Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4056. 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 17-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE _AM1_(iii).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 -0.37181 -1.28887 2.11743 C 0.94512 -0.62913 2.29273 C 0.94577 0.86651 2.01875 C -0.37066 1.5273 2.19373 C -1.52527 0.84208 2.21387 C -1.52586 -0.60273 2.09766 H 1.70128 1.35829 2.68918 H 1.28216 -0.8148 3.35106 H 0.31873 -0.83139 3.20311 H -0.35077 -2.38602 2.03723 H -0.34871 2.62446 2.27357 H -2.49857 1.34329 2.31833 H -2.49957 -1.10314 1.99324 H 0.62651 1.41632 2.94817 C -1.67927 -0.62226 -0.20941 C -0.31223 -0.11358 0.12954 C -0.39773 1.21992 0.31203 C -1.82338 1.62519 0.09816 O -2.56825 0.4712 -0.21719 H 0.54696 -0.78201 0.19452 H 0.37186 1.94882 0.56825 O -2.4284 2.6798 0.13892 O -2.14651 -1.71653 -0.46274 Add virtual bond connecting atoms C17 and C4 Dist= 3.60D+00. Add virtual bond connecting atoms H21 and C3 Dist= 3.59D+00. Add virtual bond connecting atoms H21 and C4 Dist= 3.47D+00. Add virtual bond connecting atoms H21 and H11 Dist= 3.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1003 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5205 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1261 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1234 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4833 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1234 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(3,21) 1.8986 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3428 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1003 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.9068 calculate D2E/DX2 analytically ! ! R14 R(4,21) 1.8361 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.4495 calculate D2E/DX2 analytically ! ! R16 R(5,12) 1.0997 calculate D2E/DX2 analytically ! ! R17 R(6,13) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(11,21) 1.9708 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4975 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4092 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.2165 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3486 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0905 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4975 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0905 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4092 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.5143 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.7943 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 121.6613 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.618 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.6653 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 61.3585 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.3531 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.865 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 51.3624 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.6174 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 108.8647 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.3551 calculate D2E/DX2 analytically ! ! A13 A(2,3,21) 134.2871 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 109.3555 calculate D2E/DX2 analytically ! ! A15 A(4,3,14) 55.4945 calculate D2E/DX2 analytically ! ! A16 A(7,3,14) 58.9613 calculate D2E/DX2 analytically ! ! A17 A(7,3,21) 114.1835 calculate D2E/DX2 analytically ! ! A18 A(14,3,21) 105.4582 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 122.5176 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 115.7898 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 79.885 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 121.6629 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 85.4303 calculate D2E/DX2 analytically ! ! A24 A(5,4,21) 118.5651 calculate D2E/DX2 analytically ! ! A25 A(11,4,17) 103.4523 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 120.5176 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 121.9957 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 117.4867 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 120.5187 calculate D2E/DX2 analytically ! ! A30 A(1,6,13) 121.9954 calculate D2E/DX2 analytically ! ! A31 A(5,6,13) 117.4859 calculate D2E/DX2 analytically ! ! A32 A(16,15,19) 108.2733 calculate D2E/DX2 analytically ! ! A33 A(16,15,23) 134.6932 calculate D2E/DX2 analytically ! ! A34 A(19,15,23) 117.0335 calculate D2E/DX2 analytically ! ! A35 A(15,16,17) 107.9764 calculate D2E/DX2 analytically ! ! A36 A(15,16,20) 121.6363 calculate D2E/DX2 analytically ! ! A37 A(17,16,20) 130.3873 calculate D2E/DX2 analytically ! ! A38 A(4,17,16) 106.9793 calculate D2E/DX2 analytically ! ! A39 A(4,17,18) 96.363 calculate D2E/DX2 analytically ! ! A40 A(16,17,18) 107.9764 calculate D2E/DX2 analytically ! ! A41 A(16,17,21) 130.3873 calculate D2E/DX2 analytically ! ! A42 A(18,17,21) 121.6363 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 108.2733 calculate D2E/DX2 analytically ! ! A44 A(17,18,22) 134.6932 calculate D2E/DX2 analytically ! ! A45 A(19,18,22) 117.0335 calculate D2E/DX2 analytically ! ! A46 A(15,19,18) 107.5006 calculate D2E/DX2 analytically ! ! A47 A(3,21,11) 69.1985 calculate D2E/DX2 analytically ! ! A48 A(3,21,17) 90.6757 calculate D2E/DX2 analytically ! ! A49 A(11,21,17) 100.0454 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -18.0635 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 103.8401 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) 80.8532 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 163.9021 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -74.1943 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -97.1811 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.6743 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.3838 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) 179.595 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,13) -0.4631 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 24.9458 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 147.7535 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 84.9794 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,21) -52.5207 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -96.0336 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,7) 26.7741 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,14) -36.0 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,21) -173.5001 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -41.4377 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,7) 81.37 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,14) 18.5959 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,21) -118.9042 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -18.031 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 163.9227 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,17) -95.9259 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,5) -140.5736 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,11) 41.3802 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,17) 141.5315 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,5) -115.3508 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,11) 66.603 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,17) 166.7543 calculate D2E/DX2 analytically ! ! D32 D(2,3,21,11) 129.8857 calculate D2E/DX2 analytically ! ! D33 D(2,3,21,17) 29.3921 calculate D2E/DX2 analytically ! ! D34 D(7,3,21,11) -71.1805 calculate D2E/DX2 analytically ! ! D35 D(7,3,21,17) -171.674 calculate D2E/DX2 analytically ! ! D36 D(14,3,21,11) -8.713 calculate D2E/DX2 analytically ! ! D37 D(14,3,21,17) -109.2065 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 1.6407 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,12) -178.4017 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) 179.5738 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,12) -0.4686 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,6) 76.5769 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,12) -103.4655 calculate D2E/DX2 analytically ! ! D44 D(21,4,5,6) 83.5657 calculate D2E/DX2 analytically ! ! D45 D(21,4,5,12) -96.4767 calculate D2E/DX2 analytically ! ! D46 D(3,4,17,16) 60.655 calculate D2E/DX2 analytically ! ! D47 D(3,4,17,18) 171.6779 calculate D2E/DX2 analytically ! ! D48 D(5,4,17,16) -63.5424 calculate D2E/DX2 analytically ! ! D49 D(5,4,17,18) 47.4805 calculate D2E/DX2 analytically ! ! D50 D(11,4,17,16) 174.9688 calculate D2E/DX2 analytically ! ! D51 D(11,4,17,18) -74.0083 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) 7.4211 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,13) -172.5234 calculate D2E/DX2 analytically ! ! D54 D(12,5,6,1) -172.5384 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,13) 7.5171 calculate D2E/DX2 analytically ! ! D56 D(19,15,16,17) -0.0061 calculate D2E/DX2 analytically ! ! D57 D(19,15,16,20) -179.9687 calculate D2E/DX2 analytically ! ! D58 D(23,15,16,17) 179.9897 calculate D2E/DX2 analytically ! ! D59 D(23,15,16,20) 0.0271 calculate D2E/DX2 analytically ! ! D60 D(16,15,19,18) 0.0098 calculate D2E/DX2 analytically ! ! D61 D(23,15,19,18) -179.9869 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,4) 102.7616 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,21) -179.9582 calculate D2E/DX2 analytically ! ! D65 D(20,16,17,4) -77.2801 calculate D2E/DX2 analytically ! ! D66 D(20,16,17,18) 179.9582 calculate D2E/DX2 analytically ! ! D67 D(20,16,17,21) 0.0 calculate D2E/DX2 analytically ! ! D68 D(4,17,18,19) -110.1818 calculate D2E/DX2 analytically ! ! D69 D(4,17,18,22) 69.8224 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) 0.0061 calculate D2E/DX2 analytically ! ! D71 D(16,17,18,22) -179.9897 calculate D2E/DX2 analytically ! ! D72 D(21,17,18,19) 179.9687 calculate D2E/DX2 analytically ! ! D73 D(21,17,18,22) -0.0271 calculate D2E/DX2 analytically ! ! D74 D(16,17,21,3) -50.244 calculate D2E/DX2 analytically ! ! D75 D(16,17,21,11) -119.2299 calculate D2E/DX2 analytically ! ! D76 D(18,17,21,3) 129.8027 calculate D2E/DX2 analytically ! ! D77 D(18,17,21,11) 60.8167 calculate D2E/DX2 analytically ! ! D78 D(17,18,19,15) -0.0098 calculate D2E/DX2 analytically ! ! D79 D(22,18,19,15) 179.9869 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 -0.371810 -1.288871 2.117427 2 6 0 0.945122 -0.629134 2.292731 3 6 0 0.945766 0.866512 2.018750 4 6 0 -0.370661 1.527304 2.193732 5 6 0 -1.525271 0.842082 2.213866 6 6 0 -1.525857 -0.602732 2.097657 7 1 0 1.701280 1.358291 2.689178 8 1 0 1.282161 -0.814800 3.351061 9 1 0 0.318732 -0.831385 3.203107 10 1 0 -0.350775 -2.386016 2.037232 11 1 0 -0.348708 2.624465 2.273574 12 1 0 -2.498566 1.343289 2.318332 13 1 0 -2.499573 -1.103144 1.993242 14 1 0 0.626513 1.416323 2.948174 15 6 0 -1.679275 -0.622257 -0.209413 16 6 0 -0.312228 -0.113581 0.129536 17 6 0 -0.397731 1.219918 0.312031 18 6 0 -1.823379 1.625185 0.098160 19 8 0 -2.568246 0.471195 -0.217195 20 1 0 0.546956 -0.782005 0.194519 21 1 0 0.371858 1.948820 0.568245 22 8 0 -2.428403 2.679798 0.138917 23 8 0 -2.146514 -1.716532 -0.462740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483339 0.000000 3 C 2.528126 1.520534 0.000000 4 C 2.817209 2.528104 1.483322 0.000000 5 C 2.425023 2.876377 2.478850 1.342781 0.000000 6 C 1.342759 2.478808 2.876426 2.425028 1.449481 7 H 3.410582 2.163055 1.123442 2.137047 3.301973 8 H 2.117124 1.126113 2.171411 3.091388 3.452557 9 H 1.365592 1.123412 2.163037 2.656598 2.679448 10 H 1.100273 2.198013 3.501471 3.916499 3.439660 11 H 3.916518 3.501467 2.197953 1.100281 2.136528 12 H 3.389945 3.968639 3.490056 2.139479 1.099738 13 H 2.139461 3.490029 3.968697 3.389944 2.186743 14 H 3.000811 2.171409 1.126075 1.255330 2.345024 15 C 2.751004 3.626049 3.751265 3.479683 2.835540 16 C 2.310102 2.554631 2.472299 2.637579 2.594070 17 C 3.090979 3.024139 2.200630 1.906835 2.243008 18 C 3.830955 4.190787 3.454333 2.551744 2.275595 19 O 3.656860 4.455806 4.183779 3.428894 2.671219 20 H 2.190575 2.141121 2.490879 3.189323 3.318064 21 H 3.665468 3.154098 1.898612 1.836088 2.744456 22 O 4.888191 5.193132 4.266942 3.128068 2.915177 23 O 3.160654 4.281736 4.732030 4.553347 3.754553 6 7 8 9 10 6 C 0.000000 7 H 3.822293 0.000000 8 H 3.082362 2.309995 0.000000 9 H 2.162594 2.640122 0.974864 0.000000 10 H 2.136486 4.319236 2.619417 2.055330 0.000000 11 H 3.439684 2.445072 3.955914 3.640386 5.016052 12 H 2.186746 4.216214 4.474123 3.667316 4.312742 13 H 1.099744 4.918349 4.028440 3.079038 2.503004 14 H 3.071263 1.107055 2.360107 2.282962 4.030222 15 C 2.312248 4.873659 4.635100 3.959932 3.150107 16 C 2.363402 3.573849 3.662241 3.218726 2.967281 17 C 2.789836 3.174244 4.024651 3.616557 3.997660 18 C 3.008343 4.382674 5.116568 4.501564 4.692366 19 O 2.756526 5.240496 5.404800 4.661526 4.261840 20 H 2.819686 3.483771 3.241197 3.017636 2.602761 21 H 3.528575 2.571857 4.026204 3.830779 4.633674 22 O 3.927627 5.030357 6.024813 5.409660 5.795051 23 O 2.860315 5.847619 5.207112 4.505481 3.150040 11 12 13 14 15 11 H 0.000000 12 H 2.503059 0.000000 13 H 4.312757 2.467938 0.000000 14 H 1.692852 3.188754 4.126987 0.000000 15 C 4.298469 3.305163 2.399131 4.409402 0.000000 16 C 3.477805 3.419558 3.039262 3.341641 1.497483 17 C 2.413049 2.907572 3.555394 2.834943 2.303881 18 C 2.811697 2.337629 3.390038 3.764064 2.272964 19 O 3.970749 2.682219 2.714644 4.595575 1.409244 20 H 4.090076 4.278161 3.552446 3.524428 2.268212 21 H 1.970750 3.415964 4.426084 2.452033 3.379695 22 O 2.980763 2.557543 4.213578 4.338295 3.403836 23 O 5.437258 4.149796 2.555923 5.398037 1.216522 16 17 18 19 20 16 C 0.000000 17 C 1.348641 0.000000 18 C 2.303881 1.497483 0.000000 19 O 2.356226 2.356226 1.409244 0.000000 20 H 1.090510 2.216740 3.379695 3.382973 0.000000 21 H 2.216740 1.090510 2.268212 3.382973 2.761836 22 O 3.504462 2.506960 1.216522 2.241495 4.565078 23 O 2.506960 3.504462 3.403836 2.241495 2.925767 21 22 23 21 H 0.000000 22 O 2.925767 0.000000 23 O 4.565078 4.446254 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 -1.564035 1.251839 0.446670 2 6 0 -2.457626 0.392737 -0.368028 3 6 0 -1.911847 -0.997347 -0.654062 4 6 0 -0.924711 -1.489700 0.337601 5 6 0 -0.281440 -0.669569 1.184151 6 6 0 -0.558903 0.753107 1.184219 7 1 0 -2.770460 -1.719304 -0.714760 8 1 0 -3.437869 0.303504 0.179047 9 1 0 -2.656998 0.485095 0.733686 10 1 0 -1.795348 2.327486 0.437823 11 1 0 -0.723856 -2.571291 0.316699 12 1 0 0.467831 -1.040613 1.898536 13 1 0 0.082183 1.395236 1.805602 14 1 0 -2.158696 -1.679685 0.207057 15 6 0 1.058910 1.277043 -0.382517 16 6 0 -0.014810 0.522830 -1.104143 17 6 0 0.253367 -0.793994 -0.990609 18 6 0 1.510888 -0.942296 -0.191171 19 8 0 1.966735 0.344604 0.158203 20 1 0 -0.834716 1.036113 -1.607637 21 1 0 -0.285525 -1.660565 -1.375135 22 8 0 2.174619 -1.886972 0.192201 23 8 0 1.290482 2.454384 -0.182101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3304365 1.0339883 0.7277638 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 486.3622441036 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) = 0.478924416265 A.U. after 19 cycles NFock= 18 Conv=0.36D-08 -V/T= 1.0101 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=1.29D-02 Max=1.25D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.81D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.98D-04 Max=8.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.45D-04 Max=1.96D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.78D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.93D-06 Max=1.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.29D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.41D-07 Max=5.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 69 RMS=9.93D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 29 RMS=2.14D-08 Max=1.89D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.00D-09 Max=6.72D-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 -- -1.64771 -1.49372 -1.43956 -1.36125 -1.30245 Alpha occ. eigenvalues -- -1.23532 -1.18575 -0.97881 -0.92520 -0.87400 Alpha occ. eigenvalues -- -0.81960 -0.81327 -0.68660 -0.67908 -0.65894 Alpha occ. eigenvalues -- -0.64427 -0.62198 -0.60546 -0.58495 -0.57999 Alpha occ. eigenvalues -- -0.56249 -0.54918 -0.53059 -0.51729 -0.50303 Alpha occ. eigenvalues -- -0.47721 -0.46715 -0.44314 -0.43688 -0.41810 Alpha occ. eigenvalues -- -0.40921 -0.38440 -0.34996 -0.31460 Alpha virt. eigenvalues -- -0.04189 -0.00774 0.01815 0.02522 0.04078 Alpha virt. eigenvalues -- 0.06584 0.07302 0.07967 0.08471 0.09054 Alpha virt. eigenvalues -- 0.09305 0.10286 0.10342 0.11621 0.12379 Alpha virt. eigenvalues -- 0.12421 0.12927 0.14447 0.15232 0.16304 Alpha virt. eigenvalues -- 0.16499 0.16793 0.17245 0.17863 0.17970 Alpha virt. eigenvalues -- 0.21029 0.23859 0.24467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254243 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.250471 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.078042 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.240551 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.224126 7 H 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 H 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 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831847 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831133 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858187 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837594 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821762 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 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 H 0.822425 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871743 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.665236 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.237182 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.161772 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.676903 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.266572 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.791218 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.789252 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.286852 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.286780 Mulliken charges: 1 1 C -0.067161 2 C -0.254243 3 C -0.250471 4 C -0.078042 5 C -0.240551 6 C -0.224126 7 H 0.168153 8 H 0.168867 9 H 0.141813 10 H 0.162406 11 H 0.151050 12 H 0.178238 13 H 0.177575 14 H 0.128257 15 C 0.334764 16 C -0.237182 17 C -0.161772 18 C 0.323097 19 O -0.266572 20 H 0.208782 21 H 0.210748 22 O -0.286852 23 O -0.286780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095245 2 C 0.056438 3 C 0.045939 4 C 0.073008 5 C -0.062313 6 C -0.046551 15 C 0.334764 16 C -0.028400 17 C 0.048977 18 C 0.323097 19 O -0.266572 22 O -0.286852 23 O -0.286780 APT charges: 1 1 C -0.067161 2 C -0.254243 3 C -0.250471 4 C -0.078042 5 C -0.240551 6 C -0.224126 7 H 0.168153 8 H 0.168867 9 H 0.141813 10 H 0.162406 11 H 0.151050 12 H 0.178238 13 H 0.177575 14 H 0.128257 15 C 0.334764 16 C -0.237182 17 C -0.161772 18 C 0.323097 19 O -0.266572 20 H 0.208782 21 H 0.210748 22 O -0.286852 23 O -0.286780 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095245 2 C 0.056438 3 C 0.045939 4 C 0.073008 5 C -0.062313 6 C -0.046551 15 C 0.334764 16 C -0.028400 17 C 0.048977 18 C 0.323097 19 O -0.266572 22 O -0.286852 23 O -0.286780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.8549 Y= -2.7652 Z= 1.8672 Tot= 8.5342 N-N= 4.863622441036D+02 E-N=-8.732846122506D+02 KE=-4.747975307929D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.229 -6.497 112.118 20.639 -1.422 67.236 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 -0.004176399 -0.058242477 -0.047340161 2 6 -0.004329761 0.055923724 -0.028568148 3 6 0.055716546 -0.079365578 0.064617457 4 6 -0.046081832 0.040136696 -0.009993348 5 6 -0.052123410 -0.039413800 0.069495638 6 6 -0.037827385 0.019023668 0.033432601 7 1 0.060549593 0.012979919 -0.038649616 8 1 0.082900147 -0.024347937 0.007456234 9 1 -0.043795407 0.016488366 0.114301321 10 1 -0.001902199 -0.005422520 -0.003422230 11 1 -0.010821423 0.017950029 0.000837067 12 1 -0.003110937 0.000690083 0.004991185 13 1 -0.002919491 -0.001483069 0.002573891 14 1 0.020535045 0.012972775 0.137291685 15 6 0.011095410 0.007660879 -0.022622691 16 6 0.001912279 -0.029363872 -0.066728619 17 6 -0.016075120 0.031020106 -0.099260790 18 6 -0.004136553 0.000147411 -0.038607198 19 8 -0.006925647 0.003007725 -0.006203162 20 1 0.004628948 -0.000249557 -0.018930484 21 1 0.011600057 0.018961503 -0.046700937 22 8 -0.007431897 0.011702036 -0.001458230 23 8 -0.007280564 -0.010776109 -0.006511463 ------------------------------------------------------------------- Cartesian Forces: Max 0.137291685 RMS 0.039794075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.199299135 RMS 0.036144903 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 --- -0.01867 -0.01333 -0.01126 -0.00769 0.00044 Eigenvalues --- 0.00475 0.01182 0.01260 0.01281 0.01865 Eigenvalues --- 0.01916 0.02113 0.02537 0.02844 0.03009 Eigenvalues --- 0.03157 0.03415 0.03996 0.04433 0.04661 Eigenvalues --- 0.05460 0.06276 0.07109 0.07872 0.08335 Eigenvalues --- 0.08720 0.09875 0.10971 0.11387 0.11468 Eigenvalues --- 0.11781 0.12736 0.14500 0.16154 0.17277 Eigenvalues --- 0.18740 0.19746 0.22951 0.24602 0.26074 Eigenvalues --- 0.29712 0.30565 0.31103 0.33027 0.34143 Eigenvalues --- 0.34545 0.35268 0.36192 0.36655 0.36943 Eigenvalues --- 0.37759 0.38960 0.41476 0.44629 0.46490 Eigenvalues --- 0.50929 0.52822 0.71472 0.76313 0.81229 Eigenvalues --- 1.19033 1.20046 1.51074 Eigenvectors required to have negative eigenvalues: D33 R13 D75 A49 D74 1 -0.31620 0.31382 0.26947 0.25788 0.23499 D37 D35 A42 D38 A41 1 -0.21549 -0.21021 -0.18865 0.18777 0.18710 RFO step: Lambda0=2.545930653D-03 Lambda=-2.26557067D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.05674297 RMS(Int)= 0.00273328 Iteration 2 RMS(Cart)= 0.00286191 RMS(Int)= 0.00169895 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00169894 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80310 0.07324 0.00000 0.02448 0.02433 2.82743 R2 2.53745 0.05651 0.00000 0.01203 0.01174 2.54918 R3 2.07921 0.00562 0.00000 0.00422 0.00422 2.08343 R4 2.87339 -0.00202 0.00000 -0.02670 -0.02668 2.84671 R5 2.12804 0.03583 0.00000 0.03238 0.03238 2.16043 R6 2.12294 0.11408 0.00000 0.10856 0.10856 2.23150 R7 2.80307 0.07975 0.00000 0.01763 0.01740 2.82047 R8 2.12300 0.02334 0.00000 -0.00293 -0.00293 2.12006 R9 2.12797 0.11383 0.00000 0.06419 0.06419 2.19216 R10 3.58786 0.08011 0.00000 0.04764 0.04726 3.63511 R11 2.53749 0.06451 0.00000 0.01909 0.01929 2.55678 R12 2.07923 0.00487 0.00000 -0.00117 -0.00153 2.07770 R13 3.60340 0.19930 0.00000 0.08073 0.08162 3.68501 R14 3.46970 0.04190 0.00000 0.04490 0.04500 3.51471 R15 2.73912 0.00508 0.00000 -0.00670 -0.00685 2.73228 R16 2.07820 0.00354 0.00000 -0.00016 -0.00016 2.07805 R17 2.07822 0.00302 0.00000 0.00111 0.00111 2.07932 R18 3.72418 0.00235 0.00000 0.05497 0.05471 3.77889 R19 2.82983 0.00628 0.00000 -0.00633 -0.00634 2.82349 R20 2.66309 0.00404 0.00000 0.00212 0.00209 2.66517 R21 2.29889 0.01385 0.00000 0.00273 0.00273 2.30162 R22 2.54856 0.04582 0.00000 0.01442 0.01444 2.56301 R23 2.06076 0.00267 0.00000 -0.00087 -0.00087 2.05990 R24 2.82983 0.02444 0.00000 0.00061 0.00064 2.83047 R25 2.06076 0.00467 0.00000 0.00700 0.00753 2.06830 R26 2.66309 0.00295 0.00000 -0.00091 -0.00091 2.66217 R27 2.29889 0.01379 0.00000 0.00282 0.00282 2.30172 A1 2.13828 0.00700 0.00000 0.00930 0.00904 2.14732 A2 2.02099 -0.00140 0.00000 0.00012 0.00016 2.02116 A3 2.12339 -0.00577 0.00000 -0.00882 -0.00877 2.11462 A4 2.00046 -0.00291 0.00000 -0.02325 -0.02316 1.97730 A5 1.87911 0.02135 0.00000 0.03209 0.03101 1.91013 A6 1.07091 0.02727 0.00000 0.00104 0.00308 1.07398 A7 1.90857 0.00928 0.00000 -0.03759 -0.03730 1.87127 A8 1.90005 -0.02115 0.00000 0.04047 0.04040 1.94045 A9 0.89644 0.01169 0.00000 -0.01391 -0.01127 0.88517 A10 2.00045 -0.00222 0.00000 0.03971 0.03984 2.04030 A11 1.90005 -0.01168 0.00000 0.08419 0.07820 1.97825 A12 1.90861 -0.04476 0.00000 -0.05108 -0.05424 1.85437 A13 2.34375 0.02618 0.00000 -0.01986 -0.02085 2.32290 A14 1.90861 0.03031 0.00000 0.02550 0.01938 1.92800 A15 0.96856 0.05136 0.00000 0.07237 0.07716 1.04572 A16 1.02907 -0.00123 0.00000 0.04477 0.05622 1.08528 A17 1.99288 -0.01602 0.00000 -0.10350 -0.10421 1.88867 A18 1.84059 0.03042 0.00000 0.10785 0.11069 1.95128 A19 2.13833 0.01244 0.00000 -0.01396 -0.01488 2.12345 A20 2.02091 -0.01934 0.00000 -0.00219 -0.00118 2.01974 A21 1.39426 0.03101 0.00000 0.03316 0.03153 1.42578 A22 2.12342 0.00832 0.00000 0.01729 0.01657 2.13999 A23 1.49104 0.05853 0.00000 0.01489 0.01720 1.50824 A24 2.06935 0.04318 0.00000 0.01467 0.01528 2.08463 A25 1.80558 -0.05250 0.00000 -0.02088 -0.02115 1.78443 A26 2.10343 -0.01253 0.00000 -0.00612 -0.00582 2.09761 A27 2.12923 0.00691 0.00000 0.00102 0.00082 2.13004 A28 2.05053 0.00561 0.00000 0.00511 0.00491 2.05544 A29 2.10345 0.00280 0.00000 0.00784 0.00758 2.11103 A30 2.12922 -0.00125 0.00000 -0.00666 -0.00656 2.12266 A31 2.05052 -0.00155 0.00000 -0.00119 -0.00109 2.04943 A32 1.88973 0.00239 0.00000 0.00200 0.00198 1.89170 A33 2.35084 0.00211 0.00000 0.00263 0.00263 2.35347 A34 2.04262 -0.00450 0.00000 -0.00463 -0.00462 2.03800 A35 1.88454 0.00409 0.00000 -0.00153 -0.00150 1.88304 A36 2.12295 -0.00392 0.00000 0.00597 0.00595 2.12891 A37 2.27569 -0.00018 0.00000 -0.00444 -0.00446 2.27123 A38 1.86714 0.06226 0.00000 0.01442 0.01491 1.88205 A39 1.68185 0.04494 0.00000 0.00237 0.00247 1.68432 A40 1.88454 -0.01990 0.00000 -0.00195 -0.00206 1.88249 A41 2.27569 -0.01084 0.00000 -0.02457 -0.02393 2.25176 A42 2.12295 0.03072 0.00000 0.02652 0.02599 2.14894 A43 1.88973 0.00889 0.00000 0.00001 0.00004 1.88976 A44 2.35084 -0.00323 0.00000 0.00074 0.00072 2.35156 A45 2.04262 -0.00566 0.00000 -0.00075 -0.00077 2.04185 A46 1.87624 0.00452 0.00000 0.00147 0.00146 1.87770 A47 1.20774 0.00184 0.00000 -0.01542 -0.01479 1.19295 A48 1.58259 0.10852 0.00000 0.05847 0.05734 1.63992 A49 1.74612 0.05609 0.00000 -0.00913 -0.00921 1.73692 D1 -0.31527 -0.00830 0.00000 0.01075 0.01139 -0.30387 D2 1.81235 0.01744 0.00000 -0.02915 -0.02913 1.78322 D3 1.41116 -0.02197 0.00000 0.07092 0.07148 1.48264 D4 2.86063 -0.00237 0.00000 -0.00884 -0.00853 2.85211 D5 -1.29493 0.02337 0.00000 -0.04874 -0.04905 -1.34398 D6 -1.69613 -0.01604 0.00000 0.05133 0.05156 -1.64457 D7 0.02922 0.01055 0.00000 0.00894 0.00886 0.03809 D8 -3.11338 0.01165 0.00000 -0.00274 -0.00289 -3.11628 D9 3.13452 0.00438 0.00000 0.02986 0.03002 -3.11864 D10 -0.00808 0.00547 0.00000 0.01818 0.01826 0.01018 D11 0.43539 -0.01604 0.00000 -0.03678 -0.03802 0.39737 D12 2.57879 0.01301 0.00000 0.08880 0.09172 2.67050 D13 1.48317 0.02600 0.00000 0.03242 0.03202 1.51519 D14 -0.91666 0.00202 0.00000 -0.07060 -0.07014 -0.98680 D15 -1.67610 -0.04863 0.00000 -0.03442 -0.03574 -1.71184 D16 0.46730 -0.01958 0.00000 0.09116 0.09400 0.56130 D17 -0.62832 -0.00659 0.00000 0.03478 0.03431 -0.59401 D18 -3.02815 -0.03057 0.00000 -0.06824 -0.06786 -3.09601 D19 -0.72322 -0.03848 0.00000 -0.04812 -0.04989 -0.77312 D20 1.42017 -0.00944 0.00000 0.07746 0.07985 1.50002 D21 0.32456 0.00356 0.00000 0.02108 0.02015 0.34471 D22 -2.07527 -0.02042 0.00000 -0.08194 -0.08201 -2.15728 D23 -0.31470 0.02636 0.00000 0.05352 0.05461 -0.26009 D24 2.86099 -0.02050 0.00000 0.01573 0.01729 2.87829 D25 -1.67422 -0.06296 0.00000 0.00789 0.00839 -1.66583 D26 -2.45347 0.01995 0.00000 -0.10440 -0.10308 -2.55655 D27 0.72222 -0.02690 0.00000 -0.14218 -0.14040 0.58182 D28 2.47019 -0.06936 0.00000 -0.15003 -0.14930 2.32089 D29 -2.01325 0.06258 0.00000 0.11651 0.11365 -1.89961 D30 1.16244 0.01573 0.00000 0.07873 0.07633 1.23877 D31 2.91041 -0.02673 0.00000 0.07088 0.06743 2.97784 D32 2.26693 -0.02142 0.00000 0.06411 0.06269 2.32962 D33 0.51299 -0.03971 0.00000 0.09546 0.09440 0.60739 D34 -1.24233 -0.03163 0.00000 -0.07312 -0.06649 -1.30883 D35 -2.99628 -0.04993 0.00000 -0.04177 -0.03477 -3.03105 D36 -0.15207 -0.02321 0.00000 0.00710 0.00524 -0.14683 D37 -1.90601 -0.04151 0.00000 0.03845 0.03696 -1.86905 D38 0.02864 -0.02476 0.00000 -0.04784 -0.04714 -0.01850 D39 -3.11370 -0.03663 0.00000 -0.03215 -0.03165 3.13784 D40 3.13415 0.02429 0.00000 -0.00829 -0.00763 3.12653 D41 -0.00818 0.01242 0.00000 0.00740 0.00786 -0.00032 D42 1.33652 0.04959 0.00000 0.00608 0.00548 1.34200 D43 -1.80581 0.03772 0.00000 0.02177 0.02097 -1.78485 D44 1.45850 0.01395 0.00000 -0.04127 -0.04125 1.41725 D45 -1.68384 0.00209 0.00000 -0.02558 -0.02576 -1.70960 D46 1.05863 0.01295 0.00000 0.01776 0.01744 1.07607 D47 2.99634 0.02299 0.00000 0.01997 0.01977 3.01611 D48 -1.10902 0.02259 0.00000 0.04351 0.04302 -1.06600 D49 0.82869 0.03262 0.00000 0.04571 0.04535 0.87404 D50 3.05378 0.00324 0.00000 0.02336 0.02337 3.07716 D51 -1.29169 0.01328 0.00000 0.02556 0.02570 -1.26599 D52 0.12952 0.00169 0.00000 0.00908 0.00885 0.13837 D53 -3.01110 0.00064 0.00000 0.02025 0.02013 -2.99097 D54 -3.01136 0.01303 0.00000 -0.00592 -0.00599 -3.01735 D55 0.13120 0.01198 0.00000 0.00525 0.00530 0.13650 D56 -0.00011 0.00850 0.00000 0.00880 0.00884 0.00874 D57 -3.14105 0.02308 0.00000 0.00686 0.00686 -3.13419 D58 3.14141 -0.00404 0.00000 0.00399 0.00400 -3.13777 D59 0.00047 0.01055 0.00000 0.00205 0.00202 0.00250 D60 0.00017 0.00511 0.00000 -0.00133 -0.00133 -0.00116 D61 -3.14136 0.01511 0.00000 0.00252 0.00251 -3.13885 D62 1.79353 0.04995 0.00000 -0.00441 -0.00420 1.78933 D63 0.00000 -0.01772 0.00000 -0.01211 -0.01218 -0.01218 D64 -3.14086 0.01660 0.00000 -0.01145 -0.01171 3.13061 D65 -1.34879 0.03364 0.00000 -0.00224 -0.00199 -1.35079 D66 3.14086 -0.03402 0.00000 -0.00994 -0.00998 3.13088 D67 0.00000 0.00030 0.00000 -0.00928 -0.00951 -0.00951 D68 -1.92303 -0.05836 0.00000 -0.00436 -0.00484 -1.92787 D69 1.21863 -0.04829 0.00000 -0.01157 -0.01201 1.20662 D70 0.00011 0.02139 0.00000 0.01163 0.01170 0.01181 D71 -3.14141 0.03147 0.00000 0.00442 0.00453 -3.13689 D72 3.14105 -0.00933 0.00000 0.01102 0.01124 -3.13089 D73 -0.00047 0.00074 0.00000 0.00381 0.00407 0.00360 D74 -0.87692 -0.04245 0.00000 -0.03814 -0.03822 -0.91514 D75 -2.08096 -0.06131 0.00000 -0.03379 -0.03312 -2.11407 D76 2.26548 -0.00408 0.00000 -0.03739 -0.03767 2.22781 D77 1.06145 -0.02295 0.00000 -0.03305 -0.03257 1.02888 D78 -0.00017 -0.01564 0.00000 -0.00587 -0.00595 -0.00612 D79 3.14136 -0.02368 0.00000 -0.00012 -0.00023 3.14113 Item Value Threshold Converged? Maximum Force 0.199299 0.000450 NO RMS Force 0.036145 0.000300 NO Maximum Displacement 0.233904 0.001800 NO RMS Displacement 0.056876 0.001200 NO Predicted change in Energy=-9.027598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339408 -1.295183 2.164574 2 6 0 0.985047 -0.621755 2.340547 3 6 0 0.940232 0.859885 2.072185 4 6 0 -0.388232 1.528768 2.196375 5 6 0 -1.539499 0.819266 2.238466 6 6 0 -1.508656 -0.622895 2.139851 7 1 0 1.723640 1.436777 2.630846 8 1 0 1.342025 -0.759862 3.417817 9 1 0 0.362467 -0.899728 3.304681 10 1 0 -0.310501 -2.393077 2.068089 11 1 0 -0.366256 2.626515 2.253885 12 1 0 -2.521281 1.305416 2.333347 13 1 0 -2.471685 -1.144227 2.032553 14 1 0 0.633019 1.361664 3.071951 15 6 0 -1.729051 -0.592255 -0.280657 16 6 0 -0.353768 -0.123833 0.068047 17 6 0 -0.409081 1.215931 0.271722 18 6 0 -1.822061 1.657304 0.043375 19 8 0 -2.591279 0.523820 -0.285448 20 1 0 0.491719 -0.809254 0.127715 21 1 0 0.394681 1.904101 0.551561 22 8 0 -2.404023 2.726375 0.087760 23 8 0 -2.226656 -1.671030 -0.549119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496213 0.000000 3 C 2.508054 1.506414 0.000000 4 C 2.824552 2.555666 1.492530 0.000000 5 C 2.432401 2.908659 2.485632 1.352990 0.000000 6 C 1.348971 2.501766 2.863611 2.426561 1.445858 7 H 3.455023 2.206206 1.121889 2.158062 3.344153 8 H 2.164348 1.143249 2.143769 3.118259 3.491088 9 H 1.396015 1.180860 2.224657 2.772992 2.776550 10 H 1.102505 2.211393 3.485127 3.924713 3.443634 11 H 3.922807 3.519203 2.204747 1.099472 2.154736 12 H 3.398848 4.001047 3.499825 2.149080 1.099654 13 H 2.141687 3.509535 3.957173 3.393010 2.183272 14 H 2.971159 2.143088 1.160041 1.355548 2.389294 15 C 2.899029 3.773315 3.843130 3.525937 2.893840 16 C 2.401602 2.684140 2.580446 2.694820 2.646906 17 C 3.145383 3.098503 2.277956 1.950024 2.302883 18 C 3.926184 4.283802 3.518836 2.589941 2.366553 19 O 3.792400 4.582390 4.259453 3.467389 2.750213 20 H 2.252930 2.274896 2.601567 3.243458 3.351596 21 H 3.657337 3.151023 1.923618 1.859903 2.786318 22 O 4.974809 5.269803 4.313441 3.153401 3.001667 23 O 3.326724 4.445917 4.827623 4.599593 3.800578 6 7 8 9 10 6 C 0.000000 7 H 3.864073 0.000000 8 H 3.127033 2.364355 0.000000 9 H 2.221388 2.786773 0.995940 0.000000 10 H 2.138754 4.372894 2.687005 2.052349 0.000000 11 H 3.446266 2.434182 3.967431 3.750947 5.023339 12 H 2.186603 4.257360 4.512935 3.757945 4.317031 13 H 1.100330 4.961883 4.075669 3.116168 2.496318 14 H 3.064972 1.178843 2.263446 2.289379 3.999506 15 C 2.430715 4.951252 4.810230 4.162168 3.282050 16 C 2.423881 3.649529 3.808044 3.404527 3.025146 17 C 2.842578 3.187906 4.107073 3.777585 4.032566 18 C 3.113317 4.394955 5.219290 4.684730 4.773873 19 O 2.892940 5.287418 5.552737 4.862112 4.387410 20 H 2.843399 3.581613 3.398563 3.180881 2.630038 21 H 3.539924 2.511563 4.026112 3.929652 4.611168 22 O 4.028694 5.016768 6.105408 5.581279 5.874804 23 O 2.973999 5.947729 5.413159 4.706404 3.323067 11 12 13 14 15 11 H 0.000000 12 H 2.528982 0.000000 13 H 4.324386 2.468540 0.000000 14 H 1.807659 3.240109 4.122987 0.000000 15 C 4.317592 3.325929 2.491409 4.542814 0.000000 16 C 3.513183 3.445642 3.063668 3.493406 1.494128 17 C 2.433218 2.952913 3.595164 2.991404 2.305858 18 C 2.818703 2.420063 3.496772 3.909870 2.274680 19 O 3.977470 2.733840 2.858288 4.729715 1.410349 20 H 4.130524 4.291248 3.538697 3.660789 2.268408 21 H 1.999703 3.469296 4.438659 2.589094 3.381511 22 O 2.975662 2.659988 4.332246 4.471181 3.406557 23 O 5.457730 4.153871 2.646241 5.521514 1.217964 16 17 18 19 20 16 C 0.000000 17 C 1.356285 0.000000 18 C 2.308450 1.497819 0.000000 19 O 2.356028 2.356150 1.408762 0.000000 20 H 1.090051 2.221160 3.382987 3.384178 0.000000 21 H 2.215056 1.094496 2.287598 3.394365 2.747973 22 O 3.511071 2.508999 1.218016 2.241785 4.570295 23 O 2.506476 3.508832 3.404785 2.240499 2.930925 21 22 23 21 H 0.000000 22 O 2.953641 0.000000 23 O 4.567763 4.446824 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 -1.632341 1.275131 0.415630 2 6 0 -2.518492 0.411048 -0.425054 3 6 0 -1.960882 -0.969524 -0.653911 4 6 0 -0.963538 -1.468009 0.338290 5 6 0 -0.354403 -0.634734 1.213040 6 6 0 -0.644204 0.781597 1.190053 7 1 0 -2.751839 -1.743601 -0.837831 8 1 0 -3.530084 0.285856 0.092659 9 1 0 -2.802980 0.573605 0.709439 10 1 0 -1.842224 2.356859 0.379148 11 1 0 -0.762727 -2.548651 0.311331 12 1 0 0.378667 -0.995797 1.948895 13 1 0 -0.021241 1.436586 1.817454 14 1 0 -2.308160 -1.613200 0.246519 15 6 0 1.158214 1.257617 -0.369776 16 6 0 0.071831 0.551949 -1.114237 17 6 0 0.283639 -0.782357 -0.994760 18 6 0 1.526123 -0.979226 -0.181779 19 8 0 2.021944 0.288420 0.181324 20 1 0 -0.717355 1.094195 -1.635164 21 1 0 -0.306541 -1.612325 -1.395713 22 8 0 2.150195 -1.949524 0.208887 23 8 0 1.436462 2.424294 -0.157926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3207141 0.9803180 0.7019752 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 481.6405854696 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.000984 0.010604 0.011000 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.388450259494 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0082 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 0.002945770 -0.041326261 -0.043452610 2 6 -0.025839683 0.043787824 -0.019829538 3 6 0.022492153 -0.038346714 0.090271319 4 6 -0.032851818 0.019736451 -0.007981248 5 6 -0.031150875 -0.024295745 0.050924662 6 6 -0.023446626 0.013682328 0.017554132 7 1 0.049303019 0.009030109 -0.047016065 8 1 0.068647230 -0.021019691 -0.000560441 9 1 -0.028999099 0.011210754 0.086701839 10 1 -0.001186640 -0.003178200 -0.002636931 11 1 -0.008112969 0.012321407 0.001912097 12 1 -0.001704093 0.000808878 0.003257577 13 1 -0.001520004 -0.001176219 0.000678617 14 1 0.016978579 -0.002672935 0.100063883 15 6 0.008965560 0.004271382 -0.012383714 16 6 0.000477939 -0.018632627 -0.043003565 17 6 -0.010461544 0.016234253 -0.084676175 18 6 -0.001892854 -0.000167516 -0.025384884 19 8 -0.004681219 0.002758870 -0.003908893 20 1 0.003206259 0.000392098 -0.012344254 21 1 0.008446948 0.015528584 -0.043422882 22 8 -0.004451100 0.007227742 -0.001032842 23 8 -0.005164931 -0.006174773 -0.003730086 ------------------------------------------------------------------- Cartesian Forces: Max 0.100063883 RMS 0.030825489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138394559 RMS 0.025105948 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 --- -0.01802 -0.01198 -0.00893 -0.00141 0.00037 Eigenvalues --- 0.00478 0.01204 0.01271 0.01282 0.01871 Eigenvalues --- 0.01915 0.02109 0.02540 0.02844 0.03017 Eigenvalues --- 0.03224 0.03400 0.04001 0.04429 0.04660 Eigenvalues --- 0.05450 0.06276 0.07084 0.07898 0.08358 Eigenvalues --- 0.08716 0.09870 0.10963 0.11381 0.11450 Eigenvalues --- 0.11750 0.12735 0.14460 0.16131 0.17267 Eigenvalues --- 0.18734 0.19695 0.22983 0.24605 0.25996 Eigenvalues --- 0.29709 0.30561 0.31095 0.33006 0.34142 Eigenvalues --- 0.34547 0.35239 0.36184 0.36652 0.36939 Eigenvalues --- 0.37740 0.38963 0.41473 0.44439 0.46487 Eigenvalues --- 0.50813 0.52689 0.71450 0.76308 0.81228 Eigenvalues --- 1.19020 1.20039 1.49919 Eigenvectors required to have negative eigenvalues: R13 D33 D75 A49 D74 1 0.32358 -0.27266 0.26591 0.26446 0.23970 D35 A42 D37 A41 D44 1 -0.23699 -0.19343 -0.18960 0.18931 0.18443 RFO step: Lambda0=7.222224228D-03 Lambda=-1.63140917D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.06254926 RMS(Int)= 0.00358911 Iteration 2 RMS(Cart)= 0.00369343 RMS(Int)= 0.00226006 Iteration 3 RMS(Cart)= 0.00002257 RMS(Int)= 0.00225999 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00225999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82743 0.04405 0.00000 -0.01831 -0.01822 2.80921 R2 2.54918 0.03493 0.00000 0.00615 0.00603 2.55521 R3 2.08343 0.00336 0.00000 -0.00307 -0.00307 2.08036 R4 2.84671 -0.00236 0.00000 -0.02364 -0.02367 2.82304 R5 2.16043 0.02345 0.00000 -0.01228 -0.01228 2.14815 R6 2.23150 0.08344 0.00000 0.03960 0.03960 2.27110 R7 2.82047 0.05192 0.00000 0.03258 0.03315 2.85362 R8 2.12006 0.01566 0.00000 0.00928 0.00928 2.12935 R9 2.19216 0.08059 0.00000 0.06770 0.06770 2.25986 R10 3.63511 0.06415 0.00000 -0.01755 -0.01807 3.61705 R11 2.55678 0.03929 0.00000 0.01463 0.01468 2.57146 R12 2.07770 0.00373 0.00000 0.00274 0.00389 2.08159 R13 3.68501 0.13839 0.00000 0.05605 0.05536 3.74038 R14 3.51471 0.03156 0.00000 0.07663 0.07510 3.58981 R15 2.73228 0.00254 0.00000 -0.00407 -0.00425 2.72803 R16 2.07805 0.00216 0.00000 0.00166 0.00166 2.07971 R17 2.07932 0.00182 0.00000 -0.00074 -0.00074 2.07858 R18 3.77889 0.00542 0.00000 0.09987 0.10096 3.87985 R19 2.82349 0.00263 0.00000 -0.00695 -0.00696 2.81653 R20 2.66517 0.00282 0.00000 0.00439 0.00434 2.66952 R21 2.30162 0.00840 0.00000 0.00173 0.00173 2.30335 R22 2.56301 0.02920 0.00000 0.01233 0.01237 2.57537 R23 2.05990 0.00156 0.00000 -0.00350 -0.00350 2.05640 R24 2.83047 0.01510 0.00000 -0.00381 -0.00377 2.82670 R25 2.06830 0.00451 0.00000 0.01045 0.01149 2.07979 R26 2.66217 0.00122 0.00000 -0.00205 -0.00207 2.66010 R27 2.30172 0.00843 0.00000 0.00174 0.00174 2.30345 A1 2.14732 0.00335 0.00000 -0.01958 -0.01953 2.12779 A2 2.02116 -0.00023 0.00000 0.00717 0.00676 2.02791 A3 2.11462 -0.00317 0.00000 0.01191 0.01161 2.12622 A4 1.97730 -0.00108 0.00000 0.03420 0.03342 2.01072 A5 1.91013 0.01970 0.00000 0.04940 0.03714 1.94727 A6 1.07398 0.02453 0.00000 0.10054 0.10981 1.18379 A7 1.87127 0.01070 0.00000 0.09388 0.08955 1.96082 A8 1.94045 -0.01746 0.00000 -0.09757 -0.10148 1.83897 A9 0.88517 0.00799 0.00000 0.03976 0.05750 0.94267 A10 2.04030 -0.00169 0.00000 -0.02138 -0.02123 2.01907 A11 1.97825 -0.00409 0.00000 0.01001 0.00915 1.98740 A12 1.85437 -0.03451 0.00000 0.00410 0.00463 1.85899 A13 2.32290 0.01261 0.00000 -0.02032 -0.02045 2.30244 A14 1.92800 0.02266 0.00000 0.03643 0.03706 1.96505 A15 1.04572 0.04321 0.00000 0.03670 0.03713 1.08285 A16 1.08528 0.00601 0.00000 -0.00035 -0.00025 1.08503 A17 1.88867 -0.01224 0.00000 -0.01218 -0.01242 1.87625 A18 1.95128 0.02955 0.00000 0.03824 0.03721 1.98849 A19 2.12345 0.00642 0.00000 -0.01515 -0.01556 2.10789 A20 2.01974 -0.01207 0.00000 0.02176 0.02230 2.04204 A21 1.42578 0.02238 0.00000 0.02056 0.01928 1.44506 A22 2.13999 0.00556 0.00000 -0.00661 -0.00675 2.13324 A23 1.50824 0.03683 0.00000 0.02338 0.02624 1.53447 A24 2.08463 0.02434 0.00000 0.02524 0.02377 2.10840 A25 1.78443 -0.03489 0.00000 -0.04564 -0.04688 1.73755 A26 2.09761 -0.00743 0.00000 0.01575 0.01523 2.11284 A27 2.13004 0.00359 0.00000 -0.01430 -0.01434 2.11571 A28 2.05544 0.00389 0.00000 -0.00194 -0.00205 2.05339 A29 2.11103 0.00226 0.00000 -0.00592 -0.00611 2.10492 A30 2.12266 -0.00134 0.00000 0.00105 0.00114 2.12380 A31 2.04943 -0.00092 0.00000 0.00492 0.00500 2.05443 A32 1.89170 0.00150 0.00000 0.00068 0.00066 1.89236 A33 2.35347 0.00192 0.00000 0.00580 0.00580 2.35928 A34 2.03800 -0.00345 0.00000 -0.00652 -0.00652 2.03148 A35 1.88304 0.00300 0.00000 -0.00207 -0.00202 1.88103 A36 2.12891 -0.00227 0.00000 0.00963 0.00959 2.13850 A37 2.27123 -0.00072 0.00000 -0.00757 -0.00760 2.26363 A38 1.88205 0.04004 0.00000 0.00978 0.01128 1.89333 A39 1.68432 0.03044 0.00000 -0.00898 -0.00889 1.67543 A40 1.88249 -0.01328 0.00000 0.00011 -0.00005 1.88244 A41 2.25176 -0.00648 0.00000 -0.04967 -0.04921 2.20255 A42 2.14894 0.01975 0.00000 0.04955 0.04918 2.19812 A43 1.88976 0.00609 0.00000 -0.00027 -0.00022 1.88955 A44 2.35156 -0.00220 0.00000 -0.00035 -0.00041 2.35114 A45 2.04185 -0.00386 0.00000 0.00054 0.00048 2.04233 A46 1.87770 0.00251 0.00000 0.00136 0.00134 1.87903 A47 1.19295 -0.00118 0.00000 0.00321 0.00337 1.19632 A48 1.63992 0.07329 0.00000 0.06823 0.06742 1.70734 A49 1.73692 0.03711 0.00000 -0.07034 -0.07122 1.66570 D1 -0.30387 -0.00746 0.00000 -0.05684 -0.05807 -0.36194 D2 1.78322 0.01911 0.00000 0.11880 0.11746 1.90069 D3 1.48264 -0.01971 0.00000 -0.15558 -0.14905 1.33359 D4 2.85211 -0.00345 0.00000 -0.01750 -0.01945 2.83265 D5 -1.34398 0.02311 0.00000 0.15814 0.15608 -1.18790 D6 -1.64457 -0.01570 0.00000 -0.11624 -0.11043 -1.75500 D7 0.03809 0.00808 0.00000 0.02705 0.02784 0.06593 D8 -3.11628 0.00807 0.00000 0.03184 0.03157 -3.08470 D9 -3.11864 0.00390 0.00000 -0.01439 -0.01300 -3.13164 D10 0.01018 0.00388 0.00000 -0.00960 -0.00927 0.00091 D11 0.39737 -0.00993 0.00000 0.02999 0.03042 0.42778 D12 2.67050 0.01815 0.00000 0.07363 0.07436 2.74487 D13 1.51519 0.02393 0.00000 0.07133 0.07185 1.58704 D14 -0.98680 0.00396 0.00000 0.01391 0.01526 -0.97154 D15 -1.71184 -0.04128 0.00000 -0.11744 -0.11637 -1.82820 D16 0.56130 -0.01319 0.00000 -0.07380 -0.07242 0.48888 D17 -0.59401 -0.00742 0.00000 -0.07611 -0.07494 -0.66895 D18 -3.09601 -0.02738 0.00000 -0.13352 -0.13152 3.05565 D19 -0.77312 -0.03171 0.00000 -0.06062 -0.06179 -0.83491 D20 1.50002 -0.00363 0.00000 -0.01698 -0.01785 1.48217 D21 0.34471 0.00214 0.00000 -0.01928 -0.02036 0.32435 D22 -2.15728 -0.01782 0.00000 -0.07670 -0.07695 -2.23423 D23 -0.26009 0.02036 0.00000 0.02610 0.02623 -0.23386 D24 2.87829 -0.00920 0.00000 0.02351 0.02392 2.90220 D25 -1.66583 -0.03681 0.00000 -0.01915 -0.02068 -1.68651 D26 -2.55655 0.00509 0.00000 -0.00507 -0.00465 -2.56121 D27 0.58182 -0.02446 0.00000 -0.00766 -0.00697 0.57485 D28 2.32089 -0.05208 0.00000 -0.05032 -0.05156 2.26933 D29 -1.89961 0.04223 0.00000 -0.00788 -0.00702 -1.90663 D30 1.23877 0.01267 0.00000 -0.01047 -0.00934 1.22943 D31 2.97784 -0.01494 0.00000 -0.05313 -0.05393 2.92390 D32 2.32962 -0.01241 0.00000 -0.02368 -0.02381 2.30581 D33 0.60739 -0.02367 0.00000 0.07864 0.07883 0.68622 D34 -1.30883 -0.02475 0.00000 -0.07629 -0.07534 -1.38417 D35 -3.03105 -0.03602 0.00000 0.02603 0.02730 -3.00375 D36 -0.14683 -0.01630 0.00000 -0.07316 -0.07331 -0.22014 D37 -1.86905 -0.02756 0.00000 0.02916 0.02933 -1.83973 D38 -0.01850 -0.01966 0.00000 -0.04869 -0.04858 -0.06708 D39 3.13784 -0.02445 0.00000 -0.00845 -0.00833 3.12950 D40 3.12653 0.01198 0.00000 -0.04597 -0.04619 3.08034 D41 -0.00032 0.00719 0.00000 -0.00573 -0.00595 -0.00626 D42 1.34200 0.02946 0.00000 -0.00618 -0.00677 1.33523 D43 -1.78485 0.02467 0.00000 0.03406 0.03348 -1.75137 D44 1.41725 0.00676 0.00000 -0.08441 -0.08494 1.33231 D45 -1.70960 0.00197 0.00000 -0.04417 -0.04469 -1.75429 D46 1.07607 0.00822 0.00000 0.04665 0.04659 1.12266 D47 3.01611 0.01561 0.00000 0.04569 0.04579 3.06190 D48 -1.06600 0.01329 0.00000 0.07064 0.07026 -0.99575 D49 0.87404 0.02068 0.00000 0.06968 0.06946 0.94350 D50 3.07716 0.00182 0.00000 0.07527 0.07498 -3.13105 D51 -1.26599 0.00921 0.00000 0.07431 0.07418 -1.19181 D52 0.13837 0.00311 0.00000 0.02371 0.02289 0.16126 D53 -2.99097 0.00313 0.00000 0.01914 0.01933 -2.97164 D54 -3.01735 0.00770 0.00000 -0.01495 -0.01607 -3.03342 D55 0.13650 0.00772 0.00000 -0.01952 -0.01963 0.11686 D56 0.00874 0.00657 0.00000 0.00870 0.00874 0.01747 D57 -3.13419 0.01508 0.00000 0.00251 0.00233 -3.13186 D58 -3.13777 -0.00189 0.00000 0.00015 0.00025 -3.13752 D59 0.00250 0.00662 0.00000 -0.00604 -0.00616 -0.00366 D60 -0.00116 0.00269 0.00000 -0.00040 -0.00032 -0.00147 D61 -3.13885 0.00939 0.00000 0.00635 0.00633 -3.13252 D62 1.78933 0.03274 0.00000 -0.01898 -0.01851 1.77082 D63 -0.01218 -0.01243 0.00000 -0.01288 -0.01305 -0.02523 D64 3.13061 0.00767 0.00000 -0.00092 -0.00195 3.12866 D65 -1.35079 0.02330 0.00000 -0.01213 -0.01150 -1.36229 D66 3.13088 -0.02187 0.00000 -0.00603 -0.00605 3.12484 D67 -0.00951 -0.00178 0.00000 0.00593 0.00506 -0.00445 D68 -1.92787 -0.03733 0.00000 0.00591 0.00452 -1.92335 D69 1.20662 -0.03158 0.00000 -0.00838 -0.00956 1.19705 D70 0.01181 0.01446 0.00000 0.01300 0.01322 0.02503 D71 -3.13689 0.02021 0.00000 -0.00129 -0.00086 -3.13775 D72 -3.13089 -0.00420 0.00000 0.00181 0.00207 -3.12883 D73 0.00360 0.00154 0.00000 -0.01247 -0.01201 -0.00842 D74 -0.91514 -0.02759 0.00000 -0.06231 -0.06506 -0.98021 D75 -2.11407 -0.03793 0.00000 -0.07538 -0.07101 -2.18508 D76 2.22781 -0.00473 0.00000 -0.04867 -0.05196 2.17585 D77 1.02888 -0.01507 0.00000 -0.06174 -0.05790 0.97098 D78 -0.00612 -0.01021 0.00000 -0.00732 -0.00754 -0.01366 D79 3.14113 -0.01479 0.00000 0.00407 0.00370 -3.13836 Item Value Threshold Converged? Maximum Force 0.138395 0.000450 NO RMS Force 0.025106 0.000300 NO Maximum Displacement 0.312123 0.001800 NO RMS Displacement 0.063501 0.001200 NO Predicted change in Energy=-7.144312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302008 -1.324615 2.194036 2 6 0 0.980417 -0.603431 2.406574 3 6 0 0.944826 0.859626 2.106726 4 6 0 -0.413390 1.513381 2.197104 5 6 0 -1.545244 0.760913 2.263099 6 6 0 -1.489407 -0.678358 2.166173 7 1 0 1.746311 1.452367 2.632047 8 1 0 1.418947 -0.823943 3.431886 9 1 0 0.359252 -0.734560 3.427024 10 1 0 -0.235457 -2.420442 2.112367 11 1 0 -0.438379 2.614527 2.212032 12 1 0 -2.538045 1.229457 2.340496 13 1 0 -2.440303 -1.221206 2.061425 14 1 0 0.653907 1.408979 3.128328 15 6 0 -1.783411 -0.550063 -0.340936 16 6 0 -0.396855 -0.131980 0.011333 17 6 0 -0.413007 1.211264 0.240976 18 6 0 -1.807337 1.699806 0.007163 19 8 0 -2.610520 0.595104 -0.333500 20 1 0 0.431139 -0.836158 0.063656 21 1 0 0.448020 1.830952 0.534044 22 8 0 -2.356638 2.786316 0.066891 23 8 0 -2.321423 -1.605209 -0.628822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486571 0.000000 3 C 2.516570 1.493891 0.000000 4 C 2.840182 2.543121 1.510071 0.000000 5 C 2.428957 2.874193 2.496928 1.360756 0.000000 6 C 1.352161 2.482627 2.880003 2.441821 1.443611 7 H 3.478375 2.205388 1.126802 2.203907 3.383573 8 H 2.178218 1.136750 2.194366 3.216400 3.558688 9 H 1.518450 1.201815 2.151166 2.676362 2.686683 10 H 1.100879 2.206001 3.485964 3.938756 3.443731 11 H 3.941543 3.522227 2.236968 1.101531 2.159548 12 H 3.397734 3.967798 3.510245 2.148333 1.100535 13 H 2.144898 3.493151 3.973791 3.406575 2.184170 14 H 3.042895 2.162713 1.195865 1.420282 2.450485 15 C 3.036539 3.897487 3.927028 3.546323 2.925129 16 C 2.489089 2.802913 2.678444 2.735888 2.680766 17 C 3.202725 3.150328 2.334178 1.979321 2.360881 18 C 4.024370 4.339775 3.562088 2.602631 2.457532 19 O 3.924664 4.673256 4.320320 3.474848 2.811518 20 H 2.305344 2.417671 2.704384 3.284077 3.360696 21 H 3.643586 3.117055 1.914058 1.899644 2.847406 22 O 5.064189 5.300985 4.332751 3.151886 3.095796 23 O 3.482139 4.595578 4.922095 4.620828 3.816306 6 7 8 9 10 6 C 0.000000 7 H 3.902166 0.000000 8 H 3.175177 2.434850 0.000000 9 H 2.238402 2.708980 1.063469 0.000000 10 H 2.147124 4.381338 2.650848 2.219054 0.000000 11 H 3.456857 2.509960 4.093994 3.650864 5.040042 12 H 2.183985 4.300046 4.589703 3.665002 4.321541 13 H 1.099937 5.000134 4.114583 3.152649 2.510400 14 H 3.142692 1.200635 2.379784 2.184216 4.060494 15 C 2.527547 5.030635 4.956238 4.338498 3.451546 16 C 2.477001 3.737841 3.933972 3.549894 3.110860 17 C 2.904427 3.230791 4.204763 3.812286 4.089366 18 C 3.227704 4.424890 5.339190 4.723950 4.886628 19 O 3.021087 5.339602 5.694597 4.972836 4.551561 20 H 2.852013 3.682887 3.510113 3.365670 2.674233 21 H 3.565685 2.496097 4.048291 3.867695 4.586131 22 O 4.142831 5.019326 6.213872 5.573430 5.982785 23 O 3.059951 6.043881 5.575849 4.939022 3.539770 11 12 13 14 15 11 H 0.000000 12 H 2.518635 0.000000 13 H 4.329346 2.468437 0.000000 14 H 1.867093 3.292638 4.198844 0.000000 15 C 4.282685 3.305486 2.579395 4.670563 0.000000 16 C 3.519674 3.444300 3.092729 3.632398 1.490444 17 C 2.419681 2.987323 3.652517 3.084510 2.306274 18 C 2.751765 2.489901 3.626701 3.985470 2.276765 19 O 3.908453 2.749165 3.010585 4.827331 1.412647 20 H 4.156779 4.273970 3.519165 3.805585 2.269312 21 H 2.053129 3.541419 4.471127 2.636429 3.378477 22 O 2.882856 2.761521 4.477210 4.509195 3.409742 23 O 5.424249 4.110852 2.720114 5.661633 1.218880 16 17 18 19 20 16 C 0.000000 17 C 1.362829 0.000000 18 C 2.311908 1.495826 0.000000 19 O 2.355392 2.353452 1.407666 0.000000 20 H 1.088200 2.221703 3.383058 3.384957 0.000000 21 H 2.200033 1.100578 2.319793 3.410956 2.708326 22 O 3.515721 2.507747 1.218935 2.241915 4.570999 23 O 2.506823 3.511569 3.404686 2.238787 2.940674 21 22 23 21 H 0.000000 22 O 2.999510 0.000000 23 O 4.563910 4.446431 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 -1.707814 1.308317 0.357781 2 6 0 -2.561816 0.386888 -0.436916 3 6 0 -1.990276 -0.974814 -0.662344 4 6 0 -0.976391 -1.436069 0.357261 5 6 0 -0.425641 -0.557329 1.238253 6 6 0 -0.729901 0.852332 1.172707 7 1 0 -2.763679 -1.761913 -0.890390 8 1 0 -3.623702 0.348487 -0.033030 9 1 0 -2.877800 0.411705 0.722351 10 1 0 -1.950376 2.379681 0.285135 11 1 0 -0.714553 -2.506022 0.353511 12 1 0 0.305436 -0.887533 1.991692 13 1 0 -0.135251 1.533586 1.798922 14 1 0 -2.374309 -1.658376 0.240625 15 6 0 1.241278 1.236173 -0.362095 16 6 0 0.149062 0.568761 -1.125672 17 6 0 0.311865 -0.777848 -0.993611 18 6 0 1.537212 -1.012964 -0.168540 19 8 0 2.064884 0.237765 0.203968 20 1 0 -0.614453 1.127117 -1.663689 21 1 0 -0.334551 -1.556255 -1.426624 22 8 0 2.121679 -2.003201 0.235974 23 8 0 1.563158 2.391541 -0.144873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3147949 0.9400425 0.6811697 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 478.0613550766 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.006046 0.009280 0.007136 Ang= 1.51 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) = 0.316780475722 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0067 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 0.006131741 -0.031540517 -0.043423531 2 6 -0.046931245 0.028802144 0.018729481 3 6 0.004048096 -0.014478288 0.094844213 4 6 -0.022990327 0.002491069 -0.003184060 5 6 -0.017857022 -0.012392279 0.035610306 6 6 -0.014228510 0.008476679 0.009017419 7 1 0.040378500 0.006147599 -0.048640938 8 1 0.063890311 -0.022797408 -0.016415554 9 1 -0.016879425 0.021784342 0.058296152 10 1 -0.001048066 -0.002100008 -0.001417590 11 1 -0.005130567 0.007428597 0.002614085 12 1 -0.001045221 0.000604338 0.002570940 13 1 -0.000955305 -0.000791534 0.000189373 14 1 0.014602350 -0.005192865 0.073090023 15 6 0.006310741 0.001540662 -0.008218800 16 6 -0.001865014 -0.010163243 -0.029058895 17 6 -0.002422834 0.004169631 -0.073842902 18 6 -0.000881311 0.000134371 -0.016107544 19 8 -0.003232341 0.002399035 -0.002919304 20 1 0.002575297 0.000054400 -0.008201117 21 1 0.003722332 0.014001828 -0.040613598 22 8 -0.002738658 0.004662093 -0.000954395 23 8 -0.003453523 -0.003240645 -0.001963763 ------------------------------------------------------------------- Cartesian Forces: Max 0.094844213 RMS 0.025742906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102938698 RMS 0.018467269 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 --- -0.01670 -0.01002 -0.00498 0.00028 0.00472 Eigenvalues --- 0.00485 0.01219 0.01281 0.01335 0.01898 Eigenvalues --- 0.01915 0.02102 0.02552 0.02867 0.02997 Eigenvalues --- 0.03146 0.03455 0.03970 0.04432 0.04631 Eigenvalues --- 0.05459 0.06274 0.07003 0.07909 0.08413 Eigenvalues --- 0.08720 0.09867 0.10946 0.11363 0.11431 Eigenvalues --- 0.11708 0.12728 0.14398 0.16089 0.17242 Eigenvalues --- 0.18712 0.19586 0.22964 0.24621 0.25966 Eigenvalues --- 0.29693 0.30548 0.31063 0.32964 0.34133 Eigenvalues --- 0.34543 0.35231 0.36176 0.36637 0.36933 Eigenvalues --- 0.37735 0.38958 0.41465 0.44203 0.46460 Eigenvalues --- 0.50606 0.52523 0.71404 0.76294 0.81222 Eigenvalues --- 1.19006 1.20033 1.48903 Eigenvectors required to have negative eigenvalues: R13 D74 D2 D33 D75 1 0.34078 0.21485 0.21106 -0.20876 0.19967 D5 D35 D64 A49 D38 1 0.19861 -0.19158 -0.19062 0.18751 0.18540 RFO step: Lambda0=3.219923553D-02 Lambda=-1.27960855D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.05149499 RMS(Int)= 0.00223051 Iteration 2 RMS(Cart)= 0.00376666 RMS(Int)= 0.00127126 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00127125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80921 0.02994 0.00000 -0.00280 -0.00287 2.80634 R2 2.55521 0.02120 0.00000 0.00925 0.00887 2.56409 R3 2.08036 0.00213 0.00000 -0.00015 -0.00015 2.08021 R4 2.82304 -0.00111 0.00000 -0.01246 -0.01217 2.81087 R5 2.14815 0.01426 0.00000 -0.00025 -0.00025 2.14790 R6 2.27110 0.05585 0.00000 0.03552 0.03552 2.30662 R7 2.85362 0.03132 0.00000 -0.00647 -0.00657 2.84705 R8 2.12935 0.00928 0.00000 -0.00698 -0.00698 2.12237 R9 2.25986 0.05650 0.00000 0.01469 0.01469 2.27455 R10 3.61705 0.05176 0.00000 0.18166 0.18098 3.79803 R11 2.57146 0.02270 0.00000 0.02115 0.02121 2.59267 R12 2.08159 0.00264 0.00000 -0.00110 -0.00099 2.08060 R13 3.74038 0.10294 0.00000 -0.06889 -0.06773 3.67265 R14 3.58981 0.02497 0.00000 0.01014 0.00972 3.59953 R15 2.72803 0.00154 0.00000 -0.02076 -0.02107 2.70696 R16 2.07971 0.00138 0.00000 0.00039 0.00039 2.08010 R17 2.07858 0.00120 0.00000 0.00065 0.00065 2.07923 R18 3.87985 0.00597 0.00000 -0.01235 -0.01245 3.86740 R19 2.81653 0.00145 0.00000 -0.01157 -0.01164 2.80489 R20 2.66952 0.00189 0.00000 0.00660 0.00617 2.67569 R21 2.30335 0.00479 0.00000 0.00111 0.00111 2.30446 R22 2.57537 0.01853 0.00000 0.02489 0.02519 2.60057 R23 2.05640 0.00153 0.00000 0.00025 0.00025 2.05665 R24 2.82670 0.00996 0.00000 -0.00153 -0.00116 2.82555 R25 2.07979 0.00279 0.00000 -0.01501 -0.01437 2.06542 R26 2.66010 0.00062 0.00000 -0.00627 -0.00646 2.65364 R27 2.30345 0.00534 0.00000 0.00162 0.00162 2.30507 A1 2.12779 0.00103 0.00000 -0.00406 -0.00483 2.12296 A2 2.02791 0.00056 0.00000 0.00393 0.00422 2.03213 A3 2.12622 -0.00172 0.00000 -0.00075 -0.00045 2.12578 A4 2.01072 -0.00078 0.00000 -0.00591 -0.00611 2.00461 A5 1.94727 0.01541 0.00000 0.02997 0.02906 1.97633 A6 1.18379 0.02552 0.00000 0.04687 0.04697 1.23077 A7 1.96082 0.01022 0.00000 0.02710 0.02655 1.98737 A8 1.83897 -0.01654 0.00000 -0.01706 -0.01690 1.82207 A9 0.94267 0.01293 0.00000 0.02070 0.02132 0.96399 A10 2.01907 -0.00204 0.00000 0.01983 0.01871 2.03778 A11 1.98740 0.00012 0.00000 0.04703 0.04444 2.03185 A12 1.85899 -0.02603 0.00000 -0.03958 -0.04112 1.81787 A13 2.30244 0.00495 0.00000 -0.02454 -0.02380 2.27864 A14 1.96505 0.01894 0.00000 0.02736 0.02365 1.98870 A15 1.08285 0.03493 0.00000 0.07190 0.07432 1.15716 A16 1.08503 0.00692 0.00000 0.04871 0.05203 1.13706 A17 1.87625 -0.01010 0.00000 -0.04563 -0.04489 1.83136 A18 1.98849 0.02629 0.00000 0.06232 0.06312 2.05161 A19 2.10789 0.00522 0.00000 -0.01535 -0.01781 2.09007 A20 2.04204 -0.00887 0.00000 -0.00653 -0.00710 2.03494 A21 1.44506 0.01656 0.00000 0.06634 0.06740 1.51246 A22 2.13324 0.00356 0.00000 0.02137 0.01987 2.15311 A23 1.53447 0.02460 0.00000 0.01925 0.02019 1.55466 A24 2.10840 0.01354 0.00000 0.02119 0.02185 2.13026 A25 1.73755 -0.02415 0.00000 -0.00007 -0.00095 1.73660 A26 2.11284 -0.00481 0.00000 0.00462 0.00393 2.11676 A27 2.11571 0.00207 0.00000 -0.01595 -0.01607 2.09963 A28 2.05339 0.00280 0.00000 0.00920 0.00909 2.06248 A29 2.10492 0.00142 0.00000 -0.00192 -0.00288 2.10204 A30 2.12380 -0.00088 0.00000 -0.00175 -0.00139 2.12241 A31 2.05443 -0.00055 0.00000 0.00349 0.00384 2.05827 A32 1.89236 0.00069 0.00000 -0.00111 -0.00118 1.89118 A33 2.35928 0.00161 0.00000 0.00705 0.00709 2.36636 A34 2.03148 -0.00236 0.00000 -0.00597 -0.00592 2.02556 A35 1.88103 0.00272 0.00000 0.00170 0.00220 1.88322 A36 2.13850 -0.00177 0.00000 0.00036 0.00009 2.13858 A37 2.26363 -0.00091 0.00000 -0.00197 -0.00225 2.26138 A38 1.89333 0.02771 0.00000 0.01990 0.02212 1.91546 A39 1.67543 0.02192 0.00000 0.05859 0.05548 1.73091 A40 1.88244 -0.00955 0.00000 -0.00802 -0.00922 1.87321 A41 2.20255 -0.00240 0.00000 -0.06558 -0.06784 2.13471 A42 2.19812 0.01180 0.00000 0.07224 0.06925 2.26738 A43 1.88955 0.00455 0.00000 0.00364 0.00429 1.89383 A44 2.35114 -0.00162 0.00000 -0.00356 -0.00390 2.34724 A45 2.04233 -0.00287 0.00000 0.00005 -0.00026 2.04206 A46 1.87903 0.00130 0.00000 0.00300 0.00270 1.88174 A47 1.19632 -0.00368 0.00000 -0.03296 -0.03307 1.16325 A48 1.70734 0.05223 0.00000 -0.02896 -0.02901 1.67833 A49 1.66570 0.02628 0.00000 -0.02463 -0.02494 1.64076 D1 -0.36194 -0.00772 0.00000 -0.04690 -0.04722 -0.40916 D2 1.90069 0.02062 0.00000 0.01459 0.01444 1.91513 D3 1.33359 -0.01584 0.00000 -0.04477 -0.04483 1.28876 D4 2.83265 -0.00480 0.00000 -0.02825 -0.02835 2.80430 D5 -1.18790 0.02354 0.00000 0.03323 0.03330 -1.15460 D6 -1.75500 -0.01292 0.00000 -0.02612 -0.02597 -1.78097 D7 0.06593 0.00730 0.00000 0.04629 0.04642 0.11235 D8 -3.08470 0.00627 0.00000 0.02167 0.02199 -3.06271 D9 -3.13164 0.00429 0.00000 0.02672 0.02667 -3.10497 D10 0.00091 0.00326 0.00000 0.00211 0.00225 0.00316 D11 0.42778 -0.00584 0.00000 -0.02271 -0.02353 0.40425 D12 2.74487 0.02104 0.00000 0.08985 0.09035 2.83522 D13 1.58704 0.02260 0.00000 0.04409 0.04421 1.63125 D14 -0.97154 0.00615 0.00000 0.02801 0.02793 -0.94361 D15 -1.82820 -0.03689 0.00000 -0.08590 -0.08667 -1.91488 D16 0.48888 -0.01001 0.00000 0.02667 0.02721 0.51609 D17 -0.66895 -0.00845 0.00000 -0.01910 -0.01893 -0.68787 D18 3.05565 -0.02489 0.00000 -0.03517 -0.03521 3.02044 D19 -0.83491 -0.02743 0.00000 -0.06717 -0.06802 -0.90293 D20 1.48217 -0.00055 0.00000 0.04540 0.04586 1.52803 D21 0.32435 0.00101 0.00000 -0.00037 -0.00028 0.32407 D22 -2.23423 -0.01544 0.00000 -0.01644 -0.01656 -2.25080 D23 -0.23386 0.01524 0.00000 0.10281 0.10297 -0.13089 D24 2.90220 -0.00461 0.00000 0.00292 0.00424 2.90644 D25 -1.68651 -0.02294 0.00000 0.03628 0.03684 -1.64967 D26 -2.56121 -0.00280 0.00000 -0.01745 -0.01781 -2.57902 D27 0.57485 -0.02265 0.00000 -0.11735 -0.11654 0.45832 D28 2.26933 -0.04098 0.00000 -0.08399 -0.08393 2.18540 D29 -1.90663 0.03078 0.00000 0.12948 0.12705 -1.77958 D30 1.22943 0.01093 0.00000 0.02958 0.02832 1.25775 D31 2.92390 -0.00740 0.00000 0.06294 0.06093 2.98483 D32 2.30581 -0.00770 0.00000 0.01729 0.01750 2.32331 D33 0.68622 -0.01548 0.00000 0.03662 0.03630 0.72252 D34 -1.38417 -0.01976 0.00000 -0.01952 -0.01824 -1.40241 D35 -3.00375 -0.02754 0.00000 -0.00019 0.00056 -3.00319 D36 -0.22014 -0.01163 0.00000 0.02792 0.02938 -0.19076 D37 -1.83973 -0.01940 0.00000 0.04725 0.04818 -1.79155 D38 -0.06708 -0.01593 0.00000 -0.11426 -0.11432 -0.18140 D39 3.12950 -0.01740 0.00000 -0.06759 -0.06783 3.06167 D40 3.08034 0.00502 0.00000 -0.00894 -0.00849 3.07185 D41 -0.00626 0.00355 0.00000 0.03772 0.03800 0.03174 D42 1.33523 0.01777 0.00000 -0.02264 -0.02230 1.31293 D43 -1.75137 0.01630 0.00000 0.02402 0.02419 -1.72718 D44 1.33231 0.00414 0.00000 -0.02525 -0.02517 1.30714 D45 -1.75429 0.00267 0.00000 0.02142 0.02132 -1.73298 D46 1.12266 0.00699 0.00000 -0.09247 -0.09276 1.02990 D47 3.06190 0.01210 0.00000 -0.07297 -0.07301 2.98888 D48 -0.99575 0.00787 0.00000 -0.06568 -0.06657 -1.06231 D49 0.94350 0.01298 0.00000 -0.04618 -0.04682 0.89667 D50 -3.13105 0.00145 0.00000 -0.09078 -0.09040 3.06174 D51 -1.19181 0.00656 0.00000 -0.07129 -0.07065 -1.26246 D52 0.16126 0.00298 0.00000 0.03732 0.03792 0.19918 D53 -2.97164 0.00397 0.00000 0.06101 0.06149 -2.91015 D54 -3.03342 0.00439 0.00000 -0.00849 -0.00837 -3.04179 D55 0.11686 0.00538 0.00000 0.01519 0.01520 0.13206 D56 0.01747 0.00497 0.00000 0.01676 0.01581 0.03328 D57 -3.13186 0.01028 0.00000 0.02727 0.02505 -3.10681 D58 -3.13752 -0.00083 0.00000 0.01363 0.01416 -3.12336 D59 -0.00366 0.00449 0.00000 0.02414 0.02339 0.01973 D60 -0.00147 0.00152 0.00000 0.00090 0.00179 0.00032 D61 -3.13252 0.00605 0.00000 0.00326 0.00297 -3.12955 D62 1.77082 0.02321 0.00000 0.04459 0.04265 1.81347 D63 -0.02523 -0.00887 0.00000 -0.02639 -0.02574 -0.05097 D64 3.12866 0.00322 0.00000 0.08994 0.08425 -3.07028 D65 -1.36229 0.01739 0.00000 0.03305 0.03253 -1.32976 D66 3.12484 -0.01469 0.00000 -0.03793 -0.03586 3.08898 D67 -0.00445 -0.00260 0.00000 0.07840 0.07413 0.06968 D68 -1.92335 -0.02600 0.00000 -0.01459 -0.01614 -1.93949 D69 1.19705 -0.02207 0.00000 -0.00656 -0.00629 1.19076 D70 0.02503 0.01008 0.00000 0.02767 0.02753 0.05256 D71 -3.13775 0.01400 0.00000 0.03570 0.03738 -3.10037 D72 -3.12883 -0.00210 0.00000 -0.08952 -0.09502 3.05934 D73 -0.00842 0.00183 0.00000 -0.08149 -0.08517 -0.09359 D74 -0.98021 -0.02106 0.00000 -0.09778 -0.09616 -1.07636 D75 -2.18508 -0.02282 0.00000 -0.06032 -0.05920 -2.24428 D76 2.17585 -0.00668 0.00000 0.03979 0.04179 2.21763 D77 0.97098 -0.00844 0.00000 0.07725 0.07874 1.04972 D78 -0.01366 -0.00697 0.00000 -0.01689 -0.01758 -0.03124 D79 -3.13836 -0.01010 0.00000 -0.02323 -0.02540 3.11943 Item Value Threshold Converged? Maximum Force 0.102939 0.000450 NO RMS Force 0.018467 0.000300 NO Maximum Displacement 0.195213 0.001800 NO RMS Displacement 0.051471 0.001200 NO Predicted change in Energy=-4.499233D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334813 -1.309859 2.186187 2 6 0 0.956474 -0.619230 2.433139 3 6 0 0.949703 0.840328 2.146527 4 6 0 -0.388670 1.531429 2.177559 5 6 0 -1.535301 0.789308 2.307280 6 6 0 -1.513931 -0.638534 2.194351 7 1 0 1.783941 1.441977 2.597575 8 1 0 1.425593 -0.889502 3.432530 9 1 0 0.343997 -0.725070 3.483644 10 1 0 -0.290672 -2.403232 2.066387 11 1 0 -0.374686 2.632216 2.194556 12 1 0 -2.511462 1.288195 2.406565 13 1 0 -2.475837 -1.161252 2.084260 14 1 0 0.691543 1.347411 3.207174 15 6 0 -1.737553 -0.578824 -0.372976 16 6 0 -0.377498 -0.106129 -0.012545 17 6 0 -0.455559 1.241107 0.257048 18 6 0 -1.866182 1.665532 0.000783 19 8 0 -2.615496 0.531868 -0.353107 20 1 0 0.485305 -0.769049 0.011328 21 1 0 0.427543 1.843395 0.485017 22 8 0 -2.459940 2.730134 0.045110 23 8 0 -2.235107 -1.649497 -0.678265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485051 0.000000 3 C 2.504967 1.487448 0.000000 4 C 2.841811 2.549524 1.506595 0.000000 5 C 2.421226 2.865094 2.490721 1.371981 0.000000 6 C 1.356857 2.481994 2.873815 2.444429 1.432461 7 H 3.497278 2.227176 1.123111 2.214645 3.395234 8 H 2.197521 1.136618 2.207393 3.275272 3.584896 9 H 1.576755 1.220611 2.145980 2.708218 2.684946 10 H 1.100802 2.207383 3.473562 3.937451 3.435032 11 H 3.942285 3.521479 2.228716 1.101007 2.180836 12 H 3.396506 3.957974 3.499696 2.148919 1.100743 13 H 2.148593 3.492314 3.967937 3.408152 2.176932 14 H 3.026038 2.130023 1.203641 1.503606 2.465790 15 C 3.008555 3.890205 3.947560 3.574616 3.016034 16 C 2.507032 2.832689 2.705335 2.734643 2.742973 17 C 3.200559 3.192188 2.388623 1.943483 2.360809 18 C 3.996753 4.370799 3.635161 2.634270 2.489414 19 O 3.878335 4.674095 4.365085 3.515984 2.882839 20 H 2.386437 2.471763 2.713823 3.278504 3.432597 21 H 3.663083 3.184254 2.009829 1.904790 2.878281 22 O 5.042015 5.347224 4.428655 3.205369 3.120765 23 O 3.454208 4.574765 4.931703 4.656538 3.918032 6 7 8 9 10 6 C 0.000000 7 H 3.920085 0.000000 8 H 3.199510 2.502270 0.000000 9 H 2.263108 2.748572 1.095216 0.000000 10 H 2.151022 4.401341 2.665200 2.286406 0.000000 11 H 3.463479 2.497752 4.144403 3.667373 5.037780 12 H 2.179997 4.302397 4.614690 3.656088 4.321373 13 H 1.100281 5.018565 4.136765 3.178048 2.513519 14 H 3.135905 1.254546 2.365035 2.119528 4.041468 15 C 2.577740 5.030778 4.958214 4.384946 3.372302 16 C 2.538764 3.725745 3.966529 3.623117 3.099384 17 C 2.899369 3.245578 4.261679 3.862132 4.072112 18 C 3.200710 4.485165 5.398229 4.767619 4.827401 19 O 3.012114 5.374929 5.716794 5.005911 4.457978 20 H 2.963034 3.641945 3.550109 3.475468 2.737875 21 H 3.584845 2.542411 4.141577 3.949146 4.588072 22 O 4.106348 5.117123 6.298709 5.623523 5.928130 23 O 3.129547 6.036645 5.556703 4.982753 3.447036 11 12 13 14 15 11 H 0.000000 12 H 2.533210 0.000000 13 H 4.337903 2.470818 0.000000 14 H 1.952682 3.302079 4.193640 0.000000 15 C 4.331328 3.436647 2.631025 4.735859 0.000000 16 C 3.517077 3.514261 3.148476 3.690829 1.484284 17 C 2.386559 2.974790 3.632018 3.167079 2.313565 18 C 2.823416 2.519237 3.564164 4.113892 2.278898 19 O 3.990399 2.863328 2.971013 4.927192 1.415914 20 H 4.132151 4.353163 3.635826 3.838668 2.263840 21 H 2.046542 3.555045 4.473824 2.779539 3.360199 22 O 2.996330 2.767365 4.393321 4.673588 3.412600 23 O 5.481544 4.268791 2.815649 5.713438 1.219468 16 17 18 19 20 16 C 0.000000 17 C 1.376160 0.000000 18 C 2.314118 1.495215 0.000000 19 O 2.351947 2.353855 1.404245 0.000000 20 H 1.088331 2.233009 3.384788 3.382331 0.000000 21 H 2.167095 1.092974 2.351020 3.417988 2.655670 22 O 3.519129 2.505925 1.219791 2.239453 4.573827 23 O 2.505170 3.520964 3.403914 2.238029 2.941321 21 22 23 21 H 0.000000 22 O 3.052439 0.000000 23 O 4.543481 4.444658 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 -1.653922 1.314872 0.404292 2 6 0 -2.558982 0.462464 -0.407891 3 6 0 -2.046325 -0.905800 -0.686346 4 6 0 -1.015054 -1.450801 0.267216 5 6 0 -0.484122 -0.635619 1.234647 6 6 0 -0.718758 0.777476 1.227540 7 1 0 -2.803630 -1.664588 -1.021172 8 1 0 -3.637556 0.485493 -0.050050 9 1 0 -2.905169 0.424595 0.761985 10 1 0 -1.828982 2.400586 0.355866 11 1 0 -0.805504 -2.529753 0.202652 12 1 0 0.213002 -1.042893 1.982833 13 1 0 -0.098295 1.406224 1.883527 14 1 0 -2.511432 -1.579632 0.195911 15 6 0 1.252866 1.238284 -0.367796 16 6 0 0.175526 0.569653 -1.139397 17 6 0 0.321422 -0.789336 -0.979148 18 6 0 1.548005 -1.011224 -0.153360 19 8 0 2.067646 0.239372 0.217971 20 1 0 -0.565809 1.124662 -1.711106 21 1 0 -0.311860 -1.510556 -1.502013 22 8 0 2.143074 -1.998646 0.245114 23 8 0 1.580693 2.392531 -0.150208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3092749 0.9257634 0.6765755 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 476.6113936720 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.010462 0.001875 0.005846 Ang= -1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.273230106793 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0058 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 0.007450609 -0.026178484 -0.042730819 2 6 -0.053769373 0.022570372 0.030829108 3 6 -0.002450523 0.003905987 0.103745328 4 6 -0.017561847 -0.008423378 -0.006775908 5 6 -0.013283311 -0.000173085 0.028709886 6 6 -0.008662583 0.003890145 0.006079491 7 1 0.035657368 0.002813303 -0.051465129 8 1 0.058584258 -0.023089564 -0.022912346 9 1 -0.010647570 0.020511774 0.043738983 10 1 -0.001064451 -0.001527995 -0.001088681 11 1 -0.005002514 0.005680760 0.004252279 12 1 -0.001078232 0.000280400 0.002372977 13 1 -0.000653712 -0.000875434 0.000271274 14 1 0.013699875 -0.010262063 0.055492626 15 6 0.004751138 0.001951388 -0.006453005 16 6 -0.004149941 -0.006014315 -0.018832984 17 6 -0.000366260 -0.010846811 -0.066916610 18 6 0.000501831 0.003195524 -0.012572064 19 8 -0.002465271 0.001297992 -0.002611027 20 1 0.001753364 0.000844112 -0.005503627 21 1 0.003375539 0.019607017 -0.035771418 22 8 -0.002039277 0.003242714 -0.000442100 23 8 -0.002579119 -0.002400360 -0.001416235 ------------------------------------------------------------------- Cartesian Forces: Max 0.103745328 RMS 0.024249579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081322937 RMS 0.014858718 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 --- -0.01509 -0.00669 -0.00228 0.00037 0.00399 Eigenvalues --- 0.00675 0.01224 0.01280 0.01506 0.01894 Eigenvalues --- 0.01921 0.02124 0.02538 0.02876 0.02978 Eigenvalues --- 0.03189 0.03482 0.03936 0.04467 0.04643 Eigenvalues --- 0.05458 0.06249 0.06953 0.07933 0.08473 Eigenvalues --- 0.08712 0.09872 0.10912 0.11329 0.11418 Eigenvalues --- 0.11669 0.12723 0.14383 0.16036 0.17230 Eigenvalues --- 0.18659 0.19542 0.22947 0.24682 0.25914 Eigenvalues --- 0.29682 0.30516 0.31044 0.32953 0.34131 Eigenvalues --- 0.34523 0.35211 0.36169 0.36635 0.36929 Eigenvalues --- 0.37725 0.38950 0.41453 0.44079 0.46501 Eigenvalues --- 0.50539 0.52484 0.71302 0.76273 0.81205 Eigenvalues --- 1.19001 1.20029 1.48624 Eigenvectors required to have negative eigenvalues: D5 R13 D2 D33 A8 1 0.28655 0.27656 0.26931 -0.24595 -0.21306 D35 A49 D75 D3 D74 1 -0.19672 0.19293 0.17472 -0.16860 0.16603 RFO step: Lambda0=4.650348382D-02 Lambda=-1.01879907D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04050298 RMS(Int)= 0.00255821 Iteration 2 RMS(Cart)= 0.00239677 RMS(Int)= 0.00157242 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00157241 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80634 0.02201 0.00000 0.01098 0.01112 2.81746 R2 2.56409 0.01554 0.00000 0.00950 0.00929 2.57338 R3 2.08021 0.00159 0.00000 0.00423 0.00423 2.08444 R4 2.81087 0.00095 0.00000 -0.01167 -0.01168 2.79919 R5 2.14790 0.00952 0.00000 0.02456 0.02456 2.17245 R6 2.30662 0.04121 0.00000 0.07557 0.07557 2.38219 R7 2.84705 0.02422 0.00000 0.00238 0.00183 2.84888 R8 2.12237 0.00732 0.00000 -0.00564 -0.00564 2.11674 R9 2.27455 0.04164 0.00000 -0.00721 -0.00721 2.26734 R10 3.79803 0.04383 0.00000 0.10762 0.10685 3.90488 R11 2.59267 0.01514 0.00000 0.01416 0.01431 2.60698 R12 2.08060 0.00280 0.00000 -0.00112 -0.00111 2.07949 R13 3.67265 0.08132 0.00000 -0.06100 -0.06031 3.61234 R14 3.59953 0.02175 0.00000 0.00886 0.00936 3.60889 R15 2.70696 0.00495 0.00000 -0.01424 -0.01449 2.69247 R16 2.08010 0.00130 0.00000 -0.00008 -0.00008 2.08002 R17 2.07923 0.00096 0.00000 0.00137 0.00137 2.08060 R18 3.86740 0.00609 0.00000 0.02577 0.02566 3.89307 R19 2.80489 0.00101 0.00000 -0.00765 -0.00766 2.79723 R20 2.67569 0.00073 0.00000 0.00264 0.00249 2.67818 R21 2.30446 0.00351 0.00000 0.00121 0.00121 2.30567 R22 2.60057 0.01164 0.00000 0.01557 0.01568 2.61625 R23 2.05665 0.00076 0.00000 -0.00020 -0.00020 2.05645 R24 2.82555 0.00763 0.00000 0.00037 0.00049 2.82604 R25 2.06542 0.00333 0.00000 -0.00218 -0.00167 2.06375 R26 2.65364 0.00043 0.00000 -0.00346 -0.00354 2.65010 R27 2.30507 0.00381 0.00000 0.00045 0.00045 2.30552 A1 2.12296 -0.00041 0.00000 0.00781 0.00712 2.13008 A2 2.03213 0.00109 0.00000 0.00409 0.00436 2.03650 A3 2.12578 -0.00085 0.00000 -0.01075 -0.01047 2.11531 A4 2.00461 -0.00024 0.00000 -0.02785 -0.02795 1.97666 A5 1.97633 0.01315 0.00000 0.04230 0.03873 2.01507 A6 1.23077 0.02306 0.00000 -0.03214 -0.02727 1.20350 A7 1.98737 0.00975 0.00000 -0.05656 -0.05522 1.93215 A8 1.82207 -0.01415 0.00000 0.08897 0.08850 1.91057 A9 0.96399 0.01359 0.00000 -0.04701 -0.03892 0.92506 A10 2.03778 -0.00245 0.00000 0.04188 0.04029 2.07807 A11 2.03185 0.00207 0.00000 0.05815 0.05154 2.08339 A12 1.81787 -0.02106 0.00000 -0.02449 -0.02703 1.79084 A13 2.27864 0.00152 0.00000 -0.02931 -0.02931 2.24933 A14 1.98870 0.01507 0.00000 0.01403 0.00712 1.99582 A15 1.15716 0.03058 0.00000 0.08679 0.08870 1.24586 A16 1.13706 0.00905 0.00000 0.06727 0.07212 1.20918 A17 1.83136 -0.00978 0.00000 -0.08891 -0.08845 1.74292 A18 2.05161 0.02408 0.00000 0.08055 0.08183 2.13343 A19 2.09007 0.00465 0.00000 -0.02060 -0.02364 2.06644 A20 2.03494 -0.00787 0.00000 -0.00114 -0.00223 2.03272 A21 1.51246 0.01296 0.00000 0.05719 0.05710 1.56956 A22 2.15311 0.00178 0.00000 0.01053 0.00834 2.16146 A23 1.55466 0.01812 0.00000 0.04375 0.04578 1.60044 A24 2.13026 0.01006 0.00000 0.04777 0.04892 2.17918 A25 1.73660 -0.01752 0.00000 0.00075 -0.00002 1.73658 A26 2.11676 -0.00546 0.00000 -0.00726 -0.00794 2.10883 A27 2.09963 0.00275 0.00000 -0.00675 -0.00713 2.09250 A28 2.06248 0.00270 0.00000 0.00923 0.00898 2.07145 A29 2.10204 0.00202 0.00000 0.00419 0.00307 2.10511 A30 2.12241 -0.00133 0.00000 -0.00709 -0.00669 2.11572 A31 2.05827 -0.00074 0.00000 0.00206 0.00243 2.06070 A32 1.89118 0.00045 0.00000 0.00123 0.00122 1.89241 A33 2.36636 0.00137 0.00000 0.00393 0.00394 2.37030 A34 2.02556 -0.00187 0.00000 -0.00515 -0.00515 2.02041 A35 1.88322 0.00274 0.00000 -0.00043 -0.00028 1.88294 A36 2.13858 -0.00121 0.00000 0.00741 0.00728 2.14586 A37 2.26138 -0.00153 0.00000 -0.00700 -0.00714 2.25423 A38 1.91546 0.01953 0.00000 0.01892 0.01963 1.93508 A39 1.73091 0.01723 0.00000 0.01871 0.01788 1.74879 A40 1.87321 -0.00771 0.00000 -0.00461 -0.00501 1.86820 A41 2.13471 0.00056 0.00000 -0.03462 -0.03551 2.09920 A42 2.26738 0.00613 0.00000 0.03026 0.02907 2.29645 A43 1.89383 0.00384 0.00000 0.00163 0.00183 1.89567 A44 2.34724 -0.00155 0.00000 -0.00317 -0.00329 2.34395 A45 2.04206 -0.00227 0.00000 0.00150 0.00140 2.04347 A46 1.88174 0.00027 0.00000 0.00113 0.00100 1.88274 A47 1.16325 -0.00404 0.00000 -0.02265 -0.02277 1.14048 A48 1.67833 0.03844 0.00000 -0.00485 -0.00606 1.67226 A49 1.64076 0.02132 0.00000 -0.04275 -0.04273 1.59803 D1 -0.40916 -0.00777 0.00000 -0.01050 -0.01043 -0.41959 D2 1.91513 0.02030 0.00000 -0.08015 -0.08143 1.83370 D3 1.28876 -0.01412 0.00000 0.08578 0.08768 1.37643 D4 2.80430 -0.00512 0.00000 -0.02785 -0.02800 2.77630 D5 -1.15460 0.02296 0.00000 -0.09749 -0.09899 -1.25359 D6 -1.78097 -0.01146 0.00000 0.06844 0.07011 -1.71086 D7 0.11235 0.00731 0.00000 0.03432 0.03404 0.14639 D8 -3.06271 0.00560 0.00000 0.00435 0.00452 -3.05819 D9 -3.10497 0.00459 0.00000 0.05326 0.05304 -3.05192 D10 0.00316 0.00288 0.00000 0.02329 0.02352 0.02668 D11 0.40425 -0.00424 0.00000 -0.06448 -0.06592 0.33834 D12 2.83522 0.02164 0.00000 0.09504 0.09773 2.93295 D13 1.63125 0.02052 0.00000 0.02578 0.02525 1.65650 D14 -0.94361 0.00569 0.00000 -0.05287 -0.05174 -0.99535 D15 -1.91488 -0.03404 0.00000 -0.04062 -0.04176 -1.95663 D16 0.51609 -0.00815 0.00000 0.11890 0.12189 0.63798 D17 -0.68787 -0.00928 0.00000 0.04964 0.04941 -0.63846 D18 3.02044 -0.02411 0.00000 -0.02901 -0.02758 2.99286 D19 -0.90293 -0.02403 0.00000 -0.06136 -0.06376 -0.96669 D20 1.52803 0.00186 0.00000 0.09815 0.09989 1.62792 D21 0.32407 0.00074 0.00000 0.02889 0.02741 0.35147 D22 -2.25080 -0.01409 0.00000 -0.04976 -0.04958 -2.30038 D23 -0.13089 0.01380 0.00000 0.12671 0.12761 -0.00328 D24 2.90644 -0.00089 0.00000 0.01217 0.01406 2.92049 D25 -1.64967 -0.01419 0.00000 0.04144 0.04255 -1.60711 D26 -2.57902 -0.00650 0.00000 -0.04618 -0.04511 -2.62413 D27 0.45832 -0.02118 0.00000 -0.16072 -0.15867 0.29965 D28 2.18540 -0.03448 0.00000 -0.13145 -0.13017 2.05523 D29 -1.77958 0.02344 0.00000 0.13171 0.12914 -1.65044 D30 1.25775 0.00876 0.00000 0.01717 0.01559 1.27334 D31 2.98483 -0.00454 0.00000 0.04644 0.04409 3.02892 D32 2.32331 -0.00544 0.00000 0.05623 0.05492 2.37823 D33 0.72252 -0.01189 0.00000 0.10305 0.10152 0.82405 D34 -1.40241 -0.01729 0.00000 -0.04109 -0.03774 -1.44015 D35 -3.00319 -0.02374 0.00000 0.00573 0.00887 -2.99433 D36 -0.19076 -0.00938 0.00000 0.00155 0.00106 -0.18971 D37 -1.79155 -0.01583 0.00000 0.04836 0.04766 -1.74389 D38 -0.18140 -0.01406 0.00000 -0.12027 -0.11867 -0.30007 D39 3.06167 -0.01399 0.00000 -0.06465 -0.06366 2.99801 D40 3.07185 0.00224 0.00000 0.00331 0.00474 3.07659 D41 0.03174 0.00231 0.00000 0.05893 0.05975 0.09149 D42 1.31293 0.01102 0.00000 -0.02793 -0.02758 1.28535 D43 -1.72718 0.01109 0.00000 0.02769 0.02743 -1.69975 D44 1.30714 0.00288 0.00000 -0.05661 -0.05682 1.25032 D45 -1.73298 0.00295 0.00000 -0.00099 -0.00180 -1.73477 D46 1.02990 0.00698 0.00000 -0.01660 -0.01600 1.01390 D47 2.98888 0.01251 0.00000 -0.00714 -0.00654 2.98234 D48 -1.06231 0.00438 0.00000 0.01040 0.00958 -1.05274 D49 0.89667 0.00991 0.00000 0.01986 0.01903 0.91571 D50 3.06174 0.00073 0.00000 -0.00872 -0.00842 3.05332 D51 -1.26246 0.00626 0.00000 0.00074 0.00103 -1.26143 D52 0.19918 0.00239 0.00000 0.03800 0.03845 0.23763 D53 -2.91015 0.00405 0.00000 0.06706 0.06723 -2.84292 D54 -3.04179 0.00233 0.00000 -0.01735 -0.01681 -3.05861 D55 0.13206 0.00399 0.00000 0.01171 0.01197 0.14403 D56 0.03328 0.00350 0.00000 0.00672 0.00644 0.03972 D57 -3.10681 0.00748 0.00000 0.02251 0.02197 -3.08485 D58 -3.12336 -0.00065 0.00000 0.00736 0.00747 -3.11589 D59 0.01973 0.00333 0.00000 0.02315 0.02300 0.04274 D60 0.00032 0.00108 0.00000 0.00537 0.00564 0.00596 D61 -3.12955 0.00429 0.00000 0.00480 0.00476 -3.12479 D62 1.81347 0.01853 0.00000 0.01229 0.01184 1.82531 D63 -0.05097 -0.00612 0.00000 -0.01524 -0.01503 -0.06600 D64 -3.07028 0.00135 0.00000 0.05111 0.04933 -3.02095 D65 -1.32976 0.01418 0.00000 -0.00496 -0.00495 -1.33471 D66 3.08898 -0.01047 0.00000 -0.03250 -0.03182 3.05716 D67 0.06968 -0.00300 0.00000 0.03386 0.03254 0.10222 D68 -1.93949 -0.01908 0.00000 -0.00799 -0.00845 -1.94794 D69 1.19076 -0.01610 0.00000 -0.01346 -0.01340 1.17736 D70 0.05256 0.00699 0.00000 0.01901 0.01896 0.07152 D71 -3.10037 0.00997 0.00000 0.01354 0.01400 -3.08636 D72 3.05934 -0.00191 0.00000 -0.06063 -0.06213 2.99721 D73 -0.09359 0.00107 0.00000 -0.06609 -0.06708 -0.16067 D74 -1.07636 -0.01581 0.00000 -0.07698 -0.07670 -1.15306 D75 -2.24428 -0.01477 0.00000 -0.05030 -0.04977 -2.29405 D76 2.21763 -0.00531 0.00000 0.01006 0.01035 2.22798 D77 1.04972 -0.00428 0.00000 0.03673 0.03727 1.08699 D78 -0.03124 -0.00500 0.00000 -0.01483 -0.01504 -0.04628 D79 3.11943 -0.00739 0.00000 -0.01042 -0.01102 3.10841 Item Value Threshold Converged? Maximum Force 0.081323 0.000450 NO RMS Force 0.014859 0.000300 NO Maximum Displacement 0.257270 0.001800 NO RMS Displacement 0.040904 0.001200 NO Predicted change in Energy=-2.605800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323497 -1.300472 2.207438 2 6 0 0.976302 -0.618198 2.468042 3 6 0 0.937392 0.837509 2.196824 4 6 0 -0.397022 1.536855 2.142029 5 6 0 -1.538526 0.788950 2.343964 6 6 0 -1.509262 -0.631486 2.236539 7 1 0 1.783680 1.483863 2.544258 8 1 0 1.446994 -0.827719 3.495739 9 1 0 0.368606 -0.861211 3.545431 10 1 0 -0.286198 -2.390175 2.040548 11 1 0 -0.375021 2.636986 2.154269 12 1 0 -2.512761 1.291231 2.444558 13 1 0 -2.466869 -1.161995 2.119205 14 1 0 0.702251 1.299332 3.278957 15 6 0 -1.748602 -0.569122 -0.413489 16 6 0 -0.393279 -0.107165 -0.038295 17 6 0 -0.470444 1.243780 0.254486 18 6 0 -1.875212 1.673372 -0.025725 19 8 0 -2.624249 0.544977 -0.389482 20 1 0 0.474866 -0.763301 -0.031368 21 1 0 0.438149 1.818033 0.447760 22 8 0 -2.463130 2.741728 0.012133 23 8 0 -2.252774 -1.633048 -0.733697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490937 0.000000 3 C 2.482120 1.481268 0.000000 4 C 2.839034 2.576152 1.507564 0.000000 5 C 2.420871 2.884410 2.480762 1.379555 0.000000 6 C 1.361774 2.496358 2.854057 2.438794 1.424793 7 H 3.508015 2.253070 1.120128 2.218121 3.400011 8 H 2.240056 1.149613 2.172523 3.290005 3.585182 9 H 1.569134 1.260602 2.242300 2.882091 2.793511 10 H 1.103039 2.217331 3.455363 3.929904 3.430338 11 H 3.938154 3.538467 2.227634 1.100418 2.192023 12 H 3.400886 3.977440 3.488666 2.151327 1.100699 13 H 2.149652 3.503260 3.948802 3.401262 2.172216 14 H 2.993207 2.099906 1.199826 1.599194 2.481084 15 C 3.071654 3.966199 4.000864 3.576672 3.080915 16 C 2.544046 2.901488 2.767463 2.730683 2.791016 17 C 3.210737 3.234171 2.433051 1.911570 2.390311 18 C 4.029713 4.427336 3.680915 2.627325 2.551664 19 O 3.929776 4.741560 4.411331 3.514671 2.951279 20 H 2.436840 2.553339 2.782330 3.282462 3.479286 21 H 3.660826 3.210353 2.066373 1.909743 2.926064 22 O 5.073143 5.399100 4.467939 3.202652 3.178943 23 O 3.533128 4.659183 4.986859 4.664965 3.980982 6 7 8 9 10 6 C 0.000000 7 H 3.925922 0.000000 8 H 3.219246 2.522317 0.000000 9 H 2.300513 2.916188 1.080052 0.000000 10 H 2.151112 4.421118 2.750055 2.243027 0.000000 11 H 3.460662 2.478260 4.138049 3.837407 5.029231 12 H 2.178789 4.301913 4.612438 3.761276 4.321291 13 H 1.101007 5.024779 4.162320 3.188183 2.503985 14 H 3.115362 1.320350 2.264063 2.202333 4.015363 15 C 2.661545 5.043812 5.055766 4.498992 3.387796 16 C 2.587509 3.733644 4.049098 3.740607 3.089529 17 C 2.919640 3.222076 4.298068 3.995661 4.053343 18 C 3.250251 4.475290 5.449148 4.920567 4.827718 19 O 3.085976 5.377563 5.792603 5.139853 4.470643 20 H 3.016213 3.660135 3.659189 3.579716 2.742038 21 H 3.604482 2.513450 4.160282 4.096187 4.557485 22 O 4.151677 5.101890 6.337628 5.786544 5.932110 23 O 3.221527 6.062432 5.676703 5.077233 3.483834 11 12 13 14 15 11 H 0.000000 12 H 2.542687 0.000000 13 H 4.336970 2.475132 0.000000 14 H 2.052987 3.321534 4.176897 0.000000 15 C 4.331193 3.494751 2.698508 4.809569 0.000000 16 C 3.512553 3.551376 3.172892 3.765976 1.480228 17 C 2.357817 2.994950 3.640143 3.244337 2.316569 18 C 2.816292 2.579689 3.604176 4.207629 2.279292 19 O 3.988257 2.932764 3.038426 5.009201 1.417234 20 H 4.130528 4.390583 3.665750 3.906969 2.264405 21 H 2.060122 3.601748 4.484799 2.890411 3.349946 22 O 2.993312 2.832507 4.436082 4.772031 3.413713 23 O 5.486300 4.326696 2.899444 5.782076 1.220107 16 17 18 19 20 16 C 0.000000 17 C 1.384459 0.000000 18 C 2.316591 1.495474 0.000000 19 O 2.350712 2.354123 1.402373 0.000000 20 H 1.088227 2.236894 3.385303 3.382950 0.000000 21 H 2.152652 1.092091 2.365746 3.420516 2.625680 22 O 3.521792 2.504672 1.220026 2.238966 4.573723 23 O 2.503922 3.525527 3.402380 2.236129 2.947837 21 22 23 21 H 0.000000 22 O 3.075777 0.000000 23 O 4.532865 4.442880 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 -1.682750 1.310443 0.391287 2 6 0 -2.596649 0.470547 -0.434701 3 6 0 -2.076846 -0.895255 -0.676656 4 6 0 -1.002470 -1.441111 0.229163 5 6 0 -0.538639 -0.641243 1.253001 6 6 0 -0.773906 0.763972 1.245570 7 1 0 -2.757389 -1.673764 -1.107322 8 1 0 -3.689212 0.432534 -0.079073 9 1 0 -3.011491 0.557997 0.752471 10 1 0 -1.812731 2.403333 0.317874 11 1 0 -0.799328 -2.520020 0.154274 12 1 0 0.143471 -1.058742 2.009281 13 1 0 -0.159745 1.395572 1.905953 14 1 0 -2.598705 -1.532462 0.195819 15 6 0 1.294243 1.236295 -0.361754 16 6 0 0.215925 0.584233 -1.138361 17 6 0 0.336289 -0.784275 -0.966826 18 6 0 1.563320 -1.016569 -0.144099 19 8 0 2.091308 0.226651 0.233106 20 1 0 -0.503932 1.141351 -1.734738 21 1 0 -0.290446 -1.468579 -1.542668 22 8 0 2.148906 -2.011507 0.250427 23 8 0 1.640836 2.384926 -0.139985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3076063 0.8999919 0.6641470 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 474.4050641332 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001787 0.005442 0.002664 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) = 0.248703356475 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0053 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 0.012388203 -0.021936630 -0.039792014 2 6 -0.055562886 0.016712895 0.023158566 3 6 -0.010583204 0.021999479 0.112196052 4 6 -0.012480144 -0.018174481 -0.007338534 5 6 -0.010328198 0.005729541 0.019593436 6 6 -0.004795853 0.002781751 0.002729927 7 1 0.030501501 -0.001384000 -0.052360695 8 1 0.051708476 -0.021792267 -0.023410407 9 1 -0.008741020 0.018047374 0.035578957 10 1 -0.000534953 -0.000342053 0.000055534 11 1 -0.004377600 0.004563607 0.005242029 12 1 -0.001034906 -0.000002026 0.002289787 13 1 -0.000205516 -0.000788621 0.000408951 14 1 0.012447001 -0.013015201 0.041774725 15 6 0.004453615 0.000738547 -0.004612211 16 6 -0.005616228 -0.004910765 -0.011090355 17 6 0.002389860 -0.016073635 -0.054176779 18 6 0.001341092 0.003828895 -0.009031597 19 8 -0.001882517 0.001451293 -0.002334670 20 1 0.000934835 0.000835262 -0.003682167 21 1 0.003563275 0.020814320 -0.034093678 22 8 -0.001722915 0.002554591 -0.000325799 23 8 -0.001861918 -0.001637879 -0.000779059 ------------------------------------------------------------------- Cartesian Forces: Max 0.112196052 RMS 0.023080798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060522807 RMS 0.011832735 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 --- -0.01172 -0.00383 0.00029 0.00140 0.00368 Eigenvalues --- 0.00648 0.01220 0.01280 0.01520 0.01888 Eigenvalues --- 0.01940 0.02123 0.02528 0.02914 0.03073 Eigenvalues --- 0.03442 0.03537 0.03888 0.04455 0.04628 Eigenvalues --- 0.05402 0.06190 0.06893 0.07979 0.08498 Eigenvalues --- 0.08645 0.09866 0.10836 0.11292 0.11410 Eigenvalues --- 0.11599 0.12714 0.14281 0.15899 0.17208 Eigenvalues --- 0.18621 0.19452 0.22942 0.24624 0.25893 Eigenvalues --- 0.29659 0.30495 0.31005 0.32902 0.34103 Eigenvalues --- 0.34493 0.35194 0.36155 0.36616 0.36923 Eigenvalues --- 0.37723 0.38939 0.41435 0.43912 0.46481 Eigenvalues --- 0.50487 0.52452 0.71132 0.76255 0.81163 Eigenvalues --- 1.18991 1.20024 1.47944 Eigenvectors required to have negative eigenvalues: R13 D26 D35 A49 D33 1 -0.28915 0.24349 0.23025 -0.22015 0.19832 D2 D75 D74 D73 D72 1 -0.19641 -0.19525 -0.17917 -0.17907 -0.17502 RFO step: Lambda0=5.151168049D-02 Lambda=-8.57107362D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.03619613 RMS(Int)= 0.00237947 Iteration 2 RMS(Cart)= 0.00310897 RMS(Int)= 0.00145834 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00145833 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81746 0.01117 0.00000 -0.01278 -0.01316 2.80430 R2 2.57338 0.01100 0.00000 0.01099 0.01080 2.58418 R3 2.08444 0.00031 0.00000 -0.00117 -0.00117 2.08327 R4 2.79919 0.00170 0.00000 -0.00321 -0.00301 2.79618 R5 2.17245 0.00422 0.00000 -0.00565 -0.00565 2.16680 R6 2.38219 0.03114 0.00000 0.02834 0.02834 2.41053 R7 2.84888 0.01692 0.00000 0.02240 0.02204 2.87092 R8 2.11674 0.00601 0.00000 0.01313 0.01313 2.12987 R9 2.26734 0.03023 0.00000 0.01177 0.01177 2.27911 R10 3.90488 0.03568 0.00000 0.10947 0.11011 4.01499 R11 2.60698 0.00921 0.00000 0.02201 0.02202 2.62900 R12 2.07949 0.00310 0.00000 0.01124 0.01141 2.09090 R13 3.61234 0.06052 0.00000 -0.14071 -0.14031 3.47203 R14 3.60889 0.01823 0.00000 0.02150 0.01989 3.62878 R15 2.69247 0.00467 0.00000 -0.01909 -0.01905 2.67342 R16 2.08002 0.00112 0.00000 0.00105 0.00105 2.08107 R17 2.08060 0.00052 0.00000 -0.00008 -0.00008 2.08052 R18 3.89307 0.00673 0.00000 0.03827 0.03819 3.93125 R19 2.79723 -0.00003 0.00000 -0.01297 -0.01293 2.78430 R20 2.67818 0.00107 0.00000 0.00542 0.00507 2.68326 R21 2.30567 0.00240 0.00000 0.00122 0.00122 2.30689 R22 2.61625 0.00836 0.00000 0.02773 0.02797 2.64422 R23 2.05645 0.00022 0.00000 -0.00163 -0.00163 2.05482 R24 2.82604 0.00548 0.00000 0.00242 0.00277 2.82881 R25 2.06375 0.00301 0.00000 -0.00294 -0.00110 2.06265 R26 2.65010 0.00041 0.00000 -0.00682 -0.00714 2.64297 R27 2.30552 0.00306 0.00000 0.00098 0.00098 2.30649 A1 2.13008 -0.00087 0.00000 -0.01294 -0.01430 2.11578 A2 2.03650 0.00076 0.00000 0.00809 0.00853 2.04503 A3 2.11531 0.00000 0.00000 0.00328 0.00373 2.11904 A4 1.97666 0.00087 0.00000 0.01197 0.01040 1.98707 A5 2.01507 0.01241 0.00000 0.03635 0.03496 2.05003 A6 1.20350 0.02075 0.00000 0.04931 0.04945 1.25295 A7 1.93215 0.01058 0.00000 0.02176 0.02068 1.95284 A8 1.91057 -0.01538 0.00000 -0.00704 -0.00769 1.90288 A9 0.92506 0.01044 0.00000 0.02169 0.02227 0.94734 A10 2.07807 -0.00346 0.00000 -0.01870 -0.01927 2.05879 A11 2.08339 0.00272 0.00000 -0.02017 -0.02053 2.06286 A12 1.79084 -0.01649 0.00000 0.04081 0.04139 1.83223 A13 2.24933 -0.00241 0.00000 -0.02155 -0.02268 2.22665 A14 1.99582 0.01174 0.00000 0.05482 0.05518 2.05100 A15 1.24586 0.02656 0.00000 0.03843 0.03940 1.28526 A16 1.20918 0.01068 0.00000 -0.03039 -0.03018 1.17900 A17 1.74292 -0.00830 0.00000 0.03525 0.03669 1.77961 A18 2.13343 0.02213 0.00000 -0.01387 -0.01343 2.12000 A19 2.06644 0.00433 0.00000 -0.01428 -0.01795 2.04848 A20 2.03272 -0.00715 0.00000 0.00527 0.00422 2.03694 A21 1.56956 0.00969 0.00000 0.06800 0.06899 1.63856 A22 2.16146 0.00080 0.00000 -0.01477 -0.01643 2.14503 A23 1.60044 0.01133 0.00000 0.05575 0.05717 1.65761 A24 2.17918 0.00548 0.00000 0.06279 0.06219 2.24137 A25 1.73658 -0.01152 0.00000 -0.01786 -0.01924 1.71735 A26 2.10883 -0.00614 0.00000 -0.00274 -0.00495 2.10388 A27 2.09250 0.00341 0.00000 -0.01702 -0.01717 2.07533 A28 2.07145 0.00259 0.00000 0.00863 0.00789 2.07935 A29 2.10511 0.00233 0.00000 -0.00901 -0.01013 2.09498 A30 2.11572 -0.00156 0.00000 -0.00131 -0.00096 2.11476 A31 2.06070 -0.00083 0.00000 0.00887 0.00928 2.06997 A32 1.89241 0.00007 0.00000 0.00003 0.00006 1.89247 A33 2.37030 0.00112 0.00000 0.00741 0.00740 2.37769 A34 2.02041 -0.00121 0.00000 -0.00740 -0.00741 2.01300 A35 1.88294 0.00240 0.00000 0.00280 0.00315 1.88609 A36 2.14586 -0.00116 0.00000 0.00350 0.00334 2.14920 A37 2.25423 -0.00129 0.00000 -0.00666 -0.00700 2.24724 A38 1.93508 0.01252 0.00000 0.02831 0.03142 1.96651 A39 1.74879 0.01254 0.00000 0.03442 0.03073 1.77952 A40 1.86820 -0.00569 0.00000 -0.01227 -0.01332 1.85488 A41 2.09920 0.00273 0.00000 -0.07430 -0.07732 2.02188 A42 2.29645 0.00193 0.00000 0.05882 0.05339 2.34984 A43 1.89567 0.00266 0.00000 0.00511 0.00575 1.90142 A44 2.34395 -0.00092 0.00000 -0.00617 -0.00651 2.33745 A45 2.04347 -0.00172 0.00000 0.00102 0.00074 2.04421 A46 1.88274 0.00021 0.00000 0.00187 0.00141 1.88415 A47 1.14048 -0.00436 0.00000 -0.01347 -0.01385 1.12663 A48 1.67226 0.02645 0.00000 -0.02337 -0.02457 1.64769 A49 1.59803 0.01609 0.00000 -0.10006 -0.09896 1.49907 D1 -0.41959 -0.00620 0.00000 -0.08716 -0.08741 -0.50700 D2 1.83370 0.02169 0.00000 -0.00983 -0.00965 1.82405 D3 1.37643 -0.01649 0.00000 -0.08126 -0.08077 1.29566 D4 2.77630 -0.00384 0.00000 -0.05472 -0.05509 2.72122 D5 -1.25359 0.02405 0.00000 0.02261 0.02267 -1.23092 D6 -1.71086 -0.01413 0.00000 -0.04881 -0.04845 -1.75931 D7 0.14639 0.00588 0.00000 0.06102 0.06108 0.20747 D8 -3.05819 0.00454 0.00000 0.03377 0.03337 -3.02482 D9 -3.05192 0.00343 0.00000 0.02725 0.02749 -3.02443 D10 0.02668 0.00209 0.00000 0.00000 -0.00022 0.02646 D11 0.33834 -0.00343 0.00000 -0.00391 -0.00407 0.33427 D12 2.93295 0.02209 0.00000 0.04466 0.04369 2.97664 D13 1.65650 0.01823 0.00000 0.05962 0.05934 1.71585 D14 -0.99535 0.00583 0.00000 0.04821 0.04805 -0.94731 D15 -1.95663 -0.03122 0.00000 -0.08524 -0.08507 -2.04170 D16 0.63798 -0.00570 0.00000 -0.03667 -0.03730 0.60068 D17 -0.63846 -0.00956 0.00000 -0.02171 -0.02165 -0.66011 D18 2.99286 -0.02195 0.00000 -0.03312 -0.03295 2.95992 D19 -0.96669 -0.02144 0.00000 -0.05950 -0.05930 -1.02599 D20 1.62792 0.00408 0.00000 -0.01093 -0.01154 1.61638 D21 0.35147 0.00022 0.00000 0.00403 0.00412 0.35559 D22 -2.30038 -0.01218 0.00000 -0.00738 -0.00718 -2.30756 D23 -0.00328 0.01213 0.00000 0.11456 0.11359 0.11030 D24 2.92049 0.00261 0.00000 -0.00026 -0.00129 2.91920 D25 -1.60711 -0.00606 0.00000 0.01463 0.01323 -1.59388 D26 -2.62413 -0.00974 0.00000 0.08956 0.08865 -2.53548 D27 0.29965 -0.01927 0.00000 -0.02526 -0.02622 0.27343 D28 2.05523 -0.02794 0.00000 -0.01038 -0.01170 2.04353 D29 -1.65044 0.01647 0.00000 0.04038 0.04024 -1.61020 D30 1.27334 0.00695 0.00000 -0.07444 -0.07464 1.19870 D31 3.02892 -0.00172 0.00000 -0.05955 -0.06012 2.96880 D32 2.37823 -0.00366 0.00000 -0.02895 -0.02794 2.35029 D33 0.82405 -0.00879 0.00000 0.07239 0.07197 0.89602 D34 -1.44015 -0.01430 0.00000 -0.04015 -0.03931 -1.47945 D35 -2.99433 -0.01943 0.00000 0.06119 0.06060 -2.93372 D36 -0.18971 -0.00729 0.00000 -0.05433 -0.05307 -0.24278 D37 -1.74389 -0.01241 0.00000 0.04701 0.04684 -1.69705 D38 -0.30007 -0.01135 0.00000 -0.14325 -0.14303 -0.44311 D39 2.99801 -0.01051 0.00000 -0.06095 -0.06092 2.93710 D40 3.07659 -0.00006 0.00000 -0.02200 -0.02323 3.05336 D41 0.09149 0.00078 0.00000 0.06030 0.05889 0.15038 D42 1.28535 0.00596 0.00000 -0.03627 -0.03577 1.24958 D43 -1.69975 0.00680 0.00000 0.04603 0.04634 -1.65341 D44 1.25032 0.00228 0.00000 -0.07594 -0.07692 1.17340 D45 -1.73477 0.00312 0.00000 0.00636 0.00520 -1.72958 D46 1.01390 0.00709 0.00000 -0.01955 -0.01767 0.99623 D47 2.98234 0.01126 0.00000 -0.00649 -0.00493 2.97741 D48 -1.05274 0.00228 0.00000 -0.00833 -0.00935 -1.06209 D49 0.91571 0.00645 0.00000 0.00473 0.00340 0.91910 D50 3.05332 0.00067 0.00000 -0.00297 -0.00223 3.05109 D51 -1.26143 0.00484 0.00000 0.01009 0.01051 -1.25091 D52 0.23763 0.00197 0.00000 0.05781 0.05739 0.29501 D53 -2.84292 0.00330 0.00000 0.08456 0.08473 -2.75819 D54 -3.05861 0.00122 0.00000 -0.02576 -0.02712 -3.08573 D55 0.14403 0.00255 0.00000 0.00099 0.00022 0.14425 D56 0.03972 0.00240 0.00000 0.01041 0.00914 0.04886 D57 -3.08485 0.00528 0.00000 0.03081 0.02818 -3.05666 D58 -3.11589 -0.00043 0.00000 0.01413 0.01469 -3.10119 D59 0.04274 0.00244 0.00000 0.03454 0.03373 0.07647 D60 0.00596 0.00052 0.00000 0.01055 0.01161 0.01756 D61 -3.12479 0.00270 0.00000 0.00755 0.00724 -3.11756 D62 1.82531 0.01339 0.00000 0.02105 0.01903 1.84435 D63 -0.06600 -0.00393 0.00000 -0.02546 -0.02434 -0.09034 D64 -3.02095 0.00082 0.00000 0.09831 0.09111 -2.92984 D65 -1.33471 0.01028 0.00000 -0.00089 -0.00127 -1.33598 D66 3.05716 -0.00704 0.00000 -0.04740 -0.04465 3.01252 D67 0.10222 -0.00228 0.00000 0.07637 0.07080 0.17302 D68 -1.94794 -0.01280 0.00000 -0.00894 -0.01101 -1.95895 D69 1.17736 -0.01070 0.00000 -0.01195 -0.01193 1.16543 D70 0.07152 0.00437 0.00000 0.03269 0.03224 0.10375 D71 -3.08636 0.00647 0.00000 0.02968 0.03132 -3.05505 D72 2.99721 -0.00118 0.00000 -0.13201 -0.13765 2.85956 D73 -0.16067 0.00092 0.00000 -0.13502 -0.13857 -0.29924 D74 -1.15306 -0.01097 0.00000 -0.12199 -0.12003 -1.27309 D75 -2.29405 -0.00774 0.00000 -0.09888 -0.09688 -2.39093 D76 2.22798 -0.00398 0.00000 0.05168 0.05351 2.28149 D77 1.08699 -0.00075 0.00000 0.07479 0.07666 1.16365 D78 -0.04628 -0.00312 0.00000 -0.02666 -0.02732 -0.07360 D79 3.10841 -0.00481 0.00000 -0.02415 -0.02649 3.08192 Item Value Threshold Converged? Maximum Force 0.060523 0.000450 NO RMS Force 0.011833 0.000300 NO Maximum Displacement 0.146784 0.001800 NO RMS Displacement 0.037491 0.001200 NO Predicted change in Energy=-1.690174D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319060 -1.303115 2.210348 2 6 0 0.961037 -0.619718 2.520988 3 6 0 0.951461 0.830620 2.227959 4 6 0 -0.395001 1.521415 2.094208 5 6 0 -1.529973 0.772875 2.389136 6 6 0 -1.511671 -0.636925 2.272751 7 1 0 1.822136 1.451541 2.583893 8 1 0 1.450523 -0.848266 3.532379 9 1 0 0.343164 -0.826499 3.617632 10 1 0 -0.275818 -2.386384 2.010383 11 1 0 -0.388332 2.627852 2.093011 12 1 0 -2.496868 1.289939 2.491718 13 1 0 -2.468134 -1.168026 2.149316 14 1 0 0.735179 1.361604 3.289019 15 6 0 -1.747248 -0.561296 -0.461002 16 6 0 -0.403483 -0.100026 -0.070625 17 6 0 -0.493447 1.251744 0.279455 18 6 0 -1.899067 1.670175 -0.020514 19 8 0 -2.635613 0.544952 -0.404501 20 1 0 0.477009 -0.737137 -0.105068 21 1 0 0.455989 1.778317 0.392077 22 8 0 -2.491824 2.736388 0.018935 23 8 0 -2.249566 -1.617304 -0.811372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483973 0.000000 3 C 2.483417 1.479675 0.000000 4 C 2.827937 2.570104 1.519226 0.000000 5 C 2.409981 2.856892 2.487334 1.391207 0.000000 6 C 1.367488 2.485196 2.867528 2.436650 1.414714 7 H 3.508901 2.244006 1.127079 2.271645 3.425661 8 H 2.255234 1.146623 2.183857 3.330118 3.580288 9 H 1.626700 1.275599 2.246610 2.894548 2.752424 10 H 1.102419 2.216221 3.450025 3.910515 3.420128 11 H 3.933328 3.542693 2.245730 1.106458 2.198175 12 H 3.397932 3.950285 3.488770 2.151613 1.101256 13 H 2.154180 3.492563 3.961616 3.396176 2.169045 14 H 3.061973 2.136942 1.206055 1.652398 2.507450 15 C 3.118674 4.028707 4.055980 3.563054 3.154442 16 C 2.580191 2.974634 2.825856 2.704744 2.842772 17 C 3.207189 3.262263 2.462067 1.837319 2.398844 18 C 4.039012 4.459040 3.726392 2.599306 2.597650 19 O 3.952114 4.780254 4.458537 3.495335 3.013104 20 H 2.513007 2.672871 2.850611 3.270821 3.539656 21 H 3.660879 3.246215 2.124639 1.920269 2.990519 22 O 5.083383 5.426414 4.513087 3.190546 3.224654 23 O 3.599494 4.733684 5.047419 4.661905 4.058819 6 7 8 9 10 6 C 0.000000 7 H 3.946235 0.000000 8 H 3.225821 2.515320 0.000000 9 H 2.298924 2.906104 1.110849 0.000000 10 H 2.157956 4.411348 2.768128 2.323710 0.000000 11 H 3.457307 2.551636 4.187669 3.846050 5.016180 12 H 2.175170 4.323009 4.608339 3.716553 4.322048 13 H 1.100966 5.045533 4.167851 3.189982 2.511961 14 H 3.174154 1.298756 2.335480 2.247100 4.087107 15 C 2.744926 5.105232 5.123981 4.590796 3.406434 16 C 2.647215 3.795682 4.120538 3.832555 3.094240 17 C 2.928665 3.272962 4.332502 4.020253 4.034780 18 C 3.275950 4.547317 5.494119 4.949453 4.818211 19 O 3.134926 5.442787 5.842652 5.189561 4.471356 20 H 3.101437 3.718896 3.767107 3.726177 2.786018 21 H 3.638958 2.603306 4.213020 4.147530 4.527604 22 O 4.173683 5.180743 6.382487 5.803615 5.926158 23 O 3.319253 6.125715 5.757625 5.192657 3.528380 11 12 13 14 15 11 H 0.000000 12 H 2.528814 0.000000 13 H 4.328676 2.481865 0.000000 14 H 2.072703 3.329707 4.237825 0.000000 15 C 4.305845 3.564766 2.775168 4.891078 0.000000 16 C 3.481791 3.588852 3.214272 3.836680 1.473387 17 C 2.278972 2.984839 3.640200 3.252548 2.325383 18 C 2.768836 2.610221 3.617649 4.241164 2.279593 19 O 3.953013 2.993717 3.079663 5.066680 1.419919 20 H 4.111389 4.438048 3.733869 3.998899 2.259408 21 H 2.080329 3.656005 4.507696 2.940046 3.325024 22 O 2.956053 2.864769 4.447869 4.795522 3.414594 23 O 5.470008 4.407223 3.002548 5.881819 1.220752 16 17 18 19 20 16 C 0.000000 17 C 1.399260 0.000000 18 C 2.317951 1.496942 0.000000 19 O 2.347312 2.357165 1.398597 0.000000 20 H 1.087365 2.246172 3.383495 3.379619 0.000000 21 H 2.116827 1.091509 2.393369 3.422532 2.564197 22 O 3.523412 2.503108 1.220544 2.236597 4.571074 23 O 2.501772 3.536282 3.399386 2.233814 2.950893 21 22 23 21 H 0.000000 22 O 3.121976 0.000000 23 O 4.505392 4.438776 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 -1.678893 1.328235 0.390576 2 6 0 -2.618831 0.504611 -0.409636 3 6 0 -2.120355 -0.857361 -0.702878 4 6 0 -0.999698 -1.407470 0.162892 5 6 0 -0.607258 -0.647497 1.260110 6 6 0 -0.806916 0.752998 1.273062 7 1 0 -2.834408 -1.598151 -1.162949 8 1 0 -3.719751 0.497112 -0.089229 9 1 0 -3.045011 0.541686 0.792092 10 1 0 -1.771481 2.423470 0.305637 11 1 0 -0.789835 -2.490348 0.075821 12 1 0 0.057557 -1.101329 2.011656 13 1 0 -0.187334 1.367507 1.944347 14 1 0 -2.644031 -1.565156 0.121355 15 6 0 1.345072 1.222910 -0.364849 16 6 0 0.262386 0.596545 -1.143519 17 6 0 0.328847 -0.786843 -0.944146 18 6 0 1.556580 -1.034050 -0.124148 19 8 0 2.104995 0.195618 0.254309 20 1 0 -0.417833 1.161140 -1.776683 21 1 0 -0.279122 -1.394319 -1.617004 22 8 0 2.125646 -2.040853 0.266031 23 8 0 1.727565 2.360974 -0.144068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3068224 0.8799382 0.6554835 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 472.7960555330 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.003771 0.004292 0.007988 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) = 0.232616641260 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0049 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 0.013708493 -0.019260807 -0.040386438 2 6 -0.057851523 0.017517952 0.036311265 3 6 -0.017841990 0.029533950 0.107579835 4 6 -0.000145212 -0.021578945 -0.017848292 5 6 -0.011925563 0.006546135 0.012147657 6 6 -0.003473387 0.002008469 0.000685023 7 1 0.026058726 -0.003146278 -0.054307030 8 1 0.049199806 -0.022311282 -0.027347821 9 1 -0.005164952 0.019709759 0.023274845 10 1 -0.000656419 -0.000262450 0.000468358 11 1 -0.002921783 0.001632152 0.007544357 12 1 -0.001040378 -0.000281258 0.002940784 13 1 -0.000206956 -0.000819076 0.001147926 14 1 0.008450176 -0.015318817 0.035363649 15 6 0.004267987 0.000587457 -0.002979374 16 6 -0.007850587 -0.008002046 -0.001634111 17 6 0.005315268 -0.021182900 -0.037007508 18 6 0.002087418 0.006715260 -0.008443215 19 8 -0.001386143 0.001187922 -0.002365218 20 1 0.000540311 0.001134796 -0.002258293 21 1 0.003845461 0.024905262 -0.032523246 22 8 -0.001601523 0.002255732 0.000290596 23 8 -0.001407230 -0.001570985 -0.000653749 ------------------------------------------------------------------- Cartesian Forces: Max 0.107579835 RMS 0.022458468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039108692 RMS 0.009634092 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 --- -0.01287 -0.00595 0.00068 0.00199 0.00382 Eigenvalues --- 0.00737 0.01214 0.01280 0.01471 0.01920 Eigenvalues --- 0.01960 0.02133 0.02511 0.02924 0.03064 Eigenvalues --- 0.03464 0.03563 0.03839 0.04447 0.04833 Eigenvalues --- 0.05528 0.06087 0.06836 0.07988 0.08543 Eigenvalues --- 0.08701 0.09855 0.10675 0.11218 0.11374 Eigenvalues --- 0.11483 0.12697 0.14223 0.15670 0.17167 Eigenvalues --- 0.18461 0.19253 0.22905 0.24540 0.25819 Eigenvalues --- 0.29602 0.30409 0.30935 0.32783 0.34027 Eigenvalues --- 0.34422 0.35168 0.36133 0.36569 0.36905 Eigenvalues --- 0.37722 0.38921 0.41400 0.43622 0.46439 Eigenvalues --- 0.50382 0.52398 0.70765 0.76258 0.81104 Eigenvalues --- 1.18977 1.20021 1.46954 Eigenvectors required to have negative eigenvalues: R13 D23 D29 D38 R10 1 0.37063 -0.23390 -0.23138 0.22631 -0.20386 D77 D73 D27 D41 D76 1 -0.19857 0.19667 0.18822 -0.18476 -0.18035 RFO step: Lambda0=1.894807922D-02 Lambda=-9.67411397D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.02784832 RMS(Int)= 0.00126206 Iteration 2 RMS(Cart)= 0.00153725 RMS(Int)= 0.00062306 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00062306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80430 0.00932 0.00000 -0.00817 -0.00836 2.79594 R2 2.58418 0.00828 0.00000 -0.00867 -0.00904 2.57514 R3 2.08327 0.00015 0.00000 -0.00228 -0.00228 2.08099 R4 2.79618 -0.00128 0.00000 0.00022 0.00034 2.79652 R5 2.16680 0.00133 0.00000 -0.01660 -0.01660 2.15020 R6 2.41053 0.01932 0.00000 -0.00870 -0.00870 2.40183 R7 2.87092 0.00921 0.00000 -0.03074 -0.03076 2.84016 R8 2.12987 0.00125 0.00000 -0.00913 -0.00913 2.12074 R9 2.27911 0.02285 0.00000 0.02143 0.02143 2.30054 R10 4.01499 0.02707 0.00000 0.00551 0.00614 4.02112 R11 2.62900 0.00975 0.00000 -0.02215 -0.02193 2.60707 R12 2.09090 0.00241 0.00000 -0.00331 -0.00339 2.08751 R13 3.47203 0.03911 0.00000 0.20415 0.20393 3.67596 R14 3.62878 0.01391 0.00000 0.08930 0.08940 3.71818 R15 2.67342 0.00357 0.00000 0.01898 0.01881 2.69223 R16 2.08107 0.00106 0.00000 -0.00016 -0.00016 2.08091 R17 2.08052 0.00045 0.00000 -0.00001 -0.00001 2.08052 R18 3.93125 0.00557 0.00000 0.05345 0.05319 3.98444 R19 2.78430 -0.00079 0.00000 0.00647 0.00645 2.79074 R20 2.68326 0.00189 0.00000 -0.00001 -0.00019 2.68307 R21 2.30689 0.00213 0.00000 -0.00089 -0.00089 2.30600 R22 2.64422 0.00767 0.00000 -0.02146 -0.02131 2.62291 R23 2.05482 -0.00016 0.00000 0.00044 0.00044 2.05526 R24 2.82881 0.00427 0.00000 -0.00916 -0.00903 2.81978 R25 2.06265 0.00291 0.00000 -0.00077 -0.00068 2.06197 R26 2.64297 0.00107 0.00000 0.00498 0.00489 2.64786 R27 2.30649 0.00276 0.00000 0.00026 0.00026 2.30675 A1 2.11578 -0.00078 0.00000 -0.00703 -0.00727 2.10850 A2 2.04503 0.00067 0.00000 0.00267 0.00273 2.04776 A3 2.11904 -0.00006 0.00000 0.00532 0.00544 2.12448 A4 1.98707 0.00072 0.00000 0.01236 0.01210 1.99917 A5 2.05003 0.01052 0.00000 0.02302 0.02038 2.07041 A6 1.25295 0.01999 0.00000 0.05442 0.05604 1.30899 A7 1.95284 0.01011 0.00000 0.03188 0.03044 1.98328 A8 1.90288 -0.01491 0.00000 -0.05145 -0.05211 1.85077 A9 0.94734 0.01155 0.00000 0.04107 0.04408 0.99142 A10 2.05879 -0.00334 0.00000 -0.01026 -0.01035 2.04844 A11 2.06286 0.00474 0.00000 0.02701 0.02536 2.08823 A12 1.83223 -0.01432 0.00000 -0.02168 -0.02184 1.81039 A13 2.22665 -0.00444 0.00000 -0.02448 -0.02464 2.20202 A14 2.05100 0.00914 0.00000 0.00824 0.00864 2.05964 A15 1.28526 0.02328 0.00000 0.02350 0.02354 1.30880 A16 1.17900 0.01044 0.00000 0.04164 0.04271 1.22172 A17 1.77961 -0.00919 0.00000 -0.04541 -0.04569 1.73392 A18 2.12000 0.02158 0.00000 0.05853 0.05874 2.17873 A19 2.04848 0.00489 0.00000 0.02438 0.02305 2.07154 A20 2.03694 -0.00693 0.00000 -0.00019 -0.00177 2.03517 A21 1.63856 0.00637 0.00000 -0.03175 -0.03150 1.60706 A22 2.14503 -0.00013 0.00000 0.00929 0.00679 2.15181 A23 1.65761 0.00537 0.00000 -0.04327 -0.04263 1.61499 A24 2.24137 0.00237 0.00000 -0.06493 -0.06422 2.17715 A25 1.71735 -0.00503 0.00000 -0.02141 -0.02141 1.69593 A26 2.10388 -0.00727 0.00000 -0.00231 -0.00233 2.10155 A27 2.07533 0.00458 0.00000 0.01159 0.01139 2.08673 A28 2.07935 0.00240 0.00000 -0.00284 -0.00308 2.07627 A29 2.09498 0.00135 0.00000 0.00410 0.00380 2.09879 A30 2.11476 -0.00103 0.00000 0.00261 0.00275 2.11751 A31 2.06997 -0.00043 0.00000 -0.00596 -0.00586 2.06411 A32 1.89247 0.00002 0.00000 -0.00251 -0.00254 1.88992 A33 2.37769 0.00068 0.00000 -0.00032 -0.00031 2.37739 A34 2.01300 -0.00071 0.00000 0.00282 0.00283 2.01583 A35 1.88609 0.00142 0.00000 -0.00131 -0.00115 1.88494 A36 2.14920 -0.00038 0.00000 0.00277 0.00251 2.15171 A37 2.24724 -0.00113 0.00000 -0.00048 -0.00075 2.24649 A38 1.96651 0.00506 0.00000 -0.01517 -0.01483 1.95168 A39 1.77952 0.00884 0.00000 -0.01413 -0.01425 1.76527 A40 1.85488 -0.00336 0.00000 0.01114 0.01073 1.86560 A41 2.02188 0.00643 0.00000 0.01943 0.01862 2.04050 A42 2.34984 -0.00413 0.00000 -0.00423 -0.00610 2.34374 A43 1.90142 0.00092 0.00000 -0.00407 -0.00385 1.89757 A44 2.33745 -0.00021 0.00000 0.00652 0.00640 2.34385 A45 2.04421 -0.00070 0.00000 -0.00235 -0.00247 2.04174 A46 1.88415 0.00080 0.00000 -0.00113 -0.00127 1.88288 A47 1.12663 -0.00485 0.00000 -0.01825 -0.01878 1.10785 A48 1.64769 0.01398 0.00000 0.03829 0.03885 1.68654 A49 1.49907 0.01133 0.00000 0.05043 0.05094 1.55001 D1 -0.50700 -0.00657 0.00000 0.01542 0.01518 -0.49182 D2 1.82405 0.02181 0.00000 0.10520 0.10497 1.92902 D3 1.29566 -0.01589 0.00000 -0.02450 -0.02336 1.27231 D4 2.72122 -0.00432 0.00000 0.00263 0.00239 2.72361 D5 -1.23092 0.02407 0.00000 0.09241 0.09219 -1.13873 D6 -1.75931 -0.01363 0.00000 -0.03729 -0.03614 -1.79545 D7 0.20747 0.00541 0.00000 -0.02177 -0.02133 0.18614 D8 -3.02482 0.00405 0.00000 -0.01226 -0.01206 -3.03688 D9 -3.02443 0.00309 0.00000 -0.00860 -0.00815 -3.03258 D10 0.02646 0.00174 0.00000 0.00091 0.00112 0.02758 D11 0.33427 -0.00181 0.00000 0.03063 0.03047 0.36474 D12 2.97664 0.02286 0.00000 0.08525 0.08569 3.06233 D13 1.71585 0.01727 0.00000 0.04518 0.04502 1.76087 D14 -0.94731 0.00553 0.00000 0.00150 0.00155 -0.94576 D15 -2.04170 -0.02911 0.00000 -0.05062 -0.05062 -2.09232 D16 0.60068 -0.00444 0.00000 0.00399 0.00460 0.60528 D17 -0.66011 -0.01003 0.00000 -0.03608 -0.03607 -0.69619 D18 2.95992 -0.02177 0.00000 -0.07975 -0.07954 2.88037 D19 -1.02599 -0.01881 0.00000 -0.01423 -0.01455 -1.04054 D20 1.61638 0.00586 0.00000 0.04039 0.04067 1.65706 D21 0.35559 0.00027 0.00000 0.00032 0.00000 0.35559 D22 -2.30756 -0.01147 0.00000 -0.04336 -0.04347 -2.35103 D23 0.11030 0.01013 0.00000 -0.06423 -0.06482 0.04549 D24 2.91920 0.00351 0.00000 0.03937 0.03905 2.95826 D25 -1.59388 -0.00002 0.00000 -0.00164 -0.00173 -1.59561 D26 -2.53548 -0.01314 0.00000 -0.12392 -0.12405 -2.65952 D27 0.27343 -0.01977 0.00000 -0.02032 -0.02018 0.25325 D28 2.04353 -0.02329 0.00000 -0.06133 -0.06096 1.98256 D29 -1.61020 0.01444 0.00000 -0.05304 -0.05340 -1.66361 D30 1.19870 0.00782 0.00000 0.05056 0.05046 1.24916 D31 2.96880 0.00430 0.00000 0.00955 0.00968 2.97848 D32 2.35029 -0.00113 0.00000 0.00959 0.00940 2.35969 D33 0.89602 -0.00629 0.00000 -0.02554 -0.02561 0.87040 D34 -1.47945 -0.01177 0.00000 -0.03987 -0.03829 -1.51775 D35 -2.93372 -0.01694 0.00000 -0.07500 -0.07331 -3.00704 D36 -0.24278 -0.00455 0.00000 -0.01644 -0.01703 -0.25981 D37 -1.69705 -0.00971 0.00000 -0.05157 -0.05204 -1.74909 D38 -0.44311 -0.00963 0.00000 0.06547 0.06616 -0.37695 D39 2.93710 -0.00859 0.00000 0.03515 0.03593 2.97303 D40 3.05336 -0.00126 0.00000 -0.04338 -0.04365 3.00972 D41 0.15038 -0.00022 0.00000 -0.07369 -0.07387 0.07650 D42 1.24958 0.00120 0.00000 0.01006 0.00989 1.25946 D43 -1.65341 0.00224 0.00000 -0.02026 -0.02034 -1.67375 D44 1.17340 0.00264 0.00000 0.02497 0.02414 1.19755 D45 -1.72958 0.00368 0.00000 -0.00535 -0.00608 -1.73566 D46 0.99623 0.00770 0.00000 0.01039 0.01074 1.00696 D47 2.97741 0.01074 0.00000 0.00931 0.00954 2.98695 D48 -1.06209 0.00124 0.00000 -0.00468 -0.00521 -1.06730 D49 0.91910 0.00428 0.00000 -0.00575 -0.00641 0.91269 D50 3.05109 0.00113 0.00000 0.00046 0.00046 3.05154 D51 -1.25091 0.00416 0.00000 -0.00062 -0.00074 -1.25165 D52 0.29501 0.00082 0.00000 -0.02584 -0.02574 0.26927 D53 -2.75819 0.00218 0.00000 -0.03553 -0.03515 -2.79334 D54 -3.08573 0.00007 0.00000 0.00650 0.00627 -3.07946 D55 0.14425 0.00142 0.00000 -0.00320 -0.00314 0.14111 D56 0.04886 0.00126 0.00000 -0.00466 -0.00473 0.04413 D57 -3.05666 0.00385 0.00000 -0.03130 -0.03153 -3.08819 D58 -3.10119 -0.00073 0.00000 -0.00711 -0.00704 -3.10823 D59 0.07647 0.00186 0.00000 -0.03374 -0.03384 0.04263 D60 0.01756 -0.00005 0.00000 -0.00807 -0.00800 0.00956 D61 -3.11756 0.00147 0.00000 -0.00619 -0.00622 -3.12378 D62 1.84435 0.00924 0.00000 -0.00363 -0.00373 1.84062 D63 -0.09034 -0.00172 0.00000 0.01400 0.01415 -0.07619 D64 -2.92984 0.00204 0.00000 -0.05214 -0.05283 -2.98268 D65 -1.33598 0.00648 0.00000 0.02506 0.02507 -1.31091 D66 3.01252 -0.00448 0.00000 0.04269 0.04295 3.05547 D67 0.17302 -0.00072 0.00000 -0.02345 -0.02403 0.14898 D68 -1.95895 -0.00656 0.00000 -0.00074 -0.00093 -1.95988 D69 1.16543 -0.00553 0.00000 0.00734 0.00733 1.17277 D70 0.10375 0.00169 0.00000 -0.01951 -0.01960 0.08415 D71 -3.05505 0.00271 0.00000 -0.01143 -0.01134 -3.06638 D72 2.85956 -0.00029 0.00000 0.07220 0.07178 2.93134 D73 -0.29924 0.00073 0.00000 0.08029 0.08004 -0.21920 D74 -1.27309 -0.00523 0.00000 0.02961 0.03014 -1.24295 D75 -2.39093 -0.00006 0.00000 0.04645 0.04631 -2.34462 D76 2.28149 -0.00130 0.00000 -0.06665 -0.06620 2.21529 D77 1.16365 0.00387 0.00000 -0.04981 -0.05004 1.11362 D78 -0.07360 -0.00118 0.00000 0.01743 0.01732 -0.05628 D79 3.08192 -0.00201 0.00000 0.01078 0.01058 3.09250 Item Value Threshold Converged? Maximum Force 0.039109 0.000450 NO RMS Force 0.009634 0.000300 NO Maximum Displacement 0.132406 0.001800 NO RMS Displacement 0.027971 0.001200 NO Predicted change in Energy=-3.221199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325642 -1.300355 2.207223 2 6 0 0.943384 -0.610658 2.528099 3 6 0 0.939184 0.843502 2.253556 4 6 0 -0.396946 1.525882 2.164274 5 6 0 -1.536610 0.783231 2.394361 6 6 0 -1.513602 -0.634534 2.256179 7 1 0 1.830201 1.464403 2.536409 8 1 0 1.490102 -0.892552 3.485340 9 1 0 0.357546 -0.758655 3.646275 10 1 0 -0.275486 -2.380723 1.999962 11 1 0 -0.387753 2.630213 2.138738 12 1 0 -2.507422 1.293841 2.491206 13 1 0 -2.470608 -1.160200 2.114998 14 1 0 0.766852 1.343990 3.349850 15 6 0 -1.754631 -0.571211 -0.469456 16 6 0 -0.406941 -0.106933 -0.083304 17 6 0 -0.494184 1.239398 0.242709 18 6 0 -1.896001 1.664382 -0.041635 19 8 0 -2.638239 0.539234 -0.424315 20 1 0 0.468981 -0.751629 -0.082553 21 1 0 0.445341 1.770617 0.403022 22 8 0 -2.488234 2.731001 -0.001078 23 8 0 -2.257901 -1.629519 -0.809736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479550 0.000000 3 C 2.489589 1.479856 0.000000 4 C 2.827462 2.548265 1.502949 0.000000 5 C 2.417187 2.848014 2.480527 1.379603 0.000000 6 C 1.362705 2.472102 2.863697 2.433673 1.424668 7 H 3.521350 2.256633 1.122245 2.258859 3.437963 8 H 2.257612 1.137838 2.198792 3.339909 3.627599 9 H 1.682574 1.270994 2.201108 2.825720 2.744545 10 H 1.101212 2.213075 3.454759 3.911944 3.428788 11 H 3.931655 3.525163 2.228516 1.104665 2.190105 12 H 3.401568 3.941642 3.484018 2.148218 1.101171 13 H 2.151518 3.482526 3.957361 3.393750 2.174240 14 H 3.080859 2.127695 1.217393 1.671257 2.556041 15 C 3.120620 4.033135 4.083240 3.630101 3.175451 16 C 2.584063 2.982708 2.859423 2.778091 2.864850 17 C 3.215287 3.272968 2.500957 1.945235 2.433998 18 C 4.038943 4.454375 3.738987 2.670652 2.615276 19 O 3.956916 4.781948 4.479010 3.563378 3.036125 20 H 2.485076 2.657149 2.867567 3.314380 3.537413 21 H 3.644231 3.230243 2.127886 1.967575 2.978001 22 O 5.079885 5.416588 4.515886 3.242614 3.230716 23 O 3.597780 4.735763 5.071583 4.718522 4.075274 6 7 8 9 10 6 C 0.000000 7 H 3.957914 0.000000 8 H 3.255710 2.563470 0.000000 9 H 2.334303 2.888339 1.151743 0.000000 10 H 2.155865 4.416637 2.745596 2.396285 0.000000 11 H 3.455416 2.537040 4.213022 3.783195 5.014114 12 H 2.182096 4.341210 4.663563 3.708769 4.327271 13 H 1.100962 5.055995 4.199607 3.241065 2.514253 14 H 3.211097 1.344208 2.354479 2.162524 4.096602 15 C 2.737004 5.101956 5.125618 4.629867 3.400034 16 C 2.641258 3.786396 4.117183 3.862505 3.086649 17 C 2.933410 3.273294 4.358585 4.037564 4.030018 18 C 3.272796 4.535513 5.517533 4.954823 4.812179 19 O 3.134898 5.439556 5.863328 5.218136 4.470556 20 H 3.068226 3.690891 3.713813 3.730500 2.746825 21 H 3.613364 2.561824 4.205316 4.113832 4.505933 22 O 4.167966 5.166429 6.411896 5.794769 5.918626 23 O 3.308144 6.122224 5.747898 5.239753 3.519756 11 12 13 14 15 11 H 0.000000 12 H 2.530439 0.000000 13 H 4.325053 2.482983 0.000000 14 H 2.110515 3.385359 4.275157 0.000000 15 C 4.349729 3.579194 2.745712 4.961145 0.000000 16 C 3.525593 3.605869 3.193842 3.907622 1.476799 17 C 2.353853 3.018581 3.629021 3.354918 2.318234 18 C 2.821643 2.631810 3.599931 4.323842 2.280546 19 O 4.000765 3.014434 3.060112 5.146513 1.419819 20 H 4.135817 4.434767 3.692877 4.032584 2.264220 21 H 2.108474 3.647827 4.474741 2.994858 3.329452 22 O 3.000165 2.877026 4.429395 4.873202 3.414989 23 O 5.507838 4.416392 2.969777 5.940795 1.220283 16 17 18 19 20 16 C 0.000000 17 C 1.387985 0.000000 18 C 2.314432 1.492164 0.000000 19 O 2.347873 2.352046 1.401185 0.000000 20 H 1.087599 2.235547 3.381113 3.382002 0.000000 21 H 2.118511 1.091147 2.385559 3.421879 2.568669 22 O 3.520285 2.502108 1.220680 2.237292 4.569515 23 O 2.504402 3.528318 3.401579 2.235329 2.955567 21 22 23 21 H 0.000000 22 O 3.113117 0.000000 23 O 4.509903 4.440847 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 -1.654371 1.352410 0.386717 2 6 0 -2.602899 0.540652 -0.407268 3 6 0 -2.142989 -0.836303 -0.694413 4 6 0 -1.078127 -1.409277 0.198127 5 6 0 -0.627387 -0.653628 1.260733 6 6 0 -0.791131 0.761599 1.260056 7 1 0 -2.827037 -1.550849 -1.224447 8 1 0 -3.713088 0.610139 -0.167837 9 1 0 -3.061988 0.517661 0.777694 10 1 0 -1.725976 2.447439 0.294778 11 1 0 -0.870940 -2.489026 0.090880 12 1 0 0.030550 -1.113907 2.014285 13 1 0 -0.150589 1.360864 1.925416 14 1 0 -2.743943 -1.516675 0.116755 15 6 0 1.373920 1.210101 -0.353197 16 6 0 0.286130 0.602959 -1.146307 17 6 0 0.342062 -0.772480 -0.968704 18 6 0 1.547601 -1.053371 -0.135439 19 8 0 2.117988 0.165275 0.255562 20 1 0 -0.404427 1.182788 -1.754421 21 1 0 -0.300004 -1.379624 -1.608804 22 8 0 2.095553 -2.071905 0.254943 23 8 0 1.767782 2.341033 -0.118771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3024933 0.8745729 0.6513137 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9999914779 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.002200 0.001190 0.007875 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.199609436362 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0042 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 0.009935655 -0.017911892 -0.036737849 2 6 -0.058410274 0.014644707 0.050966754 3 6 -0.011950105 0.029213020 0.108215987 4 6 -0.005634958 -0.014059811 -0.001898261 5 6 -0.006498815 0.008438718 0.008157304 6 6 -0.002050149 -0.001819194 0.001681961 7 1 0.022384959 -0.003832860 -0.053612733 8 1 0.048058535 -0.022092984 -0.031888751 9 1 -0.002838116 0.019536006 0.015210054 10 1 -0.000726904 -0.000560685 0.000713438 11 1 -0.003242940 0.001274461 0.005833846 12 1 -0.000781523 -0.000580410 0.002676424 13 1 -0.000140083 -0.000602215 0.000949638 14 1 0.009450083 -0.015618427 0.026350385 15 6 0.000886373 0.000060606 -0.003367956 16 6 -0.006490434 -0.001349416 -0.003831390 17 6 0.008179464 -0.025750996 -0.052131314 18 6 0.000735011 0.006731758 -0.005417386 19 8 -0.000943393 0.000211288 -0.002376826 20 1 0.000638922 0.000233058 -0.002562471 21 1 0.001002141 0.023155131 -0.026592889 22 8 -0.000843438 0.001232118 0.000065895 23 8 -0.000720009 -0.000551980 -0.000403859 ------------------------------------------------------------------- Cartesian Forces: Max 0.108215987 RMS 0.022486209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047280513 RMS 0.009442945 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02180 -0.00191 -0.00003 0.00313 0.00484 Eigenvalues --- 0.01124 0.01245 0.01294 0.01745 0.01907 Eigenvalues --- 0.01992 0.02148 0.02469 0.02915 0.03074 Eigenvalues --- 0.03185 0.03541 0.03814 0.04463 0.04652 Eigenvalues --- 0.05410 0.06133 0.06768 0.07860 0.08483 Eigenvalues --- 0.08774 0.09921 0.10744 0.11221 0.11379 Eigenvalues --- 0.11499 0.12701 0.14114 0.15849 0.17171 Eigenvalues --- 0.18500 0.19286 0.22930 0.24645 0.25907 Eigenvalues --- 0.29628 0.30417 0.30947 0.32829 0.34081 Eigenvalues --- 0.34457 0.35175 0.36150 0.36591 0.36907 Eigenvalues --- 0.37715 0.38942 0.41418 0.43510 0.46458 Eigenvalues --- 0.50251 0.52347 0.70907 0.76290 0.81137 Eigenvalues --- 1.18967 1.20016 1.46560 Eigenvectors required to have negative eigenvalues: R13 D29 D23 R14 D76 1 0.45239 -0.23898 -0.21431 0.20831 -0.19563 D77 D41 D73 D38 D72 1 -0.19460 -0.19126 0.18959 0.18644 0.17366 RFO step: Lambda0=1.463862056D-02 Lambda=-9.22254965D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.03912811 RMS(Int)= 0.00190664 Iteration 2 RMS(Cart)= 0.00198941 RMS(Int)= 0.00098143 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00098142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79594 0.01026 0.00000 -0.00224 -0.00219 2.79376 R2 2.57514 0.00590 0.00000 0.00238 0.00195 2.57709 R3 2.08099 0.00038 0.00000 -0.00188 -0.00188 2.07911 R4 2.79652 0.00198 0.00000 0.00258 0.00297 2.79950 R5 2.15020 0.00174 0.00000 -0.01931 -0.01931 2.13090 R6 2.40183 0.01241 0.00000 -0.01217 -0.01217 2.38966 R7 2.84016 0.00953 0.00000 -0.00866 -0.00640 2.83376 R8 2.12074 0.00214 0.00000 -0.00708 -0.00708 2.11366 R9 2.30054 0.01597 0.00000 -0.00914 -0.00914 2.29140 R10 4.02112 0.02850 0.00000 0.17445 0.17315 4.19428 R11 2.60707 0.00562 0.00000 0.00832 0.00833 2.61540 R12 2.08751 0.00089 0.00000 -0.00583 -0.00557 2.08195 R13 3.67596 0.04728 0.00000 -0.01817 -0.01924 3.65672 R14 3.71818 0.01512 0.00000 -0.04091 -0.04153 3.67665 R15 2.69223 0.00636 0.00000 -0.00085 -0.00132 2.69091 R16 2.08091 0.00066 0.00000 -0.00101 -0.00101 2.07990 R17 2.08052 0.00029 0.00000 -0.00033 -0.00033 2.08019 R18 3.98444 0.00529 0.00000 -0.07701 -0.07595 3.90849 R19 2.79074 0.00120 0.00000 -0.00220 -0.00226 2.78849 R20 2.68307 -0.00008 0.00000 -0.00124 -0.00145 2.68162 R21 2.30600 0.00089 0.00000 0.00002 0.00002 2.30602 R22 2.62291 0.00382 0.00000 0.00361 0.00381 2.62672 R23 2.05526 0.00037 0.00000 0.00034 0.00034 2.05561 R24 2.81978 0.00468 0.00000 0.01020 0.01034 2.83012 R25 2.06197 0.00276 0.00000 -0.00498 -0.00419 2.05778 R26 2.64786 0.00073 0.00000 -0.00312 -0.00318 2.64467 R27 2.30675 0.00149 0.00000 0.00009 0.00009 2.30684 A1 2.10850 -0.00133 0.00000 -0.00959 -0.00966 2.09884 A2 2.04776 0.00101 0.00000 0.00434 0.00429 2.05205 A3 2.12448 0.00021 0.00000 0.00397 0.00393 2.12840 A4 1.99917 0.00055 0.00000 0.00369 0.00328 2.00245 A5 2.07041 0.00814 0.00000 0.01849 0.01484 2.08524 A6 1.30899 0.01831 0.00000 0.06439 0.06606 1.37505 A7 1.98328 0.00918 0.00000 0.04902 0.04723 2.03051 A8 1.85077 -0.01388 0.00000 -0.06155 -0.06170 1.78907 A9 0.99142 0.01361 0.00000 0.06088 0.06494 1.05636 A10 2.04844 -0.00269 0.00000 -0.00302 -0.00425 2.04419 A11 2.08823 0.00353 0.00000 0.03192 0.03105 2.11928 A12 1.81039 -0.01321 0.00000 -0.05152 -0.05182 1.75857 A13 2.20202 -0.00284 0.00000 -0.01330 -0.01340 2.18861 A14 2.05964 0.00775 0.00000 0.01037 0.00795 2.06760 A15 1.30880 0.02072 0.00000 0.07267 0.07424 1.38304 A16 1.22172 0.01077 0.00000 0.05507 0.05634 1.27805 A17 1.73392 -0.00936 0.00000 -0.02179 -0.02125 1.71266 A18 2.17873 0.01859 0.00000 0.04740 0.04695 2.22569 A19 2.07154 0.00361 0.00000 -0.00422 -0.00625 2.06529 A20 2.03517 -0.00565 0.00000 -0.02638 -0.02707 2.00811 A21 1.60706 0.00628 0.00000 0.04701 0.04643 1.65348 A22 2.15181 0.00069 0.00000 0.00965 0.00795 2.15976 A23 1.61499 0.00650 0.00000 0.00613 0.00769 1.62268 A24 2.17715 0.00251 0.00000 0.01513 0.01435 2.19150 A25 1.69593 -0.00677 0.00000 0.03613 0.03550 1.73144 A26 2.10155 -0.00455 0.00000 -0.00902 -0.00907 2.09248 A27 2.08673 0.00326 0.00000 0.00050 0.00033 2.08706 A28 2.07627 0.00120 0.00000 0.00395 0.00387 2.08013 A29 2.09879 0.00126 0.00000 -0.00128 -0.00182 2.09697 A30 2.11751 -0.00086 0.00000 -0.00200 -0.00179 2.11572 A31 2.06411 -0.00052 0.00000 0.00202 0.00221 2.06632 A32 1.88992 0.00005 0.00000 0.00115 0.00112 1.89104 A33 2.37739 0.00047 0.00000 -0.00083 -0.00081 2.37658 A34 2.01583 -0.00053 0.00000 -0.00033 -0.00032 2.01551 A35 1.88494 0.00199 0.00000 0.00436 0.00459 1.88953 A36 2.15171 -0.00128 0.00000 -0.00551 -0.00591 2.14580 A37 2.24649 -0.00073 0.00000 0.00085 0.00049 2.24698 A38 1.95168 0.00823 0.00000 0.00036 0.00070 1.95238 A39 1.76527 0.00879 0.00000 0.03347 0.03439 1.79967 A40 1.86560 -0.00404 0.00000 -0.00882 -0.00924 1.85637 A41 2.04050 0.00618 0.00000 0.05957 0.05998 2.10048 A42 2.34374 -0.00276 0.00000 -0.05960 -0.06003 2.28371 A43 1.89757 0.00191 0.00000 0.00412 0.00436 1.90193 A44 2.34385 -0.00082 0.00000 -0.00551 -0.00563 2.33822 A45 2.04174 -0.00109 0.00000 0.00135 0.00121 2.04295 A46 1.88288 -0.00013 0.00000 -0.00128 -0.00133 1.88155 A47 1.10785 -0.00464 0.00000 -0.02892 -0.02969 1.07816 A48 1.68654 0.01751 0.00000 -0.04059 -0.04111 1.64543 A49 1.55001 0.01346 0.00000 0.06113 0.06001 1.61002 D1 -0.49182 -0.00566 0.00000 -0.03299 -0.03339 -0.52521 D2 1.92902 0.02173 0.00000 0.08148 0.08055 2.00957 D3 1.27231 -0.01367 0.00000 -0.07568 -0.07441 1.19789 D4 2.72361 -0.00394 0.00000 -0.01399 -0.01435 2.70927 D5 -1.13873 0.02346 0.00000 0.10048 0.09960 -1.03914 D6 -1.79545 -0.01194 0.00000 -0.05668 -0.05537 -1.85082 D7 0.18614 0.00546 0.00000 0.04332 0.04336 0.22950 D8 -3.03688 0.00374 0.00000 0.02495 0.02509 -3.01179 D9 -3.03258 0.00369 0.00000 0.02346 0.02344 -3.00914 D10 0.02758 0.00197 0.00000 0.00508 0.00517 0.03275 D11 0.36474 -0.00173 0.00000 -0.03227 -0.03215 0.33259 D12 3.06233 0.02090 0.00000 0.06472 0.06528 3.12762 D13 1.76087 0.01504 0.00000 0.02501 0.02612 1.78699 D14 -0.94576 0.00483 0.00000 0.05237 0.05219 -0.89357 D15 -2.09232 -0.02753 0.00000 -0.12936 -0.12958 -2.22190 D16 0.60528 -0.00491 0.00000 -0.03237 -0.03215 0.57312 D17 -0.69619 -0.01077 0.00000 -0.07208 -0.07132 -0.76751 D18 2.88037 -0.02097 0.00000 -0.04472 -0.04525 2.83513 D19 -1.04054 -0.01660 0.00000 -0.07966 -0.08022 -1.12076 D20 1.65706 0.00602 0.00000 0.01733 0.01721 1.67427 D21 0.35559 0.00016 0.00000 -0.02238 -0.02196 0.33364 D22 -2.35103 -0.01004 0.00000 0.00498 0.00412 -2.34692 D23 0.04549 0.00876 0.00000 0.08934 0.08920 0.13469 D24 2.95826 0.00265 0.00000 -0.00492 -0.00360 2.95466 D25 -1.59561 -0.00240 0.00000 0.05674 0.05551 -1.54010 D26 -2.65952 -0.01245 0.00000 -0.01170 -0.01139 -2.67092 D27 0.25325 -0.01856 0.00000 -0.10596 -0.10419 0.14906 D28 1.98256 -0.02361 0.00000 -0.04430 -0.04508 1.93748 D29 -1.66361 0.01327 0.00000 0.11239 0.11107 -1.55254 D30 1.24916 0.00716 0.00000 0.01813 0.01827 1.26743 D31 2.97848 0.00211 0.00000 0.07979 0.07738 3.05586 D32 2.35969 -0.00181 0.00000 -0.00450 -0.00373 2.35597 D33 0.87040 -0.00734 0.00000 -0.08965 -0.08973 0.78067 D34 -1.51775 -0.01096 0.00000 0.00569 0.00579 -1.51196 D35 -3.00704 -0.01649 0.00000 -0.07946 -0.08022 -3.08725 D36 -0.25981 -0.00514 0.00000 0.05560 0.05782 -0.20198 D37 -1.74909 -0.01067 0.00000 -0.02955 -0.02818 -1.77727 D38 -0.37695 -0.00819 0.00000 -0.08095 -0.08124 -0.45819 D39 2.97303 -0.00784 0.00000 -0.05616 -0.05652 2.91650 D40 3.00972 -0.00080 0.00000 0.02517 0.02526 3.03498 D41 0.07650 -0.00046 0.00000 0.04995 0.04999 0.12649 D42 1.25946 0.00287 0.00000 -0.02418 -0.02460 1.23487 D43 -1.67375 0.00321 0.00000 0.00061 0.00013 -1.67362 D44 1.19755 0.00261 0.00000 0.03452 0.03570 1.23325 D45 -1.73566 0.00295 0.00000 0.05930 0.06042 -1.67524 D46 1.00696 0.00686 0.00000 -0.03172 -0.03306 0.97391 D47 2.98695 0.01002 0.00000 -0.02422 -0.02512 2.96183 D48 -1.06730 0.00237 0.00000 -0.03121 -0.03156 -1.09887 D49 0.91269 0.00553 0.00000 -0.02370 -0.02363 0.88906 D50 3.05154 0.00142 0.00000 -0.04713 -0.04686 3.00468 D51 -1.25165 0.00459 0.00000 -0.03962 -0.03893 -1.29058 D52 0.26927 0.00034 0.00000 0.01342 0.01363 0.28290 D53 -2.79334 0.00203 0.00000 0.03143 0.03156 -2.76178 D54 -3.07946 0.00025 0.00000 -0.01161 -0.01141 -3.09087 D55 0.14111 0.00193 0.00000 0.00639 0.00652 0.14763 D56 0.04413 0.00154 0.00000 0.00269 0.00297 0.04709 D57 -3.08819 0.00377 0.00000 0.03447 0.03493 -3.05326 D58 -3.10823 -0.00057 0.00000 0.00141 0.00134 -3.10689 D59 0.04263 0.00167 0.00000 0.03320 0.03330 0.07594 D60 0.00956 0.00008 0.00000 0.00091 0.00069 0.01026 D61 -3.12378 0.00169 0.00000 0.00190 0.00195 -3.12183 D62 1.84062 0.00980 0.00000 0.03035 0.03121 1.87183 D63 -0.07619 -0.00221 0.00000 -0.00440 -0.00457 -0.08076 D64 -2.98268 0.00049 0.00000 0.03679 0.03765 -2.94502 D65 -1.31091 0.00740 0.00000 -0.00375 -0.00323 -1.31414 D66 3.05547 -0.00460 0.00000 -0.03850 -0.03900 3.01646 D67 0.14898 -0.00190 0.00000 0.00270 0.00322 0.15220 D68 -1.95988 -0.00918 0.00000 -0.00673 -0.00735 -1.96723 D69 1.17277 -0.00785 0.00000 -0.01299 -0.01401 1.15876 D70 0.08415 0.00233 0.00000 0.00515 0.00518 0.08934 D71 -3.06638 0.00365 0.00000 -0.00111 -0.00147 -3.06786 D72 2.93134 0.00068 0.00000 -0.02020 -0.01806 2.91327 D73 -0.21920 0.00200 0.00000 -0.02646 -0.02472 -0.24392 D74 -1.24295 -0.00670 0.00000 0.01985 0.01754 -1.22541 D75 -2.34462 -0.00247 0.00000 0.03711 0.03963 -2.30498 D76 2.21529 -0.00349 0.00000 0.05802 0.05557 2.27085 D77 1.11362 0.00074 0.00000 0.07529 0.07766 1.19128 D78 -0.05628 -0.00157 0.00000 -0.00386 -0.00378 -0.06005 D79 3.09250 -0.00263 0.00000 0.00121 0.00165 3.09415 Item Value Threshold Converged? Maximum Force 0.047281 0.000450 NO RMS Force 0.009443 0.000300 NO Maximum Displacement 0.160552 0.001800 NO RMS Displacement 0.039236 0.001200 NO Predicted change in Energy=-3.515842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342918 -1.283055 2.185186 2 6 0 0.924885 -0.612295 2.543514 3 6 0 0.944488 0.848358 2.297054 4 6 0 -0.380703 1.535187 2.152771 5 6 0 -1.529008 0.809189 2.416986 6 6 0 -1.524390 -0.606542 2.264102 7 1 0 1.842820 1.468794 2.540165 8 1 0 1.513681 -0.977513 3.433158 9 1 0 0.361086 -0.691935 3.672622 10 1 0 -0.301300 -2.355956 1.945126 11 1 0 -0.338420 2.636089 2.155751 12 1 0 -2.490184 1.333921 2.527421 13 1 0 -2.486981 -1.120490 2.119149 14 1 0 0.784362 1.269996 3.422609 15 6 0 -1.738642 -0.598857 -0.474636 16 6 0 -0.403887 -0.112931 -0.075000 17 6 0 -0.509188 1.235541 0.245380 18 6 0 -1.918448 1.634615 -0.067091 19 8 0 -2.639163 0.497565 -0.449567 20 1 0 0.483633 -0.741690 -0.090408 21 1 0 0.386140 1.838114 0.390518 22 8 0 -2.525285 2.693477 -0.039993 23 8 0 -2.221186 -1.666858 -0.814694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478393 0.000000 3 C 2.492560 1.481429 0.000000 4 C 2.818682 2.543407 1.499561 0.000000 5 C 2.416200 2.838700 2.476712 1.384011 0.000000 6 C 1.363735 2.465168 2.865865 2.430518 1.423969 7 H 3.532157 2.274542 1.118501 2.257995 3.437946 8 H 2.257820 1.127622 2.224527 3.397314 3.671902 9 H 1.748574 1.264554 2.145938 2.796475 2.720744 10 H 1.100217 2.214036 3.455933 3.897488 3.427544 11 H 3.919258 3.506893 2.204949 1.101718 2.196203 12 H 3.402416 3.930739 3.476466 2.151925 1.100636 13 H 2.151230 3.475511 3.960176 3.389713 2.174874 14 H 3.052876 2.082204 1.212557 1.743615 2.564235 15 C 3.080718 4.025393 4.120180 3.647110 3.223045 16 C 2.545850 2.978526 2.892893 2.771244 2.885514 17 C 3.183366 3.279098 2.544101 1.935054 2.436735 18 C 4.008472 4.466365 3.795232 2.702283 2.646438 19 O 3.922407 4.784639 4.528746 3.598536 3.089770 20 H 2.480845 2.673760 2.905274 3.311057 3.569730 21 H 3.673426 3.306077 2.219515 1.945597 2.972045 22 O 5.052420 5.431971 4.572261 3.278578 3.252669 23 O 3.560122 4.720956 5.102036 4.737754 4.129609 6 7 8 9 10 6 C 0.000000 7 H 3.965014 0.000000 8 H 3.276307 2.624916 0.000000 9 H 2.355046 2.854250 1.211351 0.000000 10 H 2.158274 4.424933 2.721856 2.488366 0.000000 11 H 3.454406 2.503629 4.256779 3.723701 4.996624 12 H 2.183458 4.335122 4.711053 3.680396 4.329604 13 H 1.100788 5.062491 4.213354 3.272372 2.516717 14 H 3.192785 1.392322 2.362904 2.022583 4.063145 15 C 2.747116 5.117722 5.098219 4.649438 3.317920 16 C 2.640185 3.793235 4.090445 3.868475 3.020363 17 C 2.915328 3.294297 4.376247 4.027223 3.978844 18 C 3.257688 4.579566 5.554680 4.959291 4.752773 19 O 3.134608 5.474483 5.873459 5.235346 4.398039 20 H 3.097440 3.695070 3.678604 3.765354 2.713921 21 H 3.624470 2.622841 4.296134 4.144151 4.525440 22 O 4.147380 5.218947 6.469327 5.794451 5.863751 23 O 3.329981 6.132172 5.698128 5.268264 3.431825 11 12 13 14 15 11 H 0.000000 12 H 2.542415 0.000000 13 H 4.327764 2.488137 0.000000 14 H 2.175265 3.395306 4.256185 0.000000 15 C 4.398231 3.648670 2.749515 5.004666 0.000000 16 C 3.540854 3.635741 3.188847 3.944324 1.475603 17 C 2.374913 3.023530 3.601882 3.430634 2.322713 18 C 2.905248 2.673723 3.562791 4.429012 2.277460 19 O 4.080979 3.095827 3.039665 5.225986 1.419052 20 H 4.138888 4.472670 3.721582 4.059386 2.259765 21 H 2.068284 3.618537 4.471725 3.110453 3.346942 22 O 3.099510 2.905382 4.382887 4.996967 3.412797 23 O 5.557310 4.499640 2.996097 5.967677 1.220292 16 17 18 19 20 16 C 0.000000 17 C 1.390003 0.000000 18 C 2.312547 1.497636 0.000000 19 O 2.347225 2.358888 1.399500 0.000000 20 H 1.087781 2.237832 3.378959 3.378847 0.000000 21 H 2.155789 1.088932 2.358378 3.413983 2.626059 22 O 3.518164 2.504328 1.220726 2.236682 4.566891 23 O 2.502880 3.532507 3.398571 2.234446 2.948994 21 22 23 21 H 0.000000 22 O 3.064862 0.000000 23 O 4.531613 4.439048 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 -1.598797 1.361954 0.393889 2 6 0 -2.590827 0.592958 -0.387242 3 6 0 -2.194700 -0.802050 -0.690011 4 6 0 -1.112228 -1.404138 0.155229 5 6 0 -0.667026 -0.693739 1.256417 6 6 0 -0.777068 0.725823 1.276993 7 1 0 -2.867105 -1.487887 -1.263198 8 1 0 -3.690928 0.775592 -0.220048 9 1 0 -3.067470 0.495081 0.779946 10 1 0 -1.615449 2.458020 0.299877 11 1 0 -0.971128 -2.489487 0.029176 12 1 0 -0.036652 -1.194092 2.007200 13 1 0 -0.118482 1.292113 1.953242 14 1 0 -2.855608 -1.407362 0.126747 15 6 0 1.387737 1.203744 -0.345308 16 6 0 0.292564 0.606965 -1.133886 17 6 0 0.334466 -0.771934 -0.963623 18 6 0 1.551612 -1.058460 -0.139382 19 8 0 2.130205 0.153516 0.254251 20 1 0 -0.375857 1.195808 -1.758181 21 1 0 -0.266372 -1.422999 -1.596775 22 8 0 2.094119 -2.082849 0.243350 23 8 0 1.789508 2.331644 -0.109656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3038789 0.8691788 0.6478896 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4658815486 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.005731 0.000203 0.006390 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.166654535363 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0035 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 0.011485924 -0.015041781 -0.035275643 2 6 -0.060651498 0.011806060 0.060909248 3 6 -0.011233765 0.028992838 0.103925416 4 6 -0.002023492 -0.015681943 0.003138574 5 6 -0.006075482 0.006883414 0.004089352 6 6 -0.003145328 0.000046881 0.002343191 7 1 0.020283569 -0.004509943 -0.052269336 8 1 0.046557672 -0.021294356 -0.036044642 9 1 -0.001204488 0.015574293 0.007042751 10 1 -0.000848202 -0.000883789 0.000858997 11 1 -0.005009827 0.003150498 0.004456712 12 1 -0.000806911 -0.000543107 0.002443120 13 1 -0.000443798 -0.000621126 0.001417540 14 1 0.007789044 -0.011688461 0.017220593 15 6 0.000889777 0.000392709 -0.003274174 16 6 -0.002361823 -0.001504900 -0.001956905 17 6 0.003242608 -0.021020599 -0.045440727 18 6 0.001959248 0.006837192 -0.001750474 19 8 -0.000972135 0.000153763 -0.002563785 20 1 0.000668072 0.000483887 -0.001990518 21 1 0.003217952 0.018446031 -0.026553372 22 8 -0.000704958 0.000927135 -0.000370292 23 8 -0.000612160 -0.000904696 -0.000355628 ------------------------------------------------------------------- Cartesian Forces: Max 0.103925416 RMS 0.021828431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039454409 RMS 0.008158069 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 --- -0.01955 -0.00066 -0.00042 0.00335 0.00961 Eigenvalues --- 0.01101 0.01234 0.01312 0.01674 0.01902 Eigenvalues --- 0.02066 0.02424 0.02522 0.02911 0.03147 Eigenvalues --- 0.03168 0.03624 0.03769 0.04497 0.04711 Eigenvalues --- 0.05371 0.06017 0.06797 0.07809 0.08499 Eigenvalues --- 0.08947 0.09879 0.10660 0.11154 0.11341 Eigenvalues --- 0.11454 0.12696 0.14070 0.15720 0.17184 Eigenvalues --- 0.18408 0.19347 0.22906 0.24700 0.25955 Eigenvalues --- 0.29657 0.30392 0.30966 0.32859 0.34103 Eigenvalues --- 0.34468 0.35223 0.36134 0.36607 0.36898 Eigenvalues --- 0.37788 0.38939 0.41419 0.43289 0.46450 Eigenvalues --- 0.50164 0.52325 0.70679 0.76290 0.81133 Eigenvalues --- 1.18967 1.20015 1.46761 Eigenvectors required to have negative eigenvalues: R13 D73 D72 D23 D77 1 -0.47856 -0.20562 -0.19695 0.19526 0.19164 D76 D29 D64 R14 D38 1 0.18776 0.18482 0.18146 -0.17817 -0.17140 RFO step: Lambda0=2.476592784D-02 Lambda=-7.58940241D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04776549 RMS(Int)= 0.00189012 Iteration 2 RMS(Cart)= 0.00202021 RMS(Int)= 0.00095375 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00095374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79376 0.00805 0.00000 0.00336 0.00320 2.79696 R2 2.57709 0.00645 0.00000 0.01030 0.00968 2.58677 R3 2.07911 0.00064 0.00000 0.00004 0.00004 2.07915 R4 2.79950 0.00519 0.00000 0.01078 0.01136 2.81086 R5 2.13090 0.00277 0.00000 -0.01570 -0.01570 2.11520 R6 2.38966 0.00584 0.00000 -0.02353 -0.02353 2.36613 R7 2.83376 0.00762 0.00000 0.00797 0.01065 2.84441 R8 2.11366 0.00243 0.00000 -0.00330 -0.00330 2.11036 R9 2.29140 0.01089 0.00000 -0.00777 -0.00777 2.28364 R10 4.19428 0.02338 0.00000 0.18668 0.18517 4.37944 R11 2.61540 0.00579 0.00000 0.02127 0.02127 2.63668 R12 2.08195 0.00232 0.00000 0.00910 0.00913 2.09108 R13 3.65672 0.03945 0.00000 -0.11093 -0.11214 3.54458 R14 3.67665 0.01465 0.00000 -0.02661 -0.02669 3.64996 R15 2.69091 0.00486 0.00000 -0.01569 -0.01622 2.67469 R16 2.07990 0.00069 0.00000 -0.00092 -0.00092 2.07898 R17 2.08019 0.00049 0.00000 0.00031 0.00031 2.08050 R18 3.90849 0.00667 0.00000 -0.06953 -0.06851 3.83998 R19 2.78849 0.00114 0.00000 -0.00807 -0.00827 2.78022 R20 2.68162 0.00064 0.00000 0.00205 0.00137 2.68299 R21 2.30602 0.00113 0.00000 0.00137 0.00137 2.30739 R22 2.62672 0.00265 0.00000 0.02144 0.02203 2.64875 R23 2.05561 0.00029 0.00000 -0.00044 -0.00044 2.05517 R24 2.83012 0.00227 0.00000 0.00630 0.00679 2.83691 R25 2.05778 0.00211 0.00000 -0.00188 -0.00119 2.05659 R26 2.64467 0.00124 0.00000 -0.00326 -0.00348 2.64119 R27 2.30684 0.00115 0.00000 0.00065 0.00065 2.30748 A1 2.09884 -0.00177 0.00000 -0.00943 -0.01017 2.08867 A2 2.05205 0.00117 0.00000 0.00674 0.00686 2.05890 A3 2.12840 0.00046 0.00000 -0.00010 0.00000 2.12841 A4 2.00245 0.00090 0.00000 0.00111 -0.00053 2.00192 A5 2.08524 0.00577 0.00000 0.03666 0.03332 2.11857 A6 1.37505 0.01463 0.00000 0.04634 0.04644 1.42150 A7 2.03051 0.00785 0.00000 0.03507 0.03189 2.06239 A8 1.78907 -0.00909 0.00000 0.00071 0.00073 1.78980 A9 1.05636 0.01479 0.00000 0.06762 0.06716 1.12352 A10 2.04419 -0.00359 0.00000 -0.02802 -0.02869 2.01550 A11 2.11928 0.00394 0.00000 0.01630 0.01535 2.13463 A12 1.75857 -0.00833 0.00000 0.00079 0.00151 1.76008 A13 2.18861 -0.00393 0.00000 -0.00627 -0.00782 2.18079 A14 2.06760 0.00598 0.00000 0.03718 0.03575 2.10334 A15 1.38304 0.01633 0.00000 0.05483 0.05482 1.43786 A16 1.27805 0.01039 0.00000 0.02445 0.02373 1.30178 A17 1.71266 -0.00892 0.00000 -0.00514 -0.00340 1.70926 A18 2.22569 0.01463 0.00000 -0.01124 -0.01093 2.21476 A19 2.06529 0.00320 0.00000 0.00771 0.00442 2.06971 A20 2.00811 -0.00427 0.00000 -0.02519 -0.02622 1.98189 A21 1.65348 0.00466 0.00000 0.05914 0.05888 1.71237 A22 2.15976 -0.00014 0.00000 -0.01533 -0.01646 2.14330 A23 1.62268 0.00558 0.00000 0.02204 0.02282 1.64550 A24 2.19150 0.00193 0.00000 0.03240 0.03038 2.22188 A25 1.73144 -0.00633 0.00000 0.01920 0.01894 1.75038 A26 2.09248 -0.00351 0.00000 -0.01954 -0.01993 2.07254 A27 2.08706 0.00295 0.00000 0.00416 0.00413 2.09119 A28 2.08013 0.00041 0.00000 0.00910 0.00904 2.08917 A29 2.09697 0.00096 0.00000 -0.00605 -0.00705 2.08992 A30 2.11572 -0.00054 0.00000 -0.00360 -0.00333 2.11239 A31 2.06632 -0.00065 0.00000 0.00688 0.00713 2.07345 A32 1.89104 -0.00008 0.00000 0.00229 0.00217 1.89321 A33 2.37658 0.00026 0.00000 0.00146 0.00151 2.37809 A34 2.01551 -0.00019 0.00000 -0.00376 -0.00371 2.01181 A35 1.88953 0.00089 0.00000 0.00146 0.00226 1.89179 A36 2.14580 -0.00044 0.00000 -0.00314 -0.00416 2.14164 A37 2.24698 -0.00054 0.00000 -0.00029 -0.00120 2.24579 A38 1.95238 0.00623 0.00000 0.00693 0.00663 1.95901 A39 1.79967 0.00627 0.00000 0.05557 0.05704 1.85671 A40 1.85637 -0.00177 0.00000 -0.00985 -0.01132 1.84505 A41 2.10048 0.00325 0.00000 0.00587 0.00405 2.10453 A42 2.28371 -0.00201 0.00000 -0.02928 -0.03264 2.25107 A43 1.90193 0.00086 0.00000 0.00394 0.00480 1.90673 A44 2.33822 -0.00013 0.00000 -0.00377 -0.00421 2.33401 A45 2.04295 -0.00071 0.00000 -0.00008 -0.00052 2.04242 A46 1.88155 -0.00004 0.00000 0.00055 0.00032 1.88187 A47 1.07816 -0.00378 0.00000 -0.02626 -0.02723 1.05093 A48 1.64543 0.01381 0.00000 -0.07007 -0.06959 1.57584 A49 1.61002 0.01055 0.00000 0.00093 -0.00063 1.60939 D1 -0.52521 -0.00610 0.00000 -0.08221 -0.08277 -0.60798 D2 2.00957 0.02035 0.00000 0.04879 0.04891 2.05848 D3 1.19789 -0.00992 0.00000 -0.06138 -0.06157 1.13632 D4 2.70927 -0.00447 0.00000 -0.04908 -0.04947 2.65980 D5 -1.03914 0.02198 0.00000 0.08192 0.08221 -0.95692 D6 -1.85082 -0.00829 0.00000 -0.02826 -0.02827 -1.87908 D7 0.22950 0.00643 0.00000 0.07589 0.07582 0.30532 D8 -3.01179 0.00372 0.00000 0.04327 0.04334 -2.96845 D9 -3.00914 0.00475 0.00000 0.04161 0.04149 -2.96765 D10 0.03275 0.00204 0.00000 0.00899 0.00901 0.04176 D11 0.33259 -0.00125 0.00000 -0.00692 -0.00627 0.32632 D12 3.12762 0.02017 0.00000 0.08180 0.08168 -3.07389 D13 1.78699 0.01264 0.00000 0.05181 0.05189 1.83888 D14 -0.89357 0.00388 0.00000 0.08692 0.08646 -0.80710 D15 -2.22190 -0.02618 0.00000 -0.13472 -0.13446 -2.35636 D16 0.57312 -0.00477 0.00000 -0.04599 -0.04650 0.52662 D17 -0.76751 -0.01230 0.00000 -0.07598 -0.07629 -0.84380 D18 2.83513 -0.02106 0.00000 -0.04088 -0.04172 2.79341 D19 -1.12076 -0.01372 0.00000 -0.05903 -0.05832 -1.17908 D20 1.67427 0.00770 0.00000 0.02969 0.02964 1.70390 D21 0.33364 0.00017 0.00000 -0.00030 -0.00015 0.33348 D22 -2.34692 -0.00859 0.00000 0.03480 0.03442 -2.31250 D23 0.13469 0.00814 0.00000 0.09419 0.09373 0.22842 D24 2.95466 0.00431 0.00000 -0.01084 -0.01083 2.94383 D25 -1.54010 -0.00126 0.00000 0.03532 0.03347 -1.50663 D26 -2.67092 -0.01228 0.00000 0.01195 0.01135 -2.65957 D27 0.14906 -0.01611 0.00000 -0.09307 -0.09321 0.05584 D28 1.93748 -0.02168 0.00000 -0.04692 -0.04891 1.88857 D29 -1.55254 0.00904 0.00000 0.06255 0.06308 -1.48946 D30 1.26743 0.00521 0.00000 -0.04247 -0.04149 1.22595 D31 3.05586 -0.00036 0.00000 0.00368 0.00282 3.05868 D32 2.35597 -0.00185 0.00000 -0.03545 -0.03429 2.32168 D33 0.78067 -0.00617 0.00000 -0.07219 -0.07138 0.70930 D34 -1.51196 -0.01055 0.00000 -0.02219 -0.02201 -1.53397 D35 -3.08725 -0.01487 0.00000 -0.05894 -0.05909 3.13684 D36 -0.20198 -0.00503 0.00000 0.00542 0.00577 -0.19621 D37 -1.77727 -0.00935 0.00000 -0.03133 -0.03132 -1.80859 D38 -0.45819 -0.00720 0.00000 -0.10127 -0.10206 -0.56025 D39 2.91650 -0.00651 0.00000 -0.07186 -0.07260 2.84391 D40 3.03498 -0.00229 0.00000 0.01492 0.01408 3.04906 D41 0.12649 -0.00160 0.00000 0.04433 0.04354 0.17003 D42 1.23487 0.00157 0.00000 -0.02069 -0.02101 1.21386 D43 -1.67362 0.00225 0.00000 0.00872 0.00846 -1.66517 D44 1.23325 0.00137 0.00000 0.03990 0.04153 1.27478 D45 -1.67524 0.00205 0.00000 0.06931 0.07100 -1.60424 D46 0.97391 0.00454 0.00000 -0.05884 -0.05992 0.91399 D47 2.96183 0.00859 0.00000 -0.03715 -0.03785 2.92398 D48 -1.09887 0.00014 0.00000 -0.07553 -0.07615 -1.17501 D49 0.88906 0.00418 0.00000 -0.05383 -0.05409 0.83497 D50 3.00468 0.00009 0.00000 -0.06830 -0.06861 2.93607 D51 -1.29058 0.00414 0.00000 -0.04661 -0.04655 -1.33713 D52 0.28290 -0.00093 0.00000 0.01139 0.01147 0.29438 D53 -2.76178 0.00171 0.00000 0.04367 0.04380 -2.71798 D54 -3.09087 -0.00126 0.00000 -0.01853 -0.01860 -3.10947 D55 0.14763 0.00137 0.00000 0.01374 0.01372 0.16135 D56 0.04709 0.00090 0.00000 0.00469 0.00509 0.05218 D57 -3.05326 0.00300 0.00000 0.05128 0.05191 -3.00136 D58 -3.10689 -0.00061 0.00000 0.00250 0.00241 -3.10449 D59 0.07594 0.00150 0.00000 0.04909 0.04923 0.12516 D60 0.01026 0.00005 0.00000 0.00645 0.00614 0.01639 D61 -3.12183 0.00120 0.00000 0.00809 0.00815 -3.11367 D62 1.87183 0.00807 0.00000 0.05064 0.05156 1.92339 D63 -0.08076 -0.00132 0.00000 -0.01274 -0.01291 -0.09367 D64 -2.94502 0.00081 0.00000 0.09778 0.09886 -2.84616 D65 -1.31414 0.00581 0.00000 0.00043 0.00101 -1.31313 D66 3.01646 -0.00358 0.00000 -0.06295 -0.06347 2.95300 D67 0.15220 -0.00145 0.00000 0.04757 0.04831 0.20051 D68 -1.96723 -0.00772 0.00000 -0.01179 -0.01211 -1.97934 D69 1.15876 -0.00608 0.00000 -0.00482 -0.00567 1.15309 D70 0.08934 0.00139 0.00000 0.01716 0.01716 0.10650 D71 -3.06786 0.00303 0.00000 0.02414 0.02361 -3.04425 D72 2.91327 0.00012 0.00000 -0.10104 -0.09875 2.81452 D73 -0.24392 0.00177 0.00000 -0.09407 -0.09231 -0.33623 D74 -1.22541 -0.00528 0.00000 -0.03308 -0.03396 -1.25936 D75 -2.30498 -0.00222 0.00000 -0.00649 -0.00510 -2.31009 D76 2.27085 -0.00295 0.00000 0.10240 0.10038 2.37124 D77 1.19128 0.00010 0.00000 0.12899 0.12923 1.32051 D78 -0.06005 -0.00093 0.00000 -0.01486 -0.01482 -0.07487 D79 3.09415 -0.00226 0.00000 -0.02045 -0.01999 3.07416 Item Value Threshold Converged? Maximum Force 0.039454 0.000450 NO RMS Force 0.008158 0.000300 NO Maximum Displacement 0.170679 0.001800 NO RMS Displacement 0.048287 0.001200 NO Predicted change in Energy=-2.336698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382651 -1.256031 2.158081 2 6 0 0.890394 -0.622690 2.569044 3 6 0 0.961825 0.843232 2.327282 4 6 0 -0.361744 1.532050 2.128993 5 6 0 -1.529372 0.840859 2.454071 6 6 0 -1.556768 -0.564615 2.289121 7 1 0 1.885389 1.437306 2.530367 8 1 0 1.517908 -1.054082 3.389403 9 1 0 0.342759 -0.686626 3.693221 10 1 0 -0.361162 -2.317370 1.868912 11 1 0 -0.293141 2.636267 2.150282 12 1 0 -2.471654 1.392237 2.589752 13 1 0 -2.527932 -1.062984 2.145716 14 1 0 0.831101 1.265780 3.451876 15 6 0 -1.688610 -0.631627 -0.484481 16 6 0 -0.381591 -0.107526 -0.058417 17 6 0 -0.536875 1.242761 0.284019 18 6 0 -1.954574 1.590633 -0.066407 19 8 0 -2.628283 0.432507 -0.464288 20 1 0 0.532431 -0.694510 -0.111080 21 1 0 0.329143 1.897153 0.362651 22 8 0 -2.594335 2.630675 -0.061637 23 8 0 -2.130866 -1.710673 -0.846357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480086 0.000000 3 C 2.498630 1.487441 0.000000 4 C 2.788310 2.530691 1.505199 0.000000 5 C 2.408220 2.830275 2.494422 1.395269 0.000000 6 C 1.368860 2.463804 2.885620 2.418621 1.415385 7 H 3.540716 2.288033 1.116753 2.284663 3.467299 8 H 2.273558 1.119313 2.244356 3.436540 3.708310 9 H 1.790837 1.252104 2.142312 2.804578 2.715433 10 H 1.100237 2.220026 3.456849 3.858196 3.417826 11 H 3.893335 3.492409 2.195733 1.106551 2.200920 12 H 3.400528 3.919658 3.486986 2.164155 1.100146 13 H 2.153984 3.472465 3.980582 3.380362 2.171825 14 H 3.083282 2.085480 1.208448 1.801055 2.597692 15 C 3.013062 3.996919 4.135943 3.643119 3.290693 16 C 2.496383 2.964269 2.898322 2.733746 2.920519 17 C 3.127276 3.276941 2.565278 1.875711 2.419856 18 C 3.939896 4.465226 3.846263 2.712991 2.663789 19 O 3.843285 4.763993 4.566228 3.615425 3.145025 20 H 2.510333 2.704877 2.914556 3.282536 3.631582 21 H 3.697673 3.395996 2.317501 1.931474 2.990631 22 O 4.992512 5.445017 4.642000 3.315162 3.265942 23 O 3.505653 4.687930 5.114603 4.743180 4.214848 6 7 8 9 10 6 C 0.000000 7 H 3.989278 0.000000 8 H 3.302096 2.660827 0.000000 9 H 2.365288 2.871067 1.268190 0.000000 10 H 2.162914 4.425167 2.727397 2.546160 0.000000 11 H 3.444079 2.515545 4.293483 3.718421 4.962088 12 H 2.180978 4.357681 4.747686 3.668819 4.328391 13 H 1.100952 5.086926 4.232689 3.282877 2.518927 14 H 3.225564 1.410718 2.420200 2.026972 4.094658 15 C 2.777542 5.113048 5.046505 4.645716 3.184699 16 C 2.664752 3.771937 4.048646 3.864561 2.932307 17 C 2.885693 3.309274 4.375047 4.014842 3.900935 18 C 3.217430 4.638110 5.567340 4.959683 4.642941 19 O 3.118278 5.509158 5.852503 5.231103 4.259752 20 H 3.184743 3.654090 3.654290 3.809035 2.711559 21 H 3.650788 2.707832 4.391376 4.215306 4.528526 22 O 4.100304 5.311360 6.511349 5.807751 5.761704 23 O 3.387368 6.119015 5.629062 5.270224 3.297366 11 12 13 14 15 11 H 0.000000 12 H 2.546893 0.000000 13 H 4.321895 2.495685 0.000000 14 H 2.199159 3.415763 4.290955 0.000000 15 C 4.423623 3.762989 2.794363 5.044205 0.000000 16 C 3.523432 3.691943 3.221472 3.959640 1.471228 17 C 2.341838 3.013655 3.570250 3.450682 2.330325 18 C 2.960984 2.713285 3.501987 4.499314 2.276831 19 O 4.140704 3.205117 3.009765 5.291316 1.419779 20 H 4.109672 4.546815 3.820304 4.077572 2.253089 21 H 2.032031 3.613776 4.483816 3.192790 3.344202 22 O 3.191883 2.928932 4.303480 5.093263 3.412001 23 O 5.590436 4.642309 3.087015 6.008937 1.221018 16 17 18 19 20 16 C 0.000000 17 C 1.401659 0.000000 18 C 2.314752 1.501227 0.000000 19 O 2.346058 2.364416 1.397658 0.000000 20 H 1.087548 2.247785 3.377731 3.374172 0.000000 21 H 2.168220 1.088301 2.343802 3.402262 2.642435 22 O 3.520510 2.505779 1.221068 2.235000 4.564643 23 O 2.500179 3.541374 3.396766 2.233075 2.943871 21 22 23 21 H 0.000000 22 O 3.043813 0.000000 23 O 4.530977 4.435978 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 -1.513944 1.356493 0.435866 2 6 0 -2.569332 0.664708 -0.337597 3 6 0 -2.244219 -0.736085 -0.717809 4 6 0 -1.141742 -1.383414 0.076630 5 6 0 -0.711706 -0.763153 1.250137 6 6 0 -0.754368 0.649416 1.328537 7 1 0 -2.921403 -1.353849 -1.355718 8 1 0 -3.647418 0.947721 -0.235147 9 1 0 -3.058337 0.529369 0.807097 10 1 0 -1.450951 2.452114 0.357327 11 1 0 -1.058207 -2.474118 -0.090229 12 1 0 -0.125328 -1.332494 1.986570 13 1 0 -0.078097 1.162372 2.029700 14 1 0 -2.942341 -1.349265 0.054837 15 6 0 1.391526 1.200318 -0.346690 16 6 0 0.288414 0.613543 -1.123447 17 6 0 0.310838 -0.776275 -0.943020 18 6 0 1.543734 -1.061572 -0.135397 19 8 0 2.129303 0.146348 0.253815 20 1 0 -0.346067 1.203332 -1.780974 21 1 0 -0.228060 -1.431818 -1.624380 22 8 0 2.093948 -2.088255 0.230927 23 8 0 1.809374 2.324751 -0.118786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3030684 0.8668166 0.6489566 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2306309328 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.010769 -0.000754 0.007279 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) = 0.143471210332 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0030 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 0.016147797 -0.012603197 -0.037457110 2 6 -0.059670516 0.013390935 0.063999528 3 6 -0.017063920 0.025173053 0.099989800 4 6 0.004242625 -0.012002141 -0.006665820 5 6 -0.005780934 0.001700856 0.003240590 6 6 -0.005768319 0.002415847 0.002925960 7 1 0.017090737 -0.005799877 -0.052169282 8 1 0.043911980 -0.020863828 -0.038900646 9 1 -0.000427976 0.015814102 0.002944257 10 1 -0.000771069 -0.000721833 0.001236432 11 1 -0.005681977 0.001591133 0.005017252 12 1 -0.000291367 -0.000012934 0.002095600 13 1 -0.000492781 -0.000827962 0.002210875 14 1 0.005296736 -0.011820451 0.012622323 15 6 0.000967019 0.000714924 -0.003416735 16 6 -0.001923933 -0.005488896 0.004570882 17 6 0.004367221 -0.016099477 -0.030202736 18 6 0.001996085 0.007129545 -0.000585604 19 8 -0.000542691 0.000363227 -0.002400182 20 1 0.000671415 0.001162757 -0.001362024 21 1 0.004635785 0.017166982 -0.027636267 22 8 -0.000496340 0.000634570 0.000008901 23 8 -0.000415577 -0.001017336 -0.000065993 ------------------------------------------------------------------- Cartesian Forces: Max 0.099989800 RMS 0.021151809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024538805 RMS 0.006880677 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 --- -0.02533 -0.00134 0.00242 0.00346 0.01007 Eigenvalues --- 0.01145 0.01231 0.01312 0.01639 0.01903 Eigenvalues --- 0.02065 0.02403 0.02491 0.02937 0.03120 Eigenvalues --- 0.03153 0.03531 0.03692 0.04483 0.04637 Eigenvalues --- 0.05292 0.05879 0.06738 0.07744 0.08464 Eigenvalues --- 0.08880 0.09779 0.10530 0.11059 0.11273 Eigenvalues --- 0.11400 0.12681 0.13951 0.15521 0.17154 Eigenvalues --- 0.18208 0.19229 0.22856 0.24665 0.25930 Eigenvalues --- 0.29626 0.30325 0.30919 0.32829 0.34097 Eigenvalues --- 0.34435 0.35199 0.36108 0.36593 0.36879 Eigenvalues --- 0.37761 0.38916 0.41399 0.42943 0.46411 Eigenvalues --- 0.50035 0.52283 0.70225 0.76238 0.81042 Eigenvalues --- 1.18959 1.20007 1.46203 Eigenvectors required to have negative eigenvalues: R13 D23 D64 D73 D77 1 -0.49237 0.19889 0.19781 -0.19731 0.19305 D72 D29 D76 D38 R14 1 -0.19142 0.19053 0.18896 -0.17876 -0.17733 RFO step: Lambda0=8.550794211D-03 Lambda=-7.18707265D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.04041844 RMS(Int)= 0.00312747 Iteration 2 RMS(Cart)= 0.00296175 RMS(Int)= 0.00163392 Iteration 3 RMS(Cart)= 0.00001083 RMS(Int)= 0.00163390 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00163390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79696 0.00447 0.00000 0.00015 0.00046 2.79742 R2 2.58677 0.00764 0.00000 0.01456 0.01439 2.60116 R3 2.07915 0.00036 0.00000 -0.00274 -0.00274 2.07640 R4 2.81086 0.00048 0.00000 -0.00624 -0.00469 2.80617 R5 2.11520 0.00415 0.00000 -0.02643 -0.02643 2.08876 R6 2.36613 0.00202 0.00000 -0.06556 -0.06556 2.30057 R7 2.84441 0.00349 0.00000 0.01823 0.01988 2.86430 R8 2.11036 0.00156 0.00000 0.00345 0.00345 2.11381 R9 2.28364 0.00704 0.00000 -0.00083 -0.00083 2.28280 R10 4.37944 0.01730 0.00000 0.08023 0.08057 4.46001 R11 2.63668 0.00723 0.00000 0.02672 0.02541 2.66209 R12 2.09108 0.00185 0.00000 0.00453 0.00387 2.09495 R13 3.54458 0.02359 0.00000 -0.10540 -0.10605 3.43852 R14 3.64996 0.01199 0.00000 -0.01903 -0.01931 3.63064 R15 2.67469 0.00260 0.00000 -0.01449 -0.01561 2.65908 R16 2.07898 0.00050 0.00000 -0.00010 -0.00010 2.07887 R17 2.08050 0.00052 0.00000 -0.00015 -0.00015 2.08035 R18 3.83998 0.00641 0.00000 -0.02392 -0.02392 3.81606 R19 2.78022 0.00084 0.00000 -0.00272 -0.00276 2.77746 R20 2.68299 0.00154 0.00000 0.00030 0.00001 2.68301 R21 2.30739 0.00107 0.00000 0.00101 0.00101 2.30840 R22 2.64875 0.00307 0.00000 0.01893 0.01923 2.66798 R23 2.05517 0.00000 0.00000 -0.00132 -0.00132 2.05385 R24 2.83691 0.00059 0.00000 0.00541 0.00554 2.84245 R25 2.05659 0.00117 0.00000 0.00593 0.00598 2.06257 R26 2.64119 0.00140 0.00000 -0.00004 -0.00016 2.64103 R27 2.30748 0.00080 0.00000 -0.00046 -0.00046 2.30702 A1 2.08867 -0.00240 0.00000 -0.03021 -0.03132 2.05735 A2 2.05890 0.00117 0.00000 0.01212 0.01165 2.07056 A3 2.12841 0.00095 0.00000 0.01015 0.00932 2.13772 A4 2.00192 0.00166 0.00000 0.00611 0.00064 2.00257 A5 2.11857 0.00357 0.00000 0.02298 0.01089 2.12945 A6 1.42150 0.01335 0.00000 0.10252 0.10453 1.52602 A7 2.06239 0.00566 0.00000 0.07336 0.06409 2.12648 A8 1.78980 -0.00865 0.00000 -0.05677 -0.05739 1.73241 A9 1.12352 0.01488 0.00000 0.14096 0.14404 1.26756 A10 2.01550 -0.00240 0.00000 -0.02350 -0.02330 1.99220 A11 2.13463 0.00368 0.00000 0.00445 0.00323 2.13785 A12 1.76008 -0.00602 0.00000 -0.00287 -0.00267 1.75741 A13 2.18079 -0.00429 0.00000 -0.01539 -0.01565 2.16514 A14 2.10334 0.00343 0.00000 0.03326 0.03259 2.13594 A15 1.43786 0.01360 0.00000 0.05260 0.05284 1.49070 A16 1.30178 0.01005 0.00000 0.01100 0.01043 1.31221 A17 1.70926 -0.00909 0.00000 0.00101 0.00190 1.71116 A18 2.21476 0.01312 0.00000 0.01585 0.01630 2.23106 A19 2.06971 0.00166 0.00000 -0.01968 -0.02248 2.04724 A20 1.98189 -0.00219 0.00000 -0.00718 -0.00837 1.97352 A21 1.71237 0.00231 0.00000 0.04513 0.04538 1.75775 A22 2.14330 -0.00048 0.00000 -0.01667 -0.01815 2.12515 A23 1.64550 0.00348 0.00000 0.05152 0.05185 1.69735 A24 2.22188 0.00092 0.00000 0.06215 0.06222 2.28410 A25 1.75038 -0.00343 0.00000 0.00122 0.00147 1.75185 A26 2.07254 -0.00293 0.00000 -0.01000 -0.01258 2.05997 A27 2.09119 0.00232 0.00000 -0.00389 -0.00307 2.08812 A28 2.08917 0.00031 0.00000 0.00347 0.00414 2.09331 A29 2.08992 -0.00041 0.00000 -0.00994 -0.01111 2.07881 A30 2.11239 0.00004 0.00000 -0.00222 -0.00190 2.11049 A31 2.07345 0.00003 0.00000 0.00839 0.00878 2.08223 A32 1.89321 -0.00010 0.00000 0.00439 0.00443 1.89764 A33 2.37809 0.00002 0.00000 -0.00258 -0.00260 2.37549 A34 2.01181 0.00008 0.00000 -0.00183 -0.00186 2.00995 A35 1.89179 -0.00038 0.00000 -0.00419 -0.00405 1.88774 A36 2.14164 0.00080 0.00000 0.00582 0.00481 2.14645 A37 2.24579 -0.00063 0.00000 -0.00653 -0.00724 2.23854 A38 1.95901 0.00140 0.00000 0.00519 0.00422 1.96323 A39 1.85671 0.00332 0.00000 0.01416 0.01567 1.87239 A40 1.84505 0.00032 0.00000 -0.00203 -0.00245 1.84260 A41 2.10453 0.00334 0.00000 0.02310 0.02243 2.12696 A42 2.25107 -0.00396 0.00000 -0.04778 -0.04884 2.20223 A43 1.90673 -0.00036 0.00000 -0.00055 -0.00029 1.90644 A44 2.33401 0.00028 0.00000 -0.00189 -0.00202 2.33198 A45 2.04242 0.00009 0.00000 0.00241 0.00226 2.04469 A46 1.88187 0.00058 0.00000 0.00191 0.00186 1.88372 A47 1.05093 -0.00319 0.00000 -0.00795 -0.00842 1.04251 A48 1.57584 0.00549 0.00000 -0.02987 -0.02989 1.54595 A49 1.60939 0.00567 0.00000 -0.03941 -0.03923 1.57016 D1 -0.60798 -0.00671 0.00000 -0.11701 -0.11740 -0.72538 D2 2.05848 0.01887 0.00000 0.12924 0.12473 2.18322 D3 1.13632 -0.01049 0.00000 -0.13489 -0.13356 1.00277 D4 2.65980 -0.00437 0.00000 -0.04868 -0.04842 2.61138 D5 -0.95692 0.02122 0.00000 0.19757 0.19372 -0.76320 D6 -1.87908 -0.00814 0.00000 -0.06656 -0.06457 -1.94366 D7 0.30532 0.00676 0.00000 0.11105 0.11077 0.41608 D8 -2.96845 0.00379 0.00000 0.07819 0.07833 -2.89013 D9 -2.96765 0.00432 0.00000 0.03989 0.03897 -2.92869 D10 0.04176 0.00135 0.00000 0.00703 0.00653 0.04829 D11 0.32632 -0.00039 0.00000 0.00623 0.00699 0.33331 D12 -3.07389 0.02015 0.00000 0.07154 0.07160 -3.00229 D13 1.83888 0.01164 0.00000 0.05994 0.06063 1.89951 D14 -0.80710 0.00248 0.00000 0.05815 0.05794 -0.74916 D15 -2.35636 -0.02454 0.00000 -0.21780 -0.21937 -2.57573 D16 0.52662 -0.00400 0.00000 -0.15249 -0.15477 0.37185 D17 -0.84380 -0.01251 0.00000 -0.16409 -0.16573 -1.00953 D18 2.79341 -0.02167 0.00000 -0.16588 -0.16842 2.62498 D19 -1.17908 -0.01177 0.00000 -0.08417 -0.08360 -1.26268 D20 1.70390 0.00877 0.00000 -0.01887 -0.01900 1.68491 D21 0.33348 0.00026 0.00000 -0.03047 -0.02996 0.30352 D22 -2.31250 -0.00891 0.00000 -0.03226 -0.03265 -2.34515 D23 0.22842 0.00733 0.00000 0.10175 0.10010 0.32852 D24 2.94383 0.00486 0.00000 -0.00109 -0.00188 2.94194 D25 -1.50663 0.00156 0.00000 0.02048 0.01974 -1.48689 D26 -2.65957 -0.01287 0.00000 0.04212 0.04026 -2.61930 D27 0.05584 -0.01534 0.00000 -0.06072 -0.06172 -0.00588 D28 1.88857 -0.01864 0.00000 -0.03916 -0.04010 1.84847 D29 -1.48946 0.00757 0.00000 0.07912 0.07839 -1.41107 D30 1.22595 0.00511 0.00000 -0.02372 -0.02359 1.20236 D31 3.05868 0.00180 0.00000 -0.00216 -0.00197 3.05671 D32 2.32168 0.00008 0.00000 -0.02711 -0.02583 2.29585 D33 0.70930 -0.00337 0.00000 0.00105 0.00199 0.71129 D34 -1.53397 -0.00960 0.00000 -0.03449 -0.03411 -1.56807 D35 3.13684 -0.01305 0.00000 -0.00633 -0.00629 3.13055 D36 -0.19621 -0.00420 0.00000 -0.02054 -0.02007 -0.21628 D37 -1.80859 -0.00765 0.00000 0.00763 0.00775 -1.80084 D38 -0.56025 -0.00632 0.00000 -0.11050 -0.11017 -0.67042 D39 2.84391 -0.00510 0.00000 -0.06677 -0.06621 2.77770 D40 3.04906 -0.00325 0.00000 0.00007 -0.00114 3.04792 D41 0.17003 -0.00203 0.00000 0.04380 0.04282 0.21285 D42 1.21386 -0.00135 0.00000 -0.03266 -0.03333 1.18053 D43 -1.66517 -0.00013 0.00000 0.01107 0.01063 -1.65453 D44 1.27478 -0.00018 0.00000 -0.02814 -0.02785 1.24694 D45 -1.60424 0.00104 0.00000 0.01559 0.01612 -1.58813 D46 0.91399 0.00296 0.00000 0.03337 0.03353 0.94752 D47 2.92398 0.00603 0.00000 0.04197 0.04221 2.96619 D48 -1.17501 0.00015 0.00000 0.03531 0.03439 -1.14062 D49 0.83497 0.00322 0.00000 0.04391 0.04307 0.87804 D50 2.93607 0.00045 0.00000 0.03838 0.03799 2.97406 D51 -1.33713 0.00352 0.00000 0.04698 0.04667 -1.29046 D52 0.29438 -0.00195 0.00000 -0.00228 -0.00203 0.29234 D53 -2.71798 0.00095 0.00000 0.03061 0.03065 -2.68733 D54 -3.10947 -0.00286 0.00000 -0.04709 -0.04725 3.12647 D55 0.16135 0.00004 0.00000 -0.01419 -0.01456 0.14679 D56 0.05218 -0.00028 0.00000 -0.00331 -0.00298 0.04920 D57 -3.00136 0.00206 0.00000 0.05133 0.05231 -2.94904 D58 -3.10449 -0.00082 0.00000 -0.00510 -0.00536 -3.10984 D59 0.12516 0.00152 0.00000 0.04954 0.04993 0.17510 D60 0.01639 -0.00003 0.00000 0.00633 0.00605 0.02244 D61 -3.11367 0.00038 0.00000 0.00772 0.00789 -3.10578 D62 1.92339 0.00526 0.00000 0.01753 0.01848 1.94187 D63 -0.09367 0.00040 0.00000 -0.00081 -0.00100 -0.09467 D64 -2.84616 0.00218 0.00000 0.07147 0.07274 -2.77342 D65 -1.31313 0.00283 0.00000 -0.04054 -0.03981 -1.35294 D66 2.95300 -0.00203 0.00000 -0.05888 -0.05928 2.89371 D67 0.20051 -0.00025 0.00000 0.01340 0.01446 0.21496 D68 -1.97934 -0.00385 0.00000 -0.00702 -0.00653 -1.98587 D69 1.15309 -0.00261 0.00000 -0.01144 -0.01157 1.14151 D70 0.10650 -0.00045 0.00000 0.00488 0.00489 0.11139 D71 -3.04425 0.00078 0.00000 0.00046 -0.00016 -3.04441 D72 2.81452 -0.00007 0.00000 -0.05252 -0.05059 2.76394 D73 -0.33623 0.00116 0.00000 -0.05694 -0.05564 -0.39187 D74 -1.25936 -0.00158 0.00000 -0.03566 -0.03606 -1.29542 D75 -2.31009 0.00147 0.00000 -0.02711 -0.02768 -2.33777 D76 2.37124 -0.00102 0.00000 0.03788 0.03689 2.40813 D77 1.32051 0.00204 0.00000 0.04643 0.04527 1.36578 D78 -0.07487 0.00026 0.00000 -0.00720 -0.00704 -0.08191 D79 3.07416 -0.00074 0.00000 -0.00359 -0.00291 3.07125 Item Value Threshold Converged? Maximum Force 0.024539 0.000450 NO RMS Force 0.006881 0.000300 NO Maximum Displacement 0.186439 0.001800 NO RMS Displacement 0.040514 0.001200 NO Predicted change in Energy=-3.528391D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369319 -1.245759 2.130358 2 6 0 0.872628 -0.605406 2.619130 3 6 0 0.956955 0.856385 2.371816 4 6 0 -0.378801 1.515983 2.092363 5 6 0 -1.538218 0.819639 2.486495 6 6 0 -1.557205 -0.578008 2.324584 7 1 0 1.887013 1.446219 2.567543 8 1 0 1.565053 -1.120884 3.309473 9 1 0 0.363531 -0.587967 3.724844 10 1 0 -0.328258 -2.294571 1.805340 11 1 0 -0.328757 2.623308 2.110203 12 1 0 -2.480859 1.368754 2.628288 13 1 0 -2.522356 -1.093137 2.201909 14 1 0 0.822463 1.281746 3.494430 15 6 0 -1.708414 -0.626822 -0.496781 16 6 0 -0.400617 -0.140794 -0.034546 17 6 0 -0.532514 1.223741 0.302985 18 6 0 -1.932794 1.604201 -0.093199 19 8 0 -2.622362 0.459666 -0.502773 20 1 0 0.508740 -0.731907 -0.104535 21 1 0 0.328999 1.892477 0.346370 22 8 0 -2.545765 2.659850 -0.110090 23 8 0 -2.167749 -1.693989 -0.874080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480332 0.000000 3 C 2.497262 1.484961 0.000000 4 C 2.762020 2.518700 1.515720 0.000000 5 C 2.399798 2.803662 2.498077 1.408716 0.000000 6 C 1.376477 2.447773 2.894946 2.413993 1.407123 7 H 3.539621 2.289281 1.118580 2.316156 3.483013 8 H 2.268855 1.105325 2.271250 3.494709 3.751428 9 H 1.874072 1.217410 2.066153 2.764536 2.670489 10 H 1.098785 2.226580 3.449811 3.821683 3.409733 11 H 3.869332 3.482373 2.200798 1.108599 2.203999 12 H 3.397383 3.891434 3.485235 2.174291 1.100093 13 H 2.159625 3.455122 3.991880 3.378511 2.169846 14 H 3.109553 2.080868 1.208008 1.861100 2.608119 15 C 3.012991 4.046126 4.187236 3.614298 3.319812 16 C 2.430789 2.979767 2.937336 2.696132 2.927834 17 C 3.076419 3.268750 2.575564 1.819589 2.437714 18 C 3.938393 4.484360 3.871199 2.683162 2.725078 19 O 3.862390 4.805789 4.607837 3.589443 3.200105 20 H 2.455561 2.750776 2.975883 3.266052 3.648392 21 H 3.676791 3.420583 2.360137 1.921254 3.036052 22 O 5.001031 5.458566 4.656328 3.294687 3.338230 23 O 3.530143 4.757249 5.177260 4.722715 4.243595 6 7 8 9 10 6 C 0.000000 7 H 4.002395 0.000000 8 H 3.318616 2.691493 0.000000 9 H 2.376984 2.792535 1.378473 0.000000 10 H 2.174055 4.413830 2.687859 2.659993 0.000000 11 H 3.435618 2.550360 4.363912 3.660411 4.927320 12 H 2.176064 4.368981 4.799136 3.622395 4.327919 13 H 1.100874 5.101426 4.234900 3.301950 2.532741 14 H 3.238833 1.421069 2.521563 1.938952 4.119130 15 C 2.825836 5.158942 5.044527 4.702827 3.160061 16 C 2.663522 3.810870 4.000862 3.862240 2.833580 17 C 2.895367 3.321420 4.351554 3.974204 3.831098 18 C 3.278534 4.657837 5.589204 4.965498 4.623789 19 O 3.194570 5.543879 5.879269 5.280704 4.263347 20 H 3.192559 3.712664 3.594795 3.834833 2.605784 21 H 3.684344 2.749576 4.403198 4.191405 4.482405 22 O 4.169966 5.319036 6.548754 5.806810 5.756084 23 O 3.442330 6.176308 5.635989 5.364771 3.305105 11 12 13 14 15 11 H 0.000000 12 H 2.544378 0.000000 13 H 4.316509 2.498885 0.000000 14 H 2.245256 3.416095 4.300987 0.000000 15 C 4.388982 3.787486 2.857075 5.096836 0.000000 16 C 3.499339 3.700922 3.226525 3.996650 1.469768 17 C 2.294851 3.037121 3.596290 3.467657 2.333870 18 C 2.909725 2.786091 3.590367 4.535031 2.278309 19 O 4.095072 3.263434 3.120337 5.340437 1.419786 20 H 4.106572 4.562762 3.825926 4.135912 2.254034 21 H 2.019372 3.657422 4.526272 3.244500 3.347958 22 O 3.137860 3.028177 4.408037 5.122177 3.413634 23 O 5.561195 4.663155 3.154121 6.072911 1.221552 16 17 18 19 20 16 C 0.000000 17 C 1.411836 0.000000 18 C 2.322933 1.504160 0.000000 19 O 2.348604 2.366542 1.397575 0.000000 20 H 1.086850 2.252741 3.379145 3.373757 0.000000 21 H 2.193542 1.091465 2.322075 3.388882 2.668897 22 O 3.528593 2.507233 1.220824 2.236264 4.564432 23 O 2.497997 3.545789 3.397505 2.232212 2.946420 21 22 23 21 H 0.000000 22 O 3.010230 0.000000 23 O 4.537178 4.436495 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 -1.503883 1.364027 0.373746 2 6 0 -2.589702 0.648350 -0.333492 3 6 0 -2.269977 -0.752800 -0.707209 4 6 0 -1.115257 -1.353529 0.069420 5 6 0 -0.756145 -0.728585 1.279777 6 6 0 -0.800788 0.676664 1.337010 7 1 0 -2.940438 -1.369420 -1.356427 8 1 0 -3.622266 1.040897 -0.371735 9 1 0 -3.094602 0.450056 0.756390 10 1 0 -1.419342 2.451981 0.245152 11 1 0 -1.019041 -2.448746 -0.072830 12 1 0 -0.186434 -1.290962 2.034340 13 1 0 -0.153324 1.207643 2.051695 14 1 0 -2.976345 -1.357245 0.064136 15 6 0 1.419883 1.190903 -0.333179 16 6 0 0.291961 0.631632 -1.091615 17 6 0 0.296859 -0.769529 -0.918394 18 6 0 1.545436 -1.075505 -0.137412 19 8 0 2.151539 0.122837 0.249667 20 1 0 -0.315920 1.223672 -1.770741 21 1 0 -0.204405 -1.438634 -1.620055 22 8 0 2.087754 -2.112187 0.211289 23 8 0 1.863432 2.306974 -0.109935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3082628 0.8558923 0.6421322 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4988002526 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002316 0.002828 0.003215 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.109356531628 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0023 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 0.017826357 -0.008351124 -0.037528942 2 6 -0.054446340 0.008341507 0.062841175 3 6 -0.020066766 0.033162895 0.092513995 4 6 0.011800710 -0.012971652 -0.018782510 5 6 -0.009349856 -0.005397538 -0.000135435 6 6 -0.010835991 0.008776936 0.002829854 7 1 0.014351348 -0.006467153 -0.052105184 8 1 0.040433504 -0.018010930 -0.038866217 9 1 -0.001632847 0.008048923 0.002205511 10 1 -0.000921411 -0.000860548 0.000974452 11 1 -0.005175285 0.001262370 0.006465093 12 1 0.000270404 0.000272418 0.002581947 13 1 -0.000517724 -0.000965699 0.003152968 14 1 0.002735237 -0.009834999 0.007040597 15 6 0.001247129 0.000889372 -0.003943335 16 6 -0.000594000 -0.012458628 0.011761700 17 6 0.004668035 -0.004156649 -0.004795379 18 6 0.002999994 0.004022183 0.000064922 19 8 0.000126926 0.000524691 -0.002159916 20 1 0.001217424 0.001467253 -0.003241864 21 1 0.006741339 0.013143435 -0.031257560 22 8 -0.000588672 0.000433026 -0.000053180 23 8 -0.000289513 -0.000870090 0.000437310 ------------------------------------------------------------------- Cartesian Forces: Max 0.092513995 RMS 0.020210437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023310828 RMS 0.006067289 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 --- -0.03738 0.00211 0.00299 0.00718 0.01007 Eigenvalues --- 0.01109 0.01208 0.01307 0.01528 0.01927 Eigenvalues --- 0.02052 0.02426 0.02443 0.02918 0.03071 Eigenvalues --- 0.03130 0.03546 0.03775 0.04435 0.04659 Eigenvalues --- 0.05132 0.05650 0.06607 0.07530 0.08528 Eigenvalues --- 0.08862 0.09647 0.10337 0.10879 0.11091 Eigenvalues --- 0.11318 0.12662 0.13859 0.15339 0.17086 Eigenvalues --- 0.17875 0.19106 0.22777 0.24609 0.25883 Eigenvalues --- 0.29606 0.30210 0.30864 0.32760 0.34062 Eigenvalues --- 0.34395 0.35204 0.36072 0.36580 0.36845 Eigenvalues --- 0.37756 0.38890 0.41387 0.42677 0.46343 Eigenvalues --- 0.49745 0.52208 0.69466 0.76242 0.80965 Eigenvalues --- 1.18949 1.20002 1.45645 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D73 D72 1 -0.48248 0.21762 0.20619 -0.18867 -0.18801 D38 D77 D29 D76 D66 1 -0.18625 0.18611 0.18406 0.18078 -0.15685 RFO step: Lambda0=3.043643160D-03 Lambda=-6.31045853D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.03510191 RMS(Int)= 0.00207750 Iteration 2 RMS(Cart)= 0.00189688 RMS(Int)= 0.00097816 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00097815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79742 0.00512 0.00000 0.00961 0.00991 2.80734 R2 2.60116 0.01080 0.00000 0.00396 0.00310 2.60427 R3 2.07640 0.00050 0.00000 -0.00071 -0.00071 2.07569 R4 2.80617 0.00619 0.00000 0.01715 0.01803 2.82420 R5 2.08876 0.00945 0.00000 -0.00107 -0.00107 2.08769 R6 2.30057 0.00280 0.00000 -0.03187 -0.03187 2.26870 R7 2.86430 -0.00188 0.00000 -0.02668 -0.02641 2.83789 R8 2.11381 -0.00059 0.00000 -0.01147 -0.01147 2.10234 R9 2.28280 0.00278 0.00000 -0.01201 -0.01201 2.27080 R10 4.46001 0.00928 0.00000 0.06366 0.06408 4.52409 R11 2.66209 0.01075 0.00000 -0.01156 -0.01162 2.65047 R12 2.09495 0.00250 0.00000 -0.00031 -0.00044 2.09451 R13 3.43852 0.00431 0.00000 0.16129 0.16123 3.59975 R14 3.63064 0.00895 0.00000 0.09784 0.09791 3.72856 R15 2.65908 -0.00323 0.00000 0.00180 0.00076 2.65984 R16 2.07887 0.00024 0.00000 -0.00025 -0.00025 2.07862 R17 2.08035 0.00055 0.00000 -0.00006 -0.00006 2.08029 R18 3.81606 0.00727 0.00000 0.06489 0.06485 3.88091 R19 2.77746 0.00022 0.00000 0.01028 0.01028 2.78774 R20 2.68301 0.00230 0.00000 -0.00165 -0.00167 2.68134 R21 2.30840 0.00073 0.00000 -0.00098 -0.00098 2.30742 R22 2.66798 0.00727 0.00000 -0.01080 -0.01079 2.65719 R23 2.05385 0.00043 0.00000 0.00241 0.00241 2.05626 R24 2.84245 -0.00193 0.00000 -0.01045 -0.01043 2.83202 R25 2.06257 0.00030 0.00000 0.00054 0.00032 2.06289 R26 2.64103 0.00163 0.00000 0.00653 0.00651 2.64754 R27 2.30702 0.00067 0.00000 -0.00036 -0.00036 2.30667 A1 2.05735 -0.00152 0.00000 -0.00785 -0.00682 2.05053 A2 2.07056 0.00038 0.00000 0.00334 0.00278 2.07333 A3 2.13772 0.00068 0.00000 0.00460 0.00416 2.14188 A4 2.00257 -0.00037 0.00000 0.00102 -0.00020 2.00236 A5 2.12945 0.00253 0.00000 0.02128 0.01638 2.14583 A6 1.52602 0.00879 0.00000 0.05519 0.05555 1.58157 A7 2.12648 0.00270 0.00000 0.01097 0.00590 2.13238 A8 1.73241 -0.00134 0.00000 -0.00732 -0.00740 1.72501 A9 1.26756 0.01235 0.00000 0.08747 0.08715 1.35471 A10 1.99220 -0.00401 0.00000 -0.01968 -0.01993 1.97227 A11 2.13785 0.00563 0.00000 0.03817 0.03161 2.16946 A12 1.75741 -0.00179 0.00000 -0.00246 -0.00245 1.75496 A13 2.16514 -0.00733 0.00000 -0.04538 -0.04526 2.11988 A14 2.13594 0.00208 0.00000 0.00696 0.00439 2.14032 A15 1.49070 0.01059 0.00000 0.05181 0.05180 1.54250 A16 1.31221 0.00947 0.00000 0.07424 0.07496 1.38717 A17 1.71116 -0.00886 0.00000 -0.07534 -0.07571 1.63545 A18 2.23106 0.01131 0.00000 0.06680 0.06655 2.29761 A19 2.04724 0.00383 0.00000 0.02842 0.02899 2.07622 A20 1.97352 -0.00210 0.00000 0.00096 0.00015 1.97367 A21 1.75775 -0.00049 0.00000 -0.01384 -0.01359 1.74415 A22 2.12515 -0.00188 0.00000 -0.00028 -0.00177 2.12338 A23 1.69735 -0.00009 0.00000 -0.02268 -0.02249 1.67486 A24 2.28410 -0.00169 0.00000 -0.04491 -0.04454 2.23956 A25 1.75185 0.00088 0.00000 -0.01613 -0.01605 1.73580 A26 2.05997 -0.00261 0.00000 -0.00483 -0.00473 2.05524 A27 2.08812 0.00245 0.00000 0.01196 0.01191 2.10003 A28 2.09331 -0.00045 0.00000 -0.00433 -0.00442 2.08889 A29 2.07881 -0.00185 0.00000 -0.00469 -0.00535 2.07346 A30 2.11049 0.00073 0.00000 0.00336 0.00359 2.11408 A31 2.08223 0.00050 0.00000 -0.00160 -0.00140 2.08083 A32 1.89764 -0.00005 0.00000 -0.00043 -0.00046 1.89718 A33 2.37549 -0.00018 0.00000 -0.00399 -0.00397 2.37151 A34 2.00995 0.00023 0.00000 0.00444 0.00445 2.01440 A35 1.88774 -0.00223 0.00000 -0.00602 -0.00603 1.88171 A36 2.14645 0.00151 0.00000 0.00103 0.00106 2.14751 A37 2.23854 0.00025 0.00000 0.00389 0.00387 2.24241 A38 1.96323 -0.00312 0.00000 -0.00546 -0.00504 1.95819 A39 1.87239 0.00025 0.00000 -0.01277 -0.01313 1.85926 A40 1.84260 0.00208 0.00000 0.01275 0.01265 1.85525 A41 2.12696 0.00325 0.00000 0.02469 0.02487 2.15183 A42 2.20223 -0.00584 0.00000 -0.01973 -0.02049 2.18174 A43 1.90644 -0.00149 0.00000 -0.00456 -0.00457 1.90187 A44 2.33198 0.00108 0.00000 0.00735 0.00732 2.33930 A45 2.04469 0.00041 0.00000 -0.00264 -0.00268 2.04201 A46 1.88372 0.00192 0.00000 0.00069 0.00061 1.88434 A47 1.04251 -0.00309 0.00000 -0.02431 -0.02417 1.01835 A48 1.54595 -0.00388 0.00000 0.01427 0.01484 1.56079 A49 1.57016 0.00014 0.00000 0.03198 0.03219 1.60234 D1 -0.72538 -0.00770 0.00000 -0.02526 -0.02548 -0.75086 D2 2.18322 0.01522 0.00000 0.13043 0.13132 2.31454 D3 1.00277 -0.00515 0.00000 -0.00794 -0.00786 0.99491 D4 2.61138 -0.00526 0.00000 -0.02626 -0.02657 2.58481 D5 -0.76320 0.01766 0.00000 0.12943 0.13022 -0.63298 D6 -1.94366 -0.00271 0.00000 -0.00894 -0.00896 -1.95261 D7 0.41608 0.00820 0.00000 0.03305 0.03338 0.44946 D8 -2.89013 0.00394 0.00000 0.01240 0.01242 -2.87771 D9 -2.92869 0.00561 0.00000 0.03387 0.03429 -2.89440 D10 0.04829 0.00135 0.00000 0.01321 0.01333 0.06162 D11 0.33331 -0.00045 0.00000 0.01025 0.01021 0.34352 D12 -3.00229 0.02031 0.00000 0.15241 0.15413 -2.84816 D13 1.89951 0.00977 0.00000 0.06307 0.06264 1.96215 D14 -0.74916 0.00192 0.00000 0.00571 0.00590 -0.74326 D15 -2.57573 -0.02331 0.00000 -0.14667 -0.14680 -2.72253 D16 0.37185 -0.00255 0.00000 -0.00451 -0.00289 0.36897 D17 -1.00953 -0.01309 0.00000 -0.09385 -0.09437 -1.10390 D18 2.62498 -0.02094 0.00000 -0.15121 -0.15111 2.47387 D19 -1.26268 -0.00957 0.00000 -0.04805 -0.04829 -1.31097 D20 1.68491 0.01120 0.00000 0.09412 0.09563 1.78053 D21 0.30352 0.00066 0.00000 0.00478 0.00414 0.30766 D22 -2.34515 -0.00720 0.00000 -0.05259 -0.05259 -2.39774 D23 0.32852 0.00717 0.00000 0.00112 0.00072 0.32924 D24 2.94194 0.00624 0.00000 0.05138 0.05094 2.99288 D25 -1.48689 0.00631 0.00000 0.02650 0.02615 -1.46074 D26 -2.61930 -0.01402 0.00000 -0.14476 -0.14391 -2.76322 D27 -0.00588 -0.01494 0.00000 -0.09451 -0.09369 -0.09958 D28 1.84847 -0.01487 0.00000 -0.11939 -0.11848 1.72999 D29 -1.41107 0.00444 0.00000 -0.01913 -0.01860 -1.42967 D30 1.20236 0.00351 0.00000 0.03112 0.03162 1.23397 D31 3.05671 0.00359 0.00000 0.00625 0.00683 3.06354 D32 2.29585 0.00106 0.00000 0.00882 0.00802 2.30387 D33 0.71129 -0.00147 0.00000 -0.02068 -0.02145 0.68983 D34 -1.56807 -0.00785 0.00000 -0.06542 -0.06273 -1.63081 D35 3.13055 -0.01038 0.00000 -0.09493 -0.09221 3.03834 D36 -0.21628 -0.00295 0.00000 -0.03084 -0.03213 -0.24841 D37 -1.80084 -0.00547 0.00000 -0.06035 -0.06161 -1.86245 D38 -0.67042 -0.00662 0.00000 0.00718 0.00737 -0.66305 D39 2.77770 -0.00435 0.00000 -0.00199 -0.00180 2.77590 D40 3.04792 -0.00576 0.00000 -0.04923 -0.04910 2.99882 D41 0.21285 -0.00349 0.00000 -0.05840 -0.05827 0.15458 D42 1.18053 -0.00616 0.00000 -0.01391 -0.01390 1.16663 D43 -1.65453 -0.00389 0.00000 -0.02308 -0.02307 -1.67761 D44 1.24694 -0.00146 0.00000 0.00273 0.00225 1.24919 D45 -1.58813 0.00081 0.00000 -0.00644 -0.00692 -1.59505 D46 0.94752 0.00169 0.00000 0.01069 0.01110 0.95863 D47 2.96619 0.00266 0.00000 0.01538 0.01575 2.98194 D48 -1.14062 -0.00218 0.00000 -0.00903 -0.00965 -1.15028 D49 0.87804 -0.00121 0.00000 -0.00433 -0.00500 0.87303 D50 2.97406 -0.00042 0.00000 0.00275 0.00281 2.97687 D51 -1.29046 0.00056 0.00000 0.00745 0.00746 -1.28300 D52 0.29234 -0.00355 0.00000 -0.03435 -0.03446 0.25788 D53 -2.68733 0.00062 0.00000 -0.01451 -0.01439 -2.70172 D54 3.12647 -0.00530 0.00000 -0.02220 -0.02238 3.10409 D55 0.14679 -0.00114 0.00000 -0.00236 -0.00231 0.14448 D56 0.04920 -0.00131 0.00000 -0.01035 -0.01039 0.03881 D57 -2.94904 0.00197 0.00000 -0.00318 -0.00336 -2.95241 D58 -3.10984 -0.00115 0.00000 -0.00852 -0.00846 -3.11830 D59 0.17510 0.00213 0.00000 -0.00136 -0.00143 0.17367 D60 0.02244 -0.00002 0.00000 -0.00297 -0.00288 0.01957 D61 -3.10578 -0.00014 0.00000 -0.00429 -0.00429 -3.11007 D62 1.94187 0.00168 0.00000 0.00706 0.00686 1.94873 D63 -0.09467 0.00175 0.00000 0.01754 0.01766 -0.07701 D64 -2.77342 0.00452 0.00000 -0.00990 -0.01043 -2.78385 D65 -1.35294 -0.00171 0.00000 -0.00097 -0.00104 -1.35398 D66 2.89371 -0.00164 0.00000 0.00951 0.00976 2.90347 D67 0.21496 0.00113 0.00000 -0.01793 -0.01834 0.19663 D68 -1.98587 0.00054 0.00000 -0.01377 -0.01399 -1.99986 D69 1.14151 0.00152 0.00000 -0.00005 -0.00008 1.14143 D70 0.11139 -0.00188 0.00000 -0.01988 -0.01995 0.09144 D71 -3.04441 -0.00089 0.00000 -0.00616 -0.00604 -3.05045 D72 2.76394 -0.00148 0.00000 0.02523 0.02480 2.78874 D73 -0.39187 -0.00050 0.00000 0.03895 0.03872 -0.35315 D74 -1.29542 0.00119 0.00000 0.00564 0.00597 -1.28945 D75 -2.33777 0.00434 0.00000 0.03067 0.03068 -2.30709 D76 2.40813 0.00163 0.00000 -0.04031 -0.03984 2.36829 D77 1.36578 0.00477 0.00000 -0.01528 -0.01513 1.35065 D78 -0.08191 0.00110 0.00000 0.01450 0.01438 -0.06753 D79 3.07125 0.00029 0.00000 0.00324 0.00306 3.07431 Item Value Threshold Converged? Maximum Force 0.023311 0.000450 NO RMS Force 0.006067 0.000300 NO Maximum Displacement 0.177489 0.001800 NO RMS Displacement 0.035266 0.001200 NO Predicted change in Energy=-3.367088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390025 -1.218795 2.113138 2 6 0 0.849537 -0.593719 2.642016 3 6 0 0.946108 0.882131 2.427357 4 6 0 -0.384076 1.523856 2.155247 5 6 0 -1.554468 0.838748 2.513022 6 6 0 -1.578956 -0.556681 2.330525 7 1 0 1.889171 1.466892 2.507132 8 1 0 1.608302 -1.155698 3.215550 9 1 0 0.389558 -0.589070 3.750937 10 1 0 -0.344841 -2.251526 1.741754 11 1 0 -0.338305 2.631227 2.144821 12 1 0 -2.498109 1.386558 2.652163 13 1 0 -2.546240 -1.063710 2.192205 14 1 0 0.865531 1.274990 3.560116 15 6 0 -1.703229 -0.649720 -0.507109 16 6 0 -0.394013 -0.164806 -0.030607 17 6 0 -0.528898 1.199057 0.283828 18 6 0 -1.922456 1.585483 -0.109360 19 8 0 -2.612135 0.439676 -0.526882 20 1 0 0.515017 -0.760370 -0.085254 21 1 0 0.317196 1.885942 0.346904 22 8 0 -2.535147 2.640917 -0.134300 23 8 0 -2.158131 -1.718659 -0.883079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485578 0.000000 3 C 2.509557 1.494503 0.000000 4 C 2.742980 2.498573 1.501747 0.000000 5 C 2.397773 2.801400 2.502419 1.402566 0.000000 6 C 1.378118 2.448668 2.907835 2.405637 1.407525 7 H 3.544415 2.311959 1.112509 2.301026 3.500464 8 H 2.283112 1.104756 2.283090 3.503402 3.804534 9 H 1.920075 1.200545 2.055734 2.758476 2.711150 10 H 1.098409 2.232786 3.457804 3.798160 3.407029 11 H 3.850499 3.472527 2.188350 1.108366 2.197181 12 H 3.394470 3.889516 3.488211 2.175985 1.099961 13 H 2.163231 3.457531 4.004758 3.372212 2.169304 14 H 3.144698 2.082123 1.201653 1.896605 2.672659 15 C 2.985640 4.054224 4.239888 3.681403 3.370291 16 C 2.388839 2.978808 2.988912 2.762179 2.970492 17 C 3.035073 3.267289 2.621221 1.904908 2.480105 18 C 3.892534 4.472464 3.893366 2.738403 2.751348 19 O 3.828578 4.805517 4.645900 3.651507 3.243290 20 H 2.421194 2.752758 3.032633 3.323537 3.686595 21 H 3.641309 3.420474 2.394045 1.973067 3.048246 22 O 4.954785 5.443058 4.666321 3.334209 3.349306 23 O 3.514737 4.768422 5.230621 4.784620 4.293977 6 7 8 9 10 6 C 0.000000 7 H 4.019197 0.000000 8 H 3.361652 2.731066 0.000000 9 H 2.427688 2.832467 1.446736 0.000000 10 H 2.177657 4.404912 2.680985 2.709228 0.000000 11 H 3.425851 2.539408 4.390506 3.671471 4.899365 12 H 2.173584 4.390412 4.862416 3.667292 4.324472 13 H 1.100840 5.116248 4.279710 3.357654 2.541647 14 H 3.292784 1.481026 2.564893 1.933308 4.148223 15 C 2.841877 5.145001 5.008038 4.744934 3.077075 16 C 2.670693 3.783581 3.940643 3.885107 2.738263 17 C 2.893822 3.295735 4.325215 4.007718 3.750460 18 C 3.264949 4.624780 5.570938 4.997597 4.542921 19 O 3.197649 5.524688 5.862005 5.326182 4.186872 20 H 3.203467 3.683675 3.499551 3.842062 2.510152 21 H 3.673765 2.704310 4.375804 4.209318 4.416169 22 O 4.149011 5.284892 6.542473 5.837960 5.679174 23 O 3.465961 6.166191 5.594792 5.407476 3.234457 11 12 13 14 15 11 H 0.000000 12 H 2.543885 0.000000 13 H 4.304623 2.493529 0.000000 14 H 2.300361 3.485814 4.356705 0.000000 15 C 4.434000 3.841778 2.858033 5.181250 0.000000 16 C 3.543076 3.745825 3.221957 4.068507 1.475209 17 C 2.355998 3.085767 3.582134 3.561496 2.328650 18 C 2.946938 2.827888 3.564342 4.618910 2.280877 19 O 4.136568 3.319022 3.107723 5.430972 1.418903 20 H 4.147809 4.602356 3.827549 4.189781 2.260712 21 H 2.053688 3.672811 4.506090 3.316423 3.352765 22 O 3.165533 3.056004 4.374586 5.203756 3.414581 23 O 5.603699 4.717614 3.168116 6.151946 1.221032 16 17 18 19 20 16 C 0.000000 17 C 1.406125 0.000000 18 C 2.325049 1.498641 0.000000 19 O 2.351968 2.360888 1.401020 0.000000 20 H 1.088126 2.250630 3.383029 3.378495 0.000000 21 H 2.203157 1.091633 2.305318 3.381740 2.688654 22 O 3.530905 2.505759 1.220636 2.237299 4.568879 23 O 2.500656 3.539653 3.401697 2.234146 2.949672 21 22 23 21 H 0.000000 22 O 2.989549 0.000000 23 O 4.542384 4.439449 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 -1.432882 1.379974 0.374453 2 6 0 -2.565101 0.716643 -0.321978 3 6 0 -2.318601 -0.708374 -0.698943 4 6 0 -1.202219 -1.337798 0.083848 5 6 0 -0.798794 -0.744000 1.288774 6 6 0 -0.779162 0.661950 1.352360 7 1 0 -2.922339 -1.273451 -1.443165 8 1 0 -3.541300 1.207727 -0.484329 9 1 0 -3.121433 0.536447 0.726513 10 1 0 -1.277627 2.456999 0.224742 11 1 0 -1.115653 -2.429938 -0.084114 12 1 0 -0.252201 -1.331010 2.041482 13 1 0 -0.107636 1.158164 2.069767 14 1 0 -3.096625 -1.265918 0.027551 15 6 0 1.463806 1.168993 -0.317450 16 6 0 0.313787 0.653800 -1.084440 17 6 0 0.291364 -0.744592 -0.938888 18 6 0 1.515927 -1.105417 -0.153918 19 8 0 2.162674 0.070847 0.247302 20 1 0 -0.280151 1.274657 -1.752117 21 1 0 -0.228012 -1.410734 -1.630384 22 8 0 2.027144 -2.161415 0.182942 23 8 0 1.936959 2.269316 -0.080101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3026021 0.8499162 0.6387739 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 469.6600734896 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.006269 0.000882 0.013753 Ang= -1.73 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) = 0.757669304052E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0016 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 0.016090448 -0.004686898 -0.028017228 2 6 -0.046958308 0.006285406 0.060002922 3 6 -0.016672705 0.023199522 0.086311202 4 6 0.005601197 -0.003736541 -0.005754335 5 6 -0.003163060 -0.000468946 -0.003532710 6 6 -0.005678853 0.001115054 0.001331236 7 1 0.010404489 -0.007581520 -0.048144696 8 1 0.032299958 -0.013280784 -0.040425429 9 1 -0.002295092 0.005101980 0.001014511 10 1 -0.000932557 -0.001066625 0.002242027 11 1 -0.005359797 0.000427602 0.004499743 12 1 0.000589638 0.000794708 0.002168699 13 1 -0.000223535 -0.001183581 0.002977278 14 1 0.002960020 -0.008285852 0.002617496 15 6 0.000857901 0.001488451 -0.002486772 16 6 -0.001936466 -0.004490407 0.010069624 17 6 0.007134971 -0.006605662 -0.014906485 18 6 0.001475854 0.001679710 -0.000292762 19 8 0.000526502 0.000017872 -0.001881943 20 1 0.000625318 0.001657417 -0.003417236 21 1 0.005164278 0.009899091 -0.024926422 22 8 -0.000416848 0.000070449 0.000160748 23 8 -0.000093355 -0.000350447 0.000390533 ------------------------------------------------------------------- Cartesian Forces: Max 0.086311202 RMS 0.017880729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020211913 RMS 0.005094287 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 --- -0.04116 0.00195 0.00263 0.00621 0.01026 Eigenvalues --- 0.01107 0.01262 0.01306 0.01637 0.01905 Eigenvalues --- 0.02047 0.02372 0.02441 0.02871 0.03091 Eigenvalues --- 0.03103 0.03410 0.03561 0.04255 0.04577 Eigenvalues --- 0.04960 0.05641 0.06568 0.07404 0.08557 Eigenvalues --- 0.08787 0.09673 0.10309 0.10832 0.11077 Eigenvalues --- 0.11293 0.12670 0.13938 0.15462 0.17052 Eigenvalues --- 0.17773 0.19125 0.22769 0.24603 0.25860 Eigenvalues --- 0.29625 0.30200 0.30864 0.32774 0.34082 Eigenvalues --- 0.34412 0.35187 0.36054 0.36593 0.36833 Eigenvalues --- 0.37728 0.38895 0.41408 0.42620 0.46368 Eigenvalues --- 0.49596 0.52187 0.69324 0.76269 0.80967 Eigenvalues --- 1.18952 1.20005 1.45745 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D72 D73 1 -0.49631 0.21935 0.19772 -0.18637 -0.18488 D77 D38 D29 D76 R14 1 0.18391 -0.18294 0.18003 0.17930 -0.16609 RFO step: Lambda0=2.931709743D-04 Lambda=-5.47527024D-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)= 0.04304497 RMS(Int)= 0.00400070 Iteration 2 RMS(Cart)= 0.00378081 RMS(Int)= 0.00170856 Iteration 3 RMS(Cart)= 0.00002536 RMS(Int)= 0.00170823 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00170823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80734 -0.00045 0.00000 -0.00196 -0.00108 2.80625 R2 2.60427 0.00574 0.00000 0.01390 0.01255 2.61681 R3 2.07569 0.00021 0.00000 0.00049 0.00049 2.07618 R4 2.82420 0.00418 0.00000 0.01221 0.01372 2.83792 R5 2.08769 0.00795 0.00000 0.01615 0.01615 2.10383 R6 2.26870 0.00184 0.00000 -0.02483 -0.02483 2.24387 R7 2.83789 -0.00030 0.00000 -0.00654 -0.00586 2.83203 R8 2.10234 0.00138 0.00000 -0.00324 -0.00324 2.09909 R9 2.27080 -0.00044 0.00000 -0.03851 -0.03851 2.23228 R10 4.52409 0.01057 0.00000 0.13466 0.13433 4.65842 R11 2.65047 0.00517 0.00000 0.00692 0.00674 2.65721 R12 2.09451 0.00097 0.00000 -0.00190 -0.00207 2.09244 R13 3.59975 0.00999 0.00000 0.04678 0.04650 3.64625 R14 3.72856 0.00866 0.00000 0.07048 0.07068 3.79923 R15 2.65984 0.00353 0.00000 -0.00004 -0.00188 2.65796 R16 2.07862 0.00016 0.00000 -0.00017 -0.00017 2.07846 R17 2.08029 0.00037 0.00000 -0.00093 -0.00093 2.07936 R18 3.88091 0.00615 0.00000 0.04202 0.04277 3.92368 R19 2.78774 -0.00037 0.00000 0.00009 0.00014 2.78788 R20 2.68134 0.00015 0.00000 -0.00244 -0.00251 2.67883 R21 2.30742 0.00022 0.00000 0.00031 0.00031 2.30773 R22 2.65719 0.00045 0.00000 0.00298 0.00308 2.66027 R23 2.05626 -0.00021 0.00000 0.00009 0.00009 2.05635 R24 2.83202 -0.00062 0.00000 -0.00140 -0.00141 2.83061 R25 2.06289 -0.00156 0.00000 -0.00582 -0.00608 2.05681 R26 2.64754 0.00039 0.00000 0.00113 0.00105 2.64859 R27 2.30667 0.00027 0.00000 -0.00002 -0.00002 2.30665 A1 2.05053 -0.00208 0.00000 -0.01619 -0.01472 2.03580 A2 2.07333 0.00049 0.00000 0.00616 0.00514 2.07847 A3 2.14188 0.00127 0.00000 0.00550 0.00480 2.14668 A4 2.00236 0.00146 0.00000 -0.00473 -0.00745 1.99491 A5 2.14583 -0.00005 0.00000 0.02626 0.01718 2.16300 A6 1.58157 0.00578 0.00000 0.04687 0.04705 1.62862 A7 2.13238 -0.00006 0.00000 -0.00712 -0.01529 2.11709 A8 1.72501 -0.00013 0.00000 0.03182 0.03233 1.75734 A9 1.35471 0.01099 0.00000 0.10420 0.10409 1.45879 A10 1.97227 -0.00157 0.00000 -0.00879 -0.01049 1.96178 A11 2.16946 0.00258 0.00000 0.02751 0.01582 2.18528 A12 1.75496 -0.00158 0.00000 -0.00297 -0.00343 1.75152 A13 2.11988 -0.00472 0.00000 -0.04327 -0.04350 2.07638 A14 2.14032 -0.00018 0.00000 -0.00887 -0.01685 2.12347 A15 1.54250 0.00822 0.00000 0.08561 0.08562 1.62812 A16 1.38717 0.00886 0.00000 0.10204 0.10402 1.49119 A17 1.63545 -0.00865 0.00000 -0.10485 -0.10473 1.53072 A18 2.29761 0.00852 0.00000 0.07004 0.06979 2.36740 A19 2.07622 -0.00025 0.00000 -0.01001 -0.00959 2.06664 A20 1.97367 0.00062 0.00000 0.00322 0.00246 1.97612 A21 1.74415 -0.00034 0.00000 0.01682 0.01703 1.76118 A22 2.12338 -0.00047 0.00000 -0.00829 -0.00865 2.11473 A23 1.67486 0.00165 0.00000 0.01887 0.01911 1.69397 A24 2.23956 -0.00045 0.00000 0.00491 0.00491 2.24447 A25 1.73580 -0.00121 0.00000 -0.00543 -0.00542 1.73037 A26 2.05524 -0.00035 0.00000 -0.00412 -0.00487 2.05037 A27 2.10003 0.00037 0.00000 0.00321 0.00352 2.10355 A28 2.08889 -0.00021 0.00000 -0.00084 -0.00043 2.08846 A29 2.07346 -0.00174 0.00000 -0.01260 -0.01461 2.05885 A30 2.11408 0.00041 0.00000 0.00044 0.00123 2.11531 A31 2.08083 0.00080 0.00000 0.00690 0.00751 2.08834 A32 1.89718 0.00015 0.00000 0.00205 0.00215 1.89933 A33 2.37151 -0.00022 0.00000 -0.00296 -0.00301 2.36850 A34 2.01440 0.00007 0.00000 0.00087 0.00082 2.01522 A35 1.88171 -0.00047 0.00000 -0.00181 -0.00199 1.87972 A36 2.14751 0.00050 0.00000 -0.00243 -0.00307 2.14444 A37 2.24241 -0.00044 0.00000 -0.00356 -0.00411 2.23830 A38 1.95819 -0.00123 0.00000 -0.00462 -0.00502 1.95316 A39 1.85926 0.00079 0.00000 0.00949 0.00990 1.86916 A40 1.85525 0.00075 0.00000 0.00075 0.00078 1.85603 A41 2.15183 0.00185 0.00000 0.02269 0.02243 2.17426 A42 2.18174 -0.00277 0.00000 -0.03560 -0.03571 2.14603 A43 1.90187 -0.00053 0.00000 0.00036 0.00036 1.90223 A44 2.33930 0.00055 0.00000 0.00125 0.00124 2.34054 A45 2.04201 -0.00002 0.00000 -0.00161 -0.00161 2.04040 A46 1.88434 0.00022 0.00000 -0.00036 -0.00039 1.88394 A47 1.01835 -0.00202 0.00000 -0.02748 -0.02724 0.99111 A48 1.56079 -0.00086 0.00000 -0.02751 -0.02692 1.53387 A49 1.60234 0.00151 0.00000 -0.00175 -0.00228 1.60007 D1 -0.75086 -0.00533 0.00000 -0.05367 -0.05418 -0.80504 D2 2.31454 0.01443 0.00000 0.15543 0.15792 2.47246 D3 0.99491 -0.00263 0.00000 0.00306 0.00290 0.99780 D4 2.58481 -0.00368 0.00000 -0.02939 -0.03013 2.55467 D5 -0.63298 0.01609 0.00000 0.17971 0.18197 -0.45101 D6 -1.95261 -0.00098 0.00000 0.02733 0.02694 -1.92567 D7 0.44946 0.00662 0.00000 0.08207 0.08272 0.53218 D8 -2.87771 0.00337 0.00000 0.05019 0.05038 -2.82732 D9 -2.89440 0.00478 0.00000 0.05671 0.05756 -2.83684 D10 0.06162 0.00154 0.00000 0.02483 0.02523 0.08685 D11 0.34352 -0.00062 0.00000 -0.02458 -0.02501 0.31851 D12 -2.84816 0.01749 0.00000 0.19244 0.19383 -2.65433 D13 1.96215 0.00746 0.00000 0.06699 0.06591 2.02806 D14 -0.74326 0.00068 0.00000 0.00062 0.00087 -0.74239 D15 -2.72253 -0.02021 0.00000 -0.23350 -0.23251 -2.95504 D16 0.36897 -0.00210 0.00000 -0.01649 -0.01366 0.35531 D17 -1.10390 -0.01213 0.00000 -0.14194 -0.14158 -1.24548 D18 2.47387 -0.01891 0.00000 -0.20831 -0.20662 2.26726 D19 -1.31097 -0.00730 0.00000 -0.09117 -0.09164 -1.40260 D20 1.78053 0.01081 0.00000 0.12584 0.12721 1.90775 D21 0.30766 0.00078 0.00000 0.00039 -0.00071 0.30695 D22 -2.39774 -0.00600 0.00000 -0.06597 -0.06575 -2.46349 D23 0.32924 0.00538 0.00000 0.07637 0.07604 0.40528 D24 2.99288 0.00506 0.00000 0.04386 0.04316 3.03604 D25 -1.46074 0.00371 0.00000 0.04690 0.04615 -1.41458 D26 -2.76322 -0.01248 0.00000 -0.13770 -0.13504 -2.89826 D27 -0.09958 -0.01280 0.00000 -0.17020 -0.16792 -0.26749 D28 1.72999 -0.01415 0.00000 -0.16717 -0.16493 1.56507 D29 -1.42967 0.00367 0.00000 0.04352 0.04399 -1.38568 D30 1.23397 0.00335 0.00000 0.01102 0.01111 1.24508 D31 3.06354 0.00200 0.00000 0.01405 0.01410 3.07764 D32 2.30387 0.00077 0.00000 0.01245 0.01156 2.31543 D33 0.68983 -0.00161 0.00000 -0.00349 -0.00443 0.68540 D34 -1.63081 -0.00697 0.00000 -0.07681 -0.07514 -1.70595 D35 3.03834 -0.00936 0.00000 -0.09275 -0.09113 2.94721 D36 -0.24841 -0.00369 0.00000 -0.04074 -0.04221 -0.29062 D37 -1.86245 -0.00607 0.00000 -0.05667 -0.05820 -1.92064 D38 -0.66305 -0.00354 0.00000 -0.05366 -0.05377 -0.71682 D39 2.77590 -0.00277 0.00000 -0.04700 -0.04714 2.72876 D40 2.99882 -0.00349 0.00000 -0.02143 -0.02125 2.97757 D41 0.15458 -0.00273 0.00000 -0.01477 -0.01462 0.13996 D42 1.16663 -0.00300 0.00000 -0.02519 -0.02494 1.14169 D43 -1.67761 -0.00224 0.00000 -0.01854 -0.01831 -1.69592 D44 1.24919 -0.00155 0.00000 -0.00463 -0.00452 1.24468 D45 -1.59505 -0.00079 0.00000 0.00202 0.00212 -1.59293 D46 0.95863 -0.00026 0.00000 -0.00292 -0.00238 0.95625 D47 2.98194 0.00046 0.00000 0.00121 0.00179 2.98373 D48 -1.15028 -0.00036 0.00000 -0.00133 -0.00188 -1.15216 D49 0.87303 0.00035 0.00000 0.00280 0.00229 0.87533 D50 2.97687 -0.00004 0.00000 0.00350 0.00328 2.98015 D51 -1.28300 0.00068 0.00000 0.00763 0.00745 -1.27555 D52 0.25788 -0.00322 0.00000 -0.03150 -0.03167 0.22621 D53 -2.70172 0.00000 0.00000 0.00041 0.00077 -2.70095 D54 3.10409 -0.00388 0.00000 -0.03739 -0.03754 3.06655 D55 0.14448 -0.00066 0.00000 -0.00548 -0.00509 0.13939 D56 0.03881 -0.00079 0.00000 -0.00907 -0.00898 0.02983 D57 -2.95241 0.00185 0.00000 0.04163 0.04183 -2.91058 D58 -3.11830 -0.00090 0.00000 -0.01261 -0.01266 -3.13096 D59 0.17367 0.00173 0.00000 0.03809 0.03815 0.21182 D60 0.01957 0.00001 0.00000 0.00289 0.00280 0.02237 D61 -3.11007 0.00010 0.00000 0.00567 0.00569 -3.10438 D62 1.94873 0.00188 0.00000 0.02044 0.02068 1.96941 D63 -0.07701 0.00114 0.00000 0.01102 0.01098 -0.06603 D64 -2.78385 0.00232 0.00000 0.04785 0.04825 -2.73560 D65 -1.35398 -0.00084 0.00000 -0.03374 -0.03358 -1.38756 D66 2.90347 -0.00158 0.00000 -0.04316 -0.04328 2.86019 D67 0.19663 -0.00040 0.00000 -0.00633 -0.00601 0.19062 D68 -1.99986 -0.00054 0.00000 -0.00933 -0.00912 -2.00899 D69 1.14143 0.00022 0.00000 -0.00359 -0.00358 1.13785 D70 0.09144 -0.00119 0.00000 -0.00949 -0.00951 0.08193 D71 -3.05045 -0.00043 0.00000 -0.00376 -0.00397 -3.05442 D72 2.78874 -0.00090 0.00000 -0.02828 -0.02772 2.76102 D73 -0.35315 -0.00014 0.00000 -0.02255 -0.02217 -0.37532 D74 -1.28945 0.00038 0.00000 -0.01807 -0.01826 -1.30771 D75 -2.30709 0.00248 0.00000 0.01057 0.01029 -2.29681 D76 2.36829 0.00060 0.00000 0.01266 0.01244 2.38073 D77 1.35065 0.00270 0.00000 0.04130 0.04099 1.39164 D78 -0.06753 0.00073 0.00000 0.00390 0.00398 -0.06355 D79 3.07431 0.00011 0.00000 -0.00072 -0.00049 3.07382 Item Value Threshold Converged? Maximum Force 0.020212 0.000450 NO RMS Force 0.005094 0.000300 NO Maximum Displacement 0.253319 0.001800 NO RMS Displacement 0.044589 0.001200 NO Predicted change in Energy=-3.883976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414951 -1.182984 2.097447 2 6 0 0.817315 -0.586071 2.672301 3 6 0 0.923529 0.901561 2.496354 4 6 0 -0.397083 1.534834 2.178724 5 6 0 -1.571031 0.860052 2.557843 6 6 0 -1.606567 -0.533924 2.373724 7 1 0 1.874132 1.472852 2.434369 8 1 0 1.663991 -1.182004 3.081499 9 1 0 0.410244 -0.647595 3.786051 10 1 0 -0.369497 -2.194163 1.670223 11 1 0 -0.355477 2.640978 2.151041 12 1 0 -2.509682 1.413324 2.707989 13 1 0 -2.574577 -1.042123 2.249379 14 1 0 0.896703 1.251235 3.624368 15 6 0 -1.680944 -0.669090 -0.516545 16 6 0 -0.384173 -0.184819 -0.006317 17 6 0 -0.523675 1.185302 0.285362 18 6 0 -1.907404 1.568349 -0.141556 19 8 0 -2.587443 0.419531 -0.568373 20 1 0 0.530791 -0.770585 -0.068256 21 1 0 0.300603 1.894816 0.327881 22 8 0 -2.519530 2.623204 -0.191648 23 8 0 -2.123882 -1.739957 -0.901737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485005 0.000000 3 C 2.509180 1.501762 0.000000 4 C 2.719092 2.493316 1.498647 0.000000 5 C 2.392171 2.794382 2.495663 1.406134 0.000000 6 C 1.384758 2.442759 2.911536 2.404296 1.406532 7 H 3.522341 2.326509 1.110793 2.286398 3.501417 8 H 2.300078 1.113301 2.287339 3.527639 3.861292 9 H 1.954219 1.187405 2.080064 2.828123 2.776139 10 H 1.098667 2.235764 3.455130 3.763609 3.399968 11 H 3.824800 3.472895 2.186474 1.107272 2.194255 12 H 3.391382 3.881722 3.477590 2.181275 1.099873 13 H 2.169542 3.448446 4.009446 3.374490 2.172677 14 H 3.158693 2.070852 1.181273 1.960662 2.716654 15 C 2.949539 4.051780 4.281096 3.710802 3.435435 16 C 2.328756 2.963034 3.025504 2.780608 3.012524 17 C 2.984000 3.260905 2.657705 1.929513 2.523274 18 C 3.848427 4.470281 3.926495 2.768735 2.810976 19 O 3.793992 4.806827 4.685279 3.686207 3.316682 20 H 2.398910 2.761665 3.086672 3.350348 3.738051 21 H 3.621635 3.452260 2.465131 2.010467 3.089738 22 O 4.914903 5.443912 4.695110 3.362735 3.401184 23 O 3.496537 4.770308 5.273648 4.816153 4.362841 6 7 8 9 10 6 C 0.000000 7 H 4.018221 0.000000 8 H 3.408445 2.740656 0.000000 9 H 2.464775 2.909693 1.534232 0.000000 10 H 2.186698 4.366325 2.674181 2.734337 0.000000 11 H 3.419769 2.532973 4.422578 3.751573 4.859010 12 H 2.172355 4.392749 4.928974 3.733039 4.321031 13 H 1.100351 5.113740 4.321742 3.380263 2.554407 14 H 3.319226 1.555822 2.608465 1.966810 4.158451 15 C 2.894384 5.092580 4.939391 4.783917 2.971144 16 C 2.698281 3.715476 3.837182 3.902220 2.616958 17 C 2.913701 3.232707 4.267131 4.060363 3.655462 18 C 3.291914 4.576519 5.541425 5.070306 4.450191 19 O 3.244555 5.480109 5.827621 5.393135 4.094142 20 H 3.253855 3.619490 3.372590 3.858153 2.420620 21 H 3.704262 2.662957 4.348340 4.293579 4.355533 22 O 4.169184 5.246288 6.534136 5.924845 5.594303 23 O 3.528566 6.118486 5.524985 5.439707 3.146291 11 12 13 14 15 11 H 0.000000 12 H 2.541245 0.000000 13 H 4.301083 2.498751 0.000000 14 H 2.381183 3.531215 4.381766 0.000000 15 C 4.453024 3.926942 2.930541 5.242048 0.000000 16 C 3.555299 3.799909 3.258988 4.109108 1.475284 17 C 2.372350 3.140914 3.609015 3.629157 2.328324 18 C 2.969009 2.916621 3.602257 4.705928 2.279920 19 O 4.160735 3.424649 3.174323 5.514533 1.417576 20 H 4.165275 4.660630 3.884389 4.225768 2.258990 21 H 2.076322 3.714089 4.537007 3.411211 3.348611 22 O 3.189299 3.141942 4.404119 5.302350 3.412914 23 O 5.624883 4.808549 3.258777 6.209411 1.221198 16 17 18 19 20 16 C 0.000000 17 C 1.407753 0.000000 18 C 2.326396 1.497895 0.000000 19 O 2.352774 2.361018 1.401574 0.000000 20 H 1.088172 2.249987 3.379465 3.374890 0.000000 21 H 2.214834 1.088417 2.280843 3.364602 2.704492 22 O 3.532575 2.505701 1.220625 2.236673 4.564810 23 O 2.499364 3.539352 3.401416 2.233699 2.946467 21 22 23 21 H 0.000000 22 O 2.958650 0.000000 23 O 4.538906 4.438236 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 -1.378362 1.370699 0.365279 2 6 0 -2.544217 0.759189 -0.321801 3 6 0 -2.356004 -0.683877 -0.692511 4 6 0 -1.239737 -1.328925 0.071559 5 6 0 -0.860982 -0.767885 1.304033 6 6 0 -0.804529 0.634974 1.388499 7 1 0 -2.852043 -1.196257 -1.544140 8 1 0 -3.435273 1.332616 -0.663324 9 1 0 -3.166309 0.648961 0.683576 10 1 0 -1.152276 2.431749 0.191704 11 1 0 -1.157157 -2.417762 -0.111927 12 1 0 -0.352984 -1.379771 2.063805 13 1 0 -0.147266 1.109549 2.132513 14 1 0 -3.192680 -1.185159 -0.026107 15 6 0 1.487639 1.159870 -0.299075 16 6 0 0.323425 0.671664 -1.062438 17 6 0 0.289619 -0.730462 -0.941325 18 6 0 1.510714 -1.115935 -0.164132 19 8 0 2.175393 0.047321 0.247506 20 1 0 -0.241310 1.302553 -1.745938 21 1 0 -0.198871 -1.399796 -1.647031 22 8 0 2.011991 -2.181540 0.157012 23 8 0 1.978962 2.251399 -0.057226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2982294 0.8412776 0.6351933 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 468.7474852851 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.005697 0.003507 0.007212 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) = 0.375931524868E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0008 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 0.014525765 -0.003548224 -0.026424221 2 6 -0.029724789 -0.000805633 0.055531774 3 6 -0.012867275 0.017533683 0.072362565 4 6 0.004011374 -0.002275905 -0.004396839 5 6 -0.004386369 -0.005698928 -0.006972295 6 6 -0.004708395 0.006402376 -0.000588695 7 1 0.004749704 -0.009886869 -0.040766139 8 1 0.017528279 -0.004421270 -0.040380816 9 1 -0.000071138 0.004564099 -0.001302353 10 1 -0.001389594 -0.001812225 0.004181513 11 1 -0.004904950 0.000690735 0.003850363 12 1 0.000812604 0.000907928 0.002114734 13 1 -0.000033736 -0.001130843 0.003619933 14 1 0.002030771 -0.004147305 0.000955965 15 6 -0.000165500 0.000663758 -0.002872155 16 6 -0.000689351 -0.005946075 0.013310558 17 6 0.005545540 -0.001736765 -0.006049342 18 6 0.000684568 0.001142183 0.000654347 19 8 0.000447420 -0.000228846 -0.001686585 20 1 0.001143728 0.001713428 -0.004113041 21 1 0.007666751 0.008343058 -0.022055140 22 8 -0.000276678 -0.000127721 0.000249619 23 8 0.000071270 -0.000194640 0.000776248 ------------------------------------------------------------------- Cartesian Forces: Max 0.072362565 RMS 0.015038362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016519769 RMS 0.004212493 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 --- -0.04131 0.00219 0.00272 0.00671 0.00816 Eigenvalues --- 0.01109 0.01241 0.01308 0.01662 0.01914 Eigenvalues --- 0.02080 0.02287 0.02427 0.02648 0.02961 Eigenvalues --- 0.03020 0.03131 0.03366 0.03962 0.04493 Eigenvalues --- 0.04786 0.05493 0.06457 0.07266 0.08506 Eigenvalues --- 0.08675 0.09500 0.10146 0.10745 0.10972 Eigenvalues --- 0.11227 0.12659 0.13815 0.15366 0.16939 Eigenvalues --- 0.17615 0.19047 0.22682 0.24539 0.25819 Eigenvalues --- 0.29608 0.30129 0.30826 0.32735 0.34058 Eigenvalues --- 0.34392 0.35164 0.36010 0.36585 0.36811 Eigenvalues --- 0.37674 0.38878 0.41404 0.42309 0.46322 Eigenvalues --- 0.49339 0.52142 0.68804 0.76256 0.80926 Eigenvalues --- 1.18940 1.19998 1.45106 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D72 D73 1 -0.49744 0.22602 0.19606 -0.18252 -0.18210 D77 D38 D76 D29 R14 1 0.18186 -0.18117 0.17764 0.17729 -0.16423 RFO step: Lambda0=1.010687620D-06 Lambda=-4.45297345D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.04580384 RMS(Int)= 0.00524649 Iteration 2 RMS(Cart)= 0.00455539 RMS(Int)= 0.00177136 Iteration 3 RMS(Cart)= 0.00004375 RMS(Int)= 0.00177046 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00177046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80625 -0.00010 0.00000 0.00377 0.00445 2.81070 R2 2.61681 0.00576 0.00000 0.01711 0.01659 2.63341 R3 2.07618 -0.00002 0.00000 -0.00192 -0.00192 2.07426 R4 2.83792 0.00136 0.00000 0.01000 0.01202 2.84994 R5 2.10383 0.00085 0.00000 -0.00350 -0.00350 2.10033 R6 2.24387 -0.00143 0.00000 -0.04081 -0.04081 2.20306 R7 2.83203 -0.00008 0.00000 -0.00322 -0.00236 2.82967 R8 2.09909 0.00125 0.00000 -0.00198 -0.00198 2.09711 R9 2.23228 -0.00036 0.00000 -0.03266 -0.03266 2.19962 R10 4.65842 0.00658 0.00000 0.10806 0.10829 4.76671 R11 2.65721 0.00435 0.00000 0.00574 0.00442 2.66163 R12 2.09244 0.00168 0.00000 0.00374 0.00358 2.09602 R13 3.64625 0.00106 0.00000 0.05978 0.05942 3.70567 R14 3.79923 0.00681 0.00000 0.09269 0.09254 3.89177 R15 2.65796 -0.00096 0.00000 -0.00895 -0.01080 2.64716 R16 2.07846 0.00005 0.00000 0.00031 0.00031 2.07877 R17 2.07936 0.00014 0.00000 -0.00093 -0.00093 2.07843 R18 3.92368 0.00573 0.00000 0.05713 0.05755 3.98123 R19 2.78788 0.00054 0.00000 0.00561 0.00569 2.79357 R20 2.67883 0.00069 0.00000 -0.00340 -0.00347 2.67536 R21 2.30773 -0.00010 0.00000 -0.00027 -0.00027 2.30746 R22 2.66027 0.00149 0.00000 0.00462 0.00474 2.66501 R23 2.05635 0.00027 0.00000 0.00213 0.00213 2.05848 R24 2.83061 -0.00074 0.00000 -0.00232 -0.00233 2.82828 R25 2.05681 0.00025 0.00000 0.00155 0.00116 2.05798 R26 2.64859 0.00105 0.00000 0.00344 0.00332 2.65191 R27 2.30665 0.00002 0.00000 -0.00024 -0.00024 2.30641 A1 2.03580 -0.00221 0.00000 -0.02133 -0.02035 2.01545 A2 2.07847 0.00069 0.00000 0.00582 0.00509 2.08356 A3 2.14668 0.00112 0.00000 0.00756 0.00641 2.15309 A4 1.99491 0.00150 0.00000 0.01011 0.00773 2.00264 A5 2.16300 -0.00232 0.00000 -0.03731 -0.04609 2.11692 A6 1.62862 0.00523 0.00000 0.06723 0.06785 1.69647 A7 2.11709 -0.00114 0.00000 0.00007 -0.01088 2.10621 A8 1.75734 -0.00111 0.00000 -0.01189 -0.01229 1.74505 A9 1.45879 0.00932 0.00000 0.13095 0.13332 1.59211 A10 1.96178 -0.00174 0.00000 -0.02083 -0.02168 1.94009 A11 2.18528 0.00014 0.00000 -0.00653 -0.01762 2.16766 A12 1.75152 0.00080 0.00000 0.02524 0.02531 1.77684 A13 2.07638 -0.00472 0.00000 -0.04535 -0.04589 2.03049 A14 2.12347 -0.00079 0.00000 -0.00452 -0.01298 2.11050 A15 1.62812 0.00547 0.00000 0.06217 0.06208 1.69020 A16 1.49119 0.00749 0.00000 0.09640 0.09797 1.58916 A17 1.53072 -0.00723 0.00000 -0.10111 -0.10298 1.42775 A18 2.36740 0.00566 0.00000 0.04422 0.04337 2.41077 A19 2.06664 0.00034 0.00000 0.00364 0.00490 2.07153 A20 1.97612 0.00080 0.00000 0.00700 0.00621 1.98233 A21 1.76118 -0.00144 0.00000 -0.00119 -0.00093 1.76026 A22 2.11473 -0.00038 0.00000 -0.00647 -0.00685 2.10789 A23 1.69397 -0.00037 0.00000 0.00503 0.00435 1.69832 A24 2.24447 -0.00131 0.00000 -0.00973 -0.01057 2.23390 A25 1.73037 0.00032 0.00000 -0.01226 -0.01207 1.71830 A26 2.05037 -0.00023 0.00000 0.00162 0.00044 2.05081 A27 2.10355 0.00033 0.00000 0.00259 0.00311 2.10666 A28 2.08846 -0.00018 0.00000 -0.00042 0.00008 2.08853 A29 2.05885 -0.00092 0.00000 -0.00827 -0.00859 2.05026 A30 2.11531 0.00004 0.00000 -0.00254 -0.00240 2.11291 A31 2.08834 0.00047 0.00000 0.00882 0.00900 2.09734 A32 1.89933 0.00003 0.00000 0.00161 0.00175 1.90108 A33 2.36850 -0.00034 0.00000 -0.00475 -0.00482 2.36368 A34 2.01522 0.00031 0.00000 0.00313 0.00306 2.01828 A35 1.87972 -0.00105 0.00000 -0.00361 -0.00387 1.87585 A36 2.14444 0.00089 0.00000 -0.00410 -0.00490 2.13954 A37 2.23830 -0.00040 0.00000 -0.00432 -0.00505 2.23326 A38 1.95316 -0.00308 0.00000 -0.01016 -0.01034 1.94282 A39 1.86916 -0.00067 0.00000 0.00503 0.00528 1.87444 A40 1.85603 0.00151 0.00000 0.00268 0.00273 1.85875 A41 2.17426 0.00113 0.00000 0.01118 0.01119 2.18545 A42 2.14603 -0.00259 0.00000 -0.02363 -0.02386 2.12217 A43 1.90223 -0.00104 0.00000 -0.00032 -0.00033 1.90190 A44 2.34054 0.00074 0.00000 0.00271 0.00270 2.34324 A45 2.04040 0.00030 0.00000 -0.00243 -0.00245 2.03795 A46 1.88394 0.00070 0.00000 0.00091 0.00085 1.88479 A47 0.99111 -0.00097 0.00000 -0.02035 -0.02017 0.97094 A48 1.53387 -0.00429 0.00000 -0.02835 -0.02776 1.50611 A49 1.60007 -0.00152 0.00000 -0.00936 -0.00957 1.59050 D1 -0.80504 -0.00347 0.00000 -0.03491 -0.03487 -0.83991 D2 2.47246 0.01279 0.00000 0.18882 0.18466 2.65712 D3 0.99780 -0.00196 0.00000 -0.01432 -0.01358 0.98422 D4 2.55467 -0.00169 0.00000 0.00259 0.00329 2.55796 D5 -0.45101 0.01457 0.00000 0.22632 0.22281 -0.22820 D6 -1.92567 -0.00018 0.00000 0.02318 0.02457 -1.90109 D7 0.53218 0.00487 0.00000 0.06150 0.06147 0.59365 D8 -2.82732 0.00282 0.00000 0.05224 0.05250 -2.77482 D9 -2.83684 0.00293 0.00000 0.02196 0.02124 -2.81560 D10 0.08685 0.00088 0.00000 0.01270 0.01227 0.09912 D11 0.31851 -0.00062 0.00000 -0.01590 -0.01534 0.30316 D12 -2.65433 0.01527 0.00000 0.19535 0.19436 -2.45997 D13 2.02806 0.00537 0.00000 0.05911 0.05889 2.08695 D14 -0.74239 0.00020 0.00000 -0.00295 -0.00219 -0.74457 D15 -2.95504 -0.01652 0.00000 -0.23637 -0.23645 3.09170 D16 0.35531 -0.00063 0.00000 -0.02512 -0.02675 0.32856 D17 -1.24548 -0.01052 0.00000 -0.16136 -0.16222 -1.40770 D18 2.26726 -0.01569 0.00000 -0.22343 -0.22330 2.04396 D19 -1.40260 -0.00636 0.00000 -0.08854 -0.08814 -1.49074 D20 1.90775 0.00953 0.00000 0.12271 0.12157 2.02931 D21 0.30695 -0.00037 0.00000 -0.01353 -0.01390 0.29305 D22 -2.46349 -0.00554 0.00000 -0.07560 -0.07498 -2.53848 D23 0.40528 0.00362 0.00000 0.04416 0.04371 0.44899 D24 3.03604 0.00493 0.00000 0.04996 0.04966 3.08570 D25 -1.41458 0.00483 0.00000 0.03769 0.03745 -1.37713 D26 -2.89826 -0.01152 0.00000 -0.15871 -0.15859 -3.05685 D27 -0.26749 -0.01021 0.00000 -0.15290 -0.15264 -0.42014 D28 1.56507 -0.01031 0.00000 -0.16518 -0.16485 1.40022 D29 -1.38568 0.00063 0.00000 -0.00732 -0.00680 -1.39248 D30 1.24508 0.00194 0.00000 -0.00151 -0.00086 1.24422 D31 3.07764 0.00184 0.00000 -0.01379 -0.01306 3.06458 D32 2.31543 0.00071 0.00000 -0.00005 -0.00038 2.31505 D33 0.68540 -0.00038 0.00000 -0.00905 -0.00942 0.67598 D34 -1.70595 -0.00599 0.00000 -0.09565 -0.09419 -1.80014 D35 2.94721 -0.00707 0.00000 -0.10464 -0.10324 2.84397 D36 -0.29062 -0.00383 0.00000 -0.07059 -0.07200 -0.36262 D37 -1.92064 -0.00491 0.00000 -0.07958 -0.08105 -2.00169 D38 -0.71682 -0.00175 0.00000 -0.01867 -0.01896 -0.73578 D39 2.72876 -0.00142 0.00000 -0.03234 -0.03243 2.69633 D40 2.97757 -0.00354 0.00000 -0.02933 -0.02962 2.94795 D41 0.13996 -0.00322 0.00000 -0.04300 -0.04309 0.09687 D42 1.14169 -0.00357 0.00000 -0.01599 -0.01598 1.12570 D43 -1.69592 -0.00324 0.00000 -0.02966 -0.02945 -1.72537 D44 1.24468 -0.00175 0.00000 0.00112 0.00090 1.24558 D45 -1.59293 -0.00143 0.00000 -0.01254 -0.01256 -1.60549 D46 0.95625 -0.00093 0.00000 -0.00519 -0.00469 0.95156 D47 2.98373 -0.00117 0.00000 -0.00443 -0.00386 2.97987 D48 -1.15216 -0.00079 0.00000 -0.01021 -0.01090 -1.16306 D49 0.87533 -0.00104 0.00000 -0.00945 -0.01007 0.86526 D50 2.98015 -0.00038 0.00000 -0.00173 -0.00190 2.97825 D51 -1.27555 -0.00062 0.00000 -0.00097 -0.00107 -1.27662 D52 0.22621 -0.00348 0.00000 -0.04461 -0.04436 0.18185 D53 -2.70095 -0.00142 0.00000 -0.03407 -0.03403 -2.73498 D54 3.06655 -0.00371 0.00000 -0.03052 -0.03049 3.03606 D55 0.13939 -0.00165 0.00000 -0.01999 -0.02016 0.11923 D56 0.02983 -0.00118 0.00000 -0.01265 -0.01256 0.01726 D57 -2.91058 0.00160 0.00000 0.04544 0.04553 -2.86505 D58 -3.13096 -0.00087 0.00000 -0.01352 -0.01351 3.13871 D59 0.21182 0.00191 0.00000 0.04457 0.04458 0.25640 D60 0.02237 0.00003 0.00000 0.00326 0.00322 0.02558 D61 -3.10438 -0.00020 0.00000 0.00403 0.00405 -3.10033 D62 1.96941 0.00015 0.00000 0.01828 0.01844 1.98785 D63 -0.06603 0.00168 0.00000 0.01602 0.01597 -0.05006 D64 -2.73560 0.00234 0.00000 0.04329 0.04345 -2.69215 D65 -1.38756 -0.00263 0.00000 -0.04387 -0.04370 -1.43126 D66 2.86019 -0.00110 0.00000 -0.04613 -0.04618 2.81401 D67 0.19062 -0.00045 0.00000 -0.01886 -0.01870 0.17192 D68 -2.00899 0.00140 0.00000 -0.00658 -0.00652 -2.01550 D69 1.13785 0.00189 0.00000 0.00431 0.00428 1.14214 D70 0.08193 -0.00174 0.00000 -0.01444 -0.01444 0.06749 D71 -3.05442 -0.00125 0.00000 -0.00355 -0.00364 -3.05806 D72 2.76102 -0.00116 0.00000 -0.02959 -0.02925 2.73177 D73 -0.37532 -0.00067 0.00000 -0.01869 -0.01846 -0.39378 D74 -1.30771 0.00194 0.00000 -0.01056 -0.01053 -1.31825 D75 -2.29681 0.00307 0.00000 0.01093 0.01073 -2.28607 D76 2.38073 0.00143 0.00000 0.01215 0.01206 2.39279 D77 1.39164 0.00256 0.00000 0.03364 0.03332 1.42496 D78 -0.06355 0.00106 0.00000 0.00669 0.00672 -0.05683 D79 3.07382 0.00066 0.00000 -0.00207 -0.00193 3.07189 Item Value Threshold Converged? Maximum Force 0.016520 0.000450 NO RMS Force 0.004212 0.000300 NO Maximum Displacement 0.366789 0.001800 NO RMS Displacement 0.047843 0.001200 NO Predicted change in Energy=-3.321110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451856 -1.153685 2.075334 2 6 0 0.777076 -0.579860 2.685815 3 6 0 0.905215 0.917395 2.558399 4 6 0 -0.411204 1.545683 2.220020 5 6 0 -1.594446 0.878958 2.593125 6 6 0 -1.642240 -0.508289 2.404581 7 1 0 1.858996 1.446643 2.354116 8 1 0 1.669954 -1.210293 2.887403 9 1 0 0.438504 -0.659780 3.798509 10 1 0 -0.412128 -2.152783 1.622492 11 1 0 -0.374926 2.653211 2.171901 12 1 0 -2.527376 1.438821 2.755212 13 1 0 -2.611003 -1.019696 2.306323 14 1 0 0.934839 1.249626 3.673575 15 6 0 -1.642046 -0.692116 -0.514833 16 6 0 -0.359136 -0.199377 0.029873 17 6 0 -0.512954 1.176833 0.296757 18 6 0 -1.890231 1.546562 -0.157558 19 8 0 -2.552340 0.389197 -0.595115 20 1 0 0.567007 -0.767915 -0.044936 21 1 0 0.295326 1.906328 0.319488 22 8 0 -2.509632 2.595560 -0.232131 23 8 0 -2.064007 -1.768298 -0.908227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487359 0.000000 3 C 2.522770 1.508121 0.000000 4 C 2.703549 2.479296 1.497399 0.000000 5 C 2.388568 2.785832 2.500197 1.408471 0.000000 6 C 1.393540 2.436659 2.923314 2.401732 1.400817 7 H 3.489909 2.321054 1.109745 2.276313 3.507941 8 H 2.272606 1.111447 2.284760 3.517389 3.886885 9 H 2.001504 1.165808 2.059896 2.842129 2.820204 10 H 1.097652 2.240300 3.469482 3.746424 3.395800 11 H 3.808898 3.470442 2.191164 1.109166 2.193771 12 H 3.389853 3.872893 3.477542 2.185414 1.100035 13 H 2.175597 3.437521 4.022393 3.380493 2.172678 14 H 3.202063 2.085086 1.163990 2.003074 2.775257 15 C 2.887657 4.013590 4.303931 3.741943 3.482807 16 C 2.259029 2.913721 3.039606 2.800837 3.042870 17 C 2.932301 3.233844 2.682077 1.960955 2.555712 18 C 3.787620 4.440830 3.948011 2.800071 2.845952 19 O 3.731463 4.773739 4.709388 3.721144 3.364863 20 H 2.383788 2.745267 3.119617 3.382256 3.787273 21 H 3.606239 3.465937 2.522435 2.059435 3.129880 22 O 4.859596 5.422191 4.718524 3.393919 3.430213 23 O 3.446508 4.732999 5.295916 4.847696 4.414512 6 7 8 9 10 6 C 0.000000 7 H 4.010357 0.000000 8 H 3.420023 2.716512 0.000000 9 H 2.509080 2.922514 1.627774 0.000000 10 H 2.197544 4.318465 2.612154 2.772667 0.000000 11 H 3.413988 2.545471 4.429463 3.779343 4.837439 12 H 2.167405 4.404680 4.965165 3.780085 4.319369 13 H 1.099860 5.105487 4.324415 3.414037 2.566430 14 H 3.367782 1.622915 2.685082 1.976813 4.194955 15 C 2.925196 5.006242 4.776302 4.789014 2.866078 16 C 2.716803 3.609930 3.647551 3.879538 2.520920 17 C 2.925380 3.151455 4.144262 4.067025 3.585259 18 C 3.293701 4.513889 5.435711 5.093272 4.363315 19 O 3.260665 5.410734 5.702111 5.417512 3.994991 20 H 3.308823 3.511261 3.163985 3.847113 2.378419 21 H 3.732579 2.606931 4.265808 4.325390 4.321422 22 O 4.163952 5.205151 6.456388 5.961107 5.512341 23 O 3.569342 6.030645 5.353563 5.444698 3.046485 11 12 13 14 15 11 H 0.000000 12 H 2.539299 0.000000 13 H 4.302134 2.500559 0.000000 14 H 2.437327 3.586938 4.426307 0.000000 15 C 4.473852 4.002236 3.000852 5.287104 0.000000 16 C 3.567323 3.848692 3.305458 4.129231 1.478295 17 C 2.390588 3.189128 3.642102 3.674821 2.329485 18 C 2.991188 2.983587 3.629862 4.769358 2.280552 19 O 4.186081 3.510986 3.225952 5.578752 1.415740 20 H 4.183983 4.720775 3.961257 4.246540 2.259749 21 H 2.106777 3.757521 4.577759 3.477087 3.346851 22 O 3.215535 3.203526 4.418608 5.378704 3.411955 23 O 5.647117 4.890921 3.345586 6.252508 1.221056 16 17 18 19 20 16 C 0.000000 17 C 1.410263 0.000000 18 C 2.329739 1.496661 0.000000 19 O 2.355244 2.361124 1.403331 0.000000 20 H 1.089299 2.250581 3.377500 3.372230 0.000000 21 H 2.224003 1.089034 2.265759 3.353712 2.712599 22 O 3.536234 2.505839 1.220498 2.236430 4.562205 23 O 2.499627 3.539993 3.403233 2.234120 2.944193 21 22 23 21 H 0.000000 22 O 2.940597 0.000000 23 O 4.536145 4.438349 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 -1.302491 1.365932 0.374845 2 6 0 -2.498689 0.811877 -0.313901 3 6 0 -2.390884 -0.643756 -0.693294 4 6 0 -1.290277 -1.319696 0.064316 5 6 0 -0.908075 -0.794516 1.314076 6 6 0 -0.807389 0.598098 1.427108 7 1 0 -2.776038 -1.071171 -1.642244 8 1 0 -3.234497 1.475960 -0.816787 9 1 0 -3.181970 0.725517 0.626724 10 1 0 -1.023055 2.414384 0.208997 11 1 0 -1.211767 -2.406575 -0.142520 12 1 0 -0.440814 -1.437645 2.074425 13 1 0 -0.171902 1.044946 2.205680 14 1 0 -3.275768 -1.110990 -0.098697 15 6 0 1.500649 1.148453 -0.283692 16 6 0 0.319468 0.686896 -1.043383 17 6 0 0.277944 -0.719561 -0.948534 18 6 0 1.492916 -1.129575 -0.176702 19 8 0 2.176001 0.021739 0.244260 20 1 0 -0.213486 1.327090 -1.745298 21 1 0 -0.188198 -1.384459 -1.674217 22 8 0 1.985897 -2.203583 0.128407 23 8 0 2.007911 2.231598 -0.037804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2914464 0.8410698 0.6366700 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 468.5078773331 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.007314 0.002067 0.008483 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.505642347161E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 0.011823737 0.002884526 -0.023040929 2 6 -0.016468640 -0.004801600 0.043487157 3 6 -0.011126835 0.012496039 0.053649237 4 6 0.003863211 0.002473418 -0.008199162 5 6 -0.005025096 -0.007825808 -0.006827366 6 6 -0.004281496 0.006090563 -0.002040371 7 1 -0.000200703 -0.009675786 -0.032435709 8 1 0.009330983 0.001211821 -0.031772851 9 1 0.000543838 -0.001436742 0.000440960 10 1 -0.001635486 -0.003020258 0.005543848 11 1 -0.004402378 -0.001055000 0.003893189 12 1 0.001079409 0.001167133 0.001981537 13 1 -0.000045380 -0.001004013 0.003749447 14 1 0.002389498 -0.001820701 0.000647368 15 6 0.000362174 0.001146027 -0.002817353 16 6 -0.001420126 -0.008293938 0.015615924 17 6 0.005659001 0.004106243 0.001494548 18 6 0.000773220 -0.000076366 0.000291775 19 8 0.000633097 -0.000197666 -0.001217849 20 1 0.001116890 0.002139418 -0.004736809 21 1 0.007382160 0.006030892 -0.019183443 22 8 -0.000292970 -0.000248130 0.000550449 23 8 -0.000058109 -0.000290072 0.000926406 ------------------------------------------------------------------- Cartesian Forces: Max 0.053649237 RMS 0.011749418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012834062 RMS 0.003571864 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 --- -0.04186 0.00170 0.00242 0.00617 0.00854 Eigenvalues --- 0.01096 0.01221 0.01301 0.01437 0.01751 Eigenvalues --- 0.01892 0.02108 0.02326 0.02538 0.02576 Eigenvalues --- 0.03104 0.03164 0.03250 0.03862 0.04424 Eigenvalues --- 0.04772 0.05470 0.06401 0.07145 0.08419 Eigenvalues --- 0.08579 0.09314 0.09990 0.10675 0.10926 Eigenvalues --- 0.11173 0.12653 0.13744 0.15341 0.16826 Eigenvalues --- 0.17501 0.18948 0.22618 0.24487 0.25783 Eigenvalues --- 0.29587 0.30061 0.30780 0.32699 0.34040 Eigenvalues --- 0.34374 0.35150 0.35976 0.36579 0.36790 Eigenvalues --- 0.37627 0.38864 0.41396 0.42085 0.46265 Eigenvalues --- 0.49127 0.52098 0.68533 0.76254 0.80906 Eigenvalues --- 1.18933 1.19993 1.44687 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D77 D72 1 -0.48693 0.23472 0.20035 0.18288 -0.18261 D73 D38 D76 D29 D66 1 -0.18209 -0.18195 0.17755 0.17250 -0.16541 RFO step: Lambda0=2.014696146D-03 Lambda=-3.46197491D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.03753048 RMS(Int)= 0.00276493 Iteration 2 RMS(Cart)= 0.00243349 RMS(Int)= 0.00118343 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00118341 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00118341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81070 -0.00037 0.00000 -0.00247 -0.00204 2.80866 R2 2.63341 0.00503 0.00000 0.00620 0.00535 2.63876 R3 2.07426 0.00040 0.00000 0.00198 0.00198 2.07625 R4 2.84994 0.00187 0.00000 0.00744 0.00820 2.85814 R5 2.10033 0.00105 0.00000 -0.00681 -0.00681 2.09352 R6 2.20306 0.00036 0.00000 -0.01391 -0.01391 2.18914 R7 2.82967 -0.00003 0.00000 -0.01583 -0.01553 2.81414 R8 2.09711 0.00118 0.00000 0.00422 0.00422 2.10133 R9 2.19962 0.00016 0.00000 -0.01856 -0.01856 2.18106 R10 4.76671 0.00395 0.00000 0.07332 0.07296 4.83967 R11 2.66163 0.00465 0.00000 -0.00964 -0.00959 2.65203 R12 2.09602 0.00030 0.00000 -0.00654 -0.00645 2.08957 R13 3.70567 -0.00560 0.00000 0.14471 0.14432 3.84999 R14 3.89177 0.00447 0.00000 0.11338 0.11364 4.00540 R15 2.64716 -0.00193 0.00000 0.00169 0.00076 2.64792 R16 2.07877 -0.00003 0.00000 0.00048 0.00048 2.07925 R17 2.07843 0.00017 0.00000 -0.00053 -0.00053 2.07790 R18 3.98123 0.00469 0.00000 0.07321 0.07404 4.05527 R19 2.79357 0.00000 0.00000 0.00858 0.00855 2.80213 R20 2.67536 0.00071 0.00000 -0.00333 -0.00344 2.67192 R21 2.30746 -0.00002 0.00000 -0.00073 -0.00073 2.30673 R22 2.66501 0.00268 0.00000 -0.01009 -0.00999 2.65502 R23 2.05848 0.00016 0.00000 0.00199 0.00199 2.06047 R24 2.82828 -0.00140 0.00000 -0.00704 -0.00696 2.82132 R25 2.05798 -0.00016 0.00000 -0.00264 -0.00310 2.05487 R26 2.65191 0.00086 0.00000 0.00522 0.00516 2.65707 R27 2.30641 -0.00010 0.00000 -0.00037 -0.00037 2.30603 A1 2.01545 -0.00030 0.00000 -0.00275 -0.00166 2.01379 A2 2.08356 -0.00058 0.00000 -0.00202 -0.00287 2.08069 A3 2.15309 0.00028 0.00000 -0.00084 -0.00129 2.15180 A4 2.00264 -0.00099 0.00000 -0.01328 -0.01443 1.98821 A5 2.11692 -0.00049 0.00000 0.01732 0.01000 2.12692 A6 1.69647 0.00276 0.00000 0.02430 0.02405 1.72051 A7 2.10621 -0.00266 0.00000 -0.05471 -0.05802 2.04819 A8 1.74505 0.00294 0.00000 0.04670 0.04767 1.79272 A9 1.59211 0.00572 0.00000 0.06949 0.07115 1.66326 A10 1.94009 -0.00028 0.00000 0.01764 0.01742 1.95751 A11 2.16766 -0.00196 0.00000 -0.03763 -0.04415 2.12350 A12 1.77684 0.00155 0.00000 0.01595 0.01519 1.79203 A13 2.03049 -0.00374 0.00000 -0.02243 -0.02340 2.00710 A14 2.11050 -0.00221 0.00000 -0.03520 -0.03968 2.07081 A15 1.69020 0.00369 0.00000 0.03549 0.03455 1.72475 A16 1.58916 0.00610 0.00000 0.08706 0.08997 1.67913 A17 1.42775 -0.00640 0.00000 -0.10732 -0.10995 1.31780 A18 2.41077 0.00374 0.00000 0.03602 0.03435 2.44513 A19 2.07153 0.00005 0.00000 -0.00200 -0.00190 2.06963 A20 1.98233 0.00137 0.00000 0.02461 0.02331 2.00564 A21 1.76026 -0.00215 0.00000 -0.02437 -0.02404 1.73621 A22 2.10789 -0.00050 0.00000 0.00787 0.00712 2.11500 A23 1.69832 -0.00110 0.00000 -0.01256 -0.01295 1.68537 A24 2.23390 -0.00167 0.00000 -0.03203 -0.03197 2.20193 A25 1.71830 0.00145 0.00000 -0.02266 -0.02225 1.69604 A26 2.05081 -0.00048 0.00000 0.00733 0.00719 2.05800 A27 2.10666 -0.00008 0.00000 -0.00044 -0.00053 2.10613 A28 2.08853 0.00043 0.00000 -0.00055 -0.00062 2.08791 A29 2.05026 -0.00113 0.00000 0.00014 -0.00070 2.04956 A30 2.11291 0.00044 0.00000 0.00059 0.00104 2.11395 A31 2.09734 0.00036 0.00000 -0.00032 -0.00004 2.09730 A32 1.90108 0.00010 0.00000 -0.00005 -0.00010 1.90098 A33 2.36368 -0.00034 0.00000 -0.00436 -0.00433 2.35934 A34 2.01828 0.00025 0.00000 0.00446 0.00448 2.02275 A35 1.87585 -0.00142 0.00000 -0.00418 -0.00414 1.87171 A36 2.13954 0.00117 0.00000 0.00196 0.00174 2.14128 A37 2.23326 -0.00055 0.00000 -0.00521 -0.00541 2.22784 A38 1.94282 -0.00436 0.00000 -0.01801 -0.01794 1.92488 A39 1.87444 -0.00148 0.00000 -0.02039 -0.02041 1.85403 A40 1.85875 0.00167 0.00000 0.00913 0.00875 1.86751 A41 2.18545 0.00120 0.00000 0.01789 0.01759 2.20304 A42 2.12217 -0.00272 0.00000 -0.00540 -0.00573 2.11643 A43 1.90190 -0.00118 0.00000 -0.00320 -0.00310 1.89880 A44 2.34324 0.00076 0.00000 0.00499 0.00493 2.34817 A45 2.03795 0.00042 0.00000 -0.00187 -0.00193 2.03601 A46 1.88479 0.00098 0.00000 0.00011 -0.00001 1.88478 A47 0.97094 -0.00049 0.00000 -0.01434 -0.01454 0.95640 A48 1.50611 -0.00654 0.00000 -0.00292 -0.00249 1.50362 A49 1.59050 -0.00355 0.00000 0.01229 0.01216 1.60266 D1 -0.83991 -0.00326 0.00000 -0.00085 -0.00144 -0.84136 D2 2.65712 0.00962 0.00000 0.16174 0.16387 2.82098 D3 0.98422 0.00121 0.00000 0.06092 0.06083 1.04505 D4 2.55796 -0.00088 0.00000 0.02189 0.02118 2.57913 D5 -0.22820 0.01200 0.00000 0.18449 0.18649 -0.04171 D6 -1.90109 0.00359 0.00000 0.08366 0.08345 -1.81764 D7 0.59365 0.00490 0.00000 0.02991 0.03072 0.62436 D8 -2.77482 0.00325 0.00000 0.03192 0.03220 -2.74262 D9 -2.81560 0.00226 0.00000 0.00595 0.00681 -2.80879 D10 0.09912 0.00062 0.00000 0.00796 0.00830 0.10742 D11 0.30316 -0.00052 0.00000 -0.00496 -0.00535 0.29781 D12 -2.45997 0.01231 0.00000 0.15512 0.15285 -2.30712 D13 2.08695 0.00419 0.00000 0.04682 0.04602 2.13297 D14 -0.74457 -0.00033 0.00000 -0.02927 -0.02863 -0.77321 D15 3.09170 -0.01283 0.00000 -0.15053 -0.14810 2.94359 D16 0.32856 -0.00001 0.00000 0.00956 0.01010 0.33866 D17 -1.40770 -0.00813 0.00000 -0.09875 -0.09673 -1.50443 D18 2.04396 -0.01265 0.00000 -0.17484 -0.17139 1.87257 D19 -1.49074 -0.00488 0.00000 -0.05274 -0.05287 -1.54361 D20 2.02931 0.00795 0.00000 0.10734 0.10533 2.13464 D21 0.29305 -0.00018 0.00000 -0.00097 -0.00150 0.29155 D22 -2.53848 -0.00470 0.00000 -0.07706 -0.07615 -2.61463 D23 0.44899 0.00244 0.00000 -0.00838 -0.00804 0.44095 D24 3.08570 0.00406 0.00000 0.05251 0.05308 3.13878 D25 -1.37713 0.00506 0.00000 0.02225 0.02246 -1.35468 D26 -3.05685 -0.00986 0.00000 -0.16358 -0.16261 3.06373 D27 -0.42014 -0.00824 0.00000 -0.10269 -0.10149 -0.52163 D28 1.40022 -0.00724 0.00000 -0.13295 -0.13211 1.26810 D29 -1.39248 -0.00080 0.00000 -0.04540 -0.04516 -1.43764 D30 1.24422 0.00082 0.00000 0.01548 0.01596 1.26019 D31 3.06458 0.00182 0.00000 -0.01477 -0.01466 3.04992 D32 2.31505 0.00139 0.00000 0.02634 0.02599 2.34104 D33 0.67598 0.00114 0.00000 0.00777 0.00762 0.68361 D34 -1.80014 -0.00462 0.00000 -0.07348 -0.07310 -1.87324 D35 2.84397 -0.00487 0.00000 -0.09205 -0.09147 2.75250 D36 -0.36262 -0.00374 0.00000 -0.07404 -0.07531 -0.43793 D37 -2.00169 -0.00399 0.00000 -0.09261 -0.09368 -2.09537 D38 -0.73578 -0.00092 0.00000 0.03241 0.03194 -0.70384 D39 2.69633 -0.00053 0.00000 0.00828 0.00794 2.70427 D40 2.94795 -0.00323 0.00000 -0.03760 -0.03767 2.91028 D41 0.09687 -0.00284 0.00000 -0.06173 -0.06167 0.03520 D42 1.12570 -0.00412 0.00000 -0.00455 -0.00457 1.12113 D43 -1.72537 -0.00372 0.00000 -0.02868 -0.02858 -1.75395 D44 1.24558 -0.00218 0.00000 -0.00578 -0.00568 1.23990 D45 -1.60549 -0.00178 0.00000 -0.02991 -0.02968 -1.63518 D46 0.95156 -0.00132 0.00000 -0.00396 -0.00360 0.94795 D47 2.97987 -0.00254 0.00000 -0.01474 -0.01414 2.96573 D48 -1.16306 -0.00047 0.00000 0.00841 0.00801 -1.15505 D49 0.86526 -0.00169 0.00000 -0.00237 -0.00253 0.86273 D50 2.97825 -0.00003 0.00000 0.00908 0.00894 2.98719 D51 -1.27662 -0.00125 0.00000 -0.00170 -0.00160 -1.27822 D52 0.18185 -0.00290 0.00000 -0.03824 -0.03832 0.14353 D53 -2.73498 -0.00128 0.00000 -0.04035 -0.03994 -2.77492 D54 3.03606 -0.00338 0.00000 -0.01437 -0.01457 3.02149 D55 0.11923 -0.00176 0.00000 -0.01648 -0.01620 0.10303 D56 0.01726 -0.00152 0.00000 -0.01754 -0.01753 -0.00026 D57 -2.86505 0.00157 0.00000 0.01063 0.01064 -2.85441 D58 3.13871 -0.00091 0.00000 -0.01432 -0.01430 3.12441 D59 0.25640 0.00218 0.00000 0.01385 0.01386 0.27026 D60 0.02558 0.00016 0.00000 0.00073 0.00078 0.02636 D61 -3.10033 -0.00031 0.00000 -0.00168 -0.00165 -3.10198 D62 1.98785 -0.00100 0.00000 -0.00285 -0.00284 1.98501 D63 -0.05006 0.00209 0.00000 0.02570 0.02577 -0.02429 D64 -2.69215 0.00261 0.00000 -0.01467 -0.01514 -2.70729 D65 -1.43126 -0.00398 0.00000 -0.03159 -0.03142 -1.46269 D66 2.81401 -0.00089 0.00000 -0.00303 -0.00281 2.81120 D67 0.17192 -0.00037 0.00000 -0.04340 -0.04372 0.12820 D68 -2.01550 0.00288 0.00000 0.00065 0.00059 -2.01492 D69 1.14214 0.00299 0.00000 0.00726 0.00728 1.14941 D70 0.06749 -0.00210 0.00000 -0.02610 -0.02616 0.04134 D71 -3.05806 -0.00199 0.00000 -0.01950 -0.01947 -3.07752 D72 2.73177 -0.00128 0.00000 0.02041 0.02016 2.75193 D73 -0.39378 -0.00118 0.00000 0.02702 0.02685 -0.36693 D74 -1.31825 0.00301 0.00000 0.01928 0.01919 -1.29906 D75 -2.28607 0.00362 0.00000 0.03502 0.03519 -2.25088 D76 2.39279 0.00223 0.00000 -0.03194 -0.03213 2.36066 D77 1.42496 0.00284 0.00000 -0.01620 -0.01612 1.40884 D78 -0.05683 0.00118 0.00000 0.01556 0.01545 -0.04138 D79 3.07189 0.00110 0.00000 0.01033 0.01019 3.08208 Item Value Threshold Converged? Maximum Force 0.012834 0.000450 NO RMS Force 0.003572 0.000300 NO Maximum Displacement 0.252876 0.001800 NO RMS Displacement 0.037966 0.001200 NO Predicted change in Energy=-2.093691D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470953 -1.132644 2.072172 2 6 0 0.757712 -0.582338 2.701907 3 6 0 0.874936 0.922478 2.605306 4 6 0 -0.425648 1.566918 2.272395 5 6 0 -1.612269 0.898102 2.610236 6 6 0 -1.660789 -0.489099 2.418585 7 1 0 1.814618 1.414608 2.271690 8 1 0 1.699175 -1.163964 2.753587 9 1 0 0.470437 -0.744953 3.812323 10 1 0 -0.436596 -2.128824 1.610013 11 1 0 -0.392486 2.669329 2.193146 12 1 0 -2.545656 1.457899 2.771650 13 1 0 -2.629895 -1.001456 2.332594 14 1 0 0.952712 1.241989 3.711638 15 6 0 -1.624021 -0.704796 -0.510740 16 6 0 -0.343056 -0.207729 0.046767 17 6 0 -0.495154 1.170168 0.275285 18 6 0 -1.869981 1.538284 -0.175635 19 8 0 -2.530337 0.375804 -0.611046 20 1 0 0.586888 -0.773110 -0.019707 21 1 0 0.303229 1.907528 0.311452 22 8 0 -2.492474 2.584683 -0.257405 23 8 0 -2.038998 -1.786152 -0.896089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486277 0.000000 3 C 2.513797 1.512463 0.000000 4 C 2.707356 2.490807 1.489179 0.000000 5 C 2.390825 2.795874 2.487329 1.403396 0.000000 6 C 1.396374 2.436823 2.908146 2.402946 1.401218 7 H 3.428139 2.299985 1.111978 2.245438 3.482089 8 H 2.274810 1.107841 2.248243 3.493441 3.903630 9 H 2.016097 1.158444 2.097817 2.918749 2.912441 10 H 1.098702 2.238353 3.467155 3.754647 3.397784 11 H 3.804706 3.486421 2.197209 1.105754 2.190680 12 H 3.391840 3.883255 3.466237 2.180728 1.100291 13 H 2.178545 3.433356 4.007460 3.385096 2.172779 14 H 3.217694 2.094218 1.154169 2.019128 2.812556 15 C 2.860778 4.001094 4.313068 3.787165 3.508548 16 C 2.230267 2.898585 3.050737 2.847738 3.066780 17 C 2.921015 3.244911 2.714314 2.037324 2.602684 18 C 3.760821 4.436447 3.955683 2.842493 2.870074 19 O 3.703530 4.764972 4.715895 3.763337 3.390030 20 H 2.371550 2.733635 3.138262 3.428512 3.813902 21 H 3.597518 3.481417 2.561043 2.119569 3.157923 22 O 4.830320 5.417680 4.722022 3.421623 3.441319 23 O 3.420001 4.713420 5.299760 4.887255 4.436399 6 7 8 9 10 6 C 0.000000 7 H 3.965366 0.000000 8 H 3.443403 2.625755 0.000000 9 H 2.559315 2.973900 1.675198 0.000000 10 H 2.200257 4.249905 2.607725 2.754628 0.000000 11 H 3.411024 2.540040 4.402645 3.876042 4.833659 12 H 2.167591 4.389058 4.989297 3.877162 4.319968 13 H 1.099578 5.059127 4.352527 3.444917 2.569755 14 H 3.391023 1.687048 2.695122 2.047112 4.208252 15 C 2.937485 4.904898 4.680843 4.803878 2.816989 16 C 2.727839 3.498259 3.523062 3.889704 2.478527 17 C 2.950526 3.062749 4.050337 4.136508 3.559252 18 C 3.299094 4.425039 5.349894 5.156990 4.323287 19 O 3.268460 5.316758 5.619645 5.461405 3.948419 20 H 3.328360 3.397636 3.013488 3.833903 2.354032 21 H 3.747158 2.523846 4.164943 4.395420 4.304154 22 O 4.159417 5.129954 6.378741 6.035562 5.470926 23 O 3.579448 5.927060 5.261291 5.436037 2.994272 11 12 13 14 15 11 H 0.000000 12 H 2.537395 0.000000 13 H 4.301175 2.499659 0.000000 14 H 2.480459 3.628881 4.446334 0.000000 15 C 4.495820 4.037418 3.030567 5.315826 0.000000 16 C 3.589826 3.879530 3.329360 4.148732 1.482822 17 C 2.436435 3.243330 3.674995 3.729611 2.325439 18 C 3.012205 3.024812 3.649515 4.813136 2.281272 19 O 4.206443 3.551591 3.251426 5.618497 1.413919 20 H 4.207883 4.752043 3.991636 4.256453 2.265811 21 H 2.145957 3.790895 4.598958 3.525058 3.348810 22 O 3.228360 3.232281 4.425762 5.424521 3.411607 23 O 5.666188 4.922690 3.374804 6.273046 1.220667 16 17 18 19 20 16 C 0.000000 17 C 1.404975 0.000000 18 C 2.330134 1.492980 0.000000 19 O 2.357420 2.357662 1.406063 0.000000 20 H 1.090354 2.243694 3.376843 3.374431 0.000000 21 H 2.227567 1.087393 2.257529 3.350564 2.715870 22 O 3.536959 2.504775 1.220300 2.237329 4.562208 23 O 2.501322 3.534882 3.405803 2.235333 2.947808 21 22 23 21 H 0.000000 22 O 2.932250 0.000000 23 O 4.537339 4.440468 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 -1.271154 1.356852 0.375653 2 6 0 -2.481089 0.842174 -0.317302 3 6 0 -2.403555 -0.624492 -0.678444 4 6 0 -1.334181 -1.333314 0.077640 5 6 0 -0.931998 -0.814139 1.317893 6 6 0 -0.813316 0.576742 1.439454 7 1 0 -2.670689 -0.990589 -1.693878 8 1 0 -3.108420 1.491901 -0.958880 9 1 0 -3.210114 0.844898 0.582980 10 1 0 -0.966295 2.400619 0.218305 11 1 0 -1.239271 -2.411275 -0.149696 12 1 0 -0.481661 -1.467200 2.080353 13 1 0 -0.192551 1.010766 2.236539 14 1 0 -3.323754 -1.066834 -0.140230 15 6 0 1.508198 1.145376 -0.268190 16 6 0 0.322779 0.696519 -1.037651 17 6 0 0.293156 -0.706785 -0.975889 18 6 0 1.488645 -1.134488 -0.190481 19 8 0 2.176781 0.011002 0.246939 20 1 0 -0.202044 1.343395 -1.741202 21 1 0 -0.175829 -1.371989 -1.696985 22 8 0 1.972251 -2.212939 0.113164 23 8 0 2.014183 2.225642 -0.009279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2847358 0.8395733 0.6363368 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 468.1078927993 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004253 0.002271 0.003643 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) = -0.150611602642E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 0.005333692 0.001546869 -0.014308602 2 6 -0.011787028 -0.002550574 0.033769619 3 6 -0.003918165 0.010368976 0.042714070 4 6 -0.002695072 0.000337249 -0.000870146 5 6 -0.002709189 -0.002312125 -0.006832640 6 6 0.000906582 0.001036336 -0.004416226 7 1 -0.003096253 -0.009165104 -0.022919672 8 1 0.005132099 -0.000210025 -0.026121918 9 1 0.002185202 0.000266420 -0.000865019 10 1 -0.001960218 -0.002909675 0.006171197 11 1 -0.003448928 -0.000409542 0.003507164 12 1 0.000711687 0.000835534 0.001380934 13 1 0.000021378 -0.000828960 0.002722236 14 1 0.003772600 -0.000514831 -0.000203595 15 6 0.000647465 0.001073008 -0.001427593 16 6 -0.001673779 -0.002862798 0.009619868 17 6 0.004727596 0.001769123 -0.003250938 18 6 0.000211605 -0.001201416 -0.000631499 19 8 0.000553565 -0.000119083 -0.000937050 20 1 0.000547631 0.001551634 -0.004253606 21 1 0.006967607 0.004860852 -0.014141535 22 8 -0.000319529 -0.000319823 0.000588679 23 8 -0.000110549 -0.000242045 0.000706273 ------------------------------------------------------------------- Cartesian Forces: Max 0.042714070 RMS 0.008872496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010218894 RMS 0.002615367 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 --- -0.04298 0.00201 0.00252 0.00373 0.00637 Eigenvalues --- 0.01085 0.01237 0.01286 0.01487 0.01735 Eigenvalues --- 0.01965 0.02101 0.02158 0.02486 0.02728 Eigenvalues --- 0.03086 0.03104 0.03331 0.03857 0.04456 Eigenvalues --- 0.04754 0.05518 0.06384 0.07116 0.08368 Eigenvalues --- 0.08553 0.09233 0.09955 0.10637 0.10967 Eigenvalues --- 0.11170 0.12660 0.13787 0.15411 0.16793 Eigenvalues --- 0.17471 0.18940 0.22591 0.24479 0.25807 Eigenvalues --- 0.29578 0.30054 0.30763 0.32706 0.34052 Eigenvalues --- 0.34381 0.35147 0.35958 0.36588 0.36784 Eigenvalues --- 0.37605 0.38869 0.41403 0.42091 0.46278 Eigenvalues --- 0.49027 0.52085 0.68522 0.76269 0.80907 Eigenvalues --- 1.18932 1.19994 1.44622 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D38 D72 1 -0.48634 0.23363 0.20357 -0.18376 -0.17948 D77 D73 D29 D76 D66 1 0.17881 -0.17877 0.17729 0.17435 -0.16234 RFO step: Lambda0=1.765605505D-05 Lambda=-2.76947134D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.04681510 RMS(Int)= 0.00380689 Iteration 2 RMS(Cart)= 0.00335120 RMS(Int)= 0.00146065 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00146059 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00146059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80866 0.00043 0.00000 0.00115 0.00139 2.81005 R2 2.63876 -0.00034 0.00000 0.00327 0.00330 2.64206 R3 2.07625 -0.00002 0.00000 0.00136 0.00136 2.07760 R4 2.85814 0.00208 0.00000 0.00944 0.01067 2.86881 R5 2.09352 0.00325 0.00000 0.01964 0.01964 2.11315 R6 2.18914 -0.00141 0.00000 -0.01996 -0.01996 2.16918 R7 2.81414 0.00296 0.00000 0.01827 0.01879 2.83293 R8 2.10133 0.00020 0.00000 -0.00145 -0.00145 2.09988 R9 2.18106 -0.00008 0.00000 -0.02723 -0.02723 2.15384 R10 4.83967 0.00472 0.00000 0.08663 0.08684 4.92651 R11 2.65203 0.00162 0.00000 -0.00188 -0.00297 2.64906 R12 2.08957 0.00059 0.00000 -0.00005 0.00016 2.08973 R13 3.84999 0.00021 0.00000 0.04242 0.04203 3.89202 R14 4.00540 0.00445 0.00000 0.08687 0.08649 4.09190 R15 2.64792 0.00143 0.00000 0.00027 -0.00074 2.64717 R16 2.07925 0.00002 0.00000 0.00031 0.00031 2.07956 R17 2.07790 0.00015 0.00000 -0.00053 -0.00053 2.07737 R18 4.05527 0.00370 0.00000 0.07054 0.07119 4.12646 R19 2.80213 -0.00059 0.00000 -0.00057 -0.00052 2.80161 R20 2.67192 -0.00021 0.00000 -0.00250 -0.00253 2.66939 R21 2.30673 0.00003 0.00000 0.00017 0.00017 2.30690 R22 2.65502 -0.00021 0.00000 0.00427 0.00433 2.65935 R23 2.06047 -0.00008 0.00000 0.00106 0.00106 2.06153 R24 2.82132 -0.00034 0.00000 0.00028 0.00026 2.82158 R25 2.05487 -0.00022 0.00000 -0.00297 -0.00360 2.05128 R26 2.65707 0.00013 0.00000 -0.00005 -0.00012 2.65696 R27 2.30603 -0.00015 0.00000 0.00008 0.00008 2.30611 A1 2.01379 0.00003 0.00000 0.00485 0.00468 2.01847 A2 2.08069 -0.00014 0.00000 -0.00744 -0.00724 2.07345 A3 2.15180 -0.00028 0.00000 -0.00651 -0.00731 2.14449 A4 1.98821 0.00098 0.00000 0.01892 0.01880 2.00701 A5 2.12692 -0.00467 0.00000 -0.13971 -0.13920 1.98771 A6 1.72051 0.00261 0.00000 0.05194 0.05268 1.77319 A7 2.04819 -0.00029 0.00000 0.05307 0.04531 2.09350 A8 1.79272 -0.00019 0.00000 -0.01236 -0.01376 1.77896 A9 1.66326 0.00502 0.00000 0.08434 0.08660 1.74986 A10 1.95751 -0.00122 0.00000 -0.01382 -0.01485 1.94266 A11 2.12350 -0.00124 0.00000 -0.02610 -0.03327 2.09023 A12 1.79203 0.00065 0.00000 0.02644 0.02605 1.81808 A13 2.00710 -0.00222 0.00000 -0.02827 -0.02884 1.97826 A14 2.07081 -0.00222 0.00000 -0.04705 -0.05355 2.01726 A15 1.72475 0.00336 0.00000 0.04847 0.04899 1.77374 A16 1.67913 0.00463 0.00000 0.08489 0.08741 1.76654 A17 1.31780 -0.00549 0.00000 -0.11472 -0.11678 1.20103 A18 2.44513 0.00245 0.00000 0.02047 0.01928 2.46441 A19 2.06963 -0.00020 0.00000 0.00869 0.00971 2.07935 A20 2.00564 0.00052 0.00000 0.00377 0.00269 2.00833 A21 1.73621 -0.00112 0.00000 -0.00774 -0.00707 1.72915 A22 2.11500 0.00027 0.00000 -0.00280 -0.00289 2.11212 A23 1.68537 -0.00009 0.00000 -0.00785 -0.00888 1.67649 A24 2.20193 -0.00062 0.00000 -0.01998 -0.02109 2.18084 A25 1.69604 -0.00011 0.00000 -0.00581 -0.00562 1.69042 A26 2.05800 0.00028 0.00000 0.00882 0.00843 2.06643 A27 2.10613 -0.00051 0.00000 -0.00408 -0.00410 2.10202 A28 2.08791 0.00039 0.00000 0.00180 0.00188 2.08979 A29 2.04956 -0.00005 0.00000 0.00008 0.00060 2.05016 A30 2.11395 -0.00015 0.00000 0.00035 -0.00015 2.11380 A31 2.09730 0.00022 0.00000 0.00600 0.00570 2.10299 A32 1.90098 0.00006 0.00000 0.00023 0.00032 1.90130 A33 2.35934 -0.00021 0.00000 -0.00134 -0.00138 2.35796 A34 2.02275 0.00015 0.00000 0.00111 0.00106 2.02382 A35 1.87171 -0.00006 0.00000 0.00170 0.00153 1.87323 A36 2.14128 0.00007 0.00000 -0.00814 -0.00859 2.13269 A37 2.22784 -0.00060 0.00000 -0.00692 -0.00737 2.22048 A38 1.92488 -0.00162 0.00000 -0.01541 -0.01554 1.90934 A39 1.85403 -0.00069 0.00000 0.00553 0.00547 1.85951 A40 1.86751 0.00027 0.00000 -0.00409 -0.00402 1.86349 A41 2.20304 -0.00020 0.00000 -0.00448 -0.00469 2.19835 A42 2.11643 -0.00013 0.00000 0.00060 0.00054 2.11697 A43 1.89880 -0.00033 0.00000 0.00288 0.00287 1.90167 A44 2.34817 0.00039 0.00000 -0.00047 -0.00047 2.34770 A45 2.03601 -0.00006 0.00000 -0.00242 -0.00241 2.03360 A46 1.88478 0.00008 0.00000 -0.00039 -0.00042 1.88436 A47 0.95640 -0.00005 0.00000 -0.01363 -0.01365 0.94276 A48 1.50362 -0.00229 0.00000 -0.02408 -0.02338 1.48025 A49 1.60266 -0.00160 0.00000 -0.01877 -0.01883 1.58382 D1 -0.84136 -0.00026 0.00000 0.03085 0.03162 -0.80974 D2 2.82098 0.00766 0.00000 0.14650 0.13945 2.96043 D3 1.04505 0.00117 0.00000 0.04935 0.05064 1.09569 D4 2.57913 0.00123 0.00000 0.06538 0.06694 2.64608 D5 -0.04171 0.00915 0.00000 0.18103 0.17477 0.13306 D6 -1.81764 0.00266 0.00000 0.08388 0.08596 -1.73168 D7 0.62436 0.00158 0.00000 -0.00736 -0.00842 0.61594 D8 -2.74262 0.00174 0.00000 0.02533 0.02526 -2.71736 D9 -2.80879 0.00005 0.00000 -0.04351 -0.04521 -2.85400 D10 0.10742 0.00021 0.00000 -0.01082 -0.01153 0.09589 D11 0.29781 -0.00126 0.00000 -0.02922 -0.02859 0.26922 D12 -2.30712 0.00815 0.00000 0.14724 0.14700 -2.16011 D13 2.13297 0.00244 0.00000 0.03372 0.03444 2.16742 D14 -0.77321 -0.00063 0.00000 -0.02540 -0.02424 -0.79745 D15 2.94359 -0.01022 0.00000 -0.20010 -0.20213 2.74146 D16 0.33866 -0.00081 0.00000 -0.02364 -0.02654 0.31213 D17 -1.50443 -0.00652 0.00000 -0.13716 -0.13910 -1.64353 D18 1.87257 -0.00959 0.00000 -0.19628 -0.19778 1.67479 D19 -1.54361 -0.00451 0.00000 -0.08929 -0.08912 -1.63273 D20 2.13464 0.00490 0.00000 0.08717 0.08647 2.22112 D21 0.29155 -0.00081 0.00000 -0.02635 -0.02609 0.26546 D22 -2.61463 -0.00389 0.00000 -0.08547 -0.08477 -2.69940 D23 0.44095 0.00095 0.00000 0.00648 0.00562 0.44657 D24 3.13878 0.00235 0.00000 0.02730 0.02680 -3.11761 D25 -1.35468 0.00179 0.00000 0.01776 0.01751 -1.33716 D26 3.06373 -0.00783 0.00000 -0.15740 -0.15583 2.90790 D27 -0.52163 -0.00643 0.00000 -0.13658 -0.13465 -0.65628 D28 1.26810 -0.00699 0.00000 -0.14612 -0.14393 1.12417 D29 -1.43764 -0.00102 0.00000 -0.04216 -0.04254 -1.48018 D30 1.26019 0.00037 0.00000 -0.02134 -0.02136 1.23883 D31 3.04992 -0.00019 0.00000 -0.03087 -0.03065 3.01927 D32 2.34104 -0.00075 0.00000 -0.00505 -0.00548 2.33556 D33 0.68361 -0.00042 0.00000 -0.00090 -0.00103 0.68258 D34 -1.87324 -0.00417 0.00000 -0.07748 -0.07833 -1.95157 D35 2.75250 -0.00385 0.00000 -0.07333 -0.07387 2.67863 D36 -0.43793 -0.00455 0.00000 -0.09153 -0.09259 -0.53052 D37 -2.09537 -0.00423 0.00000 -0.08738 -0.08813 -2.18350 D38 -0.70384 0.00048 0.00000 0.01877 0.01891 -0.68493 D39 2.70427 -0.00025 0.00000 -0.00895 -0.00891 2.69536 D40 2.91028 -0.00106 0.00000 -0.00538 -0.00529 2.90499 D41 0.03520 -0.00180 0.00000 -0.03310 -0.03311 0.00209 D42 1.12113 -0.00094 0.00000 0.00734 0.00781 1.12895 D43 -1.75395 -0.00167 0.00000 -0.02038 -0.02001 -1.77396 D44 1.23990 -0.00062 0.00000 0.01374 0.01382 1.25373 D45 -1.63518 -0.00136 0.00000 -0.01399 -0.01400 -1.64918 D46 0.94795 -0.00078 0.00000 -0.00825 -0.00759 0.94037 D47 2.96573 -0.00164 0.00000 -0.01774 -0.01707 2.94867 D48 -1.15505 -0.00029 0.00000 -0.01344 -0.01381 -1.16886 D49 0.86273 -0.00115 0.00000 -0.02293 -0.02329 0.83944 D50 2.98719 -0.00052 0.00000 -0.00754 -0.00774 2.97945 D51 -1.27822 -0.00138 0.00000 -0.01702 -0.01722 -1.29544 D52 0.14353 -0.00177 0.00000 -0.02095 -0.02041 0.12312 D53 -2.77492 -0.00187 0.00000 -0.05257 -0.05309 -2.82801 D54 3.02149 -0.00118 0.00000 0.00553 0.00626 3.02774 D55 0.10303 -0.00129 0.00000 -0.02608 -0.02642 0.07661 D56 -0.00026 -0.00066 0.00000 -0.00709 -0.00708 -0.00734 D57 -2.85441 0.00139 0.00000 0.03792 0.03788 -2.81654 D58 3.12441 -0.00045 0.00000 -0.00722 -0.00720 3.11721 D59 0.27026 0.00159 0.00000 0.03779 0.03775 0.30801 D60 0.02636 0.00009 0.00000 0.00138 0.00137 0.02773 D61 -3.10198 -0.00007 0.00000 0.00151 0.00149 -3.10049 D62 1.98501 -0.00058 0.00000 0.00597 0.00599 1.99100 D63 -0.02429 0.00091 0.00000 0.00957 0.00954 -0.01474 D64 -2.70729 0.00106 0.00000 0.02712 0.02708 -2.68021 D65 -1.46269 -0.00260 0.00000 -0.04211 -0.04205 -1.50474 D66 2.81120 -0.00111 0.00000 -0.03851 -0.03849 2.77271 D67 0.12820 -0.00096 0.00000 -0.02096 -0.02096 0.10724 D68 -2.01492 0.00118 0.00000 0.00803 0.00818 -2.00674 D69 1.14941 0.00119 0.00000 0.00871 0.00885 1.15826 D70 0.04134 -0.00090 0.00000 -0.00901 -0.00900 0.03234 D71 -3.07752 -0.00089 0.00000 -0.00833 -0.00833 -3.08586 D72 2.75193 -0.00106 0.00000 -0.02703 -0.02712 2.72481 D73 -0.36693 -0.00106 0.00000 -0.02635 -0.02646 -0.39338 D74 -1.29906 0.00098 0.00000 -0.00230 -0.00225 -1.30131 D75 -2.25088 0.00106 0.00000 0.01153 0.01133 -2.23955 D76 2.36066 0.00105 0.00000 0.01888 0.01896 2.37961 D77 1.40884 0.00114 0.00000 0.03271 0.03254 1.44137 D78 -0.04138 0.00049 0.00000 0.00445 0.00448 -0.03690 D79 3.08208 0.00049 0.00000 0.00392 0.00396 3.08604 Item Value Threshold Converged? Maximum Force 0.010219 0.000450 NO RMS Force 0.002615 0.000300 NO Maximum Displacement 0.358906 0.001800 NO RMS Displacement 0.046701 0.001200 NO Predicted change in Energy=-1.864416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501433 -1.125649 2.082918 2 6 0 0.733662 -0.579405 2.705309 3 6 0 0.866530 0.931785 2.647816 4 6 0 -0.441133 1.581010 2.307379 5 6 0 -1.634963 0.913198 2.613814 6 6 0 -1.690267 -0.473581 2.423828 7 1 0 1.765198 1.389130 2.180889 8 1 0 1.635714 -1.224915 2.563662 9 1 0 0.528109 -0.757213 3.820550 10 1 0 -0.477413 -2.140346 1.660381 11 1 0 -0.409694 2.683369 2.225594 12 1 0 -2.564481 1.479330 2.776565 13 1 0 -2.658742 -0.990275 2.364357 14 1 0 1.000335 1.241691 3.736443 15 6 0 -1.577068 -0.713519 -0.499797 16 6 0 -0.313335 -0.195354 0.076774 17 6 0 -0.483600 1.185732 0.286547 18 6 0 -1.858822 1.526713 -0.184513 19 8 0 -2.495889 0.352354 -0.622538 20 1 0 0.628797 -0.739241 -0.004891 21 1 0 0.306586 1.929732 0.305381 22 8 0 -2.498063 2.561753 -0.280925 23 8 0 -1.968635 -1.803575 -0.885420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487015 0.000000 3 C 2.534456 1.518109 0.000000 4 C 2.716619 2.491161 1.499124 0.000000 5 C 2.392412 2.801182 2.501793 1.401822 0.000000 6 C 1.398120 2.442511 2.926163 2.407330 1.400824 7 H 3.386934 2.283465 1.111211 2.218268 3.460495 8 H 2.192798 1.118232 2.291305 3.500312 3.907860 9 H 2.053063 1.147880 2.083877 2.948966 2.987535 10 H 1.099420 2.234976 3.495597 3.777356 3.401924 11 H 3.812793 3.490428 2.207956 1.105836 2.187580 12 H 3.394588 3.888601 3.476811 2.176943 1.100453 13 H 2.179798 3.434162 4.025196 3.395960 2.175675 14 H 3.254804 2.109678 1.139761 2.057958 2.883227 15 C 2.827942 3.953501 4.311109 3.799401 3.513421 16 C 2.219333 2.855327 3.045124 2.854365 3.067924 17 C 2.927413 3.232313 2.731837 2.059566 2.610762 18 C 3.744165 4.416761 3.975370 2.867458 2.873524 19 O 3.671763 4.729984 4.726184 3.783654 3.395543 20 H 2.405343 2.716933 3.144152 3.445998 3.835723 21 H 3.626001 3.498259 2.606998 2.165338 3.183051 22 O 4.813650 5.406341 4.749191 3.448499 3.441248 23 O 3.379837 4.657719 5.291892 4.897209 4.442615 6 7 8 9 10 6 C 0.000000 7 H 3.933058 0.000000 8 H 3.412653 2.645091 0.000000 9 H 2.636754 2.970801 1.739339 0.000000 10 H 2.198175 4.213957 2.473709 2.755080 0.000000 11 H 3.412550 2.531247 4.424101 3.906528 4.857189 12 H 2.168533 4.371394 4.999990 3.956784 4.324786 13 H 1.099297 5.026577 4.305477 3.511530 2.564457 14 H 3.450283 1.739685 2.804151 2.055647 4.234614 15 C 2.935637 4.772625 4.468588 4.806150 2.812729 16 C 2.735326 3.355322 3.323161 3.878088 2.513509 17 C 2.962656 2.947371 3.935475 4.157856 3.598647 18 C 3.291356 4.329847 5.228355 5.191751 4.331195 19 O 3.257536 5.204899 5.450669 5.487872 3.936943 20 H 3.368576 3.255610 2.801289 3.826808 2.441297 21 H 3.775070 2.436663 4.101001 4.430029 4.360759 22 O 4.145055 5.060729 6.286386 6.082381 5.473704 23 O 3.577359 5.791125 5.022186 5.429067 2.969556 11 12 13 14 15 11 H 0.000000 12 H 2.529108 0.000000 13 H 4.309656 2.505544 0.000000 14 H 2.519779 3.699426 4.500349 0.000000 15 C 4.508810 4.064248 3.074083 5.330252 0.000000 16 C 3.593572 3.893725 3.371330 4.145359 1.482549 17 C 2.451180 3.258290 3.712620 3.755926 2.328339 18 C 3.040796 3.044369 3.670400 4.861061 2.279787 19 O 4.230567 3.581715 3.278829 5.658200 1.412580 20 H 4.215185 4.780751 4.060082 4.249672 2.260849 21 H 2.183631 3.814792 4.643167 3.567475 3.344135 22 O 3.264769 3.244117 4.431731 5.488224 3.409332 23 O 5.678149 4.954052 3.420344 6.280928 1.220760 16 17 18 19 20 16 C 0.000000 17 C 1.407265 0.000000 18 C 2.328587 1.493117 0.000000 19 O 2.356388 2.360140 1.406001 0.000000 20 H 1.090915 2.242294 3.369727 3.367007 0.000000 21 H 2.225434 1.085488 2.256416 3.347092 2.706197 22 O 3.535906 2.504700 1.220342 2.235654 4.555218 23 O 2.500443 3.537626 3.405019 2.234980 2.941904 21 22 23 21 H 0.000000 22 O 2.934155 0.000000 23 O 4.531250 4.438671 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 -1.249940 1.348476 0.406018 2 6 0 -2.452355 0.854536 -0.316086 3 6 0 -2.419877 -0.618019 -0.683758 4 6 0 -1.353732 -1.346275 0.078048 5 6 0 -0.933912 -0.841222 1.316506 6 6 0 -0.805674 0.546182 1.461333 7 1 0 -2.546161 -0.924658 -1.744331 8 1 0 -2.890697 1.597939 -1.027179 9 1 0 -3.244547 0.874272 0.514378 10 1 0 -0.963740 2.404462 0.297811 11 1 0 -1.259521 -2.422035 -0.160150 12 1 0 -0.499995 -1.511489 2.073774 13 1 0 -0.214164 0.968632 2.286019 14 1 0 -3.367991 -1.043426 -0.215609 15 6 0 1.489772 1.150011 -0.266175 16 6 0 0.306643 0.692192 -1.033350 17 6 0 0.293694 -0.714152 -0.984128 18 6 0 1.492283 -1.128698 -0.196134 19 8 0 2.169978 0.021936 0.243875 20 1 0 -0.199474 1.331861 -1.757756 21 1 0 -0.151326 -1.373679 -1.722550 22 8 0 1.986756 -2.202062 0.108201 23 8 0 1.985290 2.235118 -0.006833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2768079 0.8430498 0.6392384 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 468.0589827428 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003826 0.001037 -0.000366 Ang= -0.46 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) = -0.309615073112E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 -0.001110213 0.008297061 -0.010363780 2 6 -0.003002474 -0.009798509 0.023244840 3 6 -0.009975308 0.004563409 0.021495868 4 6 0.001347061 -0.002112081 0.000395274 5 6 -0.001996339 -0.003003000 -0.004930534 6 6 0.002522322 0.001018136 -0.002412926 7 1 -0.002287605 -0.007652896 -0.014390774 8 1 0.002028605 0.010863451 -0.014914304 9 1 0.002545905 -0.003815715 -0.001208696 10 1 -0.001531018 -0.001271126 0.004413206 11 1 -0.002699719 -0.001151767 0.003565172 12 1 0.000317557 0.000542044 0.000745075 13 1 -0.000180908 -0.000191464 0.001636726 14 1 0.004294566 0.001388390 0.000361657 15 6 0.000411989 0.000453080 -0.001503435 16 6 -0.001089305 -0.003096351 0.008761872 17 6 0.003363416 -0.001253200 -0.001812062 18 6 0.000266637 -0.000041695 0.000071828 19 8 0.000300412 0.000131005 -0.000830967 20 1 0.000130720 0.001053328 -0.002235982 21 1 0.006783916 0.005493820 -0.011312823 22 8 -0.000240097 -0.000103895 0.000561594 23 8 -0.000200118 -0.000312025 0.000663171 ------------------------------------------------------------------- Cartesian Forces: Max 0.023244840 RMS 0.006004367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008783586 RMS 0.002320886 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 --- -0.04298 -0.00161 0.00225 0.00311 0.00582 Eigenvalues --- 0.01092 0.01230 0.01300 0.01436 0.01694 Eigenvalues --- 0.01942 0.02102 0.02463 0.02623 0.02804 Eigenvalues --- 0.03089 0.03128 0.03521 0.04199 0.04648 Eigenvalues --- 0.04887 0.05602 0.06344 0.07064 0.08260 Eigenvalues --- 0.08494 0.09093 0.09861 0.10584 0.10996 Eigenvalues --- 0.11245 0.12657 0.13840 0.15468 0.16799 Eigenvalues --- 0.17474 0.18887 0.22610 0.24461 0.25811 Eigenvalues --- 0.29559 0.30041 0.30756 0.32706 0.34018 Eigenvalues --- 0.34362 0.35142 0.35962 0.36579 0.36785 Eigenvalues --- 0.37614 0.38861 0.41391 0.42005 0.46328 Eigenvalues --- 0.49092 0.52079 0.68728 0.76259 0.80914 Eigenvalues --- 1.18929 1.19991 1.44367 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D72 D73 1 -0.48164 0.23716 0.20363 -0.18211 -0.18194 D38 D77 D76 D29 D66 1 -0.18144 0.18088 0.17741 0.17123 -0.16664 RFO step: Lambda0=4.993205248D-04 Lambda=-2.55773667D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04290607 RMS(Int)= 0.00374269 Iteration 2 RMS(Cart)= 0.00346375 RMS(Int)= 0.00148470 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00148469 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00148469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81005 0.00147 0.00000 0.00142 0.00182 2.81187 R2 2.64206 -0.00274 0.00000 -0.00811 -0.00918 2.63288 R3 2.07760 -0.00056 0.00000 0.00102 0.00102 2.07863 R4 2.86881 -0.00278 0.00000 0.00314 0.00317 2.87198 R5 2.11315 -0.00275 0.00000 -0.01014 -0.01014 2.10301 R6 2.16918 -0.00104 0.00000 -0.01594 -0.01594 2.15324 R7 2.83293 -0.00167 0.00000 -0.01408 -0.01452 2.81841 R8 2.09988 0.00105 0.00000 0.00579 0.00579 2.10568 R9 2.15384 0.00123 0.00000 -0.00756 -0.00756 2.14627 R10 4.92651 0.00124 0.00000 0.04176 0.04108 4.96759 R11 2.64906 0.00037 0.00000 -0.01014 -0.00928 2.63978 R12 2.08973 -0.00039 0.00000 -0.00622 -0.00633 2.08339 R13 3.89202 -0.00185 0.00000 0.08776 0.08790 3.97991 R14 4.09190 0.00379 0.00000 0.09976 0.10033 4.19223 R15 2.64717 -0.00244 0.00000 -0.00305 -0.00342 2.64376 R16 2.07956 0.00012 0.00000 0.00010 0.00010 2.07966 R17 2.07737 0.00016 0.00000 0.00042 0.00042 2.07779 R18 4.12646 0.00356 0.00000 0.08498 0.08550 4.21196 R19 2.80161 0.00010 0.00000 0.00320 0.00320 2.80481 R20 2.66939 0.00043 0.00000 -0.00175 -0.00178 2.66761 R21 2.30690 0.00013 0.00000 -0.00025 -0.00025 2.30665 R22 2.65935 0.00049 0.00000 -0.00610 -0.00608 2.65327 R23 2.06153 -0.00024 0.00000 0.00055 0.00055 2.06208 R24 2.82158 -0.00051 0.00000 -0.00194 -0.00193 2.81966 R25 2.05128 0.00181 0.00000 0.00461 0.00464 2.05591 R26 2.65696 0.00030 0.00000 0.00157 0.00155 2.65851 R27 2.30611 -0.00001 0.00000 -0.00008 -0.00008 2.30603 A1 2.01847 0.00221 0.00000 0.01701 0.01850 2.03697 A2 2.07345 -0.00157 0.00000 -0.00903 -0.01021 2.06324 A3 2.14449 -0.00099 0.00000 -0.00889 -0.00892 2.13557 A4 2.00701 -0.00321 0.00000 -0.02137 -0.02226 1.98475 A5 1.98771 0.00631 0.00000 0.10615 0.09547 2.08318 A6 1.77319 0.00069 0.00000 0.00762 0.00701 1.78020 A7 2.09350 -0.00813 0.00000 -0.16445 -0.16149 1.93201 A8 1.77896 0.00485 0.00000 0.06170 0.06320 1.84216 A9 1.74986 0.00236 0.00000 0.05594 0.05772 1.80758 A10 1.94266 0.00039 0.00000 0.01074 0.01060 1.95326 A11 2.09023 -0.00347 0.00000 -0.05113 -0.05307 2.03716 A12 1.81808 0.00178 0.00000 0.03256 0.03237 1.85044 A13 1.97826 -0.00190 0.00000 -0.01927 -0.02004 1.95822 A14 2.01726 -0.00109 0.00000 -0.02417 -0.02577 1.99149 A15 1.77374 0.00127 0.00000 0.01341 0.01267 1.78641 A16 1.76654 0.00295 0.00000 0.04604 0.04706 1.81359 A17 1.20103 -0.00376 0.00000 -0.07550 -0.07681 1.12421 A18 2.46441 0.00093 0.00000 0.00223 0.00048 2.46489 A19 2.07935 0.00125 0.00000 0.01184 0.01179 2.09114 A20 2.00833 0.00001 0.00000 0.00428 0.00392 2.01225 A21 1.72915 -0.00139 0.00000 -0.02058 -0.02080 1.70835 A22 2.11212 -0.00074 0.00000 -0.00388 -0.00411 2.10801 A23 1.67649 -0.00094 0.00000 -0.00107 -0.00027 1.67622 A24 2.18084 -0.00107 0.00000 -0.01327 -0.01225 2.16859 A25 1.69042 0.00112 0.00000 -0.00744 -0.00750 1.68292 A26 2.06643 -0.00152 0.00000 -0.00565 -0.00537 2.06106 A27 2.10202 0.00056 0.00000 0.00285 0.00267 2.10470 A28 2.08979 0.00081 0.00000 0.00543 0.00526 2.09505 A29 2.05016 -0.00120 0.00000 -0.00267 -0.00425 2.04591 A30 2.11380 0.00084 0.00000 0.00239 0.00316 2.11696 A31 2.10299 0.00005 0.00000 -0.00181 -0.00130 2.10169 A32 1.90130 -0.00001 0.00000 -0.00092 -0.00092 1.90038 A33 2.35796 -0.00011 0.00000 -0.00113 -0.00113 2.35683 A34 2.02382 0.00013 0.00000 0.00211 0.00210 2.02592 A35 1.87323 -0.00054 0.00000 0.00053 0.00054 1.87378 A36 2.13269 0.00030 0.00000 -0.00288 -0.00295 2.12973 A37 2.22048 -0.00026 0.00000 -0.00300 -0.00307 2.21741 A38 1.90934 -0.00259 0.00000 -0.01362 -0.01378 1.89557 A39 1.85951 -0.00081 0.00000 -0.00978 -0.00976 1.84975 A40 1.86349 0.00080 0.00000 0.00127 0.00118 1.86467 A41 2.19835 0.00137 0.00000 0.00542 0.00535 2.20371 A42 2.11697 -0.00190 0.00000 -0.00129 -0.00121 2.11576 A43 1.90167 -0.00051 0.00000 0.00015 0.00018 1.90185 A44 2.34770 0.00028 0.00000 0.00089 0.00087 2.34858 A45 2.03360 0.00023 0.00000 -0.00099 -0.00100 2.03260 A46 1.88436 0.00030 0.00000 -0.00064 -0.00066 1.88369 A47 0.94276 -0.00091 0.00000 -0.01575 -0.01571 0.92705 A48 1.48025 -0.00374 0.00000 -0.00966 -0.00971 1.47054 A49 1.58382 -0.00215 0.00000 -0.00888 -0.00908 1.57474 D1 -0.80974 -0.00264 0.00000 0.00945 0.00861 -0.80113 D2 2.96043 0.00746 0.00000 0.18283 0.18931 -3.13344 D3 1.09569 0.00219 0.00000 0.07764 0.07752 1.17321 D4 2.64608 -0.00131 0.00000 0.01396 0.01224 2.65832 D5 0.13306 0.00878 0.00000 0.18735 0.19294 0.32600 D6 -1.73168 0.00352 0.00000 0.08215 0.08115 -1.65053 D7 0.61594 0.00366 0.00000 0.02196 0.02329 0.63923 D8 -2.71736 0.00185 0.00000 0.00946 0.00960 -2.70776 D9 -2.85400 0.00219 0.00000 0.01749 0.01954 -2.83445 D10 0.09589 0.00038 0.00000 0.00499 0.00585 0.10174 D11 0.26922 -0.00056 0.00000 -0.02020 -0.02123 0.24799 D12 -2.16011 0.00516 0.00000 0.07118 0.06843 -2.09169 D13 2.16742 0.00193 0.00000 0.01564 0.01476 2.18218 D14 -0.79745 -0.00138 0.00000 -0.04498 -0.04581 -0.84326 D15 2.74146 -0.00563 0.00000 -0.09675 -0.09197 2.64949 D16 0.31213 0.00010 0.00000 -0.00538 -0.00231 0.30981 D17 -1.64353 -0.00314 0.00000 -0.06091 -0.05598 -1.69951 D18 1.67479 -0.00645 0.00000 -0.12153 -0.11655 1.55824 D19 -1.63273 -0.00287 0.00000 -0.05580 -0.05611 -1.68884 D20 2.22112 0.00285 0.00000 0.03557 0.03355 2.25467 D21 0.26546 -0.00038 0.00000 -0.01996 -0.02012 0.24534 D22 -2.69940 -0.00369 0.00000 -0.08058 -0.08069 -2.78009 D23 0.44657 0.00129 0.00000 0.00393 0.00473 0.45130 D24 -3.11761 0.00233 0.00000 0.03214 0.03264 -3.08496 D25 -1.33716 0.00288 0.00000 0.01427 0.01451 -1.32265 D26 2.90790 -0.00527 0.00000 -0.09599 -0.09498 2.81292 D27 -0.65628 -0.00423 0.00000 -0.06778 -0.06707 -0.72334 D28 1.12417 -0.00367 0.00000 -0.08565 -0.08520 1.03897 D29 -1.48018 -0.00150 0.00000 -0.04350 -0.04285 -1.52303 D30 1.23883 -0.00046 0.00000 -0.01529 -0.01493 1.22390 D31 3.01927 0.00010 0.00000 -0.03315 -0.03306 2.98621 D32 2.33556 0.00168 0.00000 0.02161 0.02130 2.35686 D33 0.68258 0.00146 0.00000 0.02318 0.02295 0.70553 D34 -1.95157 -0.00288 0.00000 -0.05340 -0.05379 -2.00536 D35 2.67863 -0.00309 0.00000 -0.05183 -0.05214 2.62649 D36 -0.53052 -0.00336 0.00000 -0.07590 -0.07539 -0.60590 D37 -2.18350 -0.00357 0.00000 -0.07433 -0.07373 -2.25723 D38 -0.68493 -0.00073 0.00000 0.02271 0.02251 -0.66241 D39 2.69536 -0.00015 0.00000 0.00960 0.00942 2.70478 D40 2.90499 -0.00205 0.00000 -0.00955 -0.00923 2.89576 D41 0.00209 -0.00148 0.00000 -0.02266 -0.02232 -0.02023 D42 1.12895 -0.00261 0.00000 0.00089 0.00079 1.12974 D43 -1.77396 -0.00203 0.00000 -0.01222 -0.01230 -1.78626 D44 1.25373 -0.00104 0.00000 0.00225 0.00214 1.25586 D45 -1.64918 -0.00046 0.00000 -0.01086 -0.01095 -1.66013 D46 0.94037 0.00016 0.00000 0.00771 0.00779 0.94816 D47 2.94867 -0.00061 0.00000 -0.00267 -0.00247 2.94620 D48 -1.16886 -0.00059 0.00000 0.00022 0.00011 -1.16875 D49 0.83944 -0.00136 0.00000 -0.01017 -0.01015 0.82929 D50 2.97945 0.00014 0.00000 0.00592 0.00586 2.98531 D51 -1.29544 -0.00063 0.00000 -0.00446 -0.00439 -1.29983 D52 0.12312 -0.00170 0.00000 -0.03115 -0.03170 0.09142 D53 -2.82801 0.00001 0.00000 -0.01922 -0.01865 -2.84666 D54 3.02774 -0.00230 0.00000 -0.01849 -0.01903 3.00871 D55 0.07661 -0.00060 0.00000 -0.00655 -0.00599 0.07062 D56 -0.00734 -0.00079 0.00000 -0.00526 -0.00525 -0.01259 D57 -2.81654 0.00068 0.00000 0.01032 0.01032 -2.80621 D58 3.11721 -0.00029 0.00000 -0.00023 -0.00023 3.11698 D59 0.30801 0.00117 0.00000 0.01535 0.01535 0.32336 D60 0.02773 -0.00004 0.00000 -0.00271 -0.00272 0.02501 D61 -3.10049 -0.00042 0.00000 -0.00663 -0.00664 -3.10713 D62 1.99100 -0.00058 0.00000 -0.00701 -0.00696 1.98404 D63 -0.01474 0.00123 0.00000 0.01051 0.01052 -0.00423 D64 -2.68021 0.00124 0.00000 -0.00032 -0.00038 -2.68059 D65 -1.50474 -0.00200 0.00000 -0.02353 -0.02347 -1.52821 D66 2.77271 -0.00019 0.00000 -0.00600 -0.00599 2.76672 D67 0.10724 -0.00019 0.00000 -0.01684 -0.01689 0.09035 D68 -2.00674 0.00168 0.00000 0.00731 0.00739 -1.99935 D69 1.15826 0.00155 0.00000 0.00447 0.00455 1.16280 D70 0.03234 -0.00130 0.00000 -0.01253 -0.01254 0.01979 D71 -3.08586 -0.00143 0.00000 -0.01537 -0.01539 -3.10124 D72 2.72481 -0.00027 0.00000 -0.00013 -0.00018 2.72463 D73 -0.39338 -0.00040 0.00000 -0.00297 -0.00303 -0.39641 D74 -1.30131 0.00162 0.00000 0.00280 0.00277 -1.29854 D75 -2.23955 0.00258 0.00000 0.01838 0.01825 -2.22129 D76 2.37961 0.00080 0.00000 -0.01048 -0.01050 2.36911 D77 1.44137 0.00176 0.00000 0.00510 0.00498 1.44635 D78 -0.03690 0.00082 0.00000 0.00926 0.00926 -0.02764 D79 3.08604 0.00092 0.00000 0.01155 0.01155 3.09759 Item Value Threshold Converged? Maximum Force 0.008784 0.000450 NO RMS Force 0.002321 0.000300 NO Maximum Displacement 0.296517 0.001800 NO RMS Displacement 0.043331 0.001200 NO Predicted change in Energy=-1.299312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530970 -1.102190 2.086116 2 6 0 0.720659 -0.590543 2.707179 3 6 0 0.842270 0.924104 2.678891 4 6 0 -0.455105 1.580569 2.346830 5 6 0 -1.656738 0.927109 2.630423 6 6 0 -1.714453 -0.457664 2.439852 7 1 0 1.718282 1.346337 2.134896 8 1 0 1.692311 -1.068004 2.449511 9 1 0 0.570504 -0.864480 3.802964 10 1 0 -0.518458 -2.109755 1.645013 11 1 0 -0.417776 2.678694 2.256263 12 1 0 -2.582815 1.500722 2.786850 13 1 0 -2.684738 -0.971235 2.378782 14 1 0 1.008630 1.245405 3.755478 15 6 0 -1.564396 -0.726663 -0.490945 16 6 0 -0.303041 -0.208586 0.095193 17 6 0 -0.463978 1.173857 0.280415 18 6 0 -1.834100 1.517693 -0.200107 19 8 0 -2.473899 0.343119 -0.636198 20 1 0 0.637498 -0.756873 0.021076 21 1 0 0.330084 1.917307 0.299510 22 8 0 -2.470274 2.553887 -0.303627 23 8 0 -1.958103 -1.820084 -0.864243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487978 0.000000 3 C 2.518539 1.519785 0.000000 4 C 2.696465 2.495196 1.491439 0.000000 5 C 2.383628 2.821557 2.499480 1.396910 0.000000 6 C 1.393261 2.453343 2.916034 2.397708 1.399015 7 H 3.325177 2.252613 1.114276 2.196223 3.436868 8 H 2.253044 1.112866 2.178000 3.411287 3.902479 9 H 2.053611 1.139444 2.129889 3.024973 3.089539 10 H 1.099961 2.229711 3.482066 3.757001 3.389581 11 H 3.786403 3.491027 2.201117 1.102485 2.177859 12 H 3.387661 3.910586 3.474960 2.174199 1.100508 13 H 2.177503 3.442311 4.015241 3.388804 2.173435 14 H 3.266242 2.133673 1.135759 2.058918 2.910541 15 C 2.801827 3.932939 4.308704 3.821887 3.533614 16 C 2.194141 2.831312 3.044703 2.879942 3.090257 17 C 2.906103 3.225781 2.742507 2.106078 2.646903 18 C 3.713321 4.407240 3.975416 2.896976 2.896920 19 O 3.643472 4.717531 4.724864 3.808579 3.417545 20 H 2.397697 2.692532 3.151443 3.473694 3.861089 21 H 3.612581 3.498390 2.628734 2.218431 3.218868 22 O 4.778982 5.397633 4.746003 3.468887 3.452085 23 O 3.355100 4.630615 5.284548 4.912681 4.455399 6 7 8 9 10 6 C 0.000000 7 H 3.889870 0.000000 8 H 3.461019 2.434893 0.000000 9 H 2.691580 2.997926 1.769664 0.000000 10 H 2.188968 4.145789 2.572928 2.719062 0.000000 11 H 3.398796 2.520446 4.304365 3.990371 4.828354 12 H 2.170192 4.352966 4.998886 4.070637 4.312877 13 H 1.099517 4.981688 4.378691 3.554756 2.554881 14 H 3.470806 1.772027 2.743143 2.155417 4.247723 15 C 2.946940 4.687041 4.401016 4.797338 2.751227 16 C 2.748008 3.265566 3.203567 3.865339 2.462274 17 C 2.981395 2.868991 3.792163 4.199205 3.556291 18 C 3.299353 4.254530 5.112913 5.242275 4.277121 19 O 3.268042 5.124431 5.373098 5.516597 3.878694 20 H 3.386987 3.171722 2.665844 3.784012 2.409086 21 H 3.794955 2.371022 3.923041 4.479993 4.329854 22 O 4.143353 4.994855 6.166439 6.147816 5.418149 23 O 3.582262 5.704110 4.987195 5.393501 2.907379 11 12 13 14 15 11 H 0.000000 12 H 2.521217 0.000000 13 H 4.298385 2.507485 0.000000 14 H 2.517260 3.728525 4.522140 0.000000 15 C 4.523090 4.091744 3.090359 5.342436 0.000000 16 C 3.608291 3.919709 3.386576 4.151175 1.484243 17 C 2.484077 3.298261 3.733141 3.774885 2.327637 18 C 3.063927 3.079411 3.683615 4.878719 2.279136 19 O 4.248398 3.615131 3.295768 5.677054 1.411640 20 H 4.232349 4.807978 4.079459 4.253541 2.260844 21 H 2.228875 3.852971 4.664355 3.585470 3.347305 22 O 3.283498 3.266936 4.434839 5.503746 3.408476 23 O 5.687632 4.974786 3.430124 6.288127 1.220625 16 17 18 19 20 16 C 0.000000 17 C 1.404050 0.000000 18 C 2.326238 1.492099 0.000000 19 O 2.356254 2.360103 1.406821 0.000000 20 H 1.091204 2.237906 3.366210 3.364934 0.000000 21 H 2.227558 1.087942 2.256768 3.349021 2.706154 22 O 3.533724 2.504158 1.220299 2.235646 4.552451 23 O 2.501334 3.536429 3.405467 2.235508 2.941318 21 22 23 21 H 0.000000 22 O 2.934453 0.000000 23 O 4.534117 4.439395 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 -1.219723 1.331894 0.414481 2 6 0 -2.429410 0.887252 -0.329179 3 6 0 -2.426026 -0.593208 -0.672652 4 6 0 -1.387941 -1.340244 0.094621 5 6 0 -0.951809 -0.852953 1.329002 6 6 0 -0.808514 0.530747 1.477612 7 1 0 -2.469831 -0.856663 -1.754448 8 1 0 -2.792107 1.490203 -1.191369 9 1 0 -3.248819 1.017730 0.451767 10 1 0 -0.899295 2.378735 0.307876 11 1 0 -1.298984 -2.410964 -0.152600 12 1 0 -0.529263 -1.534622 2.082593 13 1 0 -0.218561 0.943242 2.308720 14 1 0 -3.391744 -1.015410 -0.249471 15 6 0 1.494383 1.144995 -0.255541 16 6 0 0.307901 0.698986 -1.027755 17 6 0 0.294414 -0.704753 -1.001462 18 6 0 1.485394 -1.133699 -0.211571 19 8 0 2.170639 0.009112 0.239611 20 1 0 -0.189455 1.347807 -1.750524 21 1 0 -0.152447 -1.358092 -1.747842 22 8 0 1.969500 -2.212449 0.090208 23 8 0 1.989672 2.226328 0.018928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2734557 0.8431698 0.6413121 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 468.1298197257 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002983 0.001374 0.003789 Ang= -0.57 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) = -0.397745904464E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 0.006423749 -0.002164367 -0.008743525 2 6 0.000111323 0.002075529 0.016187914 3 6 -0.009959617 0.005959434 0.018377696 4 6 -0.002225946 0.001892980 0.000958567 5 6 -0.001594075 0.001048450 -0.003626457 6 6 0.000355519 -0.000325356 -0.002619448 7 1 -0.002287462 -0.005602186 -0.008716276 8 1 -0.003517616 -0.003497476 -0.012653711 9 1 0.003764598 -0.001439228 -0.000370861 10 1 -0.001460204 -0.002785713 0.005389238 11 1 -0.002283031 0.001012352 0.002612637 12 1 0.000178529 0.000306935 0.000536659 13 1 -0.000037941 -0.000494107 0.001396851 14 1 0.005065684 -0.000019594 0.000002581 15 6 -0.000286889 0.000361758 -0.001164934 16 6 -0.000544686 -0.000671197 0.005335558 17 6 0.003286619 -0.000130468 -0.003533121 18 6 0.000307876 0.000591467 0.000470017 19 8 0.000225675 -0.000100504 -0.000761610 20 1 0.000334072 0.000662732 -0.001935776 21 1 0.004413698 0.003609012 -0.007984395 22 8 -0.000231503 -0.000133831 0.000335396 23 8 -0.000038371 -0.000156623 0.000507000 ------------------------------------------------------------------- Cartesian Forces: Max 0.018377696 RMS 0.004576149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007618247 RMS 0.001712533 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 --- -0.04409 0.00034 0.00205 0.00408 0.00613 Eigenvalues --- 0.01089 0.01237 0.01280 0.01433 0.01727 Eigenvalues --- 0.01939 0.02106 0.02463 0.02614 0.03076 Eigenvalues --- 0.03114 0.03295 0.03731 0.04445 0.04756 Eigenvalues --- 0.05420 0.06145 0.06768 0.07324 0.08200 Eigenvalues --- 0.08825 0.09216 0.09817 0.10594 0.11033 Eigenvalues --- 0.11232 0.12659 0.14068 0.15494 0.16845 Eigenvalues --- 0.17482 0.18842 0.22596 0.24470 0.25825 Eigenvalues --- 0.29543 0.30096 0.30735 0.32740 0.34004 Eigenvalues --- 0.34358 0.35144 0.35931 0.36580 0.36787 Eigenvalues --- 0.37686 0.38871 0.41387 0.41982 0.46505 Eigenvalues --- 0.48937 0.52055 0.68573 0.76262 0.80970 Eigenvalues --- 1.18930 1.19991 1.44236 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D38 D29 1 -0.48886 0.23371 0.20390 -0.18548 0.17989 D72 D73 D76 D77 R14 1 -0.17863 -0.17748 0.17710 0.17563 -0.16470 RFO step: Lambda0=8.831551620D-05 Lambda=-1.64614994D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.04300420 RMS(Int)= 0.00278790 Iteration 2 RMS(Cart)= 0.00254899 RMS(Int)= 0.00119100 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00119099 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81187 -0.00117 0.00000 0.00085 0.00088 2.81275 R2 2.63288 0.00199 0.00000 0.01003 0.01033 2.64321 R3 2.07863 0.00037 0.00000 0.00342 0.00342 2.08205 R4 2.87198 0.00411 0.00000 0.00359 0.00433 2.87631 R5 2.10301 0.00136 0.00000 0.00687 0.00687 2.10988 R6 2.15324 -0.00051 0.00000 -0.00601 -0.00601 2.14723 R7 2.81841 0.00247 0.00000 -0.00623 -0.00628 2.81213 R8 2.10568 0.00033 0.00000 0.01043 0.01043 2.11610 R9 2.14627 0.00074 0.00000 -0.01353 -0.01353 2.13274 R10 4.96759 0.00358 0.00000 0.08410 0.08376 5.05135 R11 2.63978 0.00085 0.00000 -0.00064 -0.00155 2.63823 R12 2.08339 0.00126 0.00000 0.00079 0.00048 2.08387 R13 3.97991 0.00054 0.00000 -0.00311 -0.00329 3.97662 R14 4.19223 0.00261 0.00000 0.09106 0.09106 4.28329 R15 2.64376 0.00408 0.00000 0.00509 0.00454 2.64830 R16 2.07966 0.00009 0.00000 -0.00058 -0.00058 2.07908 R17 2.07779 0.00019 0.00000 0.00067 0.00067 2.07845 R18 4.21196 0.00195 0.00000 0.09175 0.09278 4.30474 R19 2.80481 0.00044 0.00000 0.00296 0.00301 2.80782 R20 2.66761 0.00002 0.00000 -0.00209 -0.00217 2.66544 R21 2.30665 0.00000 0.00000 0.00045 0.00045 2.30709 R22 2.65327 -0.00066 0.00000 0.00568 0.00579 2.65906 R23 2.06208 0.00009 0.00000 0.00011 0.00011 2.06219 R24 2.81966 -0.00021 0.00000 0.00078 0.00079 2.82045 R25 2.05591 -0.00042 0.00000 0.00208 0.00191 2.05783 R26 2.65851 0.00026 0.00000 0.00086 0.00076 2.65927 R27 2.30603 -0.00002 0.00000 -0.00013 -0.00013 2.30590 A1 2.03697 -0.00115 0.00000 0.00979 0.00935 2.04632 A2 2.06324 0.00053 0.00000 -0.00916 -0.00912 2.05412 A3 2.13557 0.00018 0.00000 -0.01663 -0.01768 2.11789 A4 1.98475 0.00072 0.00000 -0.02402 -0.02377 1.96097 A5 2.08318 -0.00762 0.00000 -0.14134 -0.13936 1.94382 A6 1.78020 0.00198 0.00000 0.02878 0.02922 1.80942 A7 1.93201 0.00507 0.00000 0.07877 0.07117 2.00318 A8 1.84216 -0.00078 0.00000 0.04436 0.04316 1.88532 A9 1.80758 0.00108 0.00000 0.04120 0.03796 1.84554 A10 1.95326 0.00126 0.00000 0.03749 0.03691 1.99017 A11 2.03716 -0.00165 0.00000 -0.09176 -0.09159 1.94557 A12 1.85044 -0.00083 0.00000 0.01966 0.01658 1.86703 A13 1.95822 0.00071 0.00000 -0.00172 -0.00334 1.95488 A14 1.99149 -0.00207 0.00000 -0.03485 -0.03907 1.95242 A15 1.78641 0.00197 0.00000 0.04489 0.04509 1.83149 A16 1.81359 0.00207 0.00000 0.05230 0.05339 1.86698 A17 1.12421 -0.00322 0.00000 -0.08829 -0.08906 1.03515 A18 2.46489 0.00058 0.00000 -0.00152 -0.00382 2.46107 A19 2.09114 -0.00157 0.00000 -0.01320 -0.01252 2.07862 A20 2.01225 0.00093 0.00000 0.00191 0.00116 2.01341 A21 1.70835 -0.00055 0.00000 -0.00149 -0.00143 1.70691 A22 2.10801 0.00088 0.00000 0.00770 0.00787 2.11588 A23 1.67622 0.00047 0.00000 0.00710 0.00669 1.68292 A24 2.16859 0.00022 0.00000 0.00037 -0.00045 2.16814 A25 1.68292 -0.00056 0.00000 0.00328 0.00325 1.68617 A26 2.06106 0.00009 0.00000 -0.00895 -0.00924 2.05182 A27 2.10470 -0.00023 0.00000 0.00525 0.00540 2.11010 A28 2.09505 0.00036 0.00000 0.00684 0.00692 2.10196 A29 2.04591 0.00170 0.00000 0.01555 0.01623 2.06214 A30 2.11696 -0.00092 0.00000 -0.00765 -0.00832 2.10865 A31 2.10169 -0.00051 0.00000 -0.00191 -0.00230 2.09939 A32 1.90038 0.00002 0.00000 0.00272 0.00281 1.90319 A33 2.35683 -0.00019 0.00000 -0.00337 -0.00342 2.35341 A34 2.02592 0.00017 0.00000 0.00069 0.00064 2.02656 A35 1.87378 -0.00027 0.00000 -0.00434 -0.00447 1.86930 A36 2.12973 0.00015 0.00000 -0.00551 -0.00613 2.12360 A37 2.21741 -0.00023 0.00000 -0.00706 -0.00753 2.20987 A38 1.89557 -0.00096 0.00000 -0.02848 -0.02919 1.86638 A39 1.84975 -0.00063 0.00000 -0.00636 -0.00603 1.84371 A40 1.86467 0.00056 0.00000 0.00195 0.00188 1.86654 A41 2.20371 -0.00010 0.00000 0.01218 0.01213 2.21583 A42 2.11576 -0.00037 0.00000 -0.02264 -0.02268 2.09308 A43 1.90185 -0.00026 0.00000 -0.00084 -0.00081 1.90104 A44 2.34858 0.00027 0.00000 0.00136 0.00134 2.34991 A45 2.03260 -0.00001 0.00000 -0.00042 -0.00044 2.03216 A46 1.88369 -0.00004 0.00000 0.00082 0.00075 1.88444 A47 0.92705 0.00043 0.00000 -0.01963 -0.01953 0.90752 A48 1.47054 -0.00116 0.00000 -0.04476 -0.04427 1.42627 A49 1.57474 -0.00075 0.00000 -0.04337 -0.04355 1.53119 D1 -0.80113 0.00163 0.00000 0.04008 0.04091 -0.76022 D2 -3.13344 0.00127 0.00000 0.10280 0.09813 -3.03531 D3 1.17321 0.00214 0.00000 0.09827 0.09777 1.27098 D4 2.65832 0.00299 0.00000 0.09507 0.09651 2.75482 D5 0.32600 0.00263 0.00000 0.15780 0.15373 0.47973 D6 -1.65053 0.00350 0.00000 0.15327 0.15336 -1.49716 D7 0.63923 -0.00051 0.00000 -0.00040 -0.00184 0.63739 D8 -2.70776 0.00090 0.00000 0.03206 0.03144 -2.67632 D9 -2.83445 -0.00189 0.00000 -0.05611 -0.05765 -2.89211 D10 0.10174 -0.00047 0.00000 -0.02364 -0.02437 0.07737 D11 0.24799 -0.00029 0.00000 -0.03956 -0.03983 0.20816 D12 -2.09169 0.00325 0.00000 0.06905 0.06851 -2.02318 D13 2.18218 0.00215 0.00000 0.04092 0.04252 2.22470 D14 -0.84326 -0.00061 0.00000 -0.05719 -0.05647 -0.89973 D15 2.64949 -0.00564 0.00000 -0.19396 -0.19694 2.45255 D16 0.30981 -0.00210 0.00000 -0.08535 -0.08861 0.22121 D17 -1.69951 -0.00320 0.00000 -0.11348 -0.11459 -1.81410 D18 1.55824 -0.00595 0.00000 -0.21159 -0.21359 1.34465 D19 -1.68884 -0.00252 0.00000 -0.08814 -0.08810 -1.77694 D20 2.25467 0.00101 0.00000 0.02047 0.02024 2.27490 D21 0.24534 -0.00009 0.00000 -0.00766 -0.00575 0.23960 D22 -2.78009 -0.00284 0.00000 -0.10577 -0.10475 -2.88484 D23 0.45130 -0.00047 0.00000 0.01969 0.01993 0.47123 D24 -3.08496 0.00040 0.00000 0.01224 0.01294 -3.07202 D25 -1.32265 -0.00029 0.00000 0.01564 0.01615 -1.30650 D26 2.81292 -0.00376 0.00000 -0.11452 -0.11386 2.69906 D27 -0.72334 -0.00289 0.00000 -0.12197 -0.12085 -0.84420 D28 1.03897 -0.00358 0.00000 -0.11857 -0.11764 0.92133 D29 -1.52303 -0.00108 0.00000 -0.04218 -0.04299 -1.56602 D30 1.22390 -0.00020 0.00000 -0.04963 -0.04998 1.17391 D31 2.98621 -0.00089 0.00000 -0.04624 -0.04677 2.93944 D32 2.35686 0.00060 0.00000 0.04558 0.04575 2.40261 D33 0.70553 0.00073 0.00000 0.06303 0.06330 0.76883 D34 -2.00536 -0.00236 0.00000 -0.08119 -0.08335 -2.08872 D35 2.62649 -0.00224 0.00000 -0.06375 -0.06581 2.56068 D36 -0.60590 -0.00349 0.00000 -0.10777 -0.10700 -0.71290 D37 -2.25723 -0.00336 0.00000 -0.09032 -0.08945 -2.34668 D38 -0.66241 0.00164 0.00000 0.01323 0.01359 -0.64882 D39 2.70478 0.00048 0.00000 -0.00319 -0.00307 2.70170 D40 2.89576 0.00075 0.00000 0.02278 0.02292 2.91868 D41 -0.02023 -0.00041 0.00000 0.00635 0.00625 -0.01398 D42 1.12974 0.00091 0.00000 0.01269 0.01296 1.14270 D43 -1.78626 -0.00024 0.00000 -0.00374 -0.00370 -1.78996 D44 1.25586 0.00042 0.00000 0.00901 0.00892 1.26478 D45 -1.66013 -0.00073 0.00000 -0.00742 -0.00775 -1.66788 D46 0.94816 -0.00068 0.00000 0.01727 0.01754 0.96569 D47 2.94620 -0.00080 0.00000 0.00301 0.00357 2.94977 D48 -1.16875 0.00094 0.00000 0.02958 0.02923 -1.13952 D49 0.82929 0.00082 0.00000 0.01532 0.01526 0.84455 D50 2.98531 0.00006 0.00000 0.01963 0.01913 3.00445 D51 -1.29983 -0.00006 0.00000 0.00537 0.00516 -1.29467 D52 0.09142 -0.00036 0.00000 -0.01042 -0.01037 0.08106 D53 -2.84666 -0.00171 0.00000 -0.04185 -0.04270 -2.88936 D54 3.00871 0.00071 0.00000 0.00572 0.00603 3.01474 D55 0.07062 -0.00064 0.00000 -0.02571 -0.02631 0.04432 D56 -0.01259 -0.00041 0.00000 -0.00739 -0.00731 -0.01990 D57 -2.80621 0.00060 0.00000 0.03928 0.03940 -2.76681 D58 3.11698 -0.00017 0.00000 -0.00362 -0.00365 3.11333 D59 0.32336 0.00084 0.00000 0.04305 0.04307 0.36643 D60 0.02501 -0.00001 0.00000 -0.00332 -0.00341 0.02160 D61 -3.10713 -0.00019 0.00000 -0.00625 -0.00626 -3.11339 D62 1.98404 -0.00028 0.00000 -0.00567 -0.00536 1.97868 D63 -0.00423 0.00063 0.00000 0.01441 0.01437 0.01015 D64 -2.68059 0.00050 0.00000 0.03996 0.04012 -2.64047 D65 -1.52821 -0.00127 0.00000 -0.05494 -0.05466 -1.58286 D66 2.76672 -0.00036 0.00000 -0.03486 -0.03492 2.73180 D67 0.09035 -0.00048 0.00000 -0.00931 -0.00917 0.08118 D68 -1.99935 0.00048 0.00000 0.01767 0.01815 -1.98119 D69 1.16280 0.00056 0.00000 0.01120 0.01152 1.17433 D70 0.01979 -0.00065 0.00000 -0.01699 -0.01703 0.00277 D71 -3.10124 -0.00057 0.00000 -0.02346 -0.02366 -3.12490 D72 2.72463 -0.00046 0.00000 -0.03017 -0.02998 2.69465 D73 -0.39641 -0.00038 0.00000 -0.03664 -0.03661 -0.43302 D74 -1.29854 0.00075 0.00000 -0.00730 -0.00720 -1.30573 D75 -2.22129 0.00032 0.00000 0.01052 0.00957 -2.21172 D76 2.36911 0.00037 0.00000 0.01394 0.01406 2.38317 D77 1.44635 -0.00006 0.00000 0.03176 0.03083 1.47718 D78 -0.02764 0.00040 0.00000 0.01234 0.01241 -0.01523 D79 3.09759 0.00034 0.00000 0.01751 0.01771 3.11530 Item Value Threshold Converged? Maximum Force 0.007618 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.266556 0.001800 NO RMS Displacement 0.043266 0.001200 NO Predicted change in Energy=-1.090863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512339 -1.105878 2.102340 2 6 0 0.736593 -0.585666 2.722833 3 6 0 0.799751 0.935041 2.709503 4 6 0 -0.486348 1.591798 2.350196 5 6 0 -1.685194 0.926935 2.614376 6 6 0 -1.708931 -0.462840 2.435669 7 1 0 1.647435 1.304584 2.077992 8 1 0 1.639569 -1.095075 2.308455 9 1 0 0.660508 -0.924862 3.804615 10 1 0 -0.503781 -2.140822 1.724558 11 1 0 -0.448353 2.690718 2.266758 12 1 0 -2.621483 1.486292 2.759028 13 1 0 -2.667466 -1.000823 2.396932 14 1 0 1.009269 1.265371 3.768142 15 6 0 -1.560302 -0.709782 -0.464733 16 6 0 -0.302031 -0.201959 0.140725 17 6 0 -0.444703 1.190459 0.284907 18 6 0 -1.803865 1.543167 -0.220942 19 8 0 -2.449055 0.369305 -0.652282 20 1 0 0.635133 -0.755724 0.063743 21 1 0 0.349958 1.934878 0.271625 22 8 0 -2.430356 2.583251 -0.342186 23 8 0 -1.962617 -1.805643 -0.822131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488443 0.000000 3 C 2.501115 1.522076 0.000000 4 C 2.709163 2.525033 1.488114 0.000000 5 C 2.402103 2.857407 2.486778 1.396089 0.000000 6 C 1.398728 2.465388 2.884882 2.392394 1.401419 7 H 3.236595 2.195107 1.119793 2.170165 3.396578 8 H 2.161783 1.116500 2.233272 3.426449 3.903353 9 H 2.075109 1.136265 2.162846 3.124771 3.216853 10 H 1.101772 2.225666 3.482850 3.784729 3.405678 11 H 3.800694 3.513800 2.199134 1.102738 2.182096 12 H 3.405741 3.946009 3.465714 2.176482 1.100200 13 H 2.177703 3.444732 3.983323 3.388383 2.174487 14 H 3.273073 2.143213 1.128598 2.086623 2.950567 15 C 2.800890 3.930866 4.283815 3.791368 3.489320 16 C 2.170077 2.809493 3.017501 2.851894 3.050655 17 C 2.929301 3.239377 2.737256 2.104335 2.652299 18 C 3.752748 4.433019 3.966880 2.889457 2.903938 19 O 3.676272 4.738324 4.709182 3.789667 3.400807 20 H 2.365413 2.666453 3.144173 3.463588 3.836794 21 H 3.652570 3.537095 2.673057 2.266620 3.262863 22 O 4.823295 5.428253 4.739514 3.465698 3.469857 23 O 3.338489 4.619615 5.254946 4.877051 4.399264 6 7 8 9 10 6 C 0.000000 7 H 3.810107 0.000000 8 H 3.410038 2.410713 0.000000 9 H 2.775197 2.987588 1.796115 0.000000 10 H 2.184877 4.077189 2.455295 2.675961 0.000000 11 H 3.400370 2.519787 4.323585 4.082524 4.862184 12 H 2.176333 4.326718 5.002303 4.204567 4.325591 13 H 1.099871 4.902550 4.308974 3.614243 2.536378 14 H 3.485801 1.807042 2.845992 2.218126 4.250612 15 C 2.914688 4.562094 4.251847 4.817219 2.820834 16 C 2.704477 3.134182 3.044096 3.856574 2.511657 17 C 2.992899 2.757757 3.696296 4.252579 3.629534 18 C 3.330264 4.153732 5.021494 5.326295 4.364282 19 O 3.282634 5.011025 5.256160 5.586429 3.966635 20 H 3.347604 3.053984 2.482495 3.744780 2.444162 21 H 3.830295 2.311640 3.872000 4.555938 4.410353 22 O 4.185164 4.911276 6.092641 6.249501 5.504542 23 O 3.532809 5.578234 4.825062 5.391042 2.954009 11 12 13 14 15 11 H 0.000000 12 H 2.532877 0.000000 13 H 4.309163 2.513756 0.000000 14 H 2.531883 3.774848 4.531471 0.000000 15 C 4.501209 4.042459 3.082149 5.331150 0.000000 16 C 3.592912 3.884014 3.365106 4.126830 1.485837 17 C 2.485665 3.308649 3.768692 3.775258 2.327539 18 C 3.056622 3.090623 3.751128 4.889139 2.279153 19 O 4.232324 3.593664 3.350024 5.683580 1.410491 20 H 4.231451 4.785054 4.051050 4.236434 2.258614 21 H 2.277971 3.901007 4.715943 3.620575 3.344480 22 O 3.278182 3.295053 4.517143 5.519296 3.408237 23 O 5.661404 4.908730 3.392184 6.271669 1.220860 16 17 18 19 20 16 C 0.000000 17 C 1.407115 0.000000 18 C 2.330617 1.492516 0.000000 19 O 2.359007 2.360094 1.407223 0.000000 20 H 1.091264 2.236646 3.363726 3.360149 0.000000 21 H 2.237923 1.088955 2.243883 3.337529 2.713646 22 O 3.538413 2.505181 1.220232 2.235635 4.550907 23 O 2.501287 3.536413 3.406047 2.235144 2.938607 21 22 23 21 H 0.000000 22 O 2.920154 0.000000 23 O 4.531644 4.439765 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 -1.281419 1.314475 0.376936 2 6 0 -2.467818 0.812548 -0.368712 3 6 0 -2.395771 -0.685045 -0.630891 4 6 0 -1.327157 -1.383375 0.133886 5 6 0 -0.903624 -0.848177 1.351772 6 6 0 -0.832353 0.547469 1.456973 7 1 0 -2.337159 -0.906966 -1.726907 8 1 0 -2.674765 1.436129 -1.271425 9 1 0 -3.332832 1.003630 0.342861 10 1 0 -1.042713 2.387116 0.297173 11 1 0 -1.210248 -2.456690 -0.090522 12 1 0 -0.453443 -1.489014 2.124498 13 1 0 -0.289246 1.013773 2.292024 14 1 0 -3.361670 -1.132077 -0.255478 15 6 0 1.444563 1.174710 -0.251133 16 6 0 0.264379 0.687654 -1.011169 17 6 0 0.316314 -0.718456 -0.999742 18 6 0 1.527224 -1.102678 -0.216368 19 8 0 2.173144 0.065985 0.227807 20 1 0 -0.241408 1.314344 -1.747577 21 1 0 -0.077684 -1.394341 -1.757216 22 8 0 2.049663 -2.161983 0.090057 23 8 0 1.896585 2.274666 0.025043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2722844 0.8473185 0.6418074 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 468.2817952285 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.006414 0.000839 -0.015470 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.469998736460E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 -0.005202559 0.003193166 -0.005734641 2 6 -0.007655137 -0.004445835 0.006451136 3 6 0.005866464 -0.002099389 0.007124916 4 6 -0.001547096 0.000596953 -0.001933101 5 6 -0.003650629 -0.008175654 -0.003544573 6 6 -0.000568755 0.003915719 0.000952192 7 1 -0.001396709 -0.000873213 -0.001876213 8 1 0.001749343 0.005778523 -0.003939481 9 1 0.004419783 0.001408841 -0.001906775 10 1 -0.001127535 -0.000471937 0.002879593 11 1 -0.002257571 0.000483193 0.002395332 12 1 0.000160381 -0.000208561 0.000348881 13 1 -0.000123685 -0.000041002 0.000511346 14 1 0.003888563 0.001256958 -0.000074994 15 6 0.000037937 -0.000384268 -0.000833461 16 6 0.000222159 -0.004683248 0.004413699 17 6 0.001143400 0.003293601 0.003121418 18 6 0.000639532 -0.000847256 0.000719918 19 8 0.000051198 -0.000018260 -0.000539847 20 1 0.000979747 0.000598036 -0.002971195 21 1 0.004553041 0.001682706 -0.005965641 22 8 -0.000112069 -0.000016026 0.000062841 23 8 -0.000069804 0.000056951 0.000338648 ------------------------------------------------------------------- Cartesian Forces: Max 0.008175654 RMS 0.003075079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006471568 RMS 0.001617924 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 --- -0.04471 0.00183 0.00185 0.00471 0.00596 Eigenvalues --- 0.01096 0.01227 0.01291 0.01422 0.01783 Eigenvalues --- 0.01972 0.02120 0.02461 0.02702 0.03062 Eigenvalues --- 0.03120 0.03375 0.03952 0.04581 0.05023 Eigenvalues --- 0.05411 0.06062 0.06720 0.07458 0.08025 Eigenvalues --- 0.08654 0.09408 0.09875 0.10463 0.11025 Eigenvalues --- 0.11310 0.12661 0.14163 0.15496 0.16887 Eigenvalues --- 0.17479 0.18803 0.22646 0.24418 0.25836 Eigenvalues --- 0.29522 0.30068 0.30725 0.32714 0.33930 Eigenvalues --- 0.34335 0.35133 0.35937 0.36577 0.36794 Eigenvalues --- 0.37704 0.38859 0.41410 0.41924 0.46855 Eigenvalues --- 0.49078 0.52052 0.68761 0.76291 0.80955 Eigenvalues --- 1.18918 1.19983 1.43666 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D73 D38 1 -0.48383 0.24156 0.20619 -0.18004 -0.17883 D72 D76 D77 D29 D66 1 -0.17881 0.17779 0.17388 0.16883 -0.16807 RFO step: Lambda0=3.171843300D-04 Lambda=-9.50708780D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.05231570 RMS(Int)= 0.00281506 Iteration 2 RMS(Cart)= 0.00289654 RMS(Int)= 0.00075674 Iteration 3 RMS(Cart)= 0.00001125 RMS(Int)= 0.00075663 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81275 0.00535 0.00000 0.00016 0.00064 2.81339 R2 2.64321 -0.00198 0.00000 -0.01292 -0.01379 2.62942 R3 2.08205 -0.00055 0.00000 -0.00070 -0.00070 2.08135 R4 2.87631 -0.00264 0.00000 0.00453 0.00485 2.88115 R5 2.10988 0.00024 0.00000 0.01352 0.01352 2.12340 R6 2.14723 -0.00253 0.00000 -0.03011 -0.03011 2.11712 R7 2.81213 0.00318 0.00000 0.02847 0.02865 2.84078 R8 2.11610 -0.00029 0.00000 0.00395 0.00395 2.12006 R9 2.13274 0.00102 0.00000 -0.00228 -0.00228 2.13046 R10 5.05135 -0.00034 0.00000 0.01414 0.01316 5.06451 R11 2.63823 0.00503 0.00000 -0.00260 -0.00216 2.63606 R12 2.08387 0.00099 0.00000 -0.00373 -0.00409 2.07978 R13 3.97662 -0.00231 0.00000 0.06621 0.06664 4.04325 R14 4.28329 0.00185 0.00000 0.09820 0.09882 4.38211 R15 2.64830 -0.00647 0.00000 -0.02010 -0.02061 2.62768 R16 2.07908 -0.00020 0.00000 0.00126 0.00126 2.08034 R17 2.07845 0.00011 0.00000 0.00000 0.00000 2.07846 R18 4.30474 0.00278 0.00000 0.13315 0.13340 4.43814 R19 2.80782 0.00016 0.00000 0.00275 0.00279 2.81061 R20 2.66544 0.00059 0.00000 -0.00153 -0.00158 2.66387 R21 2.30709 -0.00013 0.00000 -0.00055 -0.00055 2.30654 R22 2.65906 0.00367 0.00000 0.00486 0.00492 2.66399 R23 2.06219 0.00075 0.00000 0.00384 0.00384 2.06603 R24 2.82045 -0.00105 0.00000 -0.00333 -0.00333 2.81711 R25 2.05783 0.00089 0.00000 0.00021 0.00018 2.05801 R26 2.65927 0.00073 0.00000 0.00077 0.00070 2.65997 R27 2.30590 0.00004 0.00000 0.00038 0.00038 2.30629 A1 2.04632 0.00180 0.00000 0.01686 0.01690 2.06322 A2 2.05412 -0.00066 0.00000 -0.01429 -0.01473 2.03939 A3 2.11789 -0.00136 0.00000 -0.01397 -0.01386 2.10402 A4 1.96097 0.00119 0.00000 0.03962 0.03920 2.00017 A5 1.94382 0.00272 0.00000 -0.01617 -0.01853 1.92530 A6 1.80942 0.00111 0.00000 0.06348 0.06418 1.87360 A7 2.00318 -0.00535 0.00000 -0.11175 -0.11239 1.89079 A8 1.88532 -0.00065 0.00000 -0.03152 -0.03405 1.85127 A9 1.84554 0.00154 0.00000 0.07723 0.07520 1.92074 A10 1.99017 -0.00384 0.00000 -0.04736 -0.04781 1.94236 A11 1.94557 0.00157 0.00000 0.03973 0.03556 1.98113 A12 1.86703 0.00170 0.00000 0.06259 0.06224 1.92927 A13 1.95488 -0.00218 0.00000 -0.02943 -0.02862 1.92626 A14 1.95242 -0.00033 0.00000 -0.05511 -0.05408 1.89834 A15 1.83149 0.00138 0.00000 0.00647 0.00856 1.84005 A16 1.86698 -0.00016 0.00000 0.00104 -0.00118 1.86580 A17 1.03515 -0.00135 0.00000 -0.08981 -0.08904 0.94612 A18 2.46107 0.00047 0.00000 -0.03227 -0.03369 2.42739 A19 2.07862 0.00163 0.00000 0.03475 0.03408 2.11270 A20 2.01341 -0.00063 0.00000 0.01140 0.01200 2.02540 A21 1.70691 -0.00177 0.00000 -0.03808 -0.03815 1.66876 A22 2.11588 -0.00071 0.00000 -0.03296 -0.03356 2.08232 A23 1.68292 0.00007 0.00000 -0.00590 -0.00466 1.67826 A24 2.16814 -0.00002 0.00000 -0.01869 -0.01745 2.15070 A25 1.68617 0.00094 0.00000 0.01078 0.01071 1.69688 A26 2.05182 0.00137 0.00000 0.02194 0.02182 2.07364 A27 2.11010 -0.00020 0.00000 -0.00948 -0.00982 2.10028 A28 2.10196 -0.00113 0.00000 -0.00601 -0.00607 2.09589 A29 2.06214 -0.00186 0.00000 -0.01206 -0.01336 2.04878 A30 2.10865 0.00086 0.00000 0.00476 0.00549 2.11414 A31 2.09939 0.00082 0.00000 0.00840 0.00895 2.10835 A32 1.90319 -0.00018 0.00000 -0.00087 -0.00080 1.90239 A33 2.35341 0.00008 0.00000 0.00009 0.00005 2.35346 A34 2.02656 0.00010 0.00000 0.00079 0.00075 2.02731 A35 1.86930 -0.00061 0.00000 0.00039 0.00029 1.86959 A36 2.12360 0.00035 0.00000 -0.01092 -0.01130 2.11230 A37 2.20987 -0.00026 0.00000 -0.00624 -0.00665 2.20323 A38 1.86638 -0.00028 0.00000 -0.01223 -0.01234 1.85405 A39 1.84371 -0.00127 0.00000 -0.00875 -0.00885 1.83486 A40 1.86654 0.00019 0.00000 -0.00237 -0.00238 1.86417 A41 2.21583 -0.00043 0.00000 -0.00506 -0.00481 2.21102 A42 2.09308 -0.00004 0.00000 0.00675 0.00650 2.09958 A43 1.90104 -0.00017 0.00000 0.00292 0.00294 1.90398 A44 2.34991 0.00017 0.00000 0.00059 0.00058 2.35050 A45 2.03216 0.00000 0.00000 -0.00356 -0.00356 2.02859 A46 1.88444 0.00077 0.00000 0.00004 -0.00001 1.88443 A47 0.90752 0.00054 0.00000 -0.00230 -0.00237 0.90515 A48 1.42627 -0.00180 0.00000 -0.01025 -0.01056 1.41571 A49 1.53119 -0.00145 0.00000 -0.02308 -0.02307 1.50812 D1 -0.76022 -0.00079 0.00000 0.03677 0.03666 -0.72356 D2 -3.03531 0.00321 0.00000 0.17128 0.17244 -2.86287 D3 1.27098 -0.00035 0.00000 0.05518 0.05651 1.32749 D4 2.75482 0.00011 0.00000 0.07122 0.07069 2.82551 D5 0.47973 0.00410 0.00000 0.20573 0.20647 0.68620 D6 -1.49716 0.00055 0.00000 0.08962 0.09054 -1.40662 D7 0.63739 0.00104 0.00000 -0.02173 -0.02149 0.61590 D8 -2.67632 -0.00003 0.00000 -0.01369 -0.01341 -2.68974 D9 -2.89211 0.00030 0.00000 -0.05723 -0.05667 -2.94878 D10 0.07737 -0.00077 0.00000 -0.04919 -0.04859 0.02877 D11 0.20816 -0.00155 0.00000 -0.01764 -0.01750 0.19067 D12 -2.02318 0.00078 0.00000 0.06399 0.06541 -1.95777 D13 2.22470 -0.00088 0.00000 0.00423 0.00450 2.22920 D14 -0.89973 -0.00083 0.00000 -0.03211 -0.03270 -0.93244 D15 2.45255 -0.00138 0.00000 -0.10415 -0.10401 2.34854 D16 0.22121 0.00095 0.00000 -0.02252 -0.02111 0.20010 D17 -1.81410 -0.00071 0.00000 -0.08228 -0.08202 -1.89612 D18 1.34465 -0.00066 0.00000 -0.11862 -0.11922 1.22543 D19 -1.77694 -0.00314 0.00000 -0.09683 -0.09611 -1.87305 D20 2.27490 -0.00081 0.00000 -0.01520 -0.01321 2.26169 D21 0.23960 -0.00248 0.00000 -0.07496 -0.07412 0.16548 D22 -2.88484 -0.00243 0.00000 -0.11130 -0.11132 -2.99616 D23 0.47123 -0.00006 0.00000 -0.03215 -0.03212 0.43911 D24 -3.07202 0.00048 0.00000 -0.00683 -0.00631 -3.07833 D25 -1.30650 0.00049 0.00000 -0.01141 -0.01122 -1.31772 D26 2.69906 -0.00144 0.00000 -0.06544 -0.06480 2.63425 D27 -0.84420 -0.00090 0.00000 -0.04012 -0.03899 -0.88318 D28 0.92133 -0.00088 0.00000 -0.04470 -0.04390 0.87743 D29 -1.56602 -0.00099 0.00000 -0.08742 -0.08712 -1.65314 D30 1.17391 -0.00045 0.00000 -0.06210 -0.06131 1.11260 D31 2.93944 -0.00044 0.00000 -0.06667 -0.06622 2.87321 D32 2.40261 -0.00349 0.00000 -0.05542 -0.05593 2.34668 D33 0.76883 -0.00294 0.00000 -0.03436 -0.03512 0.73371 D34 -2.08872 -0.00086 0.00000 -0.01788 -0.01715 -2.10587 D35 2.56068 -0.00031 0.00000 0.00318 0.00366 2.56435 D36 -0.71290 -0.00341 0.00000 -0.11221 -0.11067 -0.82357 D37 -2.34668 -0.00286 0.00000 -0.09115 -0.08985 -2.43653 D38 -0.64882 0.00007 0.00000 0.05265 0.05326 -0.59556 D39 2.70170 -0.00005 0.00000 0.01878 0.01910 2.72080 D40 2.91868 -0.00057 0.00000 0.01409 0.01519 2.93387 D41 -0.01398 -0.00068 0.00000 -0.01978 -0.01897 -0.03295 D42 1.14270 -0.00157 0.00000 0.01295 0.01329 1.15599 D43 -1.78996 -0.00168 0.00000 -0.02091 -0.02087 -1.81083 D44 1.26478 -0.00065 0.00000 0.01819 0.01866 1.28344 D45 -1.66788 -0.00077 0.00000 -0.01568 -0.01551 -1.68339 D46 0.96569 -0.00016 0.00000 0.00989 0.00954 0.97524 D47 2.94977 -0.00064 0.00000 -0.00215 -0.00234 2.94742 D48 -1.13952 -0.00148 0.00000 -0.01655 -0.01684 -1.15636 D49 0.84455 -0.00196 0.00000 -0.02859 -0.02873 0.81583 D50 3.00445 -0.00096 0.00000 0.01632 0.01644 3.02089 D51 -1.29467 -0.00145 0.00000 0.00428 0.00456 -1.29011 D52 0.08106 -0.00196 0.00000 -0.03745 -0.03708 0.04397 D53 -2.88936 -0.00090 0.00000 -0.04509 -0.04478 -2.93415 D54 3.01474 -0.00173 0.00000 -0.00421 -0.00349 3.01125 D55 0.04432 -0.00067 0.00000 -0.01185 -0.01119 0.03312 D56 -0.01990 -0.00030 0.00000 -0.00041 -0.00038 -0.02029 D57 -2.76681 0.00099 0.00000 0.03960 0.03952 -2.72729 D58 3.11333 -0.00032 0.00000 0.00111 0.00115 3.11448 D59 0.36643 0.00097 0.00000 0.04112 0.04106 0.40748 D60 0.02160 0.00012 0.00000 -0.00656 -0.00657 0.01503 D61 -3.11339 0.00014 0.00000 -0.00776 -0.00778 -3.12117 D62 1.97868 -0.00112 0.00000 -0.00992 -0.00994 1.96873 D63 0.01015 0.00037 0.00000 0.00676 0.00673 0.01688 D64 -2.64047 0.00093 0.00000 0.00606 0.00613 -2.63434 D65 -1.58286 -0.00233 0.00000 -0.05375 -0.05376 -1.63662 D66 2.73180 -0.00084 0.00000 -0.03707 -0.03709 2.69471 D67 0.08118 -0.00028 0.00000 -0.03776 -0.03769 0.04348 D68 -1.98119 0.00050 0.00000 0.00786 0.00789 -1.97330 D69 1.17433 0.00069 0.00000 0.01160 0.01161 1.18593 D70 0.00277 -0.00031 0.00000 -0.01103 -0.01102 -0.00826 D71 -3.12490 -0.00012 0.00000 -0.00729 -0.00731 -3.13221 D72 2.69465 -0.00096 0.00000 -0.01412 -0.01405 2.68060 D73 -0.43302 -0.00077 0.00000 -0.01038 -0.01033 -0.44335 D74 -1.30573 0.00011 0.00000 0.00675 0.00671 -1.29902 D75 -2.21172 -0.00054 0.00000 0.00619 0.00617 -2.20554 D76 2.38317 0.00070 0.00000 0.00877 0.00876 2.39193 D77 1.47718 0.00005 0.00000 0.00820 0.00823 1.48541 D78 -0.01523 0.00011 0.00000 0.01073 0.01076 -0.00447 D79 3.11530 -0.00004 0.00000 0.00778 0.00784 3.12314 Item Value Threshold Converged? Maximum Force 0.006472 0.000450 NO RMS Force 0.001618 0.000300 NO Maximum Displacement 0.340566 0.001800 NO RMS Displacement 0.053014 0.001200 NO Predicted change in Energy=-5.774341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582321 -1.106155 2.115478 2 6 0 0.691715 -0.597180 2.693615 3 6 0 0.813685 0.922317 2.721586 4 6 0 -0.497867 1.581222 2.396771 5 6 0 -1.708008 0.925009 2.622192 6 6 0 -1.764386 -0.453920 2.452206 7 1 0 1.599625 1.321059 2.027374 8 1 0 1.569748 -1.011910 2.128235 9 1 0 0.730567 -0.931146 3.762306 10 1 0 -0.596302 -2.158949 1.792196 11 1 0 -0.484304 2.679930 2.334176 12 1 0 -2.634580 1.501519 2.767136 13 1 0 -2.730285 -0.979495 2.429215 14 1 0 1.079948 1.278751 3.757479 15 6 0 -1.507402 -0.725025 -0.457429 16 6 0 -0.258254 -0.203667 0.158940 17 6 0 -0.413236 1.190909 0.294778 18 6 0 -1.772364 1.525605 -0.218150 19 8 0 -2.401502 0.346042 -0.658758 20 1 0 0.687889 -0.741809 0.056423 21 1 0 0.378984 1.938037 0.279894 22 8 0 -2.412220 2.557296 -0.343283 23 8 0 -1.897738 -1.825715 -0.812257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488780 0.000000 3 C 2.535921 1.524641 0.000000 4 C 2.703378 2.499732 1.503274 0.000000 5 C 2.376880 2.842680 2.523653 1.394944 0.000000 6 C 1.391429 2.472091 2.934799 2.397696 1.390510 7 H 3.264968 2.224370 1.121885 2.145603 3.383947 8 H 2.154169 1.123653 2.159844 3.327383 3.839183 9 H 2.113372 1.120332 2.127282 3.112191 3.269834 10 H 1.101401 2.216002 3.513692 3.789998 3.381654 11 H 3.793662 3.500238 2.219023 1.100573 2.158738 12 H 3.381773 3.933724 3.496867 2.170037 1.100867 13 H 2.174448 3.453427 4.032629 3.397354 2.170122 14 H 3.338724 2.191267 1.127393 2.105354 3.030958 15 C 2.760595 3.844677 4.267003 3.805837 3.499560 16 C 2.178886 2.735300 2.997340 2.872478 3.072997 17 C 2.935991 3.189451 2.732558 2.139598 2.676564 18 C 3.713244 4.365349 3.961522 2.909509 2.903860 19 O 3.621420 4.657903 4.700665 3.806015 3.403053 20 H 2.446608 2.641157 3.144556 3.504243 3.886100 21 H 3.682469 3.514424 2.680021 2.318911 3.296683 22 O 4.776496 5.367298 4.740574 3.482149 3.457502 23 O 3.289335 4.528323 5.233693 4.885153 4.404308 6 7 8 9 10 6 C 0.000000 7 H 3.827219 0.000000 8 H 3.395992 2.335340 0.000000 9 H 2.858128 2.972823 1.838731 0.000000 10 H 2.169599 4.121634 2.473943 2.673839 0.000000 11 H 3.387264 2.506674 4.229801 4.068824 4.870425 12 H 2.163368 4.302127 4.939827 4.269945 4.301641 13 H 1.099872 4.919568 4.310676 3.709039 2.520078 14 H 3.577167 1.806963 2.853325 2.237350 4.299992 15 C 2.933516 4.473737 4.029493 4.780915 2.819052 16 C 2.755019 3.044265 2.805881 3.806735 2.570006 17 C 3.030770 2.659029 3.485140 4.223168 3.673870 18 C 3.324061 4.056417 4.807724 5.305121 4.358962 19 O 3.274745 4.916806 5.038074 5.566585 3.942195 20 H 3.440394 2.995219 2.267826 3.710961 2.582700 21 H 3.877426 2.219079 3.679194 4.525816 4.474766 22 O 4.159552 4.821120 5.890985 6.237163 5.486420 23 O 3.543491 5.495202 4.618683 5.351156 2.930522 11 12 13 14 15 11 H 0.000000 12 H 2.489938 0.000000 13 H 4.294747 2.505750 0.000000 14 H 2.536922 3.850729 4.624050 0.000000 15 C 4.520344 4.077481 3.145300 5.336192 0.000000 16 C 3.619099 3.918836 3.444851 4.115559 1.487312 17 C 2.526139 3.338174 3.825597 3.771951 2.331055 18 C 3.083169 3.107399 3.768512 4.899208 2.278771 19 O 4.252098 3.623010 3.376495 5.700315 1.409657 20 H 4.274399 4.839348 4.167799 4.234877 2.254690 21 H 2.348562 3.931728 4.774843 3.608268 3.345743 22 O 3.301619 3.292236 4.505197 5.535897 3.406664 23 O 5.674388 4.942215 3.452009 6.275891 1.220567 16 17 18 19 20 16 C 0.000000 17 C 1.409721 0.000000 18 C 2.329186 1.490753 0.000000 19 O 2.358882 2.361405 1.407594 0.000000 20 H 1.093294 2.237116 3.356993 3.352498 0.000000 21 H 2.237766 1.089052 2.246429 3.338655 2.706831 22 O 3.537615 2.504012 1.220435 2.233671 4.544727 23 O 2.502433 3.539674 3.405882 2.234697 2.935119 21 22 23 21 H 0.000000 22 O 2.926201 0.000000 23 O 4.532338 4.437952 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 -1.224741 1.319773 0.433817 2 6 0 -2.388667 0.862240 -0.373898 3 6 0 -2.407328 -0.633302 -0.669759 4 6 0 -1.377115 -1.363872 0.145570 5 6 0 -0.922503 -0.848489 1.359480 6 6 0 -0.815779 0.530350 1.504162 7 1 0 -2.249331 -0.877149 -1.753365 8 1 0 -2.427525 1.416299 -1.350682 9 1 0 -3.312949 1.071738 0.223560 10 1 0 -0.998858 2.397591 0.414642 11 1 0 -1.280388 -2.442256 -0.051894 12 1 0 -0.500082 -1.517988 2.124489 13 1 0 -0.284632 0.967105 2.362560 14 1 0 -3.397967 -1.082743 -0.373698 15 6 0 1.442747 1.159854 -0.258875 16 6 0 0.261525 0.683413 -1.026869 17 6 0 0.301413 -0.725714 -1.017693 18 6 0 1.498730 -1.117911 -0.220851 19 8 0 2.157995 0.044294 0.221832 20 1 0 -0.205156 1.311760 -1.790204 21 1 0 -0.091178 -1.392663 -1.783909 22 8 0 2.007501 -2.180791 0.096797 23 8 0 1.901802 2.255278 0.022371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587544 0.8545463 0.6506873 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 468.5897772597 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.002568 0.001591 0.007719 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488942140296E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.003701376 -0.001086464 -0.001043184 2 6 0.009621093 0.007211272 -0.003397424 3 6 -0.018820835 0.008601005 -0.001599930 4 6 0.002012928 -0.000690578 0.000278032 5 6 -0.001036133 0.007193167 0.001115870 6 6 -0.001637338 -0.004484846 -0.001021895 7 1 0.001044459 -0.005032771 0.000754659 8 1 -0.001103419 -0.002480693 0.003423923 9 1 0.002702953 -0.006522362 0.001646590 10 1 0.000235773 -0.000135012 -0.000231243 11 1 0.000434060 0.001656803 0.001286389 12 1 -0.000168622 0.000619941 -0.000122370 13 1 -0.000382835 -0.000070597 0.000023421 14 1 0.002776467 -0.003478923 -0.000940097 15 6 0.000693092 0.000357191 -0.000456839 16 6 -0.002164119 -0.000641975 0.000813199 17 6 0.000573002 -0.003365461 0.001767545 18 6 -0.000210133 0.000454233 0.000144073 19 8 -0.000180983 0.000130626 -0.000019254 20 1 -0.000988705 0.000291725 0.000677797 21 1 0.002999695 0.001820280 -0.003275946 22 8 0.000070900 0.000102282 0.000169360 23 8 -0.000172677 -0.000448843 0.000007323 ------------------------------------------------------------------- Cartesian Forces: Max 0.018820835 RMS 0.003523201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006920774 RMS 0.001603099 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 --- -0.04510 -0.00115 0.00187 0.00486 0.00669 Eigenvalues --- 0.01094 0.01229 0.01301 0.01756 0.01843 Eigenvalues --- 0.02004 0.02117 0.02463 0.02691 0.03056 Eigenvalues --- 0.03101 0.03410 0.04092 0.04614 0.05324 Eigenvalues --- 0.06003 0.06653 0.06962 0.07454 0.08048 Eigenvalues --- 0.08566 0.09371 0.10123 0.10375 0.11054 Eigenvalues --- 0.11386 0.12662 0.14177 0.15714 0.16914 Eigenvalues --- 0.17481 0.18848 0.22689 0.24433 0.25961 Eigenvalues --- 0.29538 0.30095 0.30741 0.32789 0.33897 Eigenvalues --- 0.34337 0.35167 0.35921 0.36613 0.36793 Eigenvalues --- 0.37701 0.38853 0.41430 0.41971 0.47030 Eigenvalues --- 0.49064 0.52040 0.69045 0.76304 0.81009 Eigenvalues --- 1.18914 1.19979 1.43393 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D38 D76 1 -0.48668 0.23889 0.20659 -0.18464 0.17945 D73 D72 D29 D77 D66 1 -0.17891 -0.17791 0.17417 0.17064 -0.16439 RFO step: Lambda0=1.403640716D-06 Lambda=-6.97033860D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.05714830 RMS(Int)= 0.00242128 Iteration 2 RMS(Cart)= 0.00335291 RMS(Int)= 0.00090227 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00090225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81339 0.00005 0.00000 0.00741 0.00760 2.82099 R2 2.62942 0.00447 0.00000 0.00803 0.00844 2.63786 R3 2.08135 0.00019 0.00000 0.00364 0.00364 2.08499 R4 2.88115 -0.00026 0.00000 -0.00877 -0.00924 2.87192 R5 2.12340 -0.00167 0.00000 0.00316 0.00316 2.12655 R6 2.11712 0.00361 0.00000 0.02425 0.02425 2.14137 R7 2.84078 -0.00176 0.00000 -0.03412 -0.03459 2.80618 R8 2.12006 -0.00152 0.00000 0.00631 0.00631 2.12637 R9 2.13046 -0.00131 0.00000 -0.01012 -0.01012 2.12035 R10 5.06451 -0.00009 0.00000 -0.03986 -0.03984 5.02467 R11 2.63606 -0.00105 0.00000 -0.00858 -0.00858 2.62749 R12 2.07978 0.00064 0.00000 -0.00271 -0.00194 2.07784 R13 4.04325 -0.00133 0.00000 0.02550 0.02505 4.06830 R14 4.38211 0.00042 0.00000 0.10589 0.10585 4.48795 R15 2.62768 0.00692 0.00000 0.01781 0.01826 2.64594 R16 2.08034 0.00045 0.00000 -0.00135 -0.00135 2.07899 R17 2.07846 0.00037 0.00000 0.00062 0.00062 2.07908 R18 4.43814 0.00106 0.00000 0.19238 0.19219 4.63033 R19 2.81061 -0.00014 0.00000 0.00054 0.00055 2.81116 R20 2.66387 0.00009 0.00000 -0.00235 -0.00240 2.66146 R21 2.30654 0.00046 0.00000 0.00007 0.00007 2.30661 R22 2.66399 0.00000 0.00000 0.00251 0.00257 2.66656 R23 2.06603 -0.00106 0.00000 -0.00085 -0.00085 2.06518 R24 2.81711 0.00024 0.00000 0.00151 0.00154 2.81865 R25 2.05801 0.00277 0.00000 0.00458 0.00512 2.06313 R26 2.65997 -0.00004 0.00000 -0.00036 -0.00040 2.65956 R27 2.30629 0.00003 0.00000 -0.00008 -0.00008 2.30621 A1 2.06322 0.00088 0.00000 0.03158 0.03114 2.09436 A2 2.03939 -0.00088 0.00000 -0.01398 -0.01347 2.02592 A3 2.10402 0.00007 0.00000 -0.01848 -0.01837 2.08565 A4 2.00017 -0.00398 0.00000 -0.03367 -0.03608 1.96409 A5 1.92530 0.00008 0.00000 0.00861 0.00936 1.93466 A6 1.87360 -0.00023 0.00000 -0.01164 -0.01005 1.86355 A7 1.89079 0.00287 0.00000 0.01249 0.01293 1.90372 A8 1.85127 0.00473 0.00000 0.05245 0.05312 1.90439 A9 1.92074 -0.00350 0.00000 -0.02820 -0.02911 1.89163 A10 1.94236 0.00500 0.00000 0.04550 0.04693 1.98929 A11 1.98113 -0.00490 0.00000 -0.10171 -0.10286 1.87827 A12 1.92927 -0.00212 0.00000 -0.00821 -0.00970 1.91956 A13 1.92626 0.00083 0.00000 -0.04496 -0.04864 1.87763 A14 1.89834 0.00110 0.00000 0.01822 0.01894 1.91728 A15 1.84005 0.00042 0.00000 0.02387 0.02151 1.86156 A16 1.86580 0.00074 0.00000 0.03107 0.03064 1.89644 A17 0.94612 0.00061 0.00000 -0.03643 -0.03648 0.90963 A18 2.42739 0.00118 0.00000 0.05030 0.04801 2.47540 A19 2.11270 0.00026 0.00000 0.01256 0.01161 2.12431 A20 2.02540 -0.00024 0.00000 -0.01991 -0.01954 2.00586 A21 1.66876 0.00001 0.00000 -0.01751 -0.01800 1.65076 A22 2.08232 0.00014 0.00000 0.00604 0.00657 2.08889 A23 1.67826 -0.00148 0.00000 -0.00409 -0.00302 1.67524 A24 2.15070 -0.00093 0.00000 -0.00520 -0.00540 2.14529 A25 1.69688 0.00111 0.00000 0.02557 0.02515 1.72203 A26 2.07364 -0.00315 0.00000 -0.02532 -0.02593 2.04772 A27 2.10028 0.00100 0.00000 0.01691 0.01715 2.11743 A28 2.09589 0.00205 0.00000 0.01136 0.01166 2.10755 A29 2.04878 0.00038 0.00000 0.01564 0.01546 2.06424 A30 2.11414 0.00003 0.00000 -0.00774 -0.00769 2.10645 A31 2.10835 -0.00043 0.00000 -0.00776 -0.00755 2.10080 A32 1.90239 0.00000 0.00000 0.00020 0.00022 1.90261 A33 2.35346 -0.00004 0.00000 -0.00062 -0.00065 2.35281 A34 2.02731 0.00004 0.00000 0.00047 0.00045 2.02776 A35 1.86959 0.00026 0.00000 0.00190 0.00189 1.87148 A36 2.11230 -0.00028 0.00000 -0.01013 -0.01032 2.10198 A37 2.20323 0.00000 0.00000 -0.00649 -0.00679 2.19643 A38 1.85405 -0.00073 0.00000 -0.00139 -0.00160 1.85245 A39 1.83486 -0.00003 0.00000 -0.01767 -0.01758 1.81728 A40 1.86417 -0.00034 0.00000 -0.00418 -0.00425 1.85991 A41 2.21102 0.00205 0.00000 -0.01712 -0.01826 2.19276 A42 2.09958 -0.00145 0.00000 0.00738 0.00811 2.10769 A43 1.90398 0.00024 0.00000 0.00294 0.00299 1.90698 A44 2.35050 -0.00032 0.00000 -0.00151 -0.00155 2.34895 A45 2.02859 0.00009 0.00000 -0.00132 -0.00136 2.02723 A46 1.88443 -0.00015 0.00000 -0.00067 -0.00070 1.88373 A47 0.90515 -0.00039 0.00000 -0.02275 -0.02327 0.88188 A48 1.41571 -0.00140 0.00000 -0.00166 -0.00253 1.41318 A49 1.50812 -0.00048 0.00000 -0.05716 -0.05699 1.45113 D1 -0.72356 -0.00037 0.00000 0.08828 0.08803 -0.63552 D2 -2.86287 -0.00131 0.00000 0.08970 0.09012 -2.77275 D3 1.32749 0.00302 0.00000 0.12597 0.12599 1.45348 D4 2.82551 -0.00057 0.00000 0.09509 0.09451 2.92002 D5 0.68620 -0.00151 0.00000 0.09652 0.09660 0.78280 D6 -1.40662 0.00282 0.00000 0.13278 0.13247 -1.27416 D7 0.61590 0.00074 0.00000 -0.01730 -0.01843 0.59747 D8 -2.68974 0.00054 0.00000 -0.01698 -0.01758 -2.70732 D9 -2.94878 0.00072 0.00000 -0.02269 -0.02340 -2.97218 D10 0.02877 0.00052 0.00000 -0.02237 -0.02255 0.00622 D11 0.19067 0.00078 0.00000 -0.07958 -0.08001 0.11065 D12 -1.95777 -0.00087 0.00000 -0.06271 -0.06237 -2.02015 D13 2.22920 0.00306 0.00000 -0.02711 -0.02923 2.19996 D14 -0.93244 -0.00079 0.00000 -0.13298 -0.12976 -1.06220 D15 2.34854 0.00030 0.00000 -0.08238 -0.08332 2.26521 D16 0.20010 -0.00135 0.00000 -0.06551 -0.06568 0.13441 D17 -1.89612 0.00258 0.00000 -0.02991 -0.03254 -1.92866 D18 1.22543 -0.00127 0.00000 -0.13578 -0.13307 1.09236 D19 -1.87305 0.00016 0.00000 -0.08123 -0.08144 -1.95450 D20 2.26169 -0.00149 0.00000 -0.06436 -0.06380 2.19789 D21 0.16548 0.00244 0.00000 -0.02876 -0.03066 0.13481 D22 -2.99616 -0.00141 0.00000 -0.13463 -0.13119 -3.12735 D23 0.43911 0.00061 0.00000 0.02983 0.03046 0.46957 D24 -3.07833 0.00108 0.00000 0.02707 0.02762 -3.05071 D25 -1.31772 0.00230 0.00000 0.04305 0.04316 -1.27456 D26 2.63425 -0.00138 0.00000 -0.05544 -0.05550 2.57875 D27 -0.88318 -0.00090 0.00000 -0.05820 -0.05834 -0.94153 D28 0.87743 0.00031 0.00000 -0.04221 -0.04280 0.83462 D29 -1.65314 0.00019 0.00000 0.00052 0.00096 -1.65218 D30 1.11260 0.00067 0.00000 -0.00224 -0.00188 1.11073 D31 2.87321 0.00188 0.00000 0.01374 0.01366 2.88688 D32 2.34668 0.00591 0.00000 0.08469 0.08411 2.43079 D33 0.73371 0.00533 0.00000 0.15254 0.15199 0.88570 D34 -2.10587 -0.00063 0.00000 -0.02013 -0.01933 -2.12521 D35 2.56435 -0.00120 0.00000 0.04772 0.04854 2.61289 D36 -0.82357 0.00034 0.00000 -0.06844 -0.07118 -0.89475 D37 -2.43653 -0.00023 0.00000 -0.00059 -0.00330 -2.43984 D38 -0.59556 0.00018 0.00000 0.03882 0.03967 -0.55589 D39 2.72080 0.00061 0.00000 0.01865 0.01888 2.73968 D40 2.93387 -0.00024 0.00000 0.04704 0.04802 2.98189 D41 -0.03295 0.00020 0.00000 0.02687 0.02723 -0.00572 D42 1.15599 -0.00068 0.00000 0.01820 0.01878 1.17477 D43 -1.81083 -0.00025 0.00000 -0.00198 -0.00200 -1.81284 D44 1.28344 -0.00011 0.00000 -0.02028 -0.01991 1.26353 D45 -1.68339 0.00033 0.00000 -0.04045 -0.04069 -1.72408 D46 0.97524 0.00124 0.00000 0.06864 0.06881 1.04405 D47 2.94742 0.00054 0.00000 0.05576 0.05598 3.00340 D48 -1.15636 0.00125 0.00000 0.05986 0.06077 -1.09559 D49 0.81583 0.00055 0.00000 0.04698 0.04794 0.86376 D50 3.02089 0.00120 0.00000 0.04938 0.04946 3.07035 D51 -1.29011 0.00049 0.00000 0.03650 0.03662 -1.25349 D52 0.04397 0.00064 0.00000 -0.03279 -0.03294 0.01103 D53 -2.93415 0.00079 0.00000 -0.03310 -0.03377 -2.96791 D54 3.01125 0.00010 0.00000 -0.01209 -0.01169 2.99956 D55 0.03312 0.00025 0.00000 -0.01240 -0.01251 0.02062 D56 -0.02029 -0.00038 0.00000 0.00934 0.00932 -0.01096 D57 -2.72729 -0.00035 0.00000 0.04109 0.04092 -2.68637 D58 3.11448 -0.00001 0.00000 0.01948 0.01955 3.13403 D59 0.40748 0.00003 0.00000 0.05123 0.05115 0.45863 D60 0.01503 0.00002 0.00000 -0.00798 -0.00792 0.00711 D61 -3.12117 -0.00027 0.00000 -0.01599 -0.01600 -3.13718 D62 1.96873 0.00005 0.00000 -0.02926 -0.02918 1.93955 D63 0.01688 0.00056 0.00000 -0.00684 -0.00684 0.01004 D64 -2.63434 0.00060 0.00000 0.01936 0.01877 -2.61557 D65 -1.63662 -0.00007 0.00000 -0.06413 -0.06392 -1.70054 D66 2.69471 0.00044 0.00000 -0.04171 -0.04158 2.65313 D67 0.04348 0.00048 0.00000 -0.01551 -0.01597 0.02752 D68 -1.97330 0.00041 0.00000 0.01326 0.01330 -1.96000 D69 1.18593 0.00032 0.00000 0.00488 0.00504 1.19098 D70 -0.00826 -0.00056 0.00000 0.00218 0.00221 -0.00605 D71 -3.13221 -0.00066 0.00000 -0.00619 -0.00604 -3.13825 D72 2.68060 0.00055 0.00000 -0.03000 -0.03055 2.65005 D73 -0.44335 0.00046 0.00000 -0.03837 -0.03880 -0.48216 D74 -1.29902 0.00038 0.00000 -0.04577 -0.04665 -1.34567 D75 -2.20554 0.00077 0.00000 -0.03119 -0.03039 -2.23594 D76 2.39193 -0.00003 0.00000 -0.01231 -0.01324 2.37870 D77 1.48541 0.00036 0.00000 0.00227 0.00302 1.48843 D78 -0.00447 0.00033 0.00000 0.00371 0.00366 -0.00081 D79 3.12314 0.00040 0.00000 0.01034 0.01019 3.13333 Item Value Threshold Converged? Maximum Force 0.006921 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.238796 0.001800 NO RMS Displacement 0.057994 0.001200 NO Predicted change in Energy=-4.215378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541277 -1.103900 2.140996 2 6 0 0.742894 -0.567925 2.681456 3 6 0 0.758460 0.950309 2.747544 4 6 0 -0.541707 1.582481 2.408350 5 6 0 -1.748741 0.919178 2.598949 6 6 0 -1.746975 -0.473344 2.452802 7 1 0 1.555771 1.313758 2.041618 8 1 0 1.615066 -0.918060 2.062525 9 1 0 0.856932 -0.986089 3.728452 10 1 0 -0.542541 -2.171722 1.863351 11 1 0 -0.525198 2.680991 2.363576 12 1 0 -2.693302 1.471765 2.712055 13 1 0 -2.694870 -1.031386 2.429915 14 1 0 1.018250 1.286264 3.786109 15 6 0 -1.564614 -0.703387 -0.445604 16 6 0 -0.300178 -0.233576 0.181643 17 6 0 -0.389058 1.169638 0.300974 18 6 0 -1.721873 1.559173 -0.243671 19 8 0 -2.399322 0.406079 -0.682030 20 1 0 0.621802 -0.808999 0.066963 21 1 0 0.451867 1.865212 0.269862 22 8 0 -2.312295 2.617437 -0.388037 23 8 0 -2.007700 -1.791173 -0.777674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492803 0.000000 3 C 2.505392 1.519752 0.000000 4 C 2.699651 2.519729 1.484967 0.000000 5 C 2.400111 2.902848 2.511793 1.390407 0.000000 6 C 1.395898 2.502134 2.896698 2.383497 1.400170 7 H 3.201961 2.147299 1.125226 2.146187 3.374331 8 H 2.165758 1.125323 2.166525 3.320236 3.870192 9 H 2.118699 1.133167 2.172904 3.208802 3.419846 10 H 1.103328 2.212193 3.495923 3.793555 3.398482 11 H 3.791464 3.502080 2.188714 1.099546 2.157880 12 H 3.404610 3.996087 3.491108 2.175743 1.100155 13 H 2.174096 3.477972 3.994182 3.386573 2.174495 14 H 3.294147 2.175798 1.122040 2.102244 3.033206 15 C 2.810361 3.888630 4.281072 3.796917 3.454840 16 C 2.157465 2.729258 3.017639 2.883508 3.044756 17 C 2.928792 3.157077 2.711201 2.152852 2.681819 18 C 3.764625 4.376756 3.933209 2.902852 2.913899 19 O 3.701600 4.704810 4.693586 3.792769 3.383984 20 H 2.396107 2.628374 3.209261 3.543306 3.875180 21 H 3.647342 3.438115 2.658939 2.374922 3.341003 22 O 4.835376 5.376104 4.694754 3.467837 3.481920 23 O 3.337870 4.585595 5.253050 4.866357 4.337585 6 7 8 9 10 6 C 0.000000 7 H 3.777689 0.000000 8 H 3.413708 2.232704 0.000000 9 H 2.944575 2.936508 1.831586 0.000000 10 H 2.163932 4.072255 2.503319 2.615884 0.000000 11 H 3.383863 2.510660 4.198158 4.149776 4.878458 12 H 2.178576 4.304541 4.969425 4.436019 4.315213 13 H 1.100200 4.870156 4.327050 3.782003 2.500776 14 H 3.538417 1.825633 2.861114 2.278801 4.253320 15 C 2.913234 4.471235 4.055510 4.833896 2.920944 16 C 2.703492 3.049311 2.770270 3.805921 2.577458 17 C 3.028810 2.613995 3.387928 4.236420 3.691783 18 C 3.376792 4.003214 4.752934 5.376463 4.444091 19 O 3.320559 4.887218 5.039964 5.656295 4.070830 20 H 3.378756 3.045925 2.231756 3.673302 2.537660 21 H 3.881878 2.159126 3.509028 4.500649 4.452515 22 O 4.235903 4.750235 5.824874 6.322569 5.580037 23 O 3.498661 5.503393 4.685455 5.399949 3.044097 11 12 13 14 15 11 H 0.000000 12 H 2.506859 0.000000 13 H 4.300421 2.519002 0.000000 14 H 2.520138 3.868284 4.582360 0.000000 15 C 4.519501 3.997003 3.107036 5.342031 0.000000 16 C 3.647762 3.877914 3.380203 4.127995 1.487601 17 C 2.560674 3.348751 3.833231 3.760357 2.333994 18 C 3.080300 3.112497 3.847828 4.880767 2.276990 19 O 4.238311 3.569583 3.440618 5.693750 1.408385 20 H 4.332444 4.815424 4.078395 4.287114 2.248175 21 H 2.450264 4.001399 4.791457 3.608319 3.343020 22 O 3.281635 3.326906 4.626135 5.503458 3.404439 23 O 5.662643 4.826492 3.367210 6.281331 1.220605 16 17 18 19 20 16 C 0.000000 17 C 1.411081 0.000000 18 C 2.327242 1.491566 0.000000 19 O 2.358282 2.364419 1.407381 0.000000 20 H 1.092845 2.234189 3.346273 3.341346 0.000000 21 H 2.231203 1.091763 2.254445 3.341324 2.687275 22 O 3.535735 2.503936 1.220394 2.232512 4.533918 23 O 2.502405 3.542582 3.404655 2.233928 2.931273 21 22 23 21 H 0.000000 22 O 2.939262 0.000000 23 O 4.529454 4.436264 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 -1.298737 1.320937 0.359483 2 6 0 -2.423645 0.788072 -0.464591 3 6 0 -2.384338 -0.725605 -0.594523 4 6 0 -1.338320 -1.375564 0.235252 5 6 0 -0.870791 -0.794772 1.408848 6 6 0 -0.844864 0.603916 1.467819 7 1 0 -2.217479 -0.970005 -1.680138 8 1 0 -2.418752 1.245690 -1.492654 9 1 0 -3.383055 1.090938 0.056822 10 1 0 -1.140168 2.411949 0.316120 11 1 0 -1.236051 -2.460141 0.086132 12 1 0 -0.402540 -1.399942 2.199324 13 1 0 -0.337194 1.116254 2.298615 14 1 0 -3.366684 -1.163537 -0.274859 15 6 0 1.440567 1.166047 -0.249081 16 6 0 0.250211 0.688197 -1.002520 17 6 0 0.295616 -0.722151 -1.004940 18 6 0 1.513633 -1.109733 -0.236184 19 8 0 2.175188 0.052471 0.202391 20 1 0 -0.205739 1.315158 -1.772805 21 1 0 -0.098580 -1.369922 -1.790401 22 8 0 2.032811 -2.171445 0.068091 23 8 0 1.888282 2.262412 0.046575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620033 0.8510610 0.6473796 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 468.3531650211 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.011533 -0.000408 -0.007399 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) = -0.503902810920E-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 -0.000631173 -0.000804555 -0.000166501 2 6 -0.004111783 -0.001906024 0.003293379 3 6 0.003014762 -0.002161136 -0.001919197 4 6 -0.002550971 0.006260388 -0.003990283 5 6 0.000192672 -0.008141545 0.001495812 6 6 0.000657685 0.002299608 0.000534473 7 1 0.000417152 0.003519031 0.003631996 8 1 -0.002457293 -0.001785413 0.003019504 9 1 0.001785585 0.000695145 -0.005097898 10 1 0.000183373 0.000696782 -0.000905782 11 1 -0.000843602 0.003144536 -0.000657419 12 1 0.000364989 -0.000099236 -0.000300531 13 1 -0.000023773 -0.000074536 -0.000092122 14 1 0.003184036 -0.000174530 0.001085047 15 6 -0.000496861 -0.000552806 0.001044183 16 6 0.000929032 -0.001348823 -0.000000545 17 6 -0.000991419 -0.003114981 -0.000445320 18 6 0.001118185 0.001900649 0.001595802 19 8 -0.000158240 -0.000008675 -0.000105429 20 1 0.000237855 -0.000046476 -0.000326299 21 1 0.000083242 0.001483246 -0.001064173 22 8 -0.000057755 0.000440274 -0.000151175 23 8 0.000154301 -0.000220922 -0.000477521 ------------------------------------------------------------------- Cartesian Forces: Max 0.008141545 RMS 0.002121281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004787063 RMS 0.001119930 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 --- -0.04502 -0.00078 0.00220 0.00489 0.01020 Eigenvalues --- 0.01124 0.01230 0.01301 0.01782 0.01983 Eigenvalues --- 0.02022 0.02119 0.02469 0.02686 0.03051 Eigenvalues --- 0.03070 0.03412 0.04120 0.04605 0.05356 Eigenvalues --- 0.05891 0.06665 0.07190 0.07470 0.07942 Eigenvalues --- 0.08383 0.09343 0.10219 0.10406 0.11073 Eigenvalues --- 0.11424 0.12657 0.14195 0.15891 0.16987 Eigenvalues --- 0.17562 0.18885 0.22713 0.24379 0.26056 Eigenvalues --- 0.29579 0.30310 0.30787 0.32740 0.33862 Eigenvalues --- 0.34346 0.35166 0.35986 0.36615 0.36802 Eigenvalues --- 0.37727 0.38847 0.41458 0.42097 0.47062 Eigenvalues --- 0.49122 0.52030 0.69170 0.76301 0.81027 Eigenvalues --- 1.18903 1.19973 1.42911 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D73 D38 1 -0.48545 0.23909 0.21131 -0.18173 -0.18144 D72 D76 D29 D77 D66 1 -0.18061 0.18059 0.17493 0.16765 -0.16524 RFO step: Lambda0=1.054106251D-05 Lambda=-2.38018120D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.07249646 RMS(Int)= 0.00409887 Iteration 2 RMS(Cart)= 0.00458996 RMS(Int)= 0.00112545 Iteration 3 RMS(Cart)= 0.00002051 RMS(Int)= 0.00112524 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00112524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82099 -0.00051 0.00000 0.00026 0.00061 2.82159 R2 2.63786 -0.00164 0.00000 -0.00107 -0.00082 2.63705 R3 2.08499 -0.00045 0.00000 0.00006 0.00006 2.08505 R4 2.87192 0.00389 0.00000 0.01030 0.01040 2.88232 R5 2.12655 -0.00301 0.00000 -0.02276 -0.02276 2.10379 R6 2.14137 -0.00479 0.00000 -0.03573 -0.03573 2.10565 R7 2.80618 0.00345 0.00000 0.03092 0.03127 2.83745 R8 2.12637 -0.00085 0.00000 0.01300 0.01300 2.13936 R9 2.12035 0.00169 0.00000 0.03028 0.03028 2.15063 R10 5.02467 0.00193 0.00000 -0.11906 -0.12102 4.90365 R11 2.62749 0.00303 0.00000 -0.00100 -0.00135 2.62614 R12 2.07784 0.00287 0.00000 0.00138 0.00266 2.08051 R13 4.06830 -0.00153 0.00000 0.02172 0.02090 4.08920 R14 4.48795 -0.00027 0.00000 0.03756 0.03784 4.52579 R15 2.64594 -0.00298 0.00000 -0.02091 -0.02102 2.62492 R16 2.07899 -0.00039 0.00000 0.00157 0.00157 2.08056 R17 2.07908 0.00006 0.00000 0.00113 0.00113 2.08020 R18 4.63033 0.00059 0.00000 0.15214 0.15328 4.78361 R19 2.81116 0.00024 0.00000 0.00503 0.00506 2.81622 R20 2.66146 0.00081 0.00000 -0.00078 -0.00077 2.66069 R21 2.30661 0.00027 0.00000 -0.00001 -0.00001 2.30660 R22 2.66656 0.00133 0.00000 0.00181 0.00182 2.66838 R23 2.06518 0.00026 0.00000 0.00119 0.00119 2.06637 R24 2.81865 -0.00113 0.00000 -0.00599 -0.00601 2.81264 R25 2.06313 0.00098 0.00000 -0.00670 -0.00582 2.05731 R26 2.65956 0.00069 0.00000 0.00481 0.00478 2.66434 R27 2.30621 0.00043 0.00000 -0.00022 -0.00022 2.30599 A1 2.09436 -0.00026 0.00000 0.00961 0.01018 2.10454 A2 2.02592 0.00012 0.00000 -0.00655 -0.00677 2.01915 A3 2.08565 0.00013 0.00000 -0.00789 -0.00825 2.07739 A4 1.96409 0.00132 0.00000 -0.01231 -0.01340 1.95070 A5 1.93466 -0.00152 0.00000 -0.08331 -0.08445 1.85021 A6 1.86355 -0.00011 0.00000 0.04154 0.04162 1.90517 A7 1.90372 0.00126 0.00000 -0.00805 -0.01094 1.89279 A8 1.90439 0.00034 0.00000 0.02928 0.02885 1.93324 A9 1.89163 -0.00141 0.00000 0.03771 0.03856 1.93020 A10 1.98929 -0.00180 0.00000 0.00911 0.00975 1.99905 A11 1.87827 0.00234 0.00000 0.06803 0.06899 1.94726 A12 1.91956 -0.00014 0.00000 -0.01960 -0.01943 1.90013 A13 1.87763 -0.00016 0.00000 -0.03855 -0.03942 1.83821 A14 1.91728 -0.00043 0.00000 0.02952 0.02253 1.93981 A15 1.86156 0.00140 0.00000 -0.01697 -0.01753 1.84403 A16 1.89644 -0.00145 0.00000 -0.07652 -0.07508 1.82136 A17 0.90963 0.00080 0.00000 0.04455 0.04984 0.95947 A18 2.47540 0.00043 0.00000 0.05524 0.05578 2.53118 A19 2.12431 -0.00210 0.00000 -0.01857 -0.01854 2.10577 A20 2.00586 0.00079 0.00000 0.02690 0.02675 2.03261 A21 1.65076 -0.00007 0.00000 -0.02947 -0.02949 1.62127 A22 2.08889 0.00134 0.00000 -0.00871 -0.00855 2.08034 A23 1.67524 -0.00027 0.00000 0.01582 0.01656 1.69180 A24 2.14529 0.00012 0.00000 0.02066 0.01772 2.16301 A25 1.72203 0.00023 0.00000 0.01395 0.01317 1.73520 A26 2.04772 0.00212 0.00000 0.01396 0.01360 2.06131 A27 2.11743 -0.00116 0.00000 -0.01144 -0.01127 2.10616 A28 2.10755 -0.00102 0.00000 -0.00380 -0.00362 2.10393 A29 2.06424 0.00053 0.00000 0.00017 0.00041 2.06465 A30 2.10645 -0.00034 0.00000 -0.00129 -0.00141 2.10504 A31 2.10080 -0.00024 0.00000 0.00120 0.00111 2.10190 A32 1.90261 -0.00024 0.00000 0.00110 0.00114 1.90374 A33 2.35281 0.00004 0.00000 -0.00206 -0.00209 2.35073 A34 2.02776 0.00020 0.00000 0.00098 0.00095 2.02871 A35 1.87148 -0.00060 0.00000 -0.00694 -0.00704 1.86444 A36 2.10198 0.00044 0.00000 0.00294 0.00269 2.10467 A37 2.19643 0.00013 0.00000 -0.00960 -0.00970 2.18673 A38 1.85245 0.00017 0.00000 0.01566 0.01551 1.86796 A39 1.81728 -0.00099 0.00000 -0.05520 -0.05509 1.76219 A40 1.85991 0.00092 0.00000 0.00892 0.00902 1.86894 A41 2.19276 -0.00022 0.00000 -0.00644 -0.00728 2.18549 A42 2.10769 -0.00056 0.00000 0.00982 0.01022 2.11792 A43 1.90698 -0.00054 0.00000 -0.00538 -0.00543 1.90155 A44 2.34895 0.00014 0.00000 0.00598 0.00600 2.35495 A45 2.02723 0.00040 0.00000 -0.00058 -0.00056 2.02667 A46 1.88373 0.00046 0.00000 0.00235 0.00233 1.88606 A47 0.88188 0.00119 0.00000 0.01614 0.01469 0.89657 A48 1.41318 -0.00067 0.00000 0.04130 0.04163 1.45482 A49 1.45113 -0.00011 0.00000 -0.04654 -0.04779 1.40334 D1 -0.63552 -0.00035 0.00000 0.01154 0.01219 -0.62334 D2 -2.77275 -0.00181 0.00000 0.09193 0.09039 -2.68236 D3 1.45348 0.00077 0.00000 0.06735 0.06785 1.52133 D4 2.92002 -0.00035 0.00000 0.02586 0.02652 2.94654 D5 0.78280 -0.00181 0.00000 0.10625 0.10472 0.88752 D6 -1.27416 0.00077 0.00000 0.08167 0.08218 -1.19197 D7 0.59747 0.00049 0.00000 0.01539 0.01517 0.61264 D8 -2.70732 0.00011 0.00000 0.01613 0.01604 -2.69128 D9 -2.97218 0.00048 0.00000 0.00110 0.00092 -2.97126 D10 0.00622 0.00010 0.00000 0.00184 0.00178 0.00800 D11 0.11065 -0.00024 0.00000 -0.02371 -0.02417 0.08649 D12 -2.02015 -0.00021 0.00000 -0.11656 -0.11622 -2.13637 D13 2.19996 0.00025 0.00000 -0.05349 -0.05395 2.14602 D14 -1.06220 0.00099 0.00000 -0.06447 -0.06387 -1.12607 D15 2.26521 -0.00037 0.00000 -0.14491 -0.14535 2.11986 D16 0.13441 -0.00034 0.00000 -0.23777 -0.23741 -0.10299 D17 -1.92866 0.00012 0.00000 -0.17469 -0.17513 -2.10379 D18 1.09236 0.00087 0.00000 -0.18567 -0.18505 0.90730 D19 -1.95450 -0.00114 0.00000 -0.08715 -0.08763 -2.04213 D20 2.19789 -0.00112 0.00000 -0.18000 -0.17968 2.01821 D21 0.13481 -0.00066 0.00000 -0.11693 -0.11741 0.01740 D22 -3.12735 0.00009 0.00000 -0.12791 -0.12733 3.02850 D23 0.46957 -0.00067 0.00000 0.00683 0.00718 0.47675 D24 -3.05071 -0.00027 0.00000 0.00452 0.00488 -3.04583 D25 -1.27456 0.00010 0.00000 0.01042 0.00925 -1.26531 D26 2.57875 0.00081 0.00000 0.12263 0.12465 2.70340 D27 -0.94153 0.00121 0.00000 0.12031 0.12235 -0.81918 D28 0.83462 0.00157 0.00000 0.12621 0.12672 0.96134 D29 -1.65218 -0.00035 0.00000 0.03782 0.03782 -1.61436 D30 1.11073 0.00005 0.00000 0.03550 0.03551 1.14624 D31 2.88688 0.00041 0.00000 0.04140 0.03989 2.92677 D32 2.43079 -0.00218 0.00000 0.00433 0.00511 2.43590 D33 0.88570 -0.00241 0.00000 0.10105 0.10140 0.98710 D34 -2.12521 0.00110 0.00000 0.12883 0.12570 -1.99950 D35 2.61289 0.00087 0.00000 0.22555 0.22199 2.83489 D36 -0.89475 -0.00114 0.00000 -0.02694 -0.02744 -0.92219 D37 -2.43984 -0.00137 0.00000 0.06978 0.06885 -2.37099 D38 -0.55589 0.00001 0.00000 0.01347 0.01366 -0.54223 D39 2.73968 0.00050 0.00000 0.02302 0.02308 2.76276 D40 2.98189 -0.00024 0.00000 0.00860 0.00871 2.99059 D41 -0.00572 0.00024 0.00000 0.01815 0.01813 0.01240 D42 1.17477 -0.00068 0.00000 -0.01536 -0.01469 1.16008 D43 -1.81284 -0.00019 0.00000 -0.00581 -0.00527 -1.81811 D44 1.26353 -0.00130 0.00000 -0.08012 -0.08048 1.18305 D45 -1.72408 -0.00082 0.00000 -0.07057 -0.07106 -1.79514 D46 1.04405 -0.00103 0.00000 0.09785 0.09829 1.14234 D47 3.00340 -0.00035 0.00000 0.09092 0.09118 3.09458 D48 -1.09559 0.00117 0.00000 0.11937 0.11985 -0.97574 D49 0.86376 0.00185 0.00000 0.11244 0.11274 0.97650 D50 3.07035 -0.00020 0.00000 0.12154 0.12149 -3.09135 D51 -1.25349 0.00048 0.00000 0.11462 0.11437 -1.13911 D52 0.01103 0.00001 0.00000 -0.01620 -0.01621 -0.00518 D53 -2.96791 0.00040 0.00000 -0.01670 -0.01683 -2.98475 D54 2.99956 -0.00049 0.00000 -0.02642 -0.02633 2.97323 D55 0.02062 -0.00010 0.00000 -0.02692 -0.02695 -0.00634 D56 -0.01096 0.00005 0.00000 0.00539 0.00538 -0.00558 D57 -2.68637 0.00012 0.00000 0.03429 0.03438 -2.65198 D58 3.13403 -0.00032 0.00000 0.00004 0.00000 3.13403 D59 0.45863 -0.00026 0.00000 0.02894 0.02900 0.48763 D60 0.00711 -0.00006 0.00000 -0.00687 -0.00689 0.00022 D61 -3.13718 0.00024 0.00000 -0.00265 -0.00263 -3.13980 D62 1.93955 -0.00067 0.00000 -0.05337 -0.05337 1.88618 D63 0.01004 -0.00002 0.00000 -0.00169 -0.00169 0.00836 D64 -2.61557 -0.00016 0.00000 -0.02926 -0.02933 -2.64490 D65 -1.70054 -0.00065 0.00000 -0.07991 -0.07982 -1.78036 D66 2.65313 0.00000 0.00000 -0.02824 -0.02814 2.62500 D67 0.02752 -0.00015 0.00000 -0.05581 -0.05578 -0.02826 D68 -1.96000 -0.00014 0.00000 -0.00013 -0.00002 -1.96003 D69 1.19098 -0.00008 0.00000 -0.00231 -0.00223 1.18875 D70 -0.00605 -0.00002 0.00000 -0.00251 -0.00250 -0.00854 D71 -3.13825 0.00005 0.00000 -0.00468 -0.00470 3.14024 D72 2.65005 0.00021 0.00000 0.01762 0.01759 2.66764 D73 -0.48216 0.00028 0.00000 0.01545 0.01539 -0.46677 D74 -1.34567 0.00039 0.00000 -0.03375 -0.03660 -1.38228 D75 -2.23594 -0.00084 0.00000 -0.05401 -0.05127 -2.28721 D76 2.37870 -0.00018 0.00000 -0.06368 -0.06653 2.31216 D77 1.48843 -0.00141 0.00000 -0.08394 -0.08120 1.40723 D78 -0.00081 0.00005 0.00000 0.00583 0.00583 0.00501 D79 3.13333 -0.00001 0.00000 0.00760 0.00761 3.14094 Item Value Threshold Converged? Maximum Force 0.004787 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.280597 0.001800 NO RMS Displacement 0.074092 0.001200 NO Predicted change in Energy=-1.874305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499830 -1.112743 2.172141 2 6 0 0.777430 -0.544456 2.696618 3 6 0 0.737983 0.979290 2.751879 4 6 0 -0.588471 1.582271 2.389282 5 6 0 -1.766802 0.871938 2.584766 6 6 0 -1.722065 -0.512183 2.476756 7 1 0 1.575404 1.439594 2.144834 8 1 0 1.568566 -0.850479 1.975620 9 1 0 0.980456 -0.971259 3.705675 10 1 0 -0.478665 -2.187519 1.923526 11 1 0 -0.627566 2.680808 2.327703 12 1 0 -2.731671 1.395975 2.665903 13 1 0 -2.651651 -1.101780 2.477061 14 1 0 0.946139 1.314394 3.819383 15 6 0 -1.642276 -0.672711 -0.454494 16 6 0 -0.346849 -0.289233 0.174593 17 6 0 -0.349005 1.118142 0.289340 18 6 0 -1.647257 1.599336 -0.256811 19 8 0 -2.397261 0.490329 -0.698899 20 1 0 0.542703 -0.910706 0.039835 21 1 0 0.537513 1.750013 0.282202 22 8 0 -2.169244 2.692858 -0.401106 23 8 0 -2.156186 -1.729155 -0.785680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493123 0.000000 3 C 2.498976 1.525258 0.000000 4 C 2.705200 2.546195 1.501514 0.000000 5 C 2.390489 2.914069 2.512648 1.389695 0.000000 6 C 1.395464 2.509353 2.889987 2.383155 1.389050 7 H 3.289645 2.208548 1.132103 2.182308 3.418496 8 H 2.094198 1.113277 2.154182 3.277529 3.802954 9 H 2.136116 1.114260 2.184756 3.273368 3.493027 10 H 1.103358 2.207962 3.492145 3.800039 3.384791 11 H 3.798888 3.537293 2.222570 1.100956 2.153126 12 H 3.393904 4.009988 3.495643 2.168993 1.100986 13 H 2.173345 3.481006 3.986978 3.386524 2.165668 14 H 3.270355 2.178161 1.138063 2.114704 3.013319 15 C 2.897935 3.975038 4.321523 3.779221 3.411532 16 C 2.166050 2.773040 3.070572 2.909597 3.028782 17 C 2.923104 3.134976 2.695352 2.163912 2.709196 18 C 3.817299 4.381517 3.889221 2.850110 2.935636 19 O 3.796440 4.762245 4.687932 3.741781 3.365347 20 H 2.382105 2.692161 3.311405 3.607546 3.871473 21 H 3.583759 3.339394 2.594900 2.394945 3.373823 22 O 4.887857 5.362741 4.618398 3.393894 3.520390 23 O 3.445604 4.704892 5.312834 4.848057 4.275185 6 7 8 9 10 6 C 0.000000 7 H 3.846155 0.000000 8 H 3.345719 2.296327 0.000000 9 H 3.004099 2.932984 1.831270 0.000000 10 H 2.158439 4.174221 2.445719 2.604683 0.000000 11 H 3.378660 2.535179 4.173362 4.221628 4.887345 12 H 2.167060 4.338699 4.900519 4.523805 4.297510 13 H 1.100797 4.943374 4.257326 3.836499 2.491405 14 H 3.501191 1.793255 2.910937 2.288736 4.229388 15 C 2.936727 4.644545 4.030702 4.926952 3.050183 16 C 2.690889 3.250500 2.688402 3.833463 2.584499 17 C 3.054185 2.692497 3.224296 4.219527 3.689819 18 C 3.454924 4.022308 4.618101 5.405010 4.523245 19 O 3.397898 4.976946 4.967756 5.739816 4.210582 20 H 3.350609 3.319850 2.191640 3.692381 2.494341 21 H 3.878053 2.154757 3.270060 4.395644 4.385284 22 O 4.330630 4.698391 5.672327 6.341295 5.663926 23 O 3.508984 5.705580 4.719176 5.530388 3.219313 11 12 13 14 15 11 H 0.000000 12 H 2.488460 0.000000 13 H 4.292691 2.506162 0.000000 14 H 2.562957 3.855315 4.536938 0.000000 15 C 4.473963 3.899118 3.130009 5.377220 0.000000 16 C 3.679107 3.838480 3.357633 4.186637 1.490281 17 C 2.583495 3.376735 3.875093 3.765251 2.330877 18 C 2.981453 3.124031 3.972265 4.839654 2.280636 19 O 4.134046 3.500560 3.561776 5.680869 1.407977 20 H 4.416203 4.789419 4.022496 4.404408 2.252806 21 H 2.531375 4.061396 4.808419 3.587254 3.341226 22 O 3.134217 3.377096 4.787049 5.423865 3.406993 23 O 5.610491 4.691593 3.359250 6.331999 1.220599 16 17 18 19 20 16 C 0.000000 17 C 1.412046 0.000000 18 C 2.333209 1.488384 0.000000 19 O 2.361122 2.359262 1.409909 0.000000 20 H 1.093476 2.230161 3.344284 3.339463 0.000000 21 H 2.225354 1.088681 2.255318 3.340997 2.671740 22 O 3.541952 2.503941 1.220280 2.234235 4.531530 23 O 2.503837 3.539585 3.408455 2.234224 2.938593 21 22 23 21 H 0.000000 22 O 2.946591 0.000000 23 O 4.527802 4.438724 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 -1.367037 1.342094 0.267028 2 6 0 -2.462141 0.723322 -0.537513 3 6 0 -2.366624 -0.798916 -0.546473 4 6 0 -1.286873 -1.361126 0.332504 5 6 0 -0.855483 -0.667268 1.456655 6 6 0 -0.899137 0.720748 1.425613 7 1 0 -2.287866 -1.204793 -1.600379 8 1 0 -2.323403 1.091160 -1.579066 9 1 0 -3.445739 1.055074 -0.132480 10 1 0 -1.256609 2.435045 0.163766 11 1 0 -1.127893 -2.449240 0.279233 12 1 0 -0.349837 -1.192900 2.281400 13 1 0 -0.433263 1.311331 2.229309 14 1 0 -3.341757 -1.231234 -0.149732 15 6 0 1.479073 1.148966 -0.243254 16 6 0 0.272545 0.704567 -0.996738 17 6 0 0.288956 -0.707382 -0.998624 18 6 0 1.496062 -1.131601 -0.238216 19 8 0 2.189614 0.016074 0.197297 20 1 0 -0.154695 1.332422 -1.783474 21 1 0 -0.144181 -1.339273 -1.772144 22 8 0 1.989549 -2.205322 0.066214 23 8 0 1.954487 2.233246 0.053697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602204 0.8426681 0.6420747 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 467.5620753248 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.017361 0.001756 0.001039 Ang= 2.00 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) = -0.489841719179E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 -0.006699867 -0.004700269 0.004632956 2 6 -0.011523109 0.012539163 -0.017386928 3 6 -0.000780435 0.010331003 0.013719173 4 6 0.011141837 -0.002235410 -0.002941520 5 6 -0.001690973 0.005332881 0.002275904 6 6 0.001059720 -0.008468743 -0.001113803 7 1 -0.006604592 -0.004819782 0.000953175 8 1 0.010638258 -0.003473736 0.001888022 9 1 0.001850834 -0.001484512 0.002715705 10 1 0.000391780 0.000381456 -0.001350635 11 1 0.001832034 0.000820082 -0.001016462 12 1 0.000045928 0.000099657 0.000578385 13 1 -0.000064123 -0.000264699 -0.000578165 14 1 -0.000743319 -0.003092500 -0.004741680 15 6 0.000125584 -0.000771326 0.002465598 16 6 0.001887358 0.001795006 0.000130425 17 6 -0.002755506 -0.004334181 0.000992836 18 6 0.000745460 -0.000989947 0.000238729 19 8 -0.000023750 0.000333798 0.000349874 20 1 -0.000524362 -0.000653223 -0.000372180 21 1 0.001370190 0.003020020 -0.000982021 22 8 0.000037190 0.000344028 -0.000104963 23 8 0.000283862 0.000291234 -0.000352423 ------------------------------------------------------------------- Cartesian Forces: Max 0.017386928 RMS 0.004709968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008571767 RMS 0.001934786 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 --- -0.04500 -0.00599 0.00339 0.00816 0.01107 Eigenvalues --- 0.01181 0.01243 0.01389 0.01779 0.01994 Eigenvalues --- 0.02112 0.02464 0.02642 0.02838 0.03046 Eigenvalues --- 0.03081 0.03441 0.04174 0.04616 0.05340 Eigenvalues --- 0.05856 0.06619 0.07148 0.07446 0.07810 Eigenvalues --- 0.08291 0.09336 0.10284 0.10376 0.11067 Eigenvalues --- 0.11416 0.12662 0.14157 0.15899 0.16958 Eigenvalues --- 0.17512 0.18862 0.22703 0.24353 0.26050 Eigenvalues --- 0.29589 0.30305 0.30791 0.32764 0.33862 Eigenvalues --- 0.34378 0.35168 0.35995 0.36608 0.36797 Eigenvalues --- 0.37697 0.38849 0.41464 0.42545 0.47125 Eigenvalues --- 0.49148 0.52042 0.69121 0.76292 0.81020 Eigenvalues --- 1.18908 1.19978 1.43196 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D73 D72 1 -0.48481 0.23736 0.20986 -0.18548 -0.18482 D76 D38 D29 D77 D66 1 0.18207 -0.17734 0.17401 0.16547 -0.16413 RFO step: Lambda0=4.014624846D-06 Lambda=-9.08084396D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.05897420 RMS(Int)= 0.00280670 Iteration 2 RMS(Cart)= 0.00345268 RMS(Int)= 0.00153641 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00153640 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82159 0.00318 0.00000 0.00635 0.00695 2.82854 R2 2.63705 -0.00320 0.00000 -0.00491 -0.00322 2.63383 R3 2.08505 -0.00006 0.00000 -0.00056 -0.00056 2.08448 R4 2.88232 -0.00179 0.00000 -0.02225 -0.02326 2.85906 R5 2.10379 0.00729 0.00000 0.05243 0.05243 2.15622 R6 2.10565 0.00337 0.00000 0.04313 0.04313 2.14878 R7 2.83745 -0.00857 0.00000 -0.02682 -0.02738 2.81007 R8 2.13936 -0.00736 0.00000 -0.02735 -0.02735 2.11201 R9 2.15063 -0.00549 0.00000 -0.02773 -0.02773 2.12290 R10 4.90365 -0.00031 0.00000 -0.05623 -0.05454 4.84911 R11 2.62614 0.00444 0.00000 0.00579 0.00503 2.63117 R12 2.08051 0.00104 0.00000 0.00370 0.00457 2.08508 R13 4.08920 -0.00299 0.00000 0.01548 0.01493 4.10413 R14 4.52579 0.00028 0.00000 0.00418 0.00319 4.52898 R15 2.62492 0.00763 0.00000 0.02087 0.02183 2.64675 R16 2.08056 0.00005 0.00000 0.00043 0.00043 2.08100 R17 2.08020 0.00020 0.00000 -0.00002 -0.00002 2.08019 R18 4.78361 0.00005 0.00000 0.06358 0.06225 4.84586 R19 2.81622 -0.00102 0.00000 0.00246 0.00246 2.81868 R20 2.66069 0.00039 0.00000 0.00150 0.00148 2.66217 R21 2.30660 -0.00028 0.00000 -0.00060 -0.00060 2.30600 R22 2.66838 -0.00114 0.00000 -0.00897 -0.00895 2.65943 R23 2.06637 -0.00001 0.00000 0.00201 0.00201 2.06838 R24 2.81264 -0.00124 0.00000 -0.00264 -0.00262 2.81002 R25 2.05731 0.00208 0.00000 0.00070 0.00114 2.05845 R26 2.66434 -0.00022 0.00000 0.00101 0.00100 2.66534 R27 2.30599 0.00030 0.00000 -0.00005 -0.00005 2.30595 A1 2.10454 -0.00262 0.00000 -0.00074 -0.00312 2.10142 A2 2.01915 0.00169 0.00000 0.00732 0.00748 2.02663 A3 2.07739 0.00119 0.00000 0.01604 0.01640 2.09379 A4 1.95070 0.00478 0.00000 0.05665 0.04848 1.99918 A5 1.85021 0.00205 0.00000 0.09248 0.08773 1.93794 A6 1.90517 -0.00247 0.00000 -0.02763 -0.02506 1.88011 A7 1.89279 -0.00093 0.00000 0.05365 0.04681 1.93960 A8 1.93324 -0.00156 0.00000 -0.06949 -0.06751 1.86573 A9 1.93020 -0.00173 0.00000 -0.10044 -0.09937 1.83082 A10 1.99905 -0.00105 0.00000 -0.02135 -0.02396 1.97509 A11 1.94726 -0.00178 0.00000 -0.01418 -0.01900 1.92826 A12 1.90013 0.00161 0.00000 0.02312 0.02425 1.92439 A13 1.83821 -0.00272 0.00000 -0.11853 -0.11863 1.71958 A14 1.93981 0.00034 0.00000 -0.06481 -0.06473 1.87508 A15 1.84403 0.00023 0.00000 0.02236 0.02114 1.86518 A16 1.82136 0.00103 0.00000 0.06901 0.07144 1.89280 A17 0.95947 -0.00062 0.00000 -0.05377 -0.05088 0.90860 A18 2.53118 0.00100 0.00000 0.09226 0.09156 2.62273 A19 2.10577 -0.00026 0.00000 -0.01003 -0.01180 2.09396 A20 2.03261 -0.00008 0.00000 -0.01379 -0.01322 2.01940 A21 1.62127 0.00058 0.00000 0.00467 0.00521 1.62648 A22 2.08034 0.00024 0.00000 0.00837 0.00871 2.08905 A23 1.69180 -0.00110 0.00000 0.02160 0.02126 1.71306 A24 2.16301 -0.00064 0.00000 0.02268 0.02142 2.18444 A25 1.73520 0.00082 0.00000 0.01328 0.01279 1.74799 A26 2.06131 0.00112 0.00000 0.01457 0.01174 2.07305 A27 2.10616 -0.00039 0.00000 -0.00291 -0.00169 2.10448 A28 2.10393 -0.00074 0.00000 -0.00986 -0.00842 2.09551 A29 2.06465 -0.00233 0.00000 -0.00658 -0.00689 2.05776 A30 2.10504 0.00062 0.00000 0.00437 0.00467 2.10971 A31 2.10190 0.00163 0.00000 0.00180 0.00184 2.10375 A32 1.90374 -0.00014 0.00000 0.00010 0.00008 1.90382 A33 2.35073 0.00010 0.00000 0.00056 0.00054 2.35127 A34 2.02871 0.00003 0.00000 -0.00068 -0.00070 2.02801 A35 1.86444 -0.00009 0.00000 -0.00320 -0.00321 1.86123 A36 2.10467 -0.00045 0.00000 -0.00979 -0.00982 2.09485 A37 2.18673 0.00078 0.00000 0.00383 0.00370 2.19044 A38 1.86796 -0.00129 0.00000 0.01046 0.01052 1.87847 A39 1.76219 -0.00045 0.00000 -0.03090 -0.03065 1.73154 A40 1.86894 0.00074 0.00000 0.00729 0.00725 1.87619 A41 2.18549 0.00055 0.00000 0.00540 0.00530 2.19079 A42 2.11792 -0.00111 0.00000 -0.00088 -0.00105 2.11687 A43 1.90155 -0.00039 0.00000 -0.00400 -0.00397 1.89757 A44 2.35495 0.00003 0.00000 0.00242 0.00240 2.35735 A45 2.02667 0.00036 0.00000 0.00159 0.00158 2.02825 A46 1.88606 -0.00012 0.00000 -0.00013 -0.00015 1.88592 A47 0.89657 -0.00157 0.00000 -0.00890 -0.00903 0.88754 A48 1.45482 -0.00336 0.00000 0.02987 0.02937 1.48418 A49 1.40334 -0.00066 0.00000 -0.00959 -0.00948 1.39387 D1 -0.62334 0.00091 0.00000 0.16295 0.16468 -0.45866 D2 -2.68236 -0.00178 0.00000 0.01207 0.00912 -2.67324 D3 1.52133 0.00041 0.00000 0.09347 0.09307 1.61440 D4 2.94654 -0.00008 0.00000 0.10310 0.10556 3.05210 D5 0.88752 -0.00276 0.00000 -0.04778 -0.05000 0.83752 D6 -1.19197 -0.00057 0.00000 0.03362 0.03395 -1.15802 D7 0.61264 -0.00148 0.00000 -0.06019 -0.05958 0.55306 D8 -2.69128 -0.00189 0.00000 -0.06294 -0.06202 -2.75330 D9 -2.97126 -0.00039 0.00000 -0.00065 -0.00058 -2.97184 D10 0.00800 -0.00080 0.00000 -0.00340 -0.00302 0.00499 D11 0.08649 -0.00249 0.00000 -0.19061 -0.19191 -0.10542 D12 -2.13637 -0.00052 0.00000 -0.07023 -0.07235 -2.20871 D13 2.14602 -0.00173 0.00000 -0.15958 -0.16359 1.98243 D14 -1.12607 -0.00212 0.00000 -0.16420 -0.16499 -1.29106 D15 2.11986 0.00217 0.00000 -0.01259 -0.01156 2.10830 D16 -0.10299 0.00414 0.00000 0.10779 0.10801 0.00502 D17 -2.10379 0.00293 0.00000 0.01844 0.01676 -2.08703 D18 0.90730 0.00254 0.00000 0.01382 0.01536 0.92267 D19 -2.04213 -0.00155 0.00000 -0.14547 -0.14444 -2.18657 D20 2.01821 0.00042 0.00000 -0.02509 -0.02487 1.99333 D21 0.01740 -0.00079 0.00000 -0.11444 -0.11612 -0.09871 D22 3.02850 -0.00119 0.00000 -0.11906 -0.11752 2.91098 D23 0.47675 0.00236 0.00000 0.13600 0.13373 0.61047 D24 -3.04583 0.00212 0.00000 0.09413 0.09271 -2.95312 D25 -1.26531 0.00333 0.00000 0.10937 0.10763 -1.15768 D26 2.70340 -0.00068 0.00000 0.04185 0.04033 2.74373 D27 -0.81918 -0.00092 0.00000 -0.00001 -0.00069 -0.81987 D28 0.96134 0.00029 0.00000 0.01522 0.01423 0.97557 D29 -1.61436 0.00081 0.00000 0.10435 0.10334 -1.51102 D30 1.14624 0.00057 0.00000 0.06248 0.06232 1.20856 D31 2.92677 0.00178 0.00000 0.07772 0.07724 3.00401 D32 2.43590 0.00102 0.00000 0.02944 0.02683 2.46273 D33 0.98710 -0.00083 0.00000 0.06516 0.06261 1.04971 D34 -1.99950 0.00056 0.00000 0.08462 0.08802 -1.91149 D35 2.83489 -0.00128 0.00000 0.12034 0.12379 2.95868 D36 -0.92219 0.00017 0.00000 -0.00557 -0.00812 -0.93031 D37 -2.37099 -0.00168 0.00000 0.03016 0.02766 -2.34333 D38 -0.54223 -0.00130 0.00000 -0.02057 -0.02031 -0.56254 D39 2.76276 -0.00115 0.00000 -0.03203 -0.03126 2.73150 D40 2.99059 -0.00098 0.00000 0.02731 0.02726 3.01785 D41 0.01240 -0.00083 0.00000 0.01584 0.01631 0.02871 D42 1.16008 -0.00134 0.00000 -0.00382 -0.00377 1.15631 D43 -1.81811 -0.00119 0.00000 -0.01528 -0.01472 -1.83283 D44 1.18305 -0.00031 0.00000 -0.03859 -0.03965 1.14341 D45 -1.79514 -0.00015 0.00000 -0.05005 -0.05060 -1.84573 D46 1.14234 -0.00144 0.00000 0.06346 0.06275 1.20510 D47 3.09458 -0.00123 0.00000 0.06232 0.06154 -3.12707 D48 -0.97574 -0.00113 0.00000 0.06997 0.07079 -0.90495 D49 0.97650 -0.00092 0.00000 0.06883 0.06957 1.04607 D50 -3.09135 -0.00128 0.00000 0.05223 0.05225 -3.03911 D51 -1.13911 -0.00107 0.00000 0.05110 0.05103 -1.08809 D52 -0.00518 -0.00123 0.00000 -0.03196 -0.03066 -0.03584 D53 -2.98475 -0.00072 0.00000 -0.02947 -0.02851 -3.01326 D54 2.97323 -0.00135 0.00000 -0.01984 -0.01913 2.95410 D55 -0.00634 -0.00084 0.00000 -0.01735 -0.01697 -0.02331 D56 -0.00558 0.00048 0.00000 0.01115 0.01116 0.00557 D57 -2.65198 -0.00020 0.00000 0.02589 0.02580 -2.62618 D58 3.13403 -0.00003 0.00000 -0.00153 -0.00150 3.13252 D59 0.48763 -0.00071 0.00000 0.01321 0.01314 0.50077 D60 0.00022 -0.00038 0.00000 -0.00895 -0.00897 -0.00875 D61 -3.13980 0.00002 0.00000 0.00110 0.00105 -3.13875 D62 1.88618 -0.00110 0.00000 -0.03602 -0.03578 1.85040 D63 0.00836 -0.00037 0.00000 -0.00864 -0.00866 -0.00030 D64 -2.64490 -0.00042 0.00000 -0.03248 -0.03264 -2.67754 D65 -1.78036 -0.00085 0.00000 -0.05674 -0.05656 -1.83692 D66 2.62500 -0.00011 0.00000 -0.02936 -0.02943 2.59557 D67 -0.02826 -0.00017 0.00000 -0.05320 -0.05341 -0.08167 D68 -1.96003 0.00150 0.00000 0.00221 0.00216 -1.95787 D69 1.18875 0.00094 0.00000 0.00110 0.00105 1.18980 D70 -0.00854 0.00015 0.00000 0.00348 0.00350 -0.00504 D71 3.14024 -0.00041 0.00000 0.00238 0.00239 -3.14056 D72 2.66764 0.00074 0.00000 0.02820 0.02826 2.69590 D73 -0.46677 0.00017 0.00000 0.02710 0.02715 -0.43961 D74 -1.38228 -0.00016 0.00000 -0.03015 -0.03063 -1.41290 D75 -2.28721 0.00100 0.00000 -0.01758 -0.01722 -2.30443 D76 2.31216 -0.00078 0.00000 -0.05955 -0.06009 2.25207 D77 1.40723 0.00038 0.00000 -0.04698 -0.04669 1.36054 D78 0.00501 0.00015 0.00000 0.00350 0.00352 0.00853 D79 3.14094 0.00059 0.00000 0.00438 0.00440 -3.13785 Item Value Threshold Converged? Maximum Force 0.008572 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.231534 0.001800 NO RMS Displacement 0.060048 0.001200 NO Predicted change in Energy=-5.968192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505948 -1.138850 2.203905 2 6 0 0.780099 -0.491794 2.613553 3 6 0 0.701222 1.009134 2.786765 4 6 0 -0.610691 1.577068 2.377394 5 6 0 -1.779703 0.851114 2.589651 6 6 0 -1.726568 -0.546926 2.523720 7 1 0 1.489888 1.515069 2.177561 8 1 0 1.627347 -0.780224 1.905800 9 1 0 1.080262 -0.925449 3.620930 10 1 0 -0.457956 -2.218908 1.985007 11 1 0 -0.655422 2.677414 2.309009 12 1 0 -2.751747 1.363400 2.662924 13 1 0 -2.650138 -1.144353 2.566488 14 1 0 0.853529 1.284803 3.865105 15 6 0 -1.677906 -0.651928 -0.462109 16 6 0 -0.367375 -0.326264 0.171344 17 6 0 -0.312169 1.075320 0.285529 18 6 0 -1.578339 1.619598 -0.272804 19 8 0 -2.374510 0.544943 -0.720647 20 1 0 0.492805 -0.986107 0.020636 21 1 0 0.598204 1.672942 0.310213 22 8 0 -2.046722 2.736376 -0.422624 23 8 0 -2.236768 -1.683653 -0.797225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496800 0.000000 3 C 2.531960 1.512947 0.000000 4 C 2.723469 2.504048 1.487027 0.000000 5 C 2.393995 2.890771 2.493755 1.392354 0.000000 6 C 1.393761 2.508881 2.895631 2.403735 1.400602 7 H 3.320744 2.172876 1.117628 2.110973 3.361678 8 H 2.183673 1.141024 2.199001 3.284515 3.838868 9 H 2.137653 1.137085 2.140588 3.266235 3.521237 10 H 1.103062 2.216027 3.522324 3.819258 3.396711 11 H 3.820636 3.492470 2.202701 1.103376 2.162901 12 H 3.393460 3.989752 3.473304 2.170553 1.101215 13 H 2.174637 3.492073 3.989692 3.406058 2.177174 14 H 3.237569 2.174413 1.123392 2.107758 2.957833 15 C 2.952661 3.940447 4.355980 3.764326 3.403342 16 C 2.193355 2.703420 3.124998 2.923787 3.037944 17 C 2.936029 3.011410 2.699541 2.171812 2.740967 18 C 3.859164 4.283837 3.863939 2.821648 2.970650 19 O 3.857420 4.705664 4.688021 3.711361 3.377219 20 H 2.405722 2.655202 3.417000 3.652653 3.890952 21 H 3.565305 3.166156 2.566040 2.396635 3.394949 22 O 4.928490 5.256460 4.564508 3.353548 3.563610 23 O 3.507040 4.706954 5.359838 4.832663 4.254983 6 7 8 9 10 6 C 0.000000 7 H 3.836305 0.000000 8 H 3.418332 2.315409 0.000000 9 H 3.037341 2.864827 1.806118 0.000000 10 H 2.166821 4.215894 2.534675 2.591408 0.000000 11 H 3.404383 2.443497 4.162796 4.208843 4.911002 12 H 2.172490 4.272007 4.934047 4.565183 4.307433 13 H 1.100787 4.935950 4.343498 3.882738 2.509671 14 H 3.436777 1.818180 2.949916 2.235228 4.186974 15 C 2.988071 4.658181 4.067942 4.934927 3.151520 16 C 2.725761 3.296185 2.682039 3.788709 2.622915 17 C 3.105110 2.649636 3.135290 4.131203 3.709639 18 C 3.540670 3.928006 4.558715 5.357852 4.592069 19 O 3.483952 4.926898 4.966805 5.739929 4.316551 20 H 3.374007 3.449983 2.209846 3.648410 2.506491 21 H 3.902818 2.075334 3.102106 4.236138 4.366567 22 O 4.423066 4.556332 5.593462 6.287871 5.733734 23 O 3.546989 5.741876 4.801449 5.576527 3.345367 11 12 13 14 15 11 H 0.000000 12 H 2.499293 0.000000 13 H 4.318691 2.511663 0.000000 14 H 2.576380 3.801241 4.456780 0.000000 15 C 4.450740 3.870467 3.218714 5.374371 0.000000 16 C 3.697927 3.840334 3.408371 4.210702 1.491580 17 C 2.603651 3.418558 3.949155 3.770424 2.325422 18 C 2.938793 3.171911 4.104845 4.811274 2.281574 19 O 4.084300 3.501532 3.706069 5.656567 1.408758 20 H 4.469503 4.798852 4.047776 4.479631 2.248711 21 H 2.564318 4.105269 4.855889 3.585122 3.343976 22 O 3.066107 3.450034 4.935480 5.376164 3.408547 23 O 5.582853 4.639220 3.431658 6.332376 1.220281 16 17 18 19 20 16 C 0.000000 17 C 1.407311 0.000000 18 C 2.334540 1.486997 0.000000 19 O 2.362889 2.355195 1.410438 0.000000 20 H 1.094538 2.228819 3.341473 3.333933 0.000000 21 H 2.224512 1.089284 2.253906 3.342467 2.676847 22 O 3.542989 2.503849 1.220255 2.235764 4.527975 23 O 2.505047 3.533889 3.408814 2.234161 2.933604 21 22 23 21 H 0.000000 22 O 2.943395 0.000000 23 O 4.531028 4.439943 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 -1.395954 1.385981 0.221258 2 6 0 -2.382644 0.666830 -0.644579 3 6 0 -2.369786 -0.838674 -0.495249 4 6 0 -1.275757 -1.329966 0.383946 5 6 0 -0.879928 -0.579035 1.487608 6 6 0 -0.960988 0.817443 1.417142 7 1 0 -2.244644 -1.329414 -1.491545 8 1 0 -2.267610 0.972748 -1.737793 9 1 0 -3.422889 1.019300 -0.350268 10 1 0 -1.321410 2.476117 0.070290 11 1 0 -1.109488 -2.420720 0.376917 12 1 0 -0.378199 -1.060117 2.341718 13 1 0 -0.545305 1.443110 2.221803 14 1 0 -3.335236 -1.192995 -0.043174 15 6 0 1.509555 1.125411 -0.235173 16 6 0 0.297152 0.710447 -0.998517 17 6 0 0.279631 -0.696745 -0.993212 18 6 0 1.472157 -1.155855 -0.232779 19 8 0 2.194001 -0.025253 0.203127 20 1 0 -0.090717 1.347955 -1.799239 21 1 0 -0.185512 -1.326766 -1.750348 22 8 0 1.936265 -2.242278 0.072691 23 8 0 2.012281 2.197001 0.061553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2505939 0.8413546 0.6425502 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 467.1284990329 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.012879 0.005021 0.005066 Ang= 1.69 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) = -0.494587460883E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 0.001055965 0.004923547 0.003487313 2 6 0.008003546 -0.013320825 0.005232988 3 6 -0.003979626 0.003550241 -0.005757249 4 6 -0.009672151 0.000484751 0.005955113 5 6 0.001457983 0.002435875 0.000017783 6 6 0.007175274 -0.001149722 -0.003816010 7 1 0.007085541 0.000379253 0.002292099 8 1 -0.010391966 0.003851499 0.005185925 9 1 -0.002515967 -0.001042978 -0.005436554 10 1 0.000386004 0.001589755 -0.001032779 11 1 -0.000383315 -0.000555546 -0.002656058 12 1 0.000220050 -0.000212507 -0.000098936 13 1 0.000466389 0.000454455 -0.000355565 14 1 0.002572138 -0.000478132 0.000837684 15 6 0.000312594 -0.000571046 0.002226471 16 6 0.000730713 0.003618821 -0.006485085 17 6 -0.001456696 -0.004453387 -0.001229859 18 6 -0.001189574 -0.001999035 0.000243380 19 8 -0.000172489 0.000496507 0.000728211 20 1 -0.001342682 -0.000700703 0.002073689 21 1 0.001220024 0.002610727 -0.001083613 22 8 0.000313051 -0.000029422 -0.000211904 23 8 0.000105192 0.000117871 -0.000117044 ------------------------------------------------------------------- Cartesian Forces: Max 0.013320825 RMS 0.003693873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011906688 RMS 0.001858185 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 --- -0.04510 -0.00161 0.00469 0.00892 0.01094 Eigenvalues --- 0.01238 0.01244 0.01641 0.01777 0.01987 Eigenvalues --- 0.02115 0.02460 0.02677 0.02870 0.03054 Eigenvalues --- 0.03271 0.03819 0.04266 0.04662 0.05332 Eigenvalues --- 0.05764 0.06730 0.07161 0.07509 0.07709 Eigenvalues --- 0.08221 0.09359 0.10072 0.10543 0.11090 Eigenvalues --- 0.11423 0.12661 0.14009 0.15750 0.17053 Eigenvalues --- 0.17764 0.18872 0.22761 0.24302 0.26159 Eigenvalues --- 0.29588 0.30324 0.30767 0.32737 0.33980 Eigenvalues --- 0.34462 0.35234 0.36041 0.36613 0.36829 Eigenvalues --- 0.37603 0.38842 0.41459 0.43069 0.46979 Eigenvalues --- 0.49386 0.52065 0.69016 0.76365 0.81135 Eigenvalues --- 1.18905 1.19977 1.43064 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D73 D72 1 -0.48414 0.24103 0.19323 -0.19000 -0.18977 D76 D38 D77 D29 D66 1 0.18889 -0.17400 0.17215 0.16028 -0.15983 RFO step: Lambda0=1.873922791D-04 Lambda=-3.59555765D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05991110 RMS(Int)= 0.00848377 Iteration 2 RMS(Cart)= 0.00696577 RMS(Int)= 0.00125024 Iteration 3 RMS(Cart)= 0.00010333 RMS(Int)= 0.00124590 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00124590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82854 -0.00751 0.00000 -0.00802 -0.00804 2.82051 R2 2.63383 -0.00556 0.00000 0.00107 0.00045 2.63427 R3 2.08448 -0.00133 0.00000 0.00030 0.00030 2.08479 R4 2.85906 0.00476 0.00000 0.02804 0.02829 2.88734 R5 2.15622 -0.01191 0.00000 -0.03712 -0.03712 2.11910 R6 2.14878 -0.00508 0.00000 -0.02929 -0.02929 2.11949 R7 2.81007 0.00439 0.00000 -0.01327 -0.01498 2.79509 R8 2.11201 0.00392 0.00000 0.00210 0.00210 2.11411 R9 2.12290 0.00104 0.00000 0.00863 0.00863 2.13154 R10 4.84911 0.00260 0.00000 0.02507 0.02283 4.87194 R11 2.63117 -0.00527 0.00000 -0.00340 -0.00291 2.62825 R12 2.08508 -0.00019 0.00000 0.00486 0.00492 2.08999 R13 4.10413 0.00092 0.00000 -0.01177 -0.01134 4.09279 R14 4.52898 0.00091 0.00000 0.01386 0.01535 4.54433 R15 2.64675 -0.00035 0.00000 0.00022 0.00013 2.64689 R16 2.08100 -0.00030 0.00000 -0.00114 -0.00114 2.07986 R17 2.08019 -0.00065 0.00000 0.00018 0.00018 2.08037 R18 4.84586 0.00021 0.00000 -0.01300 -0.01162 4.83423 R19 2.81868 -0.00114 0.00000 -0.00480 -0.00480 2.81388 R20 2.66217 -0.00030 0.00000 0.00384 0.00386 2.66603 R21 2.30600 -0.00012 0.00000 0.00038 0.00038 2.30638 R22 2.65943 -0.00194 0.00000 0.00164 0.00161 2.66104 R23 2.06838 -0.00092 0.00000 -0.00037 -0.00037 2.06801 R24 2.81002 0.00021 0.00000 -0.00151 -0.00152 2.80850 R25 2.05845 0.00325 0.00000 0.01806 0.01824 2.07669 R26 2.66534 -0.00072 0.00000 -0.00101 -0.00099 2.66435 R27 2.30595 -0.00012 0.00000 0.00106 0.00106 2.30701 A1 2.10142 0.00215 0.00000 0.01559 0.01589 2.11731 A2 2.02663 -0.00166 0.00000 -0.00316 -0.00334 2.02329 A3 2.09379 -0.00021 0.00000 -0.00253 -0.00277 2.09102 A4 1.99918 -0.00220 0.00000 -0.02370 -0.02468 1.97449 A5 1.93794 -0.00042 0.00000 -0.02201 -0.02416 1.91378 A6 1.88011 -0.00050 0.00000 -0.00591 -0.00440 1.87571 A7 1.93960 -0.00020 0.00000 -0.02079 -0.02152 1.91808 A8 1.86573 0.00375 0.00000 0.05289 0.05278 1.91851 A9 1.83082 -0.00005 0.00000 0.02846 0.02850 1.85932 A10 1.97509 -0.00053 0.00000 0.00275 0.00064 1.97573 A11 1.92826 -0.00044 0.00000 -0.04322 -0.04369 1.88457 A12 1.92439 -0.00054 0.00000 -0.00012 -0.00192 1.92246 A13 1.71958 -0.00002 0.00000 -0.07484 -0.07555 1.64402 A14 1.87508 0.00239 0.00000 0.13174 0.13014 2.00522 A15 1.86518 0.00083 0.00000 -0.02462 -0.01938 1.84580 A16 1.89280 -0.00167 0.00000 -0.06659 -0.06981 1.82299 A17 0.90860 0.00295 0.00000 0.18138 0.17935 1.08794 A18 2.62273 0.00066 0.00000 0.08770 0.08771 2.71044 A19 2.09396 -0.00003 0.00000 -0.00251 -0.00274 2.09122 A20 2.01940 0.00008 0.00000 0.00509 0.00486 2.02426 A21 1.62648 0.00049 0.00000 0.01039 0.00947 1.63595 A22 2.08905 0.00051 0.00000 0.00428 0.00455 2.09360 A23 1.71306 -0.00171 0.00000 -0.01005 -0.00893 1.70413 A24 2.18444 -0.00103 0.00000 -0.00703 -0.00607 2.17837 A25 1.74799 -0.00005 0.00000 -0.01629 -0.01642 1.73157 A26 2.07305 -0.00218 0.00000 -0.01938 -0.01927 2.05378 A27 2.10448 0.00100 0.00000 0.01237 0.01239 2.11687 A28 2.09551 0.00103 0.00000 0.00793 0.00790 2.10341 A29 2.05776 0.00288 0.00000 0.01029 0.00937 2.06713 A30 2.10971 -0.00117 0.00000 -0.00428 -0.00394 2.10577 A31 2.10375 -0.00174 0.00000 -0.00592 -0.00535 2.09840 A32 1.90382 -0.00018 0.00000 -0.00292 -0.00298 1.90084 A33 2.35127 0.00011 0.00000 0.00336 0.00336 2.35463 A34 2.02801 0.00007 0.00000 -0.00058 -0.00058 2.02743 A35 1.86123 0.00109 0.00000 0.00528 0.00519 1.86642 A36 2.09485 -0.00066 0.00000 -0.01036 -0.01025 2.08460 A37 2.19044 0.00060 0.00000 0.00734 0.00736 2.19779 A38 1.87847 0.00080 0.00000 0.02348 0.02352 1.90199 A39 1.73154 -0.00028 0.00000 -0.00097 -0.00114 1.73040 A40 1.87619 -0.00092 0.00000 -0.00480 -0.00491 1.87127 A41 2.19079 0.00006 0.00000 -0.01804 -0.01885 2.17194 A42 2.11687 0.00103 0.00000 0.00830 0.00864 2.12551 A43 1.89757 0.00059 0.00000 0.00323 0.00311 1.90069 A44 2.35735 -0.00048 0.00000 -0.00211 -0.00212 2.35523 A45 2.02825 -0.00011 0.00000 -0.00121 -0.00124 2.02701 A46 1.88592 -0.00058 0.00000 -0.00072 -0.00076 1.88516 A47 0.88754 0.00061 0.00000 -0.00154 -0.00188 0.88566 A48 1.48418 0.00055 0.00000 -0.01182 -0.01215 1.47203 A49 1.39387 -0.00017 0.00000 -0.01422 -0.01474 1.37913 D1 -0.45866 -0.00112 0.00000 0.06802 0.06904 -0.38962 D2 -2.67324 0.00133 0.00000 0.13502 0.13581 -2.53743 D3 1.61440 0.00190 0.00000 0.11596 0.11702 1.73143 D4 3.05210 -0.00185 0.00000 0.04019 0.04018 3.09228 D5 0.83752 0.00061 0.00000 0.10719 0.10695 0.94447 D6 -1.15802 0.00118 0.00000 0.08813 0.08816 -1.06986 D7 0.55306 0.00105 0.00000 -0.00002 -0.00117 0.55189 D8 -2.75330 0.00069 0.00000 0.00011 -0.00104 -2.75434 D9 -2.97184 0.00153 0.00000 0.02895 0.02889 -2.94296 D10 0.00499 0.00117 0.00000 0.02908 0.02901 0.03400 D11 -0.10542 0.00187 0.00000 -0.09825 -0.09907 -0.20450 D12 -2.20871 -0.00052 0.00000 -0.23855 -0.23597 -2.44468 D13 1.98243 0.00220 0.00000 -0.12792 -0.12461 1.85782 D14 -1.29106 0.00269 0.00000 -0.06656 -0.06719 -1.35825 D15 2.10830 -0.00069 0.00000 -0.16595 -0.16737 1.94093 D16 0.00502 -0.00308 0.00000 -0.30624 -0.30427 -0.29926 D17 -2.08703 -0.00037 0.00000 -0.19561 -0.19291 -2.27994 D18 0.92267 0.00012 0.00000 -0.13425 -0.13549 0.78717 D19 -2.18657 0.00123 0.00000 -0.11321 -0.11470 -2.30127 D20 1.99333 -0.00116 0.00000 -0.25351 -0.25160 1.74173 D21 -0.09871 0.00156 0.00000 -0.14288 -0.14024 -0.23895 D22 2.91098 0.00205 0.00000 -0.08151 -0.08282 2.82816 D23 0.61047 -0.00107 0.00000 0.08529 0.08572 0.69619 D24 -2.95312 0.00044 0.00000 0.10339 0.10376 -2.84936 D25 -1.15768 0.00064 0.00000 0.09122 0.09095 -1.06673 D26 2.74373 -0.00029 0.00000 0.12520 0.12863 2.87236 D27 -0.81987 0.00122 0.00000 0.14330 0.14667 -0.67320 D28 0.97557 0.00142 0.00000 0.13114 0.13387 1.10944 D29 -1.51102 -0.00064 0.00000 0.10068 0.10084 -1.41018 D30 1.20856 0.00087 0.00000 0.11878 0.11888 1.32745 D31 3.00401 0.00107 0.00000 0.10661 0.10608 3.11008 D32 2.46273 -0.00097 0.00000 0.03447 0.03368 2.49641 D33 1.04971 -0.00033 0.00000 0.04330 0.04292 1.09263 D34 -1.91149 -0.00186 0.00000 0.01644 0.01172 -1.89977 D35 2.95868 -0.00122 0.00000 0.02527 0.02096 2.97964 D36 -0.93031 -0.00038 0.00000 0.11383 0.11717 -0.81314 D37 -2.34333 0.00027 0.00000 0.12266 0.12641 -2.21692 D38 -0.56254 -0.00008 0.00000 -0.01876 -0.01766 -0.58021 D39 2.73150 0.00095 0.00000 -0.02628 -0.02605 2.70546 D40 3.01785 -0.00154 0.00000 -0.03768 -0.03640 2.98145 D41 0.02871 -0.00050 0.00000 -0.04521 -0.04479 -0.01608 D42 1.15631 -0.00054 0.00000 -0.01318 -0.01253 1.14378 D43 -1.83283 0.00049 0.00000 -0.02071 -0.02092 -1.85374 D44 1.14341 -0.00075 0.00000 -0.01520 -0.01514 1.12826 D45 -1.84573 0.00028 0.00000 -0.02273 -0.02353 -1.86926 D46 1.20510 0.00013 0.00000 -0.00972 -0.00930 1.19580 D47 -3.12707 -0.00075 0.00000 -0.00827 -0.00796 -3.13503 D48 -0.90495 0.00032 0.00000 -0.00772 -0.00700 -0.91195 D49 1.04607 -0.00056 0.00000 -0.00627 -0.00566 1.04041 D50 -3.03911 0.00031 0.00000 -0.00460 -0.00474 -3.04385 D51 -1.08809 -0.00056 0.00000 -0.00315 -0.00341 -1.09149 D52 -0.03584 0.00135 0.00000 -0.01974 -0.02077 -0.05661 D53 -3.01326 0.00165 0.00000 -0.02002 -0.02102 -3.03428 D54 2.95410 0.00032 0.00000 -0.01184 -0.01203 2.94208 D55 -0.02331 0.00062 0.00000 -0.01212 -0.01228 -0.03559 D56 0.00557 0.00071 0.00000 0.01717 0.01711 0.02269 D57 -2.62618 -0.00129 0.00000 0.01040 0.01031 -2.61587 D58 3.13252 0.00074 0.00000 0.00412 0.00413 3.13665 D59 0.50077 -0.00126 0.00000 -0.00266 -0.00268 0.49809 D60 -0.00875 -0.00030 0.00000 0.00006 0.00014 -0.00861 D61 -3.13875 -0.00033 0.00000 0.01035 0.01034 -3.12841 D62 1.85040 -0.00117 0.00000 -0.01975 -0.01994 1.83046 D63 -0.00030 -0.00080 0.00000 -0.02648 -0.02643 -0.02673 D64 -2.67754 -0.00141 0.00000 0.00219 0.00177 -2.67577 D65 -1.83692 0.00051 0.00000 -0.01921 -0.01926 -1.85618 D66 2.59557 0.00088 0.00000 -0.02594 -0.02575 2.56982 D67 -0.08167 0.00027 0.00000 0.00273 0.00245 -0.07922 D68 -1.95787 0.00015 0.00000 0.00372 0.00375 -1.95411 D69 1.18980 -0.00022 0.00000 0.02391 0.02408 1.21388 D70 -0.00504 0.00064 0.00000 0.02750 0.02745 0.02241 D71 -3.14056 0.00026 0.00000 0.04769 0.04778 -3.09278 D72 2.69590 0.00094 0.00000 -0.00794 -0.00851 2.68739 D73 -0.43961 0.00056 0.00000 0.01224 0.01182 -0.42780 D74 -1.41290 -0.00002 0.00000 -0.03782 -0.03783 -1.45074 D75 -2.30443 -0.00055 0.00000 -0.03768 -0.03746 -2.34189 D76 2.25207 -0.00020 0.00000 -0.00100 -0.00100 2.25107 D77 1.36054 -0.00073 0.00000 -0.00086 -0.00063 1.35991 D78 0.00853 -0.00019 0.00000 -0.01650 -0.01658 -0.00805 D79 -3.13785 0.00010 0.00000 -0.03240 -0.03261 3.11272 Item Value Threshold Converged? Maximum Force 0.011907 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.388754 0.001800 NO RMS Displacement 0.061773 0.001200 NO Predicted change in Energy=-2.643333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507125 -1.106412 2.187641 2 6 0 0.791764 -0.475005 2.564353 3 6 0 0.677387 1.027217 2.818860 4 6 0 -0.615154 1.596007 2.378922 5 6 0 -1.791031 0.882864 2.586524 6 6 0 -1.724224 -0.514726 2.522019 7 1 0 1.581794 1.521078 2.383281 8 1 0 1.552017 -0.669598 1.763330 9 1 0 1.162081 -0.992048 3.488194 10 1 0 -0.468377 -2.182159 1.946057 11 1 0 -0.648403 2.696102 2.269957 12 1 0 -2.763417 1.393069 2.660746 13 1 0 -2.644124 -1.116801 2.578870 14 1 0 0.745347 1.240272 3.924429 15 6 0 -1.679353 -0.684264 -0.426978 16 6 0 -0.364470 -0.350940 0.187201 17 6 0 -0.310368 1.051240 0.305020 18 6 0 -1.571262 1.589830 -0.268424 19 8 0 -2.375936 0.513160 -0.694028 20 1 0 0.489764 -1.014884 0.022728 21 1 0 0.618274 1.638764 0.315020 22 8 0 -2.023042 2.707627 -0.460304 23 8 0 -2.240750 -1.717670 -0.753293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492548 0.000000 3 C 2.520690 1.527916 0.000000 4 C 2.711333 2.510557 1.479098 0.000000 5 C 2.400988 2.918070 2.483527 1.390812 0.000000 6 C 1.393998 2.516658 2.869397 2.388663 1.400672 7 H 3.362374 2.154364 1.118740 2.198229 3.438688 8 H 2.147303 1.121378 2.181353 3.195082 3.776739 9 H 2.119143 1.121584 2.181827 3.329727 3.612364 10 H 1.103221 2.210117 3.517763 3.805714 3.399114 11 H 3.806027 3.495236 2.200952 1.105978 2.166482 12 H 3.400307 4.017251 3.463811 2.176154 1.100615 13 H 2.172541 3.495345 3.960662 3.393527 2.174048 14 H 3.176798 2.189552 1.127960 2.089523 2.889800 15 C 2.896301 3.885649 4.361062 3.768982 3.398464 16 C 2.143093 2.646341 3.148081 2.942292 3.051901 17 C 2.870268 2.940869 2.701043 2.165810 2.725065 18 C 3.799258 4.227536 3.860606 2.814715 2.949378 19 O 3.797299 4.650574 4.682673 3.703503 3.352733 20 H 2.385165 2.615823 3.467526 3.686359 3.921292 21 H 3.508450 3.091540 2.578119 2.404758 3.396450 22 O 4.884312 5.215442 4.568262 3.358430 3.559038 23 O 3.468167 4.663382 5.367514 4.840846 4.256689 6 7 8 9 10 6 C 0.000000 7 H 3.885036 0.000000 8 H 3.366504 2.276903 0.000000 9 H 3.080923 2.777192 1.797549 0.000000 10 H 2.165460 4.255388 2.530459 2.540264 0.000000 11 H 3.395636 2.523351 4.052956 4.285371 4.892315 12 H 2.176890 4.355942 4.866510 4.667225 4.308160 13 H 1.100882 4.985483 4.297988 3.915307 2.503860 14 H 3.338496 1.775847 2.994774 2.312406 4.135229 15 C 2.954207 4.836958 3.903769 4.847376 3.056378 16 C 2.706868 3.480684 2.501728 3.692957 2.541207 17 C 3.060445 2.849595 2.925138 4.059031 3.629441 18 C 3.498446 4.120440 4.357512 5.315020 4.510895 19 O 3.438639 5.113644 4.781876 5.681039 4.227715 20 H 3.376145 3.632608 2.068163 3.530154 2.445355 21 H 3.872424 2.284715 2.880627 4.157636 4.294246 22 O 4.400807 4.742227 5.397337 6.278793 5.667236 23 O 3.527256 5.910958 4.670859 5.485982 3.262444 11 12 13 14 15 11 H 0.000000 12 H 2.514736 0.000000 13 H 4.314691 2.514036 0.000000 14 H 2.607539 3.732515 4.342215 0.000000 15 C 4.445581 3.876151 3.186376 5.340201 0.000000 16 C 3.701750 3.861987 3.391673 4.210762 1.489040 17 C 2.584728 3.418149 3.913721 3.774969 2.328501 18 C 2.918714 3.168594 4.072341 4.803008 2.282175 19 O 4.066303 3.489827 3.666137 5.621499 1.410803 20 H 4.485185 4.831208 4.045430 4.513792 2.239781 21 H 2.558166 4.122940 4.833363 3.633563 3.350539 22 O 3.056811 3.466580 4.924283 5.389155 3.409422 23 O 5.581845 4.648176 3.409848 6.288662 1.220482 16 17 18 19 20 16 C 0.000000 17 C 1.408161 0.000000 18 C 2.330349 1.486193 0.000000 19 O 2.359922 2.356735 1.409914 0.000000 20 H 1.094344 2.233556 3.334236 3.325793 0.000000 21 H 2.222846 1.098936 2.266467 3.354171 2.672789 22 O 3.539062 2.502517 1.220817 2.234916 4.517146 23 O 2.504577 3.537409 3.409232 2.235707 2.924351 21 22 23 21 H 0.000000 22 O 2.952990 0.000000 23 O 4.536625 4.440326 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 -1.333618 1.389453 0.220237 2 6 0 -2.323972 0.719632 -0.673204 3 6 0 -2.403979 -0.790508 -0.455022 4 6 0 -1.306941 -1.316674 0.386041 5 6 0 -0.877329 -0.594005 1.493986 6 6 0 -0.925929 0.803745 1.417721 7 1 0 -2.505567 -1.279147 -1.456267 8 1 0 -2.073585 0.937771 -1.744284 9 1 0 -3.324341 1.187570 -0.477638 10 1 0 -1.203152 2.474312 0.068065 11 1 0 -1.145178 -2.409918 0.343177 12 1 0 -0.387995 -1.090569 2.345649 13 1 0 -0.503394 1.418045 2.227685 14 1 0 -3.358091 -1.055001 0.085354 15 6 0 1.515401 1.107143 -0.217882 16 6 0 0.302999 0.723924 -0.992777 17 6 0 0.241527 -0.682890 -0.989205 18 6 0 1.431955 -1.173322 -0.246826 19 8 0 2.174128 -0.064881 0.209675 20 1 0 -0.053869 1.380167 -1.792514 21 1 0 -0.242518 -1.285861 -1.770094 22 8 0 1.891082 -2.273387 0.016717 23 8 0 2.044416 2.163723 0.087664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2522704 0.8511893 0.6489269 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 468.1310121988 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.004908 -0.001568 0.010577 Ang= -1.35 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) = -0.491546165024E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.000797629 0.000434105 -0.003770262 2 6 -0.004378355 0.001458170 0.004505430 3 6 0.008227214 -0.010441900 0.008866753 4 6 -0.000932713 0.009509402 -0.007199809 5 6 -0.000108769 -0.006698347 0.001420188 6 6 0.000078287 0.002656774 -0.000269317 7 1 -0.002884692 0.004788889 -0.004981517 8 1 0.002247485 0.000010868 0.000924358 9 1 0.001185948 0.000755233 0.002532681 10 1 -0.000213998 0.000042743 0.001323938 11 1 -0.000517597 -0.001865929 -0.001012076 12 1 0.000573427 -0.000158813 -0.000248292 13 1 0.000340044 0.000091513 -0.000410971 14 1 0.000506307 -0.002893686 0.001613090 15 6 -0.001877263 0.001260687 -0.001575728 16 6 -0.001627723 -0.001826250 -0.001460697 17 6 0.004800475 0.004169426 -0.000798692 18 6 -0.000227703 0.000011774 -0.001230278 19 8 0.000139557 -0.001063747 0.001238219 20 1 -0.000290386 -0.000310077 -0.000196475 21 1 -0.004438457 -0.000131437 -0.000661120 22 8 -0.000002917 -0.000402177 0.000778832 23 8 0.000199459 0.000602779 0.000611747 ------------------------------------------------------------------- Cartesian Forces: Max 0.010441900 RMS 0.003141532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005847928 RMS 0.001442607 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 --- -0.04508 -0.00268 0.00440 0.01053 0.01088 Eigenvalues --- 0.01231 0.01288 0.01738 0.01960 0.02071 Eigenvalues --- 0.02256 0.02494 0.02691 0.02895 0.03074 Eigenvalues --- 0.03263 0.03905 0.04281 0.04659 0.05346 Eigenvalues --- 0.05785 0.06708 0.07186 0.07478 0.07679 Eigenvalues --- 0.08178 0.09381 0.10088 0.10642 0.11116 Eigenvalues --- 0.11436 0.12658 0.14100 0.15626 0.17070 Eigenvalues --- 0.17795 0.18790 0.22756 0.24258 0.26147 Eigenvalues --- 0.29561 0.30314 0.30753 0.32733 0.33975 Eigenvalues --- 0.34425 0.35228 0.35985 0.36605 0.36835 Eigenvalues --- 0.37550 0.38827 0.41449 0.43051 0.46943 Eigenvalues --- 0.49365 0.52070 0.68854 0.76364 0.81116 Eigenvalues --- 1.18912 1.19985 1.43208 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D76 D73 1 -0.48560 0.23899 0.19457 0.18993 -0.18988 D72 D38 D77 D29 D66 1 -0.18925 -0.17397 0.17004 0.16348 -0.15884 RFO step: Lambda0=2.060664896D-06 Lambda=-4.48743357D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.06071599 RMS(Int)= 0.00393934 Iteration 2 RMS(Cart)= 0.00386389 RMS(Int)= 0.00127322 Iteration 3 RMS(Cart)= 0.00002413 RMS(Int)= 0.00127293 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00127293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82051 0.00127 0.00000 0.00233 0.00200 2.82250 R2 2.63427 -0.00062 0.00000 -0.00280 -0.00286 2.63142 R3 2.08479 -0.00034 0.00000 -0.00059 -0.00059 2.08420 R4 2.88734 -0.00362 0.00000 -0.02080 -0.02094 2.86640 R5 2.11910 0.00086 0.00000 -0.00569 -0.00569 2.11341 R6 2.11949 0.00213 0.00000 0.01510 0.01510 2.13459 R7 2.79509 0.00528 0.00000 0.02828 0.02743 2.82253 R8 2.11411 0.00172 0.00000 0.01246 0.01246 2.12657 R9 2.13154 0.00106 0.00000 0.00557 0.00557 2.13711 R10 4.87194 0.00585 0.00000 0.02365 0.02188 4.89382 R11 2.62825 0.00207 0.00000 0.00532 0.00548 2.63374 R12 2.08999 -0.00168 0.00000 -0.01766 -0.01803 2.07196 R13 4.09279 0.00091 0.00000 -0.00909 -0.00809 4.08470 R14 4.54433 -0.00148 0.00000 -0.02885 -0.02727 4.51706 R15 2.64689 -0.00260 0.00000 -0.00540 -0.00532 2.64157 R16 2.07986 -0.00060 0.00000 -0.00148 -0.00148 2.07838 R17 2.08037 -0.00036 0.00000 0.00097 0.00097 2.08134 R18 4.83423 -0.00240 0.00000 -0.07240 -0.07297 4.76127 R19 2.81388 0.00114 0.00000 0.00050 0.00056 2.81443 R20 2.66603 -0.00185 0.00000 -0.00212 -0.00209 2.66394 R21 2.30638 -0.00077 0.00000 -0.00011 -0.00011 2.30626 R22 2.66104 0.00229 0.00000 0.00048 0.00049 2.66153 R23 2.06801 -0.00001 0.00000 -0.00284 -0.00284 2.06518 R24 2.80850 0.00056 0.00000 0.00292 0.00287 2.81137 R25 2.07669 -0.00177 0.00000 -0.02090 -0.01886 2.05783 R26 2.66435 -0.00049 0.00000 0.00007 0.00003 2.66439 R27 2.30701 -0.00049 0.00000 -0.00028 -0.00028 2.30673 A1 2.11731 -0.00012 0.00000 0.00967 0.00899 2.12630 A2 2.02329 0.00018 0.00000 -0.00145 -0.00096 2.02233 A3 2.09102 -0.00023 0.00000 -0.00633 -0.00617 2.08485 A4 1.97449 -0.00011 0.00000 -0.03173 -0.03260 1.94189 A5 1.91378 -0.00031 0.00000 0.03101 0.03114 1.94491 A6 1.87571 0.00238 0.00000 0.01264 0.01295 1.88866 A7 1.91808 0.00005 0.00000 -0.01302 -0.01278 1.90530 A8 1.91851 -0.00189 0.00000 0.02057 0.02129 1.93980 A9 1.85932 -0.00008 0.00000 -0.01808 -0.01833 1.84100 A10 1.97573 0.00160 0.00000 0.03790 0.03707 2.01280 A11 1.88457 0.00257 0.00000 0.13051 0.13281 2.01738 A12 1.92246 -0.00364 0.00000 -0.09880 -0.09942 1.82304 A13 1.64402 0.00291 0.00000 -0.00593 -0.00532 1.63870 A14 2.00522 -0.00430 0.00000 -0.14964 -0.15148 1.85374 A15 1.84580 0.00228 0.00000 0.02518 0.03036 1.87615 A16 1.82299 0.00123 0.00000 0.04720 0.04886 1.87185 A17 1.08794 -0.00127 0.00000 -0.02189 -0.01465 1.07329 A18 2.71044 0.00077 0.00000 0.10962 0.10858 2.81902 A19 2.09122 -0.00301 0.00000 -0.04954 -0.04957 2.04165 A20 2.02426 0.00138 0.00000 0.01434 0.01536 2.03962 A21 1.63595 0.00190 0.00000 0.01812 0.01658 1.65253 A22 2.09360 0.00127 0.00000 0.02827 0.02752 2.12113 A23 1.70413 0.00000 0.00000 0.02925 0.03183 1.73596 A24 2.17837 -0.00032 0.00000 0.02647 0.02867 2.20703 A25 1.73157 -0.00107 0.00000 -0.03304 -0.03383 1.69774 A26 2.05378 0.00091 0.00000 -0.00261 -0.00258 2.05121 A27 2.11687 -0.00080 0.00000 0.00674 0.00670 2.12357 A28 2.10341 -0.00006 0.00000 -0.00191 -0.00202 2.10139 A29 2.06713 0.00114 0.00000 0.01717 0.01700 2.08414 A30 2.10577 -0.00059 0.00000 -0.00943 -0.00949 2.09628 A31 2.09840 -0.00038 0.00000 -0.00484 -0.00477 2.09363 A32 1.90084 0.00058 0.00000 0.00086 0.00091 1.90174 A33 2.35463 -0.00032 0.00000 -0.00211 -0.00213 2.35250 A34 2.02743 -0.00025 0.00000 0.00128 0.00126 2.02869 A35 1.86642 -0.00036 0.00000 0.00149 0.00132 1.86774 A36 2.08460 0.00000 0.00000 0.00615 0.00588 2.09048 A37 2.19779 0.00053 0.00000 0.00997 0.00979 2.20758 A38 1.90199 0.00108 0.00000 0.01524 0.01532 1.91731 A39 1.73040 -0.00050 0.00000 -0.02001 -0.02013 1.71027 A40 1.87127 -0.00135 0.00000 -0.00360 -0.00352 1.86775 A41 2.17194 0.00088 0.00000 0.00896 0.00968 2.18162 A42 2.12551 0.00069 0.00000 -0.00004 -0.00092 2.12459 A43 1.90069 0.00107 0.00000 0.00218 0.00207 1.90275 A44 2.35523 -0.00069 0.00000 -0.00416 -0.00411 2.35112 A45 2.02701 -0.00037 0.00000 0.00208 0.00214 2.02915 A46 1.88516 0.00006 0.00000 -0.00128 -0.00134 1.88381 A47 0.88566 0.00082 0.00000 0.01128 0.01142 0.89708 A48 1.47203 0.00171 0.00000 0.01764 0.01674 1.48878 A49 1.37913 0.00031 0.00000 -0.00225 -0.00264 1.37649 D1 -0.38962 -0.00003 0.00000 0.05846 0.05789 -0.33172 D2 -2.53743 0.00022 0.00000 0.07467 0.07485 -2.46258 D3 1.73143 -0.00082 0.00000 0.07307 0.07272 1.80415 D4 3.09228 0.00059 0.00000 0.05384 0.05323 -3.13767 D5 0.94447 0.00084 0.00000 0.07004 0.07019 1.01466 D6 -1.06986 -0.00020 0.00000 0.06845 0.06806 -1.00180 D7 0.55189 -0.00058 0.00000 -0.01207 -0.01268 0.53921 D8 -2.75434 0.00053 0.00000 0.00749 0.00706 -2.74729 D9 -2.94296 -0.00114 0.00000 -0.00618 -0.00673 -2.94968 D10 0.03400 -0.00003 0.00000 0.01338 0.01301 0.04701 D11 -0.20450 0.00035 0.00000 -0.08444 -0.08520 -0.28969 D12 -2.44468 0.00277 0.00000 -0.01984 -0.02117 -2.46585 D13 1.85782 0.00179 0.00000 -0.09555 -0.09259 1.76523 D14 -1.35825 0.00216 0.00000 -0.05634 -0.05785 -1.41610 D15 1.94093 -0.00010 0.00000 -0.07635 -0.07698 1.86395 D16 -0.29926 0.00232 0.00000 -0.01175 -0.01295 -0.31221 D17 -2.27994 0.00134 0.00000 -0.08746 -0.08437 -2.36431 D18 0.78717 0.00171 0.00000 -0.04825 -0.04963 0.73754 D19 -2.30127 -0.00129 0.00000 -0.09389 -0.09447 -2.39574 D20 1.74173 0.00113 0.00000 -0.02928 -0.03045 1.71129 D21 -0.23895 0.00015 0.00000 -0.10500 -0.10187 -0.34081 D22 2.82816 0.00052 0.00000 -0.06578 -0.06712 2.76104 D23 0.69619 -0.00120 0.00000 0.06546 0.06637 0.76256 D24 -2.84936 -0.00179 0.00000 0.05479 0.05660 -2.79276 D25 -1.06673 -0.00179 0.00000 0.02935 0.02970 -1.03703 D26 2.87236 0.00012 0.00000 0.15311 0.14925 3.02161 D27 -0.67320 -0.00047 0.00000 0.14244 0.13948 -0.53372 D28 1.10944 -0.00047 0.00000 0.11700 0.11257 1.22201 D29 -1.41018 0.00084 0.00000 0.14854 0.14782 -1.26236 D30 1.32745 0.00025 0.00000 0.13787 0.13805 1.46550 D31 3.11008 0.00025 0.00000 0.11243 0.11114 -3.06196 D32 2.49641 -0.00014 0.00000 0.03865 0.03735 2.53375 D33 1.09263 0.00082 0.00000 0.05546 0.05363 1.14625 D34 -1.89977 0.00135 0.00000 0.19172 0.19425 -1.70551 D35 2.97964 0.00232 0.00000 0.20853 0.21053 -3.09301 D36 -0.81314 0.00019 0.00000 0.08121 0.08364 -0.72949 D37 -2.21692 0.00115 0.00000 0.09802 0.09992 -2.11699 D38 -0.58021 0.00044 0.00000 -0.01276 -0.01139 -0.59159 D39 2.70546 0.00010 0.00000 -0.03000 -0.02881 2.67665 D40 2.98145 0.00108 0.00000 0.00254 0.00286 2.98430 D41 -0.01608 0.00075 0.00000 -0.01470 -0.01457 -0.03064 D42 1.14378 0.00199 0.00000 0.01498 0.01410 1.15788 D43 -1.85374 0.00165 0.00000 -0.00226 -0.00332 -1.85707 D44 1.12826 0.00056 0.00000 -0.01395 -0.01450 1.11377 D45 -1.86926 0.00023 0.00000 -0.03119 -0.03192 -1.90118 D46 1.19580 0.00073 0.00000 0.01961 0.01951 1.21530 D47 -3.13503 -0.00064 0.00000 0.01168 0.01141 -3.12362 D48 -0.91195 0.00344 0.00000 0.06210 0.06138 -0.85057 D49 1.04041 0.00207 0.00000 0.05416 0.05328 1.09369 D50 -3.04385 0.00239 0.00000 0.03305 0.03320 -3.01064 D51 -1.09149 0.00102 0.00000 0.02512 0.02511 -1.06638 D52 -0.05661 0.00150 0.00000 0.00696 0.00674 -0.04986 D53 -3.03428 0.00042 0.00000 -0.01205 -0.01250 -3.04678 D54 2.94208 0.00177 0.00000 0.02481 0.02469 2.96677 D55 -0.03559 0.00068 0.00000 0.00580 0.00545 -0.03015 D56 0.02269 -0.00014 0.00000 0.00030 0.00035 0.02303 D57 -2.61587 -0.00059 0.00000 -0.03256 -0.03249 -2.64836 D58 3.13665 0.00052 0.00000 0.00232 0.00231 3.13897 D59 0.49809 0.00007 0.00000 -0.03054 -0.03052 0.46757 D60 -0.00861 0.00035 0.00000 0.01210 0.01207 0.00346 D61 -3.12841 -0.00016 0.00000 0.01056 0.01057 -3.11783 D62 1.83046 -0.00081 0.00000 -0.02975 -0.02994 1.80051 D63 -0.02673 -0.00009 0.00000 -0.01180 -0.01182 -0.03856 D64 -2.67577 -0.00061 0.00000 -0.02172 -0.02145 -2.69722 D65 -1.85618 -0.00055 0.00000 0.00418 0.00403 -1.85214 D66 2.56982 0.00017 0.00000 0.02213 0.02215 2.59197 D67 -0.07922 -0.00035 0.00000 0.01221 0.01252 -0.06670 D68 -1.95411 -0.00023 0.00000 0.01230 0.01217 -1.94194 D69 1.21388 -0.00093 0.00000 0.00685 0.00669 1.22057 D70 0.02241 0.00033 0.00000 0.01968 0.01971 0.04212 D71 -3.09278 -0.00038 0.00000 0.01423 0.01423 -3.07855 D72 2.68739 0.00092 0.00000 0.03241 0.03263 2.72003 D73 -0.42780 0.00022 0.00000 0.02697 0.02715 -0.40065 D74 -1.45074 -0.00070 0.00000 -0.01850 -0.01834 -1.46908 D75 -2.34189 -0.00125 0.00000 -0.02693 -0.02690 -2.36879 D76 2.25107 -0.00078 0.00000 -0.02941 -0.02927 2.22180 D77 1.35991 -0.00133 0.00000 -0.03785 -0.03783 1.32209 D78 -0.00805 -0.00044 0.00000 -0.01948 -0.01950 -0.02755 D79 3.11272 0.00011 0.00000 -0.01529 -0.01526 3.09746 Item Value Threshold Converged? Maximum Force 0.005848 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.271409 0.001800 NO RMS Displacement 0.061526 0.001200 NO Predicted change in Energy=-3.103855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479382 -1.127070 2.259155 2 6 0 0.826450 -0.478573 2.583358 3 6 0 0.656259 1.008688 2.828053 4 6 0 -0.626611 1.594431 2.336078 5 6 0 -1.789819 0.868250 2.585161 6 6 0 -1.695687 -0.526384 2.573471 7 1 0 1.476505 1.664701 2.424057 8 1 0 1.573632 -0.633005 1.765669 9 1 0 1.260906 -0.993552 3.489993 10 1 0 -0.443634 -2.213141 2.070519 11 1 0 -0.649744 2.680164 2.185022 12 1 0 -2.770501 1.359216 2.667908 13 1 0 -2.604658 -1.139833 2.676057 14 1 0 0.667700 1.112595 3.954120 15 6 0 -1.718136 -0.647486 -0.476404 16 6 0 -0.390513 -0.360020 0.134248 17 6 0 -0.295163 1.038223 0.273803 18 6 0 -1.539184 1.618766 -0.299494 19 8 0 -2.383199 0.571098 -0.721323 20 1 0 0.438406 -1.056037 -0.016624 21 1 0 0.636826 1.600468 0.306952 22 8 0 -1.950359 2.752605 -0.487567 23 8 0 -2.308702 -1.661380 -0.812086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493605 0.000000 3 C 2.484912 1.516834 0.000000 4 C 2.726566 2.543596 1.493616 0.000000 5 C 2.409321 2.942584 2.462116 1.393713 0.000000 6 C 1.392486 2.522610 2.820090 2.386868 1.397856 7 H 3.412723 2.245344 1.125331 2.106128 3.365883 8 H 2.168524 1.118367 2.159951 3.182437 3.773346 9 H 2.135741 1.129576 2.193793 3.404687 3.686726 10 H 1.102911 2.210169 3.487665 3.821205 3.401770 11 H 3.811765 3.509336 2.216521 1.096435 2.177824 12 H 3.405573 4.040133 3.448362 2.182133 1.099833 13 H 2.165818 3.495478 3.908046 3.391822 2.169014 14 H 3.033942 2.106182 1.130909 2.127314 2.823678 15 C 3.041019 3.983164 4.393188 3.758680 3.416983 16 C 2.260862 2.737370 3.197761 2.953587 3.077934 17 C 2.943476 2.982068 2.725851 2.161528 2.757764 18 C 3.899934 4.278538 3.869588 2.789198 2.991208 19 O 3.923206 4.724888 4.693384 3.671582 3.372423 20 H 2.454904 2.691459 3.521751 3.700601 3.929014 21 H 3.535037 3.088752 2.589697 2.390327 3.408077 22 O 4.975956 5.251834 4.563884 3.326657 3.608078 23 O 3.614474 4.770457 5.401006 4.831219 4.267265 6 7 8 9 10 6 C 0.000000 7 H 3.858236 0.000000 8 H 3.369326 2.392146 0.000000 9 H 3.130447 2.872109 1.789158 0.000000 10 H 2.160034 4.341611 2.580529 2.531356 0.000000 11 H 3.395121 2.368383 4.012025 4.341626 4.898983 12 H 2.172471 4.264956 4.863587 4.739576 4.304987 13 H 1.101395 4.958307 4.306250 3.953033 2.487708 14 H 3.190304 1.816613 2.942303 2.236774 3.980394 15 C 3.052361 4.895367 3.982818 4.972600 3.249992 16 C 2.771455 3.581686 2.567863 3.793359 2.680676 17 C 3.114150 2.855674 2.917372 4.110150 3.717741 18 C 3.588884 4.063769 4.361765 5.387477 4.636885 19 O 3.540170 5.097715 4.826127 5.784704 4.394118 20 H 3.397569 3.799604 2.155055 3.602329 2.544219 21 H 3.886030 2.278447 2.827342 4.153331 4.338338 22 O 4.492948 4.626498 5.381258 6.337736 5.785556 23 O 3.622982 5.988592 4.772305 5.629918 3.477403 11 12 13 14 15 11 H 0.000000 12 H 2.544739 0.000000 13 H 4.319165 2.504559 0.000000 14 H 2.706038 3.679184 4.173153 0.000000 15 C 4.392939 3.875697 3.311546 5.331008 0.000000 16 C 3.676356 3.878086 3.459962 4.228455 1.489334 17 C 2.544495 3.458623 3.981019 3.804914 2.330081 18 C 2.844379 3.223195 4.195117 4.818691 2.280180 19 O 3.987464 3.501145 3.810317 5.609008 1.409695 20 H 4.471075 4.830863 4.064208 4.530159 2.242539 21 H 2.519554 4.152373 4.860980 3.679784 3.348551 22 O 2.973143 3.545587 5.058428 5.410402 3.408031 23 O 5.530263 4.631157 3.539314 6.266628 1.220423 16 17 18 19 20 16 C 0.000000 17 C 1.408421 0.000000 18 C 2.328770 1.487712 0.000000 19 O 2.360037 2.359740 1.409932 0.000000 20 H 1.092844 2.237944 3.338479 3.332509 0.000000 21 H 2.220082 1.088955 2.259011 3.352238 2.683484 22 O 3.536694 2.501693 1.220667 2.236284 4.520369 23 O 2.503704 3.538552 3.407971 2.235563 2.923321 21 22 23 21 H 0.000000 22 O 2.941464 0.000000 23 O 4.535199 4.440381 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 -1.466705 1.375424 0.187028 2 6 0 -2.380326 0.636038 -0.734633 3 6 0 -2.378231 -0.850947 -0.435209 4 6 0 -1.236657 -1.333174 0.398551 5 6 0 -0.888903 -0.558019 1.503376 6 6 0 -1.040103 0.827319 1.393928 7 1 0 -2.419130 -1.527645 -1.333417 8 1 0 -2.097800 0.795455 -1.804919 9 1 0 -3.417129 1.071576 -0.628393 10 1 0 -1.412946 2.466898 0.038010 11 1 0 -1.010253 -2.405137 0.356053 12 1 0 -0.400274 -0.996574 2.385727 13 1 0 -0.694282 1.484274 2.207494 14 1 0 -3.326967 -1.021091 0.156320 15 6 0 1.537747 1.127868 -0.212705 16 6 0 0.341887 0.730304 -1.006417 17 6 0 0.285046 -0.676864 -0.989209 18 6 0 1.474308 -1.151349 -0.231709 19 8 0 2.193969 -0.034599 0.240377 20 1 0 -0.025191 1.385824 -1.800050 21 1 0 -0.191676 -1.292039 -1.750864 22 8 0 1.941311 -2.247082 0.035323 23 8 0 2.053127 2.191538 0.091304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497763 0.8284259 0.6364423 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 466.1831372854 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.008748 0.006060 -0.011495 Ang= 1.80 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) = -0.471855024799E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 -0.005424338 0.000661495 0.003158010 2 6 -0.004602056 0.001554013 -0.006808090 3 6 0.002279400 0.010315994 0.009363961 4 6 -0.006890271 -0.010634212 0.010743989 5 6 0.005089927 0.009162318 -0.001572509 6 6 0.008406945 -0.011726132 -0.002976258 7 1 0.004103560 -0.010110439 0.000653621 8 1 0.001184891 -0.002792213 -0.002742795 9 1 -0.002512915 0.003721146 -0.000788321 10 1 0.000224333 0.001202740 -0.001603169 11 1 -0.001013700 0.002641505 -0.000513552 12 1 0.000011744 0.000230291 -0.001730097 13 1 -0.000067541 0.000162841 -0.001426792 14 1 0.000088750 0.006439337 -0.001031716 15 6 0.000229277 -0.000521184 0.002194747 16 6 0.000594326 0.009304913 -0.002581663 17 6 -0.000840607 -0.013029884 -0.008448131 18 6 -0.002438287 0.000245069 0.000460927 19 8 0.000787204 0.000790506 0.000354735 20 1 -0.001063504 -0.000776653 0.003895436 21 1 0.001641933 0.002985564 0.000506626 22 8 0.000040622 -0.000626397 0.000511879 23 8 0.000170305 0.000799384 0.000379164 ------------------------------------------------------------------- Cartesian Forces: Max 0.013029884 RMS 0.004677801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009288910 RMS 0.002280329 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 --- -0.04536 -0.00420 0.00501 0.01045 0.01180 Eigenvalues --- 0.01227 0.01332 0.01718 0.01979 0.02076 Eigenvalues --- 0.02400 0.02654 0.02727 0.02973 0.03264 Eigenvalues --- 0.03638 0.03888 0.04510 0.04856 0.05301 Eigenvalues --- 0.05820 0.06780 0.07259 0.07579 0.07638 Eigenvalues --- 0.08429 0.09412 0.10425 0.10723 0.11150 Eigenvalues --- 0.11505 0.12659 0.14058 0.15564 0.17078 Eigenvalues --- 0.17846 0.18759 0.22763 0.24236 0.26199 Eigenvalues --- 0.29525 0.30286 0.30724 0.32789 0.33983 Eigenvalues --- 0.34400 0.35227 0.35955 0.36617 0.36841 Eigenvalues --- 0.37477 0.38822 0.41465 0.42997 0.47219 Eigenvalues --- 0.49297 0.52075 0.68948 0.76502 0.81097 Eigenvalues --- 1.18910 1.19984 1.43290 Eigenvectors required to have negative eigenvalues: R13 D64 D76 D73 D72 1 -0.47599 0.24211 0.19585 -0.19550 -0.19514 D77 D23 D66 D38 D7 1 0.17796 0.16808 -0.16276 -0.16222 0.15568 RFO step: Lambda0=6.166753133D-04 Lambda=-5.88211242D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07117159 RMS(Int)= 0.00448410 Iteration 2 RMS(Cart)= 0.00510450 RMS(Int)= 0.00148271 Iteration 3 RMS(Cart)= 0.00003063 RMS(Int)= 0.00148243 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00148243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82250 -0.00226 0.00000 -0.00285 -0.00292 2.81958 R2 2.63142 -0.00929 0.00000 -0.00122 -0.00110 2.63032 R3 2.08420 -0.00090 0.00000 -0.00026 -0.00026 2.08394 R4 2.86640 0.00082 0.00000 0.00792 0.00733 2.87373 R5 2.11341 0.00318 0.00000 0.00769 0.00769 2.12110 R6 2.13459 -0.00330 0.00000 -0.00280 -0.00280 2.13179 R7 2.82253 -0.00148 0.00000 -0.00418 -0.00689 2.81563 R8 2.12657 -0.00314 0.00000 -0.00287 -0.00287 2.12369 R9 2.13711 -0.00043 0.00000 -0.00437 -0.00437 2.13274 R10 4.89382 0.00000 0.00000 0.02767 0.02435 4.91817 R11 2.63374 -0.00630 0.00000 -0.00257 -0.00208 2.63166 R12 2.07196 0.00338 0.00000 0.00607 0.00624 2.07820 R13 4.08470 -0.00114 0.00000 0.01036 0.01134 4.09604 R14 4.51706 0.00148 0.00000 0.00135 0.00362 4.52068 R15 2.64157 0.00761 0.00000 -0.00086 -0.00020 2.64136 R16 2.07838 -0.00004 0.00000 0.00105 0.00105 2.07943 R17 2.08134 -0.00017 0.00000 -0.00076 -0.00076 2.08058 R18 4.76127 0.00240 0.00000 0.00843 0.00932 4.77059 R19 2.81443 -0.00108 0.00000 0.00099 0.00104 2.81548 R20 2.66394 -0.00061 0.00000 -0.00089 -0.00078 2.66316 R21 2.30626 -0.00085 0.00000 0.00002 0.00002 2.30629 R22 2.66153 -0.00826 0.00000 0.00007 -0.00002 2.66151 R23 2.06518 -0.00085 0.00000 0.00106 0.00106 2.06623 R24 2.81137 0.00110 0.00000 -0.00025 -0.00035 2.81102 R25 2.05783 0.00377 0.00000 0.00057 0.00235 2.06018 R26 2.66439 -0.00194 0.00000 -0.00043 -0.00041 2.66398 R27 2.30673 -0.00067 0.00000 -0.00015 -0.00015 2.30658 A1 2.12630 -0.00063 0.00000 -0.01425 -0.01523 2.11107 A2 2.02233 0.00066 0.00000 0.00215 0.00274 2.02506 A3 2.08485 0.00029 0.00000 0.00346 0.00370 2.08855 A4 1.94189 0.00458 0.00000 0.03150 0.02808 1.96997 A5 1.94491 -0.00323 0.00000 -0.02071 -0.02050 1.92441 A6 1.88866 -0.00037 0.00000 -0.01177 -0.00975 1.87891 A7 1.90530 0.00089 0.00000 0.00440 0.00562 1.91093 A8 1.93980 -0.00343 0.00000 -0.01995 -0.01901 1.92079 A9 1.84100 0.00126 0.00000 0.01473 0.01414 1.85513 A10 2.01280 -0.00566 0.00000 -0.01338 -0.01584 1.99696 A11 2.01738 -0.00391 0.00000 -0.07294 -0.06900 1.94838 A12 1.82304 0.00607 0.00000 0.05193 0.05084 1.87389 A13 1.63870 -0.00533 0.00000 0.07424 0.07336 1.71206 A14 1.85374 0.00616 0.00000 0.06294 0.05889 1.91264 A15 1.87615 -0.00050 0.00000 -0.01850 -0.01220 1.86395 A16 1.87185 -0.00204 0.00000 -0.00991 -0.01123 1.86062 A17 1.07329 0.00282 0.00000 -0.06287 -0.05695 1.01634 A18 2.81902 -0.00065 0.00000 -0.12945 -0.12865 2.69038 A19 2.04165 0.00322 0.00000 0.03321 0.03232 2.07397 A20 2.03962 -0.00257 0.00000 -0.00823 -0.00769 2.03193 A21 1.65253 0.00094 0.00000 -0.00647 -0.00828 1.64425 A22 2.12113 0.00043 0.00000 -0.01911 -0.01868 2.10244 A23 1.73596 -0.00406 0.00000 -0.03097 -0.02823 1.70774 A24 2.20703 -0.00324 0.00000 -0.02794 -0.02644 2.18060 A25 1.69774 0.00063 0.00000 0.02425 0.02326 1.72100 A26 2.05121 -0.00069 0.00000 0.01086 0.01032 2.06153 A27 2.12357 -0.00001 0.00000 -0.01063 -0.01036 2.11320 A28 2.10139 0.00050 0.00000 -0.00224 -0.00198 2.09941 A29 2.08414 -0.00078 0.00000 -0.01111 -0.01194 2.07220 A30 2.09628 0.00014 0.00000 0.00619 0.00648 2.10276 A31 2.09363 0.00050 0.00000 0.00352 0.00406 2.09769 A32 1.90174 0.00011 0.00000 0.00051 0.00051 1.90226 A33 2.35250 0.00016 0.00000 -0.00013 -0.00014 2.35236 A34 2.02869 -0.00026 0.00000 -0.00025 -0.00026 2.02843 A35 1.86774 0.00084 0.00000 -0.00113 -0.00136 1.86638 A36 2.09048 -0.00016 0.00000 0.00147 0.00152 2.09200 A37 2.20758 0.00039 0.00000 -0.00735 -0.00729 2.20029 A38 1.91731 -0.00260 0.00000 -0.02520 -0.02534 1.89196 A39 1.71027 -0.00019 0.00000 0.02649 0.02651 1.73678 A40 1.86775 0.00073 0.00000 0.00155 0.00169 1.86944 A41 2.18162 0.00048 0.00000 0.00676 0.00638 2.18800 A42 2.12459 -0.00014 0.00000 -0.00637 -0.00617 2.11842 A43 1.90275 -0.00041 0.00000 -0.00043 -0.00066 1.90210 A44 2.35112 0.00019 0.00000 0.00166 0.00177 2.35289 A45 2.02915 0.00023 0.00000 -0.00117 -0.00107 2.02808 A46 1.88381 -0.00126 0.00000 0.00067 0.00063 1.88445 A47 0.89708 -0.00064 0.00000 -0.00582 -0.00591 0.89116 A48 1.48878 -0.00050 0.00000 -0.01738 -0.01856 1.47022 A49 1.37649 -0.00060 0.00000 0.02360 0.02258 1.39908 D1 -0.33172 0.00097 0.00000 -0.11100 -0.11072 -0.44245 D2 -2.46258 -0.00113 0.00000 -0.12433 -0.12308 -2.58566 D3 1.80415 -0.00065 0.00000 -0.12372 -0.12333 1.68082 D4 -3.13767 -0.00015 0.00000 -0.08366 -0.08429 3.06122 D5 1.01466 -0.00225 0.00000 -0.09699 -0.09665 0.91801 D6 -1.00180 -0.00177 0.00000 -0.09638 -0.09690 -1.09870 D7 0.53921 -0.00113 0.00000 0.02255 0.02092 0.56013 D8 -2.74729 -0.00221 0.00000 0.01181 0.01062 -2.73667 D9 -2.94968 0.00009 0.00000 -0.00615 -0.00681 -2.95650 D10 0.04701 -0.00099 0.00000 -0.01688 -0.01712 0.02989 D11 -0.28969 0.00003 0.00000 0.15064 0.14926 -0.14044 D12 -2.46585 -0.00010 0.00000 0.13881 0.14067 -2.32518 D13 1.76523 0.00043 0.00000 0.15544 0.15951 1.92474 D14 -1.41610 0.00110 0.00000 0.12043 0.11992 -1.29618 D15 1.86395 -0.00037 0.00000 0.14866 0.14633 2.01028 D16 -0.31221 -0.00050 0.00000 0.13683 0.13775 -0.17446 D17 -2.36431 0.00004 0.00000 0.15346 0.15659 -2.20773 D18 0.73754 0.00071 0.00000 0.11846 0.11699 0.85454 D19 -2.39574 -0.00027 0.00000 0.15776 0.15587 -2.23987 D20 1.71129 -0.00040 0.00000 0.14593 0.14728 1.85857 D21 -0.34081 0.00013 0.00000 0.16256 0.16612 -0.17470 D22 2.76104 0.00080 0.00000 0.12755 0.12653 2.88757 D23 0.76256 -0.00009 0.00000 -0.11506 -0.11400 0.64856 D24 -2.79276 0.00263 0.00000 -0.10560 -0.10386 -2.89662 D25 -1.03703 0.00338 0.00000 -0.08298 -0.08324 -1.12028 D26 3.02161 -0.00444 0.00000 -0.16983 -0.16960 2.85201 D27 -0.53372 -0.00172 0.00000 -0.16037 -0.15945 -0.69317 D28 1.22201 -0.00096 0.00000 -0.13775 -0.13884 1.08317 D29 -1.26236 -0.00405 0.00000 -0.15960 -0.15988 -1.42224 D30 1.46550 -0.00133 0.00000 -0.15014 -0.14973 1.31576 D31 -3.06196 -0.00058 0.00000 -0.12751 -0.12912 3.09211 D32 2.53375 -0.00213 0.00000 -0.04223 -0.04420 2.48955 D33 1.14625 -0.00172 0.00000 -0.08595 -0.08779 1.05847 D34 -1.70551 -0.00415 0.00000 -0.15657 -0.15982 -1.86533 D35 -3.09301 -0.00375 0.00000 -0.20028 -0.20340 2.98677 D36 -0.72949 0.00036 0.00000 -0.10089 -0.09688 -0.82637 D37 -2.11699 0.00077 0.00000 -0.14460 -0.14046 -2.25745 D38 -0.59159 -0.00133 0.00000 0.01131 0.01360 -0.57799 D39 2.67665 0.00044 0.00000 0.02941 0.03074 2.70739 D40 2.98430 -0.00347 0.00000 -0.00219 -0.00042 2.98388 D41 -0.03064 -0.00171 0.00000 0.01592 0.01672 -0.01392 D42 1.15788 -0.00163 0.00000 -0.00442 -0.00397 1.15391 D43 -1.85707 0.00014 0.00000 0.01369 0.01317 -1.84390 D44 1.11377 -0.00102 0.00000 0.03649 0.03580 1.14957 D45 -1.90118 0.00074 0.00000 0.05460 0.05294 -1.84824 D46 1.21530 0.00191 0.00000 -0.04411 -0.04400 1.17131 D47 -3.12362 0.00187 0.00000 -0.03804 -0.03831 3.12125 D48 -0.85057 -0.00088 0.00000 -0.07114 -0.07046 -0.92103 D49 1.09369 -0.00092 0.00000 -0.06507 -0.06477 1.02892 D50 -3.01064 -0.00044 0.00000 -0.04985 -0.04976 -3.06040 D51 -1.06638 -0.00047 0.00000 -0.04377 -0.04407 -1.11045 D52 -0.04986 -0.00052 0.00000 0.01939 0.01868 -0.03118 D53 -3.04678 0.00060 0.00000 0.02988 0.02875 -3.01803 D54 2.96677 -0.00230 0.00000 0.00087 0.00104 2.96780 D55 -0.03015 -0.00118 0.00000 0.01136 0.01110 -0.01904 D56 0.02303 0.00027 0.00000 -0.01161 -0.01162 0.01141 D57 -2.64836 -0.00185 0.00000 0.00357 0.00359 -2.64478 D58 3.13897 0.00081 0.00000 -0.00489 -0.00490 3.13407 D59 0.46757 -0.00130 0.00000 0.01028 0.01031 0.47788 D60 0.00346 -0.00065 0.00000 -0.00465 -0.00463 -0.00117 D61 -3.11783 -0.00109 0.00000 -0.00997 -0.00995 -3.12778 D62 1.80051 -0.00072 0.00000 0.04262 0.04248 1.84299 D63 -0.03856 0.00024 0.00000 0.02215 0.02216 -0.01640 D64 -2.69722 -0.00190 0.00000 0.02031 0.02030 -2.67692 D65 -1.85214 0.00140 0.00000 0.02939 0.02930 -1.82284 D66 2.59197 0.00237 0.00000 0.00892 0.00898 2.60095 D67 -0.06670 0.00022 0.00000 0.00708 0.00712 -0.05958 D68 -1.94194 0.00203 0.00000 -0.00943 -0.00936 -1.95130 D69 1.22057 0.00119 0.00000 -0.01243 -0.01233 1.20824 D70 0.04212 -0.00065 0.00000 -0.02583 -0.02583 0.01630 D71 -3.07855 -0.00149 0.00000 -0.02883 -0.02879 -3.10735 D72 2.72003 0.00161 0.00000 -0.01974 -0.01995 2.70007 D73 -0.40065 0.00077 0.00000 -0.02274 -0.02292 -0.42357 D74 -1.46908 0.00181 0.00000 0.04573 0.04531 -1.42376 D75 -2.36879 0.00241 0.00000 0.04723 0.04761 -2.32118 D76 2.22180 -0.00089 0.00000 0.04088 0.04053 2.26233 D77 1.32209 -0.00029 0.00000 0.04237 0.04283 1.36491 D78 -0.02755 0.00087 0.00000 0.01851 0.01848 -0.00907 D79 3.09746 0.00153 0.00000 0.02092 0.02087 3.11833 Item Value Threshold Converged? Maximum Force 0.009289 0.000450 NO RMS Force 0.002280 0.000300 NO Maximum Displacement 0.271839 0.001800 NO RMS Displacement 0.070312 0.001200 NO Predicted change in Energy=-4.145296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501289 -1.121021 2.203510 2 6 0 0.792810 -0.501690 2.613356 3 6 0 0.693732 1.003930 2.802709 4 6 0 -0.602451 1.595536 2.366912 5 6 0 -1.775444 0.877146 2.584574 6 6 0 -1.715366 -0.517769 2.518946 7 1 0 1.541832 1.541663 2.298209 8 1 0 1.590548 -0.732436 1.858217 9 1 0 1.117054 -0.992130 3.576128 10 1 0 -0.470754 -2.199442 1.975074 11 1 0 -0.630235 2.689921 2.262158 12 1 0 -2.746711 1.387441 2.668801 13 1 0 -2.639136 -1.114684 2.569271 14 1 0 0.791931 1.211656 3.907668 15 6 0 -1.676419 -0.670250 -0.449884 16 6 0 -0.362516 -0.325630 0.162206 17 6 0 -0.320676 1.077119 0.281239 18 6 0 -1.595739 1.601944 -0.276891 19 8 0 -2.391109 0.518102 -0.701121 20 1 0 0.496970 -0.984990 0.013678 21 1 0 0.585838 1.682629 0.292496 22 8 0 -2.065312 2.715219 -0.449971 23 8 0 -2.226166 -1.709541 -0.777162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492058 0.000000 3 C 2.510484 1.520711 0.000000 4 C 2.723346 2.530977 1.489969 0.000000 5 C 2.400281 2.915124 2.482033 1.392614 0.000000 6 C 1.391903 2.510003 2.863537 2.393273 1.397750 7 H 3.357558 2.199009 1.123810 2.146060 3.395277 8 H 2.155460 1.122436 2.170555 3.238436 3.801085 9 H 2.125966 1.128095 2.182118 3.333905 3.583842 10 H 1.102773 2.210511 3.507506 3.817426 3.396925 11 H 3.813574 3.512090 2.210803 1.099738 2.168320 12 H 3.398646 4.012493 3.464341 2.175383 1.100389 13 H 2.168919 3.486539 3.956138 3.396222 2.171078 14 H 3.165115 2.147277 1.128595 2.113195 2.907557 15 C 2.936771 3.938139 4.358883 3.771145 3.407664 16 C 2.195182 2.715494 3.139370 2.934140 3.051377 17 C 2.925673 3.028408 2.718859 2.167530 2.731610 18 C 3.842492 4.299299 3.883714 2.824244 2.957297 19 O 3.833409 4.707767 4.693517 3.711198 3.362105 20 H 2.410476 2.660719 3.431212 3.661360 3.903963 21 H 3.562903 3.193819 2.602584 2.392242 3.387932 22 O 4.919743 5.282172 4.595733 3.365781 3.559635 23 O 3.493704 4.697737 5.357631 4.842023 4.265603 6 7 8 9 10 6 C 0.000000 7 H 3.859964 0.000000 8 H 3.378122 2.316784 0.000000 9 H 3.060271 2.869429 1.800793 0.000000 10 H 2.161684 4.260373 2.532731 2.557755 0.000000 11 H 3.395987 2.457167 4.099704 4.282177 4.900380 12 H 2.171625 4.307287 4.895175 4.627557 4.304297 13 H 1.100995 4.960861 4.306034 3.890726 2.496328 14 H 3.347535 1.805994 2.935563 2.252176 4.118844 15 C 2.972998 4.775114 4.000534 4.910791 3.110060 16 C 2.724214 3.416991 2.618473 3.779976 2.609478 17 C 3.081584 2.784404 3.068245 4.147910 3.691538 18 C 3.510584 4.059449 4.490038 5.379055 4.559328 19 O 3.449419 5.050909 4.895677 5.734359 4.270226 20 H 3.374773 3.562975 2.159172 3.616021 2.501691 21 H 3.885148 2.226361 3.048519 4.268346 4.360955 22 O 4.403311 4.684145 5.529862 6.330985 5.707658 23 O 3.541972 5.850303 4.739965 5.535607 3.300952 11 12 13 14 15 11 H 0.000000 12 H 2.518191 0.000000 13 H 4.313354 2.506413 0.000000 14 H 2.629739 3.753355 4.356074 0.000000 15 C 4.443020 3.886620 3.199944 5.350007 0.000000 16 C 3.684429 3.860313 3.405813 4.210045 1.489886 17 C 2.573130 3.417953 3.926111 3.795653 2.329352 18 C 2.926203 3.169834 4.070550 4.833614 2.280198 19 O 4.074126 3.498369 3.663737 5.643908 1.409285 20 H 4.453227 4.816594 4.047597 4.480560 2.244453 21 H 2.524488 4.103638 4.838297 3.651542 3.347384 22 O 3.068506 3.457462 4.910525 5.423427 3.407733 23 O 5.580299 4.662288 3.423889 6.292053 1.220434 16 17 18 19 20 16 C 0.000000 17 C 1.408411 0.000000 18 C 2.330062 1.487527 0.000000 19 O 2.360595 2.358861 1.409716 0.000000 20 H 1.093404 2.234374 3.340073 3.333350 0.000000 21 H 2.224737 1.090201 2.256101 3.347479 2.683622 22 O 3.538508 2.502358 1.220589 2.235295 4.524578 23 O 2.504160 3.537878 3.407879 2.235035 2.926752 21 22 23 21 H 0.000000 22 O 2.940425 0.000000 23 O 4.534132 4.439756 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 -1.387187 1.371774 0.233127 2 6 0 -2.388253 0.693932 -0.641307 3 6 0 -2.386693 -0.818143 -0.479465 4 6 0 -1.277211 -1.346238 0.363254 5 6 0 -0.874201 -0.615299 1.478011 6 6 0 -0.950385 0.778917 1.414279 7 1 0 -2.386147 -1.341288 -1.474085 8 1 0 -2.204845 0.955549 -1.717309 9 1 0 -3.404811 1.109512 -0.383430 10 1 0 -1.288677 2.462138 0.100809 11 1 0 -1.097117 -2.429930 0.312234 12 1 0 -0.382037 -1.105770 2.331280 13 1 0 -0.533817 1.393868 2.226988 14 1 0 -3.350406 -1.102930 0.034227 15 6 0 1.503428 1.131969 -0.226719 16 6 0 0.302883 0.713864 -1.003661 17 6 0 0.279645 -0.694338 -0.996677 18 6 0 1.475382 -1.148034 -0.237000 19 8 0 2.185255 -0.018355 0.218197 20 1 0 -0.085367 1.360169 -1.795548 21 1 0 -0.178520 -1.321622 -1.761621 22 8 0 1.953561 -2.234904 0.045655 23 8 0 2.002096 2.204495 0.074073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533450 0.8413941 0.6422064 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 467.2289794618 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.008843 -0.005456 0.000931 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) = -0.506327355919E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002092619 0.000326946 0.001447433 2 6 -0.002105092 -0.000128177 -0.002931351 3 6 0.002228149 0.002855893 0.005714225 4 6 -0.002972120 -0.004190450 0.003310719 5 6 0.002065958 0.003606129 0.000196872 6 6 0.003056570 -0.004160916 -0.001316925 7 1 -0.000029028 -0.003246672 0.000191825 8 1 0.000364338 -0.001115252 0.000184760 9 1 -0.000728772 0.002014467 -0.000969313 10 1 0.000249265 0.000652212 -0.000783275 11 1 -0.000269137 0.001178769 -0.000980300 12 1 0.000055162 0.000129662 -0.000734365 13 1 -0.000016557 0.000171807 -0.000765323 14 1 0.000704425 0.002094324 -0.000481146 15 6 -0.000183301 -0.000056939 0.001200106 16 6 0.000322661 0.003683796 -0.002985053 17 6 -0.000384207 -0.005788872 -0.002730804 18 6 -0.001053892 -0.000025660 0.000022578 19 8 0.000238520 0.000187526 0.000579253 20 1 -0.000512879 -0.000462285 0.001635740 21 1 0.000893826 0.002160552 -0.000270359 22 8 0.000049561 -0.000277697 0.000303166 23 8 0.000119171 0.000390838 0.000161536 ------------------------------------------------------------------- Cartesian Forces: Max 0.005788872 RMS 0.001909379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003444335 RMS 0.000849335 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 21 22 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 --- -0.04563 0.00131 0.00556 0.00917 0.01172 Eigenvalues --- 0.01225 0.01327 0.01730 0.01939 0.02078 Eigenvalues --- 0.02386 0.02674 0.02690 0.02983 0.03253 Eigenvalues --- 0.03776 0.03865 0.04451 0.05009 0.05334 Eigenvalues --- 0.06028 0.06839 0.07339 0.07627 0.07698 Eigenvalues --- 0.08485 0.09371 0.10570 0.10879 0.11187 Eigenvalues --- 0.11554 0.12663 0.14213 0.15823 0.17071 Eigenvalues --- 0.17766 0.18861 0.22829 0.24316 0.26224 Eigenvalues --- 0.29570 0.30335 0.30776 0.32916 0.34048 Eigenvalues --- 0.34457 0.35256 0.36035 0.36639 0.36833 Eigenvalues --- 0.37603 0.38844 0.41489 0.43076 0.47464 Eigenvalues --- 0.49363 0.52090 0.69044 0.76570 0.81143 Eigenvalues --- 1.18918 1.19985 1.43685 Eigenvectors required to have negative eigenvalues: R13 D64 D72 D76 D73 1 -0.47730 0.24307 -0.19367 0.19346 -0.19277 D23 D77 D66 D38 A48 1 0.17836 0.17773 -0.16728 -0.16688 -0.15350 RFO step: Lambda0=1.266429062D-04 Lambda=-1.16168559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03612177 RMS(Int)= 0.00077537 Iteration 2 RMS(Cart)= 0.00100280 RMS(Int)= 0.00024138 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00024138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81958 -0.00092 0.00000 -0.00036 -0.00040 2.81918 R2 2.63032 -0.00344 0.00000 -0.00099 -0.00090 2.62942 R3 2.08394 -0.00047 0.00000 -0.00107 -0.00107 2.08287 R4 2.87373 0.00011 0.00000 -0.00016 -0.00030 2.87342 R5 2.12110 0.00036 0.00000 0.00372 0.00372 2.12482 R6 2.13179 -0.00191 0.00000 -0.00416 -0.00416 2.12763 R7 2.81563 0.00011 0.00000 0.00012 -0.00009 2.81554 R8 2.12369 -0.00166 0.00000 -0.00601 -0.00601 2.11769 R9 2.13274 -0.00002 0.00000 -0.00107 -0.00107 2.13167 R10 4.91817 0.00123 0.00000 0.03938 0.03896 4.95713 R11 2.63166 -0.00273 0.00000 -0.00019 -0.00015 2.63151 R12 2.07820 0.00138 0.00000 0.00437 0.00469 2.08290 R13 4.09604 -0.00011 0.00000 -0.01235 -0.01238 4.08366 R14 4.52068 0.00064 0.00000 -0.01720 -0.01690 4.50379 R15 2.64136 0.00256 0.00000 -0.00055 -0.00041 2.64096 R16 2.07943 -0.00004 0.00000 0.00042 0.00042 2.07986 R17 2.08058 -0.00011 0.00000 -0.00026 -0.00026 2.08032 R18 4.77059 0.00043 0.00000 -0.06872 -0.06872 4.70187 R19 2.81548 -0.00048 0.00000 -0.00193 -0.00192 2.81356 R20 2.66316 -0.00049 0.00000 0.00045 0.00045 2.66361 R21 2.30629 -0.00043 0.00000 0.00000 0.00000 2.30629 R22 2.66151 -0.00298 0.00000 -0.00080 -0.00079 2.66072 R23 2.06623 -0.00035 0.00000 -0.00025 -0.00025 2.06598 R24 2.81102 0.00050 0.00000 0.00293 0.00293 2.81395 R25 2.06018 0.00221 0.00000 0.00449 0.00473 2.06491 R26 2.66398 -0.00087 0.00000 -0.00088 -0.00090 2.66308 R27 2.30658 -0.00032 0.00000 -0.00016 -0.00016 2.30642 A1 2.11107 -0.00006 0.00000 -0.00981 -0.01008 2.10099 A2 2.02506 0.00010 0.00000 0.00183 0.00205 2.02711 A3 2.08855 0.00013 0.00000 0.00566 0.00571 2.09426 A4 1.96997 0.00147 0.00000 0.01155 0.01068 1.98065 A5 1.92441 -0.00112 0.00000 -0.00985 -0.00970 1.91472 A6 1.87891 0.00036 0.00000 0.00111 0.00147 1.88038 A7 1.91093 0.00044 0.00000 0.01085 0.01104 1.92197 A8 1.92079 -0.00149 0.00000 -0.01907 -0.01873 1.90206 A9 1.85513 0.00024 0.00000 0.00459 0.00452 1.85965 A10 1.99696 -0.00198 0.00000 -0.01605 -0.01607 1.98089 A11 1.94838 -0.00103 0.00000 -0.01965 -0.01921 1.92917 A12 1.87389 0.00206 0.00000 0.03056 0.03077 1.90466 A13 1.71206 -0.00169 0.00000 0.03107 0.03071 1.74277 A14 1.91264 0.00153 0.00000 0.00794 0.00677 1.91940 A15 1.86395 0.00021 0.00000 0.00083 0.00092 1.86487 A16 1.86062 -0.00064 0.00000 -0.00111 -0.00086 1.85977 A17 1.01634 0.00091 0.00000 -0.02429 -0.02294 0.99340 A18 2.69038 -0.00031 0.00000 -0.06183 -0.06160 2.62877 A19 2.07397 0.00109 0.00000 0.01146 0.01126 2.08523 A20 2.03193 -0.00085 0.00000 -0.00518 -0.00516 2.02677 A21 1.64425 0.00077 0.00000 0.01050 0.01032 1.65457 A22 2.10244 0.00011 0.00000 -0.00315 -0.00304 2.09941 A23 1.70774 -0.00158 0.00000 -0.00451 -0.00427 1.70347 A24 2.18060 -0.00110 0.00000 -0.00133 -0.00161 2.17899 A25 1.72100 0.00000 0.00000 -0.01299 -0.01311 1.70788 A26 2.06153 -0.00031 0.00000 -0.00090 -0.00110 2.06042 A27 2.11320 -0.00007 0.00000 -0.00328 -0.00325 2.10996 A28 2.09941 0.00028 0.00000 0.00167 0.00169 2.10110 A29 2.07220 -0.00016 0.00000 -0.00807 -0.00817 2.06402 A30 2.10276 0.00004 0.00000 0.00541 0.00539 2.10814 A31 2.09769 0.00007 0.00000 0.00069 0.00074 2.09843 A32 1.90226 0.00011 0.00000 -0.00022 -0.00020 1.90205 A33 2.35236 0.00001 0.00000 0.00034 0.00033 2.35269 A34 2.02843 -0.00012 0.00000 -0.00009 -0.00010 2.02834 A35 1.86638 0.00037 0.00000 0.00184 0.00180 1.86818 A36 2.09200 -0.00005 0.00000 0.00921 0.00914 2.10114 A37 2.20029 0.00031 0.00000 -0.00004 -0.00018 2.20012 A38 1.89196 -0.00033 0.00000 -0.00437 -0.00442 1.88754 A39 1.73678 -0.00040 0.00000 0.01491 0.01492 1.75170 A40 1.86944 0.00003 0.00000 -0.00177 -0.00174 1.86770 A41 2.18800 0.00029 0.00000 0.00553 0.00529 2.19329 A42 2.11842 0.00007 0.00000 -0.00642 -0.00624 2.11218 A43 1.90210 -0.00001 0.00000 0.00020 0.00019 1.90228 A44 2.35289 -0.00005 0.00000 -0.00144 -0.00144 2.35145 A45 2.02808 0.00007 0.00000 0.00131 0.00131 2.02939 A46 1.88445 -0.00050 0.00000 -0.00002 -0.00003 1.88442 A47 0.89116 -0.00014 0.00000 0.00152 0.00132 0.89249 A48 1.47022 -0.00005 0.00000 -0.01235 -0.01247 1.45775 A49 1.39908 -0.00014 0.00000 0.01508 0.01494 1.41401 D1 -0.44245 0.00035 0.00000 -0.06037 -0.06051 -0.50295 D2 -2.58566 -0.00044 0.00000 -0.07538 -0.07524 -2.66091 D3 1.68082 -0.00034 0.00000 -0.07626 -0.07630 1.60452 D4 3.06122 -0.00019 0.00000 -0.05479 -0.05504 3.00619 D5 0.91801 -0.00098 0.00000 -0.06980 -0.06977 0.84823 D6 -1.09870 -0.00088 0.00000 -0.07067 -0.07083 -1.16953 D7 0.56013 -0.00056 0.00000 0.02214 0.02173 0.58186 D8 -2.73667 -0.00088 0.00000 0.00778 0.00752 -2.72915 D9 -2.95650 -0.00001 0.00000 0.01542 0.01514 -2.94136 D10 0.02989 -0.00033 0.00000 0.00106 0.00093 0.03082 D11 -0.14044 -0.00004 0.00000 0.05900 0.05882 -0.08162 D12 -2.32518 0.00034 0.00000 0.07753 0.07769 -2.24749 D13 1.92474 0.00045 0.00000 0.07132 0.07116 1.99590 D14 -1.29618 0.00076 0.00000 0.06450 0.06495 -1.23123 D15 2.01028 -0.00014 0.00000 0.06236 0.06208 2.07236 D16 -0.17446 0.00024 0.00000 0.08088 0.08096 -0.09351 D17 -2.20773 0.00035 0.00000 0.07468 0.07443 -2.13330 D18 0.85454 0.00066 0.00000 0.06785 0.06822 0.92276 D19 -2.23987 -0.00044 0.00000 0.06325 0.06305 -2.17682 D20 1.85857 -0.00006 0.00000 0.08177 0.08193 1.94049 D21 -0.17470 0.00005 0.00000 0.07557 0.07540 -0.09930 D22 2.88757 0.00036 0.00000 0.06874 0.06918 2.95675 D23 0.64856 0.00020 0.00000 -0.02442 -0.02421 0.62435 D24 -2.89662 0.00112 0.00000 -0.01726 -0.01709 -2.91371 D25 -1.12028 0.00138 0.00000 -0.02738 -0.02747 -1.14775 D26 2.85201 -0.00147 0.00000 -0.05671 -0.05650 2.79551 D27 -0.69317 -0.00055 0.00000 -0.04956 -0.04937 -0.74254 D28 1.08317 -0.00029 0.00000 -0.05968 -0.05975 1.02342 D29 -1.42224 -0.00134 0.00000 -0.05361 -0.05361 -1.47585 D30 1.31576 -0.00042 0.00000 -0.04645 -0.04648 1.26929 D31 3.09211 -0.00017 0.00000 -0.05657 -0.05686 3.03525 D32 2.48955 -0.00080 0.00000 -0.02294 -0.02320 2.46635 D33 1.05847 -0.00066 0.00000 -0.05225 -0.05236 1.00611 D34 -1.86533 -0.00107 0.00000 -0.06306 -0.06369 -1.92903 D35 2.98677 -0.00092 0.00000 -0.09238 -0.09285 2.89391 D36 -0.82637 0.00011 0.00000 -0.01391 -0.01414 -0.84051 D37 -2.25745 0.00026 0.00000 -0.04322 -0.04330 -2.30075 D38 -0.57799 -0.00063 0.00000 -0.01825 -0.01801 -0.59600 D39 2.70739 0.00011 0.00000 0.00138 0.00142 2.70881 D40 2.98388 -0.00137 0.00000 -0.02542 -0.02513 2.95875 D41 -0.01392 -0.00064 0.00000 -0.00579 -0.00570 -0.01963 D42 1.15391 -0.00039 0.00000 -0.00602 -0.00586 1.14805 D43 -1.84390 0.00034 0.00000 0.01361 0.01357 -1.83033 D44 1.14957 -0.00014 0.00000 0.01912 0.01915 1.16872 D45 -1.84824 0.00060 0.00000 0.03875 0.03858 -1.80966 D46 1.17131 0.00076 0.00000 -0.02884 -0.02879 1.14251 D47 3.12125 0.00052 0.00000 -0.02582 -0.02578 3.09548 D48 -0.92103 -0.00025 0.00000 -0.04193 -0.04168 -0.96271 D49 1.02892 -0.00049 0.00000 -0.03891 -0.03867 0.99025 D50 -3.06040 0.00005 0.00000 -0.03405 -0.03412 -3.09452 D51 -1.11045 -0.00018 0.00000 -0.03103 -0.03110 -1.14155 D52 -0.03118 0.00015 0.00000 0.01253 0.01244 -0.01874 D53 -3.01803 0.00047 0.00000 0.02641 0.02614 -2.99189 D54 2.96780 -0.00061 0.00000 -0.00736 -0.00731 2.96050 D55 -0.01904 -0.00029 0.00000 0.00652 0.00639 -0.01265 D56 0.01141 0.00029 0.00000 -0.00499 -0.00499 0.00642 D57 -2.64478 -0.00092 0.00000 -0.02427 -0.02436 -2.66913 D58 3.13407 0.00051 0.00000 -0.00257 -0.00254 3.13153 D59 0.47788 -0.00070 0.00000 -0.02185 -0.02190 0.45597 D60 -0.00117 -0.00022 0.00000 0.00533 0.00533 0.00416 D61 -3.12778 -0.00039 0.00000 0.00341 0.00338 -3.12440 D62 1.84299 -0.00081 0.00000 0.01695 0.01695 1.85994 D63 -0.01640 -0.00023 0.00000 0.00265 0.00265 -0.01375 D64 -2.67692 -0.00107 0.00000 0.01042 0.01040 -2.66652 D65 -1.82284 0.00038 0.00000 0.04116 0.04114 -1.78171 D66 2.60095 0.00095 0.00000 0.02686 0.02684 2.62779 D67 -0.05958 0.00012 0.00000 0.03463 0.03459 -0.02499 D68 -1.95130 0.00061 0.00000 -0.00018 -0.00015 -1.95145 D69 1.20824 0.00005 0.00000 -0.00512 -0.00508 1.20316 D70 0.01630 0.00011 0.00000 0.00052 0.00052 0.01681 D71 -3.10735 -0.00046 0.00000 -0.00442 -0.00441 -3.11175 D72 2.70007 0.00097 0.00000 -0.00296 -0.00302 2.69705 D73 -0.42357 0.00041 0.00000 -0.00790 -0.00795 -0.43152 D74 -1.42376 0.00009 0.00000 0.01386 0.01355 -1.41021 D75 -2.32118 0.00022 0.00000 0.01043 0.01071 -2.31047 D76 2.26233 -0.00086 0.00000 0.02084 0.02055 2.28288 D77 1.36491 -0.00073 0.00000 0.01741 0.01771 1.38262 D78 -0.00907 0.00008 0.00000 -0.00368 -0.00367 -0.01274 D79 3.11833 0.00053 0.00000 0.00020 0.00020 3.11853 Item Value Threshold Converged? Maximum Force 0.003444 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.142274 0.001800 NO RMS Displacement 0.035940 0.001200 NO Predicted change in Energy=-6.084587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513893 -1.112233 2.172615 2 6 0 0.774648 -0.513727 2.627659 3 6 0 0.714206 0.995844 2.799754 4 6 0 -0.584119 1.590633 2.374964 5 6 0 -1.764817 0.885116 2.592560 6 6 0 -1.724285 -0.508722 2.499410 7 1 0 1.558436 1.488091 2.251316 8 1 0 1.594918 -0.788610 1.909410 9 1 0 1.041767 -0.984434 3.614934 10 1 0 -0.485526 -2.181386 1.906215 11 1 0 -0.603616 2.687481 2.268014 12 1 0 -2.728614 1.409457 2.679234 13 1 0 -2.656820 -1.093233 2.524112 14 1 0 0.848529 1.249188 3.890729 15 6 0 -1.651821 -0.684568 -0.441185 16 6 0 -0.344941 -0.308041 0.164643 17 6 0 -0.335504 1.094643 0.286420 18 6 0 -1.628938 1.588243 -0.261975 19 8 0 -2.399983 0.485648 -0.681177 20 1 0 0.531187 -0.948321 0.031682 21 1 0 0.554766 1.728217 0.285913 22 8 0 -2.127902 2.689994 -0.425717 23 8 0 -2.176283 -1.736554 -0.769404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491848 0.000000 3 C 2.519031 1.520551 0.000000 4 C 2.711339 2.517624 1.489922 0.000000 5 C 2.393861 2.899462 2.490130 1.392534 0.000000 6 C 1.391428 2.502227 2.881001 2.392229 1.397535 7 H 3.326022 2.182483 1.120631 2.148568 3.394707 8 H 2.149673 1.124405 2.180056 3.259715 3.815217 9 H 2.125251 1.125891 2.166407 3.288161 3.523830 10 H 1.102208 2.211245 3.511775 3.802312 3.392801 11 H 3.801970 3.503810 2.209306 1.102222 2.168464 12 H 3.394196 3.996766 3.469670 2.173537 1.100613 13 H 2.171647 3.481598 3.975430 3.394330 2.171226 14 H 3.222486 2.169947 1.128030 2.113435 2.940640 15 C 2.882660 3.915960 4.350351 3.774550 3.417644 16 C 2.169613 2.713344 3.125015 2.923643 3.055234 17 C 2.908583 3.049703 2.725527 2.160979 2.721236 18 C 3.803041 4.306447 3.900697 2.836388 2.942995 19 O 3.775538 4.693125 4.698441 3.722681 3.358626 20 H 2.388023 2.643339 3.387550 3.630588 3.897593 21 H 3.573490 3.249374 2.623201 2.383300 3.378151 22 O 4.879885 5.292610 4.620755 3.381667 3.535451 23 O 3.436393 4.662975 5.344139 4.846877 4.283138 6 7 8 9 10 6 C 0.000000 7 H 3.850334 0.000000 8 H 3.382832 2.302520 0.000000 9 H 3.020222 2.870502 1.803645 0.000000 10 H 2.164304 4.214491 2.503614 2.585544 0.000000 11 H 3.394872 2.472506 4.128603 4.243163 4.883719 12 H 2.172653 4.309071 4.910912 4.563115 4.303853 13 H 1.100856 4.950357 4.306732 3.857626 2.506072 14 H 3.412534 1.802420 2.938595 2.258865 4.181726 15 C 2.946740 4.719721 4.009669 4.878262 3.018443 16 C 2.719192 3.347109 2.652964 3.779547 2.561691 17 C 3.065423 2.757286 3.147582 4.159140 3.657678 18 C 3.468660 4.060297 4.556050 5.364863 4.496503 19 O 3.400217 5.027275 4.928906 5.697662 4.180050 20 H 3.371956 3.452263 2.164000 3.619626 2.463337 21 H 3.885555 2.219870 3.170502 4.321808 4.358048 22 O 4.353281 4.711705 5.604721 6.314672 5.644967 23 O 3.520941 5.785431 4.721928 5.490351 3.196166 11 12 13 14 15 11 H 0.000000 12 H 2.513576 0.000000 13 H 4.309876 2.508520 0.000000 14 H 2.609716 3.780127 4.431935 0.000000 15 C 4.450754 3.909148 3.157533 5.362522 0.000000 16 C 3.669364 3.867151 3.395351 4.211062 1.488871 17 C 2.556508 3.398771 3.896483 3.796954 2.329741 18 C 2.942865 3.145148 4.001141 4.847448 2.279981 19 O 4.095452 3.500540 3.582276 5.660225 1.409520 20 H 4.416788 4.816113 4.049271 4.452190 2.249154 21 H 2.488124 4.075558 4.825391 3.648351 3.349512 22 O 3.095099 3.411942 4.826391 5.437533 3.408014 23 O 5.592073 4.700591 3.389989 6.307217 1.220435 16 17 18 19 20 16 C 0.000000 17 C 1.407991 0.000000 18 C 2.329494 1.489077 0.000000 19 O 2.359778 2.359914 1.409240 0.000000 20 H 1.093270 2.233774 3.344627 3.340089 0.000000 21 H 2.229467 1.092701 2.255734 3.348101 2.688688 22 O 3.537751 2.502993 1.220504 2.235717 4.529603 23 O 2.503380 3.538208 3.407543 2.235175 2.931458 21 22 23 21 H 0.000000 22 O 2.937369 0.000000 23 O 4.536184 4.440134 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 -1.336559 1.366882 0.261296 2 6 0 -2.385559 0.734391 -0.590271 3 6 0 -2.403311 -0.783519 -0.502467 4 6 0 -1.300920 -1.343380 0.328891 5 6 0 -0.878713 -0.652815 1.462033 6 6 0 -0.908800 0.744022 1.429688 7 1 0 -2.378231 -1.236823 -1.527016 8 1 0 -2.252792 1.058502 -1.658733 9 1 0 -3.384440 1.132222 -0.256209 10 1 0 -1.195518 2.452377 0.132179 11 1 0 -1.133670 -2.429637 0.245425 12 1 0 -0.390642 -1.179955 2.295856 13 1 0 -0.454247 1.327248 2.245233 14 1 0 -3.371468 -1.115038 -0.027895 15 6 0 1.493762 1.130962 -0.232014 16 6 0 0.295297 0.708977 -1.008124 17 6 0 0.274662 -0.698850 -1.002258 18 6 0 1.471272 -1.148898 -0.238758 19 8 0 2.175823 -0.017323 0.218520 20 1 0 -0.113235 1.355278 -1.789557 21 1 0 -0.173899 -1.332663 -1.771069 22 8 0 1.948957 -2.234922 0.047596 23 8 0 1.990389 2.204977 0.066845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561283 0.8468185 0.6451168 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 467.7923902141 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006474 -0.002166 0.002632 Ang= -0.84 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) = -0.512370880542E-01 A.U. after 14 cycles NFock= 13 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 0.000689928 -0.000655669 0.000115473 2 6 0.000087812 -0.001568013 -0.000642822 3 6 -0.000550975 0.001450562 0.001816925 4 6 -0.001059151 0.000853408 0.000686449 5 6 0.000090241 0.000765313 -0.000174061 6 6 -0.000544883 -0.000378751 -0.000642676 7 1 0.001136210 -0.000500150 -0.000399866 8 1 -0.000181696 0.000379818 0.001297058 9 1 -0.000083560 -0.000227307 -0.000203956 10 1 0.000005187 -0.000192898 0.000401809 11 1 -0.000515944 0.000069972 -0.000096116 12 1 0.000104035 -0.000058936 -0.000152900 13 1 0.000164591 -0.000008679 -0.000229557 14 1 0.000636387 -0.000362123 -0.000710944 15 6 -0.000274278 0.000245919 0.000104112 16 6 0.000397107 0.000658618 -0.000043520 17 6 0.000217867 -0.000893701 -0.001109965 18 6 -0.000045100 -0.000177629 0.000576779 19 8 0.000242116 0.000024586 0.000299565 20 1 -0.000276615 -0.000197645 -0.000329347 21 1 -0.000158599 0.000782658 -0.000859538 22 8 -0.000079710 -0.000195974 0.000117643 23 8 -0.000000970 0.000186622 0.000179453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816925 RMS 0.000585639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001475327 RMS 0.000350417 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 21 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 --- -0.04454 -0.00031 0.00610 0.00955 0.01160 Eigenvalues --- 0.01206 0.01330 0.01743 0.01960 0.02083 Eigenvalues --- 0.02370 0.02662 0.02694 0.03004 0.03227 Eigenvalues --- 0.03755 0.03987 0.04450 0.05018 0.05348 Eigenvalues --- 0.06093 0.06873 0.07394 0.07669 0.07789 Eigenvalues --- 0.08544 0.09357 0.10543 0.10841 0.11168 Eigenvalues --- 0.11508 0.12662 0.14269 0.15884 0.17055 Eigenvalues --- 0.17704 0.18893 0.22803 0.24325 0.26235 Eigenvalues --- 0.29569 0.30346 0.30780 0.32943 0.34025 Eigenvalues --- 0.34457 0.35192 0.36018 0.36635 0.36826 Eigenvalues --- 0.37645 0.38844 0.41491 0.42940 0.47512 Eigenvalues --- 0.49363 0.52098 0.68986 0.76567 0.81162 Eigenvalues --- 1.18919 1.19984 1.43665 Eigenvectors required to have negative eigenvalues: R13 D64 D73 D72 D76 1 -0.47960 0.24250 -0.19482 -0.19286 0.18667 D23 D66 D77 D38 D27 1 0.18007 -0.17554 0.17314 -0.16732 -0.15501 RFO step: Lambda0=1.415354065D-05 Lambda=-1.09809316D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.09964528 RMS(Int)= 0.00600412 Iteration 2 RMS(Cart)= 0.00799428 RMS(Int)= 0.00153782 Iteration 3 RMS(Cart)= 0.00003622 RMS(Int)= 0.00153749 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00153749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81918 -0.00018 0.00000 -0.00408 -0.00365 2.81553 R2 2.62942 0.00053 0.00000 0.00749 0.00882 2.63824 R3 2.08287 0.00009 0.00000 0.00258 0.00258 2.08545 R4 2.87342 0.00148 0.00000 0.01133 0.00950 2.88292 R5 2.12482 -0.00105 0.00000 -0.01159 -0.01159 2.11323 R6 2.12763 -0.00010 0.00000 0.00440 0.00440 2.13202 R7 2.81554 0.00086 0.00000 -0.01586 -0.01831 2.79723 R8 2.11769 0.00083 0.00000 0.01571 0.01571 2.13340 R9 2.13167 -0.00069 0.00000 -0.00477 -0.00477 2.12690 R10 4.95713 0.00135 0.00000 0.13181 0.13016 5.08729 R11 2.63151 -0.00006 0.00000 -0.00017 0.00020 2.63171 R12 2.08290 0.00002 0.00000 -0.00566 -0.00443 2.07847 R13 4.08366 -0.00031 0.00000 0.02886 0.02853 4.11219 R14 4.50379 0.00021 0.00000 0.02926 0.02951 4.53330 R15 2.64096 0.00114 0.00000 0.00150 0.00326 2.64422 R16 2.07986 -0.00013 0.00000 0.00009 0.00009 2.07995 R17 2.08032 -0.00014 0.00000 -0.00076 -0.00076 2.07955 R18 4.70187 0.00007 0.00000 -0.01992 -0.01913 4.68274 R19 2.81356 -0.00002 0.00000 0.00324 0.00333 2.81689 R20 2.66361 -0.00044 0.00000 -0.00249 -0.00233 2.66128 R21 2.30629 -0.00021 0.00000 0.00054 0.00054 2.30683 R22 2.66072 -0.00046 0.00000 0.00318 0.00307 2.66379 R23 2.06598 -0.00007 0.00000 0.00002 0.00002 2.06600 R24 2.81395 -0.00030 0.00000 -0.00471 -0.00486 2.80908 R25 2.06491 0.00032 0.00000 -0.00049 0.00153 2.06643 R26 2.66308 -0.00048 0.00000 -0.00134 -0.00132 2.66175 R27 2.30642 -0.00016 0.00000 0.00049 0.00049 2.30691 A1 2.10099 -0.00007 0.00000 -0.00710 -0.00795 2.09304 A2 2.02711 0.00002 0.00000 -0.00036 -0.00068 2.02643 A3 2.09426 0.00009 0.00000 -0.00643 -0.00571 2.08855 A4 1.98065 0.00003 0.00000 -0.01304 -0.01866 1.96199 A5 1.91472 0.00013 0.00000 0.02485 0.02580 1.94051 A6 1.88038 0.00006 0.00000 -0.01943 -0.01658 1.86380 A7 1.92197 -0.00009 0.00000 -0.01188 -0.00888 1.91309 A8 1.90206 0.00005 0.00000 0.02091 0.02091 1.92297 A9 1.85965 -0.00019 0.00000 -0.00083 -0.00155 1.85810 A10 1.98089 0.00020 0.00000 0.03472 0.03172 2.01261 A11 1.92917 -0.00024 0.00000 -0.01855 -0.01446 1.91471 A12 1.90466 -0.00045 0.00000 -0.00586 -0.00599 1.89867 A13 1.74277 0.00036 0.00000 0.14523 0.14236 1.88513 A14 1.91940 0.00029 0.00000 0.00698 0.00423 1.92363 A15 1.86487 0.00032 0.00000 -0.00141 0.00092 1.86578 A16 1.85977 -0.00012 0.00000 -0.01878 -0.02005 1.83971 A17 0.99340 0.00045 0.00000 -0.05203 -0.04455 0.94885 A18 2.62877 0.00010 0.00000 -0.14456 -0.14203 2.48674 A19 2.08523 -0.00024 0.00000 0.01133 0.00879 2.09402 A20 2.02677 0.00021 0.00000 0.01380 0.01474 2.04151 A21 1.65457 0.00030 0.00000 -0.00724 -0.00806 1.64651 A22 2.09941 0.00011 0.00000 -0.01610 -0.01484 2.08457 A23 1.70347 -0.00042 0.00000 -0.03174 -0.02922 1.67424 A24 2.17899 -0.00036 0.00000 -0.03779 -0.03899 2.14000 A25 1.70788 -0.00007 0.00000 0.01796 0.01615 1.72403 A26 2.06042 0.00012 0.00000 0.01024 0.00790 2.06832 A27 2.10996 -0.00012 0.00000 -0.00498 -0.00379 2.10617 A28 2.10110 0.00000 0.00000 -0.00391 -0.00279 2.09831 A29 2.06402 0.00030 0.00000 0.00541 0.00395 2.06797 A30 2.10814 -0.00027 0.00000 -0.00619 -0.00561 2.10253 A31 2.09843 0.00001 0.00000 0.00392 0.00448 2.10291 A32 1.90205 0.00010 0.00000 0.00197 0.00197 1.90403 A33 2.35269 -0.00001 0.00000 -0.00102 -0.00104 2.35165 A34 2.02834 -0.00009 0.00000 -0.00083 -0.00085 2.02748 A35 1.86818 -0.00017 0.00000 -0.00508 -0.00550 1.86268 A36 2.10114 -0.00012 0.00000 -0.00924 -0.00927 2.09187 A37 2.20012 0.00037 0.00000 -0.00028 -0.00035 2.19977 A38 1.88754 0.00012 0.00000 -0.03797 -0.03853 1.84901 A39 1.75170 -0.00069 0.00000 0.03809 0.03906 1.79076 A40 1.86770 0.00005 0.00000 0.00334 0.00349 1.87119 A41 2.19329 0.00002 0.00000 0.00386 0.00330 2.19658 A42 2.11218 0.00010 0.00000 -0.00757 -0.00715 2.10503 A43 1.90228 0.00011 0.00000 0.00014 -0.00022 1.90207 A44 2.35145 0.00007 0.00000 0.00409 0.00425 2.35570 A45 2.02939 -0.00017 0.00000 -0.00432 -0.00415 2.02524 A46 1.88442 -0.00009 0.00000 0.00027 0.00019 1.88461 A47 0.89249 0.00009 0.00000 -0.01312 -0.01340 0.87909 A48 1.45775 -0.00021 0.00000 -0.06197 -0.06269 1.39506 A49 1.41401 -0.00027 0.00000 0.03653 0.03459 1.44860 D1 -0.50295 0.00024 0.00000 -0.10723 -0.10472 -0.60768 D2 -2.66091 0.00024 0.00000 -0.10122 -0.09901 -2.75992 D3 1.60452 0.00036 0.00000 -0.10263 -0.10135 1.50316 D4 3.00619 0.00012 0.00000 -0.06566 -0.06438 2.94180 D5 0.84823 0.00011 0.00000 -0.05966 -0.05867 0.78956 D6 -1.16953 0.00024 0.00000 -0.06107 -0.06101 -1.23054 D7 0.58186 -0.00045 0.00000 -0.01273 -0.01231 0.56955 D8 -2.72915 -0.00015 0.00000 0.00862 0.00808 -2.72107 D9 -2.94136 -0.00033 0.00000 -0.05463 -0.05307 -2.99442 D10 0.03082 -0.00003 0.00000 -0.03328 -0.03267 -0.00186 D11 -0.08162 0.00025 0.00000 0.17829 0.17793 0.09631 D12 -2.24749 -0.00010 0.00000 0.15759 0.15985 -2.08764 D13 1.99590 0.00047 0.00000 0.19462 0.19549 2.19139 D14 -1.23123 0.00051 0.00000 0.15088 0.15070 -1.08053 D15 2.07236 0.00038 0.00000 0.19232 0.19144 2.26381 D16 -0.09351 0.00003 0.00000 0.17162 0.17336 0.07986 D17 -2.13330 0.00059 0.00000 0.20865 0.20900 -1.92429 D18 0.92276 0.00064 0.00000 0.16491 0.16422 1.08697 D19 -2.17682 0.00012 0.00000 0.19674 0.19662 -1.98021 D20 1.94049 -0.00022 0.00000 0.17604 0.17854 2.11903 D21 -0.09930 0.00034 0.00000 0.21307 0.21418 0.11488 D22 2.95675 0.00039 0.00000 0.16933 0.16939 3.12614 D23 0.62435 -0.00046 0.00000 -0.15936 -0.15964 0.46471 D24 -2.91371 -0.00021 0.00000 -0.13937 -0.13916 -3.05287 D25 -1.14775 -0.00009 0.00000 -0.12033 -0.12239 -1.27013 D26 2.79551 -0.00040 0.00000 -0.15275 -0.15148 2.64403 D27 -0.74254 -0.00015 0.00000 -0.13276 -0.13100 -0.87354 D28 1.02342 -0.00004 0.00000 -0.11371 -0.11423 0.90919 D29 -1.47585 -0.00023 0.00000 -0.17211 -0.17246 -1.64831 D30 1.26929 0.00002 0.00000 -0.15212 -0.15199 1.11730 D31 3.03525 0.00014 0.00000 -0.13307 -0.13521 2.90003 D32 2.46635 -0.00004 0.00000 -0.02490 -0.02726 2.43908 D33 1.00611 0.00015 0.00000 -0.12162 -0.12414 0.88196 D34 -1.92903 -0.00057 0.00000 -0.13673 -0.13968 -2.06870 D35 2.89391 -0.00038 0.00000 -0.23345 -0.23655 2.65736 D36 -0.84051 0.00000 0.00000 -0.06749 -0.06541 -0.90592 D37 -2.30075 0.00019 0.00000 -0.16421 -0.16229 -2.46304 D38 -0.59600 0.00021 0.00000 0.04198 0.04306 -0.55295 D39 2.70881 0.00023 0.00000 0.03300 0.03388 2.74269 D40 2.95875 -0.00007 0.00000 0.01395 0.01512 2.97387 D41 -0.01963 -0.00005 0.00000 0.00497 0.00595 -0.01368 D42 1.14805 0.00025 0.00000 0.01719 0.01802 1.16607 D43 -1.83033 0.00027 0.00000 0.00821 0.00885 -1.82148 D44 1.16872 0.00020 0.00000 0.08821 0.08560 1.25432 D45 -1.80966 0.00022 0.00000 0.07923 0.07642 -1.73323 D46 1.14251 -0.00006 0.00000 -0.12659 -0.12684 1.01567 D47 3.09548 -0.00027 0.00000 -0.11914 -0.12009 2.97539 D48 -0.96271 0.00019 0.00000 -0.13111 -0.12954 -1.09226 D49 0.99025 -0.00001 0.00000 -0.12366 -0.12279 0.86746 D50 -3.09452 0.00020 0.00000 -0.11094 -0.11072 3.07795 D51 -1.14155 0.00000 0.00000 -0.10348 -0.10396 -1.24552 D52 -0.01874 0.00037 0.00000 0.04950 0.04864 0.02989 D53 -2.99189 0.00010 0.00000 0.02929 0.02926 -2.96264 D54 2.96050 0.00034 0.00000 0.05831 0.05767 3.01816 D55 -0.01265 0.00007 0.00000 0.03811 0.03829 0.02563 D56 0.00642 0.00000 0.00000 -0.01919 -0.01908 -0.01265 D57 -2.66913 -0.00026 0.00000 0.00823 0.00822 -2.66091 D58 3.13153 0.00019 0.00000 -0.01012 -0.01004 3.12149 D59 0.45597 -0.00007 0.00000 0.01731 0.01726 0.47323 D60 0.00416 0.00000 0.00000 -0.00334 -0.00334 0.00082 D61 -3.12440 -0.00015 0.00000 -0.01051 -0.01048 -3.13488 D62 1.85994 -0.00071 0.00000 0.06110 0.06162 1.92156 D63 -0.01375 0.00000 0.00000 0.03250 0.03240 0.01865 D64 -2.66652 -0.00036 0.00000 0.03553 0.03526 -2.63127 D65 -1.78171 -0.00061 0.00000 0.02846 0.02891 -1.75279 D66 2.62779 0.00010 0.00000 -0.00014 -0.00030 2.62749 D67 -0.02499 -0.00026 0.00000 0.00289 0.00256 -0.02243 D68 -1.95145 0.00014 0.00000 -0.01078 -0.01066 -1.96211 D69 1.20316 -0.00006 0.00000 -0.00197 -0.00185 1.20132 D70 0.01681 0.00000 0.00000 -0.03572 -0.03570 -0.01889 D71 -3.11175 -0.00019 0.00000 -0.02692 -0.02689 -3.13865 D72 2.69705 0.00032 0.00000 -0.03492 -0.03506 2.66199 D73 -0.43152 0.00012 0.00000 -0.02611 -0.02626 -0.45777 D74 -1.41021 -0.00022 0.00000 0.06984 0.06686 -1.34335 D75 -2.31047 -0.00034 0.00000 0.07691 0.07903 -2.23144 D76 2.28288 -0.00061 0.00000 0.06992 0.06687 2.34975 D77 1.38262 -0.00073 0.00000 0.07699 0.07904 1.46166 D78 -0.01274 0.00000 0.00000 0.02363 0.02359 0.01085 D79 3.11853 0.00016 0.00000 0.01671 0.01672 3.13525 Item Value Threshold Converged? Maximum Force 0.001475 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.371329 0.001800 NO RMS Displacement 0.100407 0.001200 NO Predicted change in Energy=-1.086584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551160 -1.118059 2.156081 2 6 0 0.734369 -0.578505 2.681579 3 6 0 0.743972 0.945835 2.742215 4 6 0 -0.538727 1.600935 2.400729 5 6 0 -1.739635 0.922934 2.594601 6 6 0 -1.751399 -0.468910 2.451230 7 1 0 1.573043 1.347530 2.089680 8 1 0 1.601541 -0.935388 2.072330 9 1 0 0.870646 -1.009961 3.715092 10 1 0 -0.559205 -2.191813 1.901413 11 1 0 -0.540131 2.699718 2.351665 12 1 0 -2.684115 1.475887 2.711468 13 1 0 -2.703708 -1.019948 2.429801 14 1 0 1.006005 1.265278 3.789143 15 6 0 -1.557182 -0.705410 -0.436085 16 6 0 -0.279740 -0.228299 0.165991 17 6 0 -0.380419 1.173648 0.272895 18 6 0 -1.723115 1.558282 -0.235943 19 8 0 -2.400472 0.399445 -0.662873 20 1 0 0.640949 -0.797049 0.010703 21 1 0 0.453074 1.880451 0.234395 22 8 0 -2.324401 2.611755 -0.373477 23 8 0 -1.998796 -1.795631 -0.762508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489916 0.000000 3 C 2.506108 1.525576 0.000000 4 C 2.730007 2.539609 1.480232 0.000000 5 C 2.402171 2.895269 2.488095 1.392642 0.000000 6 C 1.396095 2.498822 2.883236 2.399455 1.399259 7 H 3.255116 2.182506 1.128946 2.149544 3.377730 8 H 2.162060 1.118274 2.173285 3.334895 3.858702 9 H 2.112754 1.128217 2.188076 3.245098 3.435863 10 H 1.103571 2.210148 3.500007 3.825529 3.402290 11 H 3.822800 3.532697 2.208519 1.099879 2.157496 12 H 3.403896 3.988415 3.468960 2.171379 1.100662 13 H 2.172098 3.475433 3.981005 3.399561 2.175175 14 H 3.282065 2.167954 1.125506 2.103939 3.013747 15 C 2.810993 3.871322 4.257171 3.795259 3.445265 16 C 2.196770 2.734820 3.010565 2.899522 3.058558 17 C 2.971105 3.180339 2.722810 2.176078 2.701971 18 C 3.775985 4.372302 3.915487 2.890784 2.901021 19 O 3.697198 4.687107 4.666979 3.780916 3.364800 20 H 2.475241 2.681430 3.241823 3.585274 3.911784 21 H 3.700327 3.480560 2.692079 2.398917 3.360861 22 O 4.842990 5.372820 4.679501 3.450595 3.464614 23 O 3.327600 4.562162 5.226997 4.865649 4.327580 6 7 8 9 10 6 C 0.000000 7 H 3.805534 0.000000 8 H 3.406372 2.283162 0.000000 9 H 2.960608 2.948405 1.799565 0.000000 10 H 2.166107 4.136288 2.505322 2.594355 0.000000 11 H 3.393713 2.522410 4.228331 4.196540 4.912247 12 H 2.172538 4.304241 4.958789 4.452306 4.315491 13 H 1.100452 4.900126 4.320891 3.798431 2.500271 14 H 3.521463 1.793452 2.853952 2.280465 4.238501 15 C 2.903488 4.515790 4.040119 4.818647 2.944359 16 C 2.728735 3.101068 2.770076 3.811889 2.635370 17 C 3.053315 2.673379 3.407956 4.264040 3.743043 18 C 3.366187 4.039505 4.753930 5.379047 4.470592 19 O 3.297420 4.925874 5.027845 5.643865 4.084171 20 H 3.433246 3.128925 2.278636 3.717606 2.638280 21 H 3.910698 2.231685 3.553298 4.543578 4.515196 22 O 4.218744 4.780740 5.828997 6.327839 5.600474 23 O 3.485615 5.547295 4.662484 5.375861 3.053827 11 12 13 14 15 11 H 0.000000 12 H 2.494772 0.000000 13 H 4.303846 2.511755 0.000000 14 H 2.552352 3.850030 4.564213 0.000000 15 C 4.516729 3.991882 3.102702 5.320347 0.000000 16 C 3.663095 3.894192 3.409863 4.124457 1.490633 17 C 2.583735 3.368235 3.855099 3.780816 2.327721 18 C 3.065623 3.101217 3.836017 4.871886 2.278572 19 O 4.223691 3.553218 3.416323 5.672231 1.408289 20 H 4.370634 4.849374 4.133818 4.320078 2.244949 21 H 2.478001 4.017651 4.816367 3.649713 3.343254 22 O 3.258490 3.307034 4.603423 5.498364 3.405309 23 O 5.659854 4.820893 3.359974 6.254241 1.220720 16 17 18 19 20 16 C 0.000000 17 C 1.409618 0.000000 18 C 2.331685 1.486504 0.000000 19 O 2.361903 2.357046 1.408540 0.000000 20 H 1.093279 2.235081 3.346224 3.336997 0.000000 21 H 2.233500 1.093509 2.249625 3.337843 2.693388 22 O 3.540843 2.503001 1.220764 2.232454 4.534406 23 O 2.504755 3.536641 3.406172 2.233748 2.926308 21 22 23 21 H 0.000000 22 O 2.935759 0.000000 23 O 4.529798 4.436487 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 -1.312294 1.324568 0.376693 2 6 0 -2.421956 0.784440 -0.458031 3 6 0 -2.366022 -0.734583 -0.587742 4 6 0 -1.322995 -1.401143 0.223972 5 6 0 -0.866423 -0.804222 1.396438 6 6 0 -0.842922 0.592948 1.469169 7 1 0 -2.256359 -1.020042 -1.674483 8 1 0 -2.424798 1.248196 -1.475605 9 1 0 -3.385417 1.097402 0.038629 10 1 0 -1.175384 2.419358 0.353052 11 1 0 -1.201194 -2.485588 0.086583 12 1 0 -0.398391 -1.408218 2.188645 13 1 0 -0.336722 1.100112 2.304357 14 1 0 -3.355496 -1.162628 -0.264505 15 6 0 1.424003 1.174517 -0.249281 16 6 0 0.250822 0.687009 -1.029005 17 6 0 0.320704 -0.720875 -1.029346 18 6 0 1.515906 -1.102135 -0.231959 19 8 0 2.160930 0.067703 0.214590 20 1 0 -0.173325 1.310130 -1.820887 21 1 0 -0.058483 -1.380801 -1.814507 22 8 0 2.040760 -2.157746 0.085023 23 8 0 1.859888 2.274910 0.049546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543743 0.8547997 0.6493227 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 468.1328382514 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 -0.019037 -0.002726 -0.012101 Ang= -2.60 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) = -0.504637421005E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-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 -0.005060554 0.001664325 0.002674134 2 6 -0.005529568 0.004446154 -0.000278743 3 6 0.013141343 -0.000179844 0.003148479 4 6 -0.010350886 -0.003428560 0.000583304 5 6 0.001328717 0.001602114 -0.000486272 6 6 0.007477882 -0.004196764 -0.000870903 7 1 -0.002728248 -0.001532450 0.000889135 8 1 0.000723606 -0.001361513 -0.001675594 9 1 0.000541764 0.002163425 -0.000679532 10 1 0.000143289 0.001722132 -0.002413328 11 1 0.001204097 0.001557635 -0.000725854 12 1 -0.000089495 -0.000041865 -0.000671782 13 1 -0.000147350 0.000420825 -0.000361190 14 1 0.000425445 -0.000384499 0.001736134 15 6 0.000499584 -0.001003712 0.001314747 16 6 -0.003064693 0.004103525 -0.006709839 17 6 0.004604334 -0.006260979 -0.000200535 18 6 -0.001739358 0.000924687 -0.000805676 19 8 -0.000831300 0.000011842 0.000388296 20 1 -0.000559080 -0.000338289 0.004118961 21 1 -0.000658383 0.000261167 0.000908893 22 8 0.000537681 -0.000115960 0.000337553 23 8 0.000131171 -0.000033396 -0.000220387 ------------------------------------------------------------------- Cartesian Forces: Max 0.013141343 RMS 0.003103274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006886842 RMS 0.001318754 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 19 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 --- -0.04416 0.00111 0.00656 0.00964 0.01153 Eigenvalues --- 0.01199 0.01425 0.01757 0.01970 0.02181 Eigenvalues --- 0.02498 0.02662 0.02871 0.03118 0.03170 Eigenvalues --- 0.03839 0.03940 0.04435 0.05028 0.05457 Eigenvalues --- 0.06176 0.06778 0.07188 0.07669 0.07792 Eigenvalues --- 0.08587 0.09286 0.10428 0.10939 0.11287 Eigenvalues --- 0.11723 0.12673 0.14445 0.16052 0.17067 Eigenvalues --- 0.17667 0.18899 0.22735 0.24192 0.26207 Eigenvalues --- 0.29608 0.30264 0.30862 0.32983 0.34006 Eigenvalues --- 0.34478 0.35095 0.36052 0.36650 0.36826 Eigenvalues --- 0.37876 0.38853 0.41491 0.43066 0.47593 Eigenvalues --- 0.49391 0.52076 0.69453 0.76559 0.81124 Eigenvalues --- 1.18920 1.19980 1.43686 Eigenvectors required to have negative eigenvalues: R13 D64 D72 D23 D76 1 -0.47635 0.24236 -0.19005 0.18789 0.18673 D73 D66 D77 D38 D57 1 -0.18647 -0.18127 0.17209 -0.16905 0.15936 RFO step: Lambda0=1.709301764D-04 Lambda=-1.90832711D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03101928 RMS(Int)= 0.00053150 Iteration 2 RMS(Cart)= 0.00061127 RMS(Int)= 0.00015986 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00015986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81553 -0.00052 0.00000 0.00007 0.00005 2.81558 R2 2.63824 -0.00689 0.00000 -0.00616 -0.00619 2.63204 R3 2.08545 -0.00112 0.00000 -0.00245 -0.00245 2.08299 R4 2.88292 -0.00488 0.00000 -0.00651 -0.00650 2.87642 R5 2.11323 0.00191 0.00000 0.01101 0.01101 2.12424 R6 2.13202 -0.00138 0.00000 -0.00265 -0.00265 2.12937 R7 2.79723 0.00507 0.00000 0.02509 0.02524 2.82247 R8 2.13340 -0.00306 0.00000 -0.01218 -0.01218 2.12122 R9 2.12690 0.00160 0.00000 -0.00191 -0.00191 2.12499 R10 5.08729 -0.00004 0.00000 -0.04533 -0.04519 5.04210 R11 2.63171 -0.00323 0.00000 0.00050 0.00052 2.63223 R12 2.07847 0.00156 0.00000 0.00400 0.00396 2.08243 R13 4.11219 0.00043 0.00000 -0.04046 -0.04046 4.07173 R14 4.53330 -0.00003 0.00000 -0.03992 -0.04007 4.49322 R15 2.64422 0.00020 0.00000 -0.00557 -0.00558 2.63864 R16 2.07995 -0.00002 0.00000 0.00005 0.00005 2.08000 R17 2.07955 -0.00008 0.00000 0.00021 0.00021 2.07976 R18 4.68274 0.00059 0.00000 -0.03013 -0.03027 4.65248 R19 2.81689 -0.00044 0.00000 -0.00352 -0.00349 2.81340 R20 2.66128 0.00036 0.00000 0.00166 0.00166 2.66294 R21 2.30683 0.00004 0.00000 -0.00016 -0.00016 2.30666 R22 2.66379 -0.00304 0.00000 -0.00112 -0.00111 2.66268 R23 2.06600 -0.00088 0.00000 -0.00095 -0.00095 2.06504 R24 2.80908 0.00173 0.00000 0.00769 0.00767 2.81676 R25 2.06643 0.00110 0.00000 -0.00248 -0.00232 2.06411 R26 2.66175 0.00028 0.00000 -0.00005 -0.00008 2.66168 R27 2.30691 -0.00040 0.00000 -0.00065 -0.00065 2.30626 A1 2.09304 0.00111 0.00000 -0.00383 -0.00383 2.08921 A2 2.02643 -0.00003 0.00000 0.00393 0.00387 2.03030 A3 2.08855 -0.00065 0.00000 0.00476 0.00479 2.09335 A4 1.96199 0.00152 0.00000 0.01887 0.01885 1.98084 A5 1.94051 -0.00156 0.00000 -0.02556 -0.02564 1.91488 A6 1.86380 0.00090 0.00000 0.00528 0.00542 1.86922 A7 1.91309 0.00004 0.00000 0.00611 0.00635 1.91945 A8 1.92297 -0.00146 0.00000 -0.01309 -0.01324 1.90973 A9 1.85810 0.00049 0.00000 0.00750 0.00751 1.86561 A10 2.01261 -0.00321 0.00000 -0.03418 -0.03461 1.97801 A11 1.91471 0.00004 0.00000 0.00429 0.00418 1.91889 A12 1.89867 0.00149 0.00000 0.01395 0.01377 1.91244 A13 1.88513 -0.00265 0.00000 -0.04078 -0.04125 1.84388 A14 1.92363 0.00059 0.00000 -0.00144 -0.00150 1.92213 A15 1.86578 0.00137 0.00000 0.00357 0.00382 1.86960 A16 1.83971 0.00004 0.00000 0.01889 0.01863 1.85834 A17 0.94885 0.00059 0.00000 0.00556 0.00582 0.95467 A18 2.48674 0.00132 0.00000 0.03210 0.03220 2.51894 A19 2.09402 0.00177 0.00000 0.00629 0.00596 2.09998 A20 2.04151 -0.00243 0.00000 -0.02001 -0.01984 2.02167 A21 1.64651 -0.00014 0.00000 0.00827 0.00829 1.65480 A22 2.08457 0.00102 0.00000 0.00564 0.00551 2.09008 A23 1.67424 -0.00130 0.00000 0.01445 0.01444 1.68868 A24 2.14000 -0.00102 0.00000 0.02053 0.02044 2.16044 A25 1.72403 0.00054 0.00000 -0.00141 -0.00145 1.72258 A26 2.06832 -0.00182 0.00000 -0.00461 -0.00490 2.06342 A27 2.10617 0.00098 0.00000 -0.00016 -0.00005 2.10611 A28 2.09831 0.00075 0.00000 0.00245 0.00249 2.10080 A29 2.06797 0.00070 0.00000 -0.00810 -0.00845 2.05952 A30 2.10253 -0.00003 0.00000 0.00678 0.00685 2.10938 A31 2.10291 -0.00080 0.00000 -0.00116 -0.00106 2.10185 A32 1.90403 -0.00026 0.00000 -0.00072 -0.00069 1.90334 A33 2.35165 0.00006 0.00000 0.00028 0.00026 2.35191 A34 2.02748 0.00020 0.00000 0.00043 0.00041 2.02790 A35 1.86268 0.00153 0.00000 0.00504 0.00496 1.86763 A36 2.09187 -0.00007 0.00000 0.01082 0.01071 2.10259 A37 2.19977 -0.00046 0.00000 -0.00188 -0.00208 2.19768 A38 1.84901 -0.00005 0.00000 0.01192 0.01176 1.86077 A39 1.79076 0.00011 0.00000 -0.00483 -0.00474 1.78603 A40 1.87119 -0.00078 0.00000 -0.00467 -0.00462 1.86657 A41 2.19658 0.00125 0.00000 0.01631 0.01633 2.21291 A42 2.10503 -0.00022 0.00000 -0.01465 -0.01473 2.09030 A43 1.90207 0.00023 0.00000 0.00086 0.00080 1.90287 A44 2.35570 -0.00068 0.00000 -0.00452 -0.00451 2.35118 A45 2.02524 0.00046 0.00000 0.00384 0.00384 2.02909 A46 1.88461 -0.00073 0.00000 -0.00027 -0.00030 1.88431 A47 0.87909 0.00059 0.00000 0.00775 0.00780 0.88689 A48 1.39506 0.00144 0.00000 0.02077 0.02093 1.41599 A49 1.44860 0.00067 0.00000 -0.00448 -0.00448 1.44412 D1 -0.60768 -0.00013 0.00000 -0.00625 -0.00608 -0.61376 D2 -2.75992 -0.00014 0.00000 -0.00898 -0.00875 -2.76867 D3 1.50316 -0.00043 0.00000 -0.00763 -0.00743 1.49573 D4 2.94180 -0.00107 0.00000 -0.01996 -0.01992 2.92188 D5 0.78956 -0.00108 0.00000 -0.02270 -0.02260 0.76696 D6 -1.23054 -0.00137 0.00000 -0.02135 -0.02128 -1.25182 D7 0.56955 0.00028 0.00000 0.02537 0.02547 0.59502 D8 -2.72107 -0.00075 0.00000 0.00649 0.00635 -2.71472 D9 -2.99442 0.00141 0.00000 0.03928 0.03950 -2.95492 D10 -0.00186 0.00039 0.00000 0.02040 0.02039 0.01853 D11 0.09631 -0.00035 0.00000 -0.03216 -0.03182 0.06448 D12 -2.08764 0.00129 0.00000 -0.00743 -0.00730 -2.09494 D13 2.19139 0.00039 0.00000 -0.03997 -0.03985 2.15154 D14 -1.08053 0.00135 0.00000 -0.00968 -0.01022 -1.09075 D15 2.26381 -0.00125 0.00000 -0.04730 -0.04691 2.21690 D16 0.07986 0.00038 0.00000 -0.02257 -0.02238 0.05747 D17 -1.92429 -0.00051 0.00000 -0.05511 -0.05494 -1.97923 D18 1.08697 0.00045 0.00000 -0.02482 -0.02531 1.06167 D19 -1.98021 -0.00149 0.00000 -0.04222 -0.04184 -2.02204 D20 2.11903 0.00015 0.00000 -0.01750 -0.01731 2.10172 D21 0.11488 -0.00075 0.00000 -0.05003 -0.04986 0.06501 D22 3.12614 0.00021 0.00000 -0.01974 -0.02023 3.10591 D23 0.46471 0.00045 0.00000 0.05392 0.05370 0.51841 D24 -3.05287 0.00166 0.00000 0.03193 0.03171 -3.02116 D25 -1.27013 0.00175 0.00000 0.03102 0.03068 -1.23946 D26 2.64403 -0.00150 0.00000 0.03192 0.03203 2.67606 D27 -0.87354 -0.00028 0.00000 0.00993 0.01004 -0.86350 D28 0.90919 -0.00020 0.00000 0.00903 0.00901 0.91820 D29 -1.64831 -0.00042 0.00000 0.05533 0.05532 -1.59299 D30 1.11730 0.00080 0.00000 0.03334 0.03334 1.15064 D31 2.90003 0.00088 0.00000 0.03244 0.03231 2.93234 D32 2.43908 -0.00172 0.00000 -0.01409 -0.01396 2.42513 D33 0.88196 -0.00131 0.00000 0.01022 0.01014 0.89210 D34 -2.06870 0.00021 0.00000 0.01938 0.01941 -2.04930 D35 2.65736 0.00061 0.00000 0.04369 0.04350 2.70086 D36 -0.90592 -0.00046 0.00000 0.02593 0.02632 -0.87960 D37 -2.46304 -0.00005 0.00000 0.05023 0.05042 -2.41263 D38 -0.55295 -0.00013 0.00000 -0.03527 -0.03546 -0.58841 D39 2.74269 0.00049 0.00000 -0.01836 -0.01853 2.72415 D40 2.97387 -0.00065 0.00000 -0.00727 -0.00722 2.96665 D41 -0.01368 -0.00003 0.00000 0.00964 0.00971 -0.00397 D42 1.16607 -0.00074 0.00000 -0.01574 -0.01575 1.15032 D43 -1.82148 -0.00012 0.00000 0.00117 0.00118 -1.82030 D44 1.25432 -0.00082 0.00000 -0.02821 -0.02843 1.22589 D45 -1.73323 -0.00020 0.00000 -0.01130 -0.01150 -1.74473 D46 1.01567 0.00286 0.00000 0.05530 0.05518 1.07086 D47 2.97539 0.00203 0.00000 0.05250 0.05238 3.02777 D48 -1.09226 0.00128 0.00000 0.04536 0.04532 -1.04694 D49 0.86746 0.00045 0.00000 0.04257 0.04252 0.90998 D50 3.07795 0.00043 0.00000 0.03632 0.03636 3.11432 D51 -1.24552 -0.00040 0.00000 0.03353 0.03356 -1.21195 D52 0.02989 -0.00048 0.00000 -0.01158 -0.01176 0.01813 D53 -2.96264 0.00048 0.00000 0.00661 0.00657 -2.95607 D54 3.01816 -0.00107 0.00000 -0.02864 -0.02887 2.98930 D55 0.02563 -0.00011 0.00000 -0.01045 -0.01054 0.01509 D56 -0.01265 0.00023 0.00000 0.00258 0.00261 -0.01004 D57 -2.66091 -0.00142 0.00000 -0.02091 -0.02101 -2.68192 D58 3.12149 0.00048 0.00000 0.00079 0.00084 3.12233 D59 0.47323 -0.00118 0.00000 -0.02270 -0.02278 0.45045 D60 0.00082 -0.00018 0.00000 0.00529 0.00527 0.00609 D61 -3.13488 -0.00037 0.00000 0.00671 0.00667 -3.12821 D62 1.92156 -0.00043 0.00000 -0.01129 -0.01127 1.91029 D63 0.01865 -0.00021 0.00000 -0.00903 -0.00902 0.00963 D64 -2.63127 -0.00057 0.00000 0.00262 0.00275 -2.62852 D65 -1.75279 0.00156 0.00000 0.01895 0.01888 -1.73391 D66 2.62749 0.00178 0.00000 0.02120 0.02113 2.64861 D67 -0.02243 0.00142 0.00000 0.03285 0.03290 0.01047 D68 -1.96211 0.00041 0.00000 0.00319 0.00327 -1.95884 D69 1.20132 -0.00005 0.00000 -0.00747 -0.00740 1.19392 D70 -0.01889 0.00012 0.00000 0.01267 0.01264 -0.00625 D71 -3.13865 -0.00034 0.00000 0.00201 0.00197 -3.13668 D72 2.66199 0.00096 0.00000 0.01203 0.01209 2.67408 D73 -0.45777 0.00050 0.00000 0.00137 0.00142 -0.45635 D74 -1.34335 0.00072 0.00000 -0.01747 -0.01772 -1.36107 D75 -2.23144 0.00023 0.00000 -0.02562 -0.02560 -2.25704 D76 2.34975 0.00037 0.00000 -0.00853 -0.00870 2.34105 D77 1.46166 -0.00012 0.00000 -0.01669 -0.01657 1.44509 D78 0.01085 0.00004 0.00000 -0.01094 -0.01091 -0.00007 D79 3.13525 0.00038 0.00000 -0.00265 -0.00256 3.13268 Item Value Threshold Converged? Maximum Force 0.006887 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.116257 0.001800 NO RMS Displacement 0.031044 0.001200 NO Predicted change in Energy=-9.345174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535559 -1.107009 2.143325 2 6 0 0.742707 -0.552093 2.670610 3 6 0 0.752651 0.967256 2.762166 4 6 0 -0.551780 1.590981 2.387694 5 6 0 -1.745441 0.904394 2.597430 6 6 0 -1.740805 -0.485184 2.460590 7 1 0 1.577224 1.383874 2.124580 8 1 0 1.599958 -0.904094 2.034356 9 1 0 0.895543 -0.990301 3.697413 10 1 0 -0.524585 -2.170826 1.854919 11 1 0 -0.557491 2.691145 2.324798 12 1 0 -2.695452 1.449771 2.704935 13 1 0 -2.687128 -1.046839 2.444665 14 1 0 0.977694 1.279549 3.818724 15 6 0 -1.591136 -0.702207 -0.434205 16 6 0 -0.308429 -0.257849 0.177103 17 6 0 -0.368868 1.145546 0.287521 18 6 0 -1.696339 1.566406 -0.243961 19 8 0 -2.403619 0.424948 -0.669047 20 1 0 0.599886 -0.852594 0.053014 21 1 0 0.472840 1.841001 0.256697 22 8 0 -2.262880 2.637617 -0.388736 23 8 0 -2.057596 -1.780766 -0.764468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489942 0.000000 3 C 2.518933 1.522138 0.000000 4 C 2.709083 2.519624 1.493588 0.000000 5 C 2.390767 2.884023 2.504307 1.392916 0.000000 6 C 1.392817 2.493274 2.901353 2.393648 1.396307 7 H 3.266298 2.177737 1.122501 2.155175 3.390219 8 H 2.147902 1.124101 2.179355 3.313642 3.844395 9 H 2.115860 1.126813 2.174197 3.236221 3.431417 10 H 1.102273 2.211714 3.507419 3.799445 3.390987 11 H 3.802551 3.511225 2.208972 1.101976 2.162876 12 H 3.393769 3.978640 3.482170 2.171615 1.100688 13 H 2.173401 3.472692 3.998683 3.394267 2.171963 14 H 3.285203 2.174465 1.124494 2.117576 3.007950 15 C 2.814564 3.887060 4.300841 3.781810 3.434499 16 C 2.153762 2.721956 3.051119 2.892076 3.045290 17 C 2.923320 3.129967 2.722767 2.154669 2.699775 18 C 3.767452 4.351059 3.923434 2.869883 2.917906 19 O 3.707557 4.691193 4.693545 3.759336 3.366443 20 H 2.392355 2.638656 3.267215 3.570451 3.880929 21 H 3.642389 3.409796 2.668165 2.377710 3.358130 22 O 4.839132 5.344848 4.670302 3.425182 3.491274 23 O 3.350493 4.599032 5.280744 4.855130 4.313918 6 7 8 9 10 6 C 0.000000 7 H 3.823035 0.000000 8 H 3.393797 2.289860 0.000000 9 H 2.955538 2.928344 1.808145 0.000000 10 H 2.165045 4.138383 2.480019 2.608676 0.000000 11 H 3.392305 2.511185 4.202938 4.189084 4.884735 12 H 2.171429 4.312414 4.943774 4.453561 4.306265 13 H 1.100563 4.918894 4.309041 3.795801 2.507536 14 H 3.514121 1.800124 2.887816 2.274573 4.244816 15 C 2.906774 4.575764 4.039509 4.830822 2.921380 16 C 2.705123 3.169165 2.740249 3.791915 2.553678 17 C 3.043635 2.686793 3.335975 4.217575 3.671418 18 C 3.394936 4.044690 4.707406 5.365541 4.443558 19 O 3.326002 4.956914 5.010327 5.652731 4.079120 20 H 3.377905 3.201306 2.220025 3.658964 2.499807 21 H 3.894676 2.217570 3.459193 4.475877 4.432147 22 O 4.259472 4.757628 5.773786 6.311421 5.583617 23 O 3.489970 5.619027 4.688248 5.408719 3.059976 11 12 13 14 15 11 H 0.000000 12 H 2.501278 0.000000 13 H 4.303748 2.510154 0.000000 14 H 2.565388 3.842070 4.553135 0.000000 15 C 4.493924 3.962919 3.099656 5.349173 0.000000 16 C 3.656664 3.873471 3.379727 4.156815 1.488788 17 C 2.564167 3.368893 3.851513 3.781611 2.330025 18 C 3.026637 3.115737 3.878070 4.872181 2.279005 19 O 4.184130 3.538246 3.455682 5.683635 1.409169 20 H 4.365616 4.815892 4.069667 4.343885 2.249573 21 H 2.461985 4.023059 4.807518 3.641174 3.347424 22 O 3.205384 3.341991 4.667266 5.481641 3.407011 23 O 5.638428 4.783303 3.351641 6.291595 1.220634 16 17 18 19 20 16 C 0.000000 17 C 1.409029 0.000000 18 C 2.330557 1.490563 0.000000 19 O 2.360509 2.361037 1.408499 0.000000 20 H 1.092774 2.232944 3.348493 3.342833 0.000000 21 H 2.240957 1.092282 2.243078 3.337098 2.704270 22 O 3.538895 2.504173 1.220418 2.234789 4.535652 23 O 2.503081 3.538613 3.406611 2.234729 2.931210 21 22 23 21 H 0.000000 22 O 2.921531 0.000000 23 O 4.534653 4.439079 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 -1.297852 1.338496 0.328939 2 6 0 -2.409769 0.775317 -0.487392 3 6 0 -2.394353 -0.744644 -0.567298 4 6 0 -1.319461 -1.369629 0.260230 5 6 0 -0.873953 -0.744734 1.422661 6 6 0 -0.851655 0.651018 1.455093 7 1 0 -2.297317 -1.070867 -1.636957 8 1 0 -2.380984 1.214561 -1.521723 9 1 0 -3.373860 1.115823 -0.013799 10 1 0 -1.132658 2.425196 0.246479 11 1 0 -1.194021 -2.458035 0.141962 12 1 0 -0.400530 -1.327656 2.227389 13 1 0 -0.348516 1.181454 2.277726 14 1 0 -3.375391 -1.151311 -0.197607 15 6 0 1.451237 1.154116 -0.245765 16 6 0 0.260148 0.692853 -1.010640 17 6 0 0.291637 -0.715823 -1.012365 18 6 0 1.496566 -1.124417 -0.235849 19 8 0 2.169154 0.030226 0.209453 20 1 0 -0.179509 1.325186 -1.785888 21 1 0 -0.106097 -1.378087 -1.784565 22 8 0 1.999614 -2.193699 0.069107 23 8 0 1.915433 2.244525 0.046603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593011 0.8533377 0.6482068 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 468.3555568241 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.006771 -0.000498 0.006529 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513409708112E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.000606583 -0.000742931 -0.001910703 2 6 0.001114422 -0.000795968 -0.000233096 3 6 -0.002511523 0.000495337 -0.000533062 4 6 0.002285433 0.000717604 -0.000720407 5 6 -0.001471348 -0.001078565 0.000022476 6 6 -0.001592135 0.001426764 0.000576899 7 1 -0.000148191 0.000094692 0.000055829 8 1 -0.000220539 0.000481449 0.001343508 9 1 0.000744371 0.000609886 -0.000485335 10 1 0.000036889 -0.000247635 0.000016223 11 1 -0.000019322 0.000450802 -0.000508700 12 1 0.000026304 0.000012027 0.000036691 13 1 0.000058844 -0.000036170 0.000190130 14 1 0.000599597 -0.000620627 0.000898846 15 6 -0.000270502 0.000035529 -0.000248450 16 6 0.000180466 -0.001586067 -0.000303569 17 6 -0.001115753 0.001728816 0.002311043 18 6 0.000271745 -0.000408191 0.000541765 19 8 -0.000069559 -0.000110519 0.000263940 20 1 0.000291272 -0.000113842 -0.000530899 21 1 0.001197588 -0.000369458 -0.000730995 22 8 -0.000015658 0.000037561 -0.000093119 23 8 0.000021018 0.000019507 0.000040987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511523 RMS 0.000840104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001898028 RMS 0.000395086 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 19 20 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04588 -0.00171 0.00669 0.00917 0.01150 Eigenvalues --- 0.01198 0.01391 0.01808 0.02059 0.02235 Eigenvalues --- 0.02525 0.02653 0.02857 0.03087 0.03130 Eigenvalues --- 0.03796 0.03991 0.04448 0.05045 0.05487 Eigenvalues --- 0.06110 0.06777 0.07230 0.07663 0.07837 Eigenvalues --- 0.08595 0.09295 0.10450 0.10924 0.11278 Eigenvalues --- 0.11833 0.12673 0.14416 0.15992 0.17037 Eigenvalues --- 0.17608 0.18897 0.22721 0.24138 0.26199 Eigenvalues --- 0.29614 0.30249 0.30854 0.32935 0.34001 Eigenvalues --- 0.34515 0.35055 0.36037 0.36650 0.36826 Eigenvalues --- 0.37818 0.38856 0.41491 0.43035 0.47629 Eigenvalues --- 0.49389 0.52079 0.69223 0.76594 0.81127 Eigenvalues --- 1.18920 1.19981 1.43695 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D72 D38 1 -0.47958 0.23973 0.20297 -0.18228 -0.18013 D73 D76 D66 D77 R14 1 -0.17922 0.17609 -0.17580 0.16122 -0.15402 RFO step: Lambda0=1.932455777D-05 Lambda=-2.09102705D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06269496 RMS(Int)= 0.00322496 Iteration 2 RMS(Cart)= 0.00409705 RMS(Int)= 0.00111039 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00111034 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81558 0.00115 0.00000 0.00972 0.01015 2.82573 R2 2.63204 0.00190 0.00000 0.00551 0.00616 2.63821 R3 2.08299 0.00024 0.00000 -0.00130 -0.00130 2.08169 R4 2.87642 -0.00014 0.00000 0.00111 0.00049 2.87692 R5 2.12424 -0.00108 0.00000 -0.00564 -0.00564 2.11861 R6 2.12937 -0.00058 0.00000 -0.01206 -0.01206 2.11731 R7 2.82247 -0.00068 0.00000 -0.03435 -0.03663 2.78584 R8 2.12122 -0.00011 0.00000 -0.00085 -0.00085 2.12037 R9 2.12499 0.00079 0.00000 0.02139 0.02139 2.14638 R10 5.04210 -0.00011 0.00000 -0.04500 -0.04682 4.99528 R11 2.63223 0.00150 0.00000 0.00386 0.00379 2.63602 R12 2.08243 0.00024 0.00000 0.00356 0.00474 2.08717 R13 4.07173 -0.00098 0.00000 0.02914 0.02863 4.10036 R14 4.49322 -0.00013 0.00000 0.02578 0.02649 4.51971 R15 2.63864 -0.00052 0.00000 0.00813 0.00876 2.64740 R16 2.08000 -0.00001 0.00000 -0.00066 -0.00066 2.07934 R17 2.07976 -0.00003 0.00000 0.00018 0.00018 2.07994 R18 4.65248 0.00003 0.00000 -0.00635 -0.00461 4.64787 R19 2.81340 0.00016 0.00000 0.00199 0.00204 2.81544 R20 2.66294 -0.00004 0.00000 -0.00120 -0.00109 2.66185 R21 2.30666 -0.00004 0.00000 -0.00069 -0.00069 2.30598 R22 2.66268 0.00169 0.00000 0.00038 0.00031 2.66299 R23 2.06504 0.00036 0.00000 0.00282 0.00282 2.06786 R24 2.81676 -0.00045 0.00000 -0.00733 -0.00743 2.80933 R25 2.06411 0.00068 0.00000 0.00148 0.00204 2.06615 R26 2.66168 0.00015 0.00000 0.00235 0.00236 2.66403 R27 2.30626 0.00005 0.00000 0.00050 0.00050 2.30676 A1 2.08921 -0.00040 0.00000 -0.01153 -0.01167 2.07754 A2 2.03030 0.00012 0.00000 0.00145 0.00168 2.03198 A3 2.09335 0.00020 0.00000 0.00951 0.00961 2.10296 A4 1.98084 -0.00022 0.00000 -0.00117 -0.00393 1.97691 A5 1.91488 0.00040 0.00000 0.01974 0.02012 1.93500 A6 1.86922 0.00064 0.00000 0.02504 0.02613 1.89535 A7 1.91945 -0.00021 0.00000 0.00648 0.00728 1.92673 A8 1.90973 -0.00034 0.00000 -0.03866 -0.03808 1.87165 A9 1.86561 -0.00026 0.00000 -0.01226 -0.01306 1.85255 A10 1.97801 0.00053 0.00000 0.01521 0.01472 1.99273 A11 1.91889 -0.00042 0.00000 -0.00296 0.00004 1.91893 A12 1.91244 -0.00041 0.00000 -0.03637 -0.03650 1.87593 A13 1.84388 -0.00004 0.00000 -0.09680 -0.09815 1.74573 A14 1.92213 -0.00008 0.00000 0.02272 0.01844 1.94057 A15 1.86960 0.00023 0.00000 -0.00063 0.00135 1.87096 A16 1.85834 0.00013 0.00000 0.00062 -0.00039 1.85796 A17 0.95467 -0.00004 0.00000 0.06455 0.06815 1.02282 A18 2.51894 0.00038 0.00000 0.13483 0.13654 2.65548 A19 2.09998 -0.00001 0.00000 -0.01886 -0.01971 2.08027 A20 2.02167 0.00016 0.00000 0.00979 0.00916 2.03083 A21 1.65480 0.00014 0.00000 0.01470 0.01344 1.66824 A22 2.09008 -0.00010 0.00000 0.02269 0.02377 2.11385 A23 1.68868 -0.00037 0.00000 0.00096 0.00292 1.69160 A24 2.16044 -0.00019 0.00000 0.00575 0.00518 2.16562 A25 1.72258 0.00015 0.00000 -0.05099 -0.05175 1.67083 A26 2.06342 -0.00006 0.00000 -0.00774 -0.00881 2.05461 A27 2.10611 0.00004 0.00000 0.00938 0.00990 2.11601 A28 2.10080 0.00001 0.00000 -0.00022 0.00036 2.10116 A29 2.05952 -0.00002 0.00000 0.01045 0.01013 2.06965 A30 2.10938 -0.00003 0.00000 -0.00647 -0.00635 2.10303 A31 2.10185 0.00005 0.00000 -0.00494 -0.00471 2.09713 A32 1.90334 -0.00002 0.00000 -0.00149 -0.00150 1.90184 A33 2.35191 -0.00002 0.00000 -0.00027 -0.00027 2.35164 A34 2.02790 0.00003 0.00000 0.00172 0.00172 2.02962 A35 1.86763 -0.00025 0.00000 -0.00046 -0.00068 1.86695 A36 2.10259 0.00012 0.00000 0.00223 0.00227 2.10486 A37 2.19768 0.00007 0.00000 0.00579 0.00584 2.20352 A38 1.86077 0.00037 0.00000 0.04212 0.04264 1.90341 A39 1.78603 -0.00047 0.00000 -0.03870 -0.03803 1.74800 A40 1.86657 -0.00015 0.00000 0.00145 0.00153 1.86810 A41 2.21291 -0.00018 0.00000 -0.05217 -0.05256 2.16035 A42 2.09030 0.00025 0.00000 0.04890 0.04959 2.13989 A43 1.90287 0.00014 0.00000 0.00055 0.00027 1.90314 A44 2.35118 -0.00004 0.00000 0.00207 0.00215 2.35333 A45 2.02909 -0.00011 0.00000 -0.00277 -0.00269 2.02640 A46 1.88431 0.00027 0.00000 0.00012 0.00004 1.88435 A47 0.88689 -0.00004 0.00000 0.00216 0.00176 0.88865 A48 1.41599 -0.00050 0.00000 0.03850 0.03704 1.45303 A49 1.44412 -0.00037 0.00000 -0.02775 -0.02980 1.41432 D1 -0.61376 -0.00015 0.00000 0.06864 0.06908 -0.54468 D2 -2.76867 -0.00002 0.00000 0.04606 0.04685 -2.72182 D3 1.49573 -0.00027 0.00000 0.03674 0.03678 1.53251 D4 2.92188 0.00002 0.00000 0.06787 0.06780 2.98968 D5 0.76696 0.00015 0.00000 0.04529 0.04557 0.81253 D6 -1.25182 -0.00010 0.00000 0.03597 0.03550 -1.21632 D7 0.59502 0.00014 0.00000 0.01359 0.01275 0.60777 D8 -2.71472 0.00013 0.00000 0.00671 0.00618 -2.70854 D9 -2.95492 -0.00006 0.00000 0.01234 0.01203 -2.94289 D10 0.01853 -0.00007 0.00000 0.00545 0.00545 0.02398 D11 0.06448 0.00007 0.00000 -0.11283 -0.11432 -0.04984 D12 -2.09494 0.00011 0.00000 -0.15131 -0.14976 -2.24470 D13 2.15154 0.00043 0.00000 -0.12907 -0.12858 2.02296 D14 -1.09075 0.00001 0.00000 -0.10702 -0.10521 -1.19595 D15 2.21690 0.00028 0.00000 -0.08296 -0.08512 2.13178 D16 0.05747 0.00031 0.00000 -0.12144 -0.12056 -0.06309 D17 -1.97923 0.00063 0.00000 -0.09919 -0.09938 -2.07861 D18 1.06167 0.00022 0.00000 -0.07715 -0.07601 0.98566 D19 -2.02204 -0.00036 0.00000 -0.11683 -0.11858 -2.14062 D20 2.10172 -0.00033 0.00000 -0.15531 -0.15402 1.94770 D21 0.06501 -0.00001 0.00000 -0.13306 -0.13283 -0.06782 D22 3.10591 -0.00042 0.00000 -0.11102 -0.10946 2.99645 D23 0.51841 0.00015 0.00000 0.10199 0.10225 0.62066 D24 -3.02116 0.00023 0.00000 0.14365 0.14457 -2.87659 D25 -1.23946 0.00050 0.00000 0.09557 0.09478 -1.14467 D26 2.67606 -0.00007 0.00000 0.12648 0.12805 2.80411 D27 -0.86350 0.00001 0.00000 0.16814 0.17037 -0.69314 D28 0.91820 0.00029 0.00000 0.12007 0.12058 1.03878 D29 -1.59299 0.00018 0.00000 0.13857 0.13802 -1.45496 D30 1.15064 0.00026 0.00000 0.18022 0.18034 1.33098 D31 2.93234 0.00053 0.00000 0.13215 0.13055 3.06289 D32 2.42513 0.00068 0.00000 0.05839 0.05691 2.48204 D33 0.89210 0.00074 0.00000 0.12581 0.12540 1.01751 D34 -2.04930 0.00018 0.00000 0.12622 0.12153 -1.92777 D35 2.70086 0.00025 0.00000 0.19364 0.19003 2.89089 D36 -0.87960 -0.00011 0.00000 0.06127 0.06167 -0.81793 D37 -2.41263 -0.00005 0.00000 0.12868 0.13017 -2.28246 D38 -0.58841 -0.00008 0.00000 -0.02085 -0.01944 -0.60785 D39 2.72415 -0.00005 0.00000 -0.03012 -0.02929 2.69486 D40 2.96665 -0.00022 0.00000 -0.06071 -0.05988 2.90677 D41 -0.00397 -0.00020 0.00000 -0.06999 -0.06973 -0.07370 D42 1.15032 -0.00015 0.00000 -0.00705 -0.00631 1.14402 D43 -1.82030 -0.00012 0.00000 -0.01633 -0.01615 -1.83646 D44 1.22589 -0.00006 0.00000 -0.06099 -0.06132 1.16457 D45 -1.74473 -0.00004 0.00000 -0.07027 -0.07117 -1.81590 D46 1.07086 -0.00022 0.00000 0.03413 0.03483 1.10569 D47 3.02777 -0.00045 0.00000 0.03487 0.03497 3.06274 D48 -1.04694 -0.00017 0.00000 0.05044 0.05186 -0.99508 D49 0.90998 -0.00040 0.00000 0.05118 0.05200 0.96198 D50 3.11432 0.00000 0.00000 0.03852 0.03808 -3.13079 D51 -1.21195 -0.00023 0.00000 0.03926 0.03821 -1.17374 D52 0.01813 -0.00016 0.00000 -0.03850 -0.03872 -0.02058 D53 -2.95607 -0.00014 0.00000 -0.03149 -0.03200 -2.98807 D54 2.98930 -0.00019 0.00000 -0.02827 -0.02798 2.96132 D55 0.01509 -0.00016 0.00000 -0.02126 -0.02126 -0.00616 D56 -0.01004 -0.00005 0.00000 0.00704 0.00704 -0.00300 D57 -2.68192 0.00005 0.00000 -0.00875 -0.00875 -2.69067 D58 3.12233 0.00001 0.00000 0.00151 0.00152 3.12385 D59 0.45045 0.00011 0.00000 -0.01427 -0.01427 0.43618 D60 0.00609 0.00014 0.00000 0.01261 0.01261 0.01870 D61 -3.12821 0.00009 0.00000 0.01699 0.01700 -3.11121 D62 1.91029 -0.00048 0.00000 -0.04772 -0.04691 1.86338 D63 0.00963 -0.00005 0.00000 -0.02259 -0.02267 -0.01304 D64 -2.62852 0.00006 0.00000 -0.03670 -0.03754 -2.66606 D65 -1.73391 -0.00058 0.00000 -0.03220 -0.03137 -1.76528 D66 2.64861 -0.00014 0.00000 -0.00708 -0.00713 2.64148 D67 0.01047 -0.00003 0.00000 -0.02119 -0.02200 -0.01153 D68 -1.95884 -0.00003 0.00000 0.00025 -0.00040 -1.95923 D69 1.19392 -0.00003 0.00000 0.01790 0.01731 1.21122 D70 -0.00625 0.00013 0.00000 0.03120 0.03129 0.02504 D71 -3.13668 0.00013 0.00000 0.04886 0.04899 -3.08769 D72 2.67408 -0.00011 0.00000 0.01064 0.01103 2.68511 D73 -0.45635 -0.00010 0.00000 0.02830 0.02873 -0.42762 D74 -1.36107 -0.00067 0.00000 -0.06954 -0.07091 -1.43198 D75 -2.25704 -0.00068 0.00000 -0.07298 -0.07183 -2.32887 D76 2.34105 -0.00043 0.00000 -0.06834 -0.06960 2.27146 D77 1.44509 -0.00044 0.00000 -0.07178 -0.07052 1.37457 D78 -0.00007 -0.00016 0.00000 -0.02674 -0.02681 -0.02688 D79 3.13268 -0.00017 0.00000 -0.04070 -0.04076 3.09192 Item Value Threshold Converged? Maximum Force 0.001898 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.278425 0.001800 NO RMS Displacement 0.063021 0.001200 NO Predicted change in Energy=-1.223843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514656 -1.107831 2.143068 2 6 0 0.767368 -0.519034 2.638739 3 6 0 0.711356 0.993652 2.801041 4 6 0 -0.564761 1.599272 2.379111 5 6 0 -1.753436 0.902678 2.597324 6 6 0 -1.720145 -0.493539 2.487273 7 1 0 1.579798 1.467820 2.271916 8 1 0 1.623061 -0.809321 1.975091 9 1 0 0.993701 -0.952955 3.646635 10 1 0 -0.489668 -2.173609 1.865615 11 1 0 -0.563373 2.694050 2.233003 12 1 0 -2.713711 1.430298 2.698507 13 1 0 -2.656172 -1.072240 2.507284 14 1 0 0.843188 1.223444 3.905525 15 6 0 -1.646092 -0.695330 -0.449908 16 6 0 -0.334815 -0.302063 0.137970 17 6 0 -0.350980 1.100025 0.278359 18 6 0 -1.661709 1.574365 -0.238427 19 8 0 -2.424292 0.461858 -0.648524 20 1 0 0.551089 -0.927609 -0.007932 21 1 0 0.547686 1.722658 0.265440 22 8 0 -2.179009 2.668427 -0.398103 23 8 0 -2.153033 -1.752291 -0.788881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495312 0.000000 3 C 2.520370 1.522399 0.000000 4 C 2.717837 2.515789 1.474203 0.000000 5 C 2.404802 2.894379 2.474868 1.394922 0.000000 6 C 1.396078 2.492250 2.867470 2.393005 1.400944 7 H 3.322246 2.177658 1.122052 2.151256 3.396428 8 H 2.164985 1.121118 2.182684 3.278890 3.836515 9 H 2.135379 1.120433 2.141034 3.247967 3.477239 10 H 1.101584 2.217087 3.514117 3.808405 3.405297 11 H 3.803257 3.501343 2.199762 1.104485 2.181282 12 H 3.403888 3.990160 3.454310 2.179118 1.100340 13 H 2.172559 3.470439 3.961622 3.395204 2.173326 14 H 3.222552 2.155627 1.135813 2.110334 2.925190 15 C 2.858990 3.923723 4.356476 3.799713 3.442495 16 C 2.168415 2.741483 3.140907 2.947994 3.084203 17 C 2.894573 3.073019 2.739305 2.169817 2.717246 18 C 3.765823 4.308227 3.899619 2.838207 2.915657 19 O 3.728755 4.685610 4.691971 3.730703 3.343636 20 H 2.407300 2.686741 3.406943 3.650784 3.930413 21 H 3.558894 3.272001 2.643390 2.391729 3.377160 22 O 4.846415 5.297495 4.625321 3.385528 3.503079 23 O 3.419932 4.668859 5.350931 4.877680 4.321449 6 7 8 9 10 6 C 0.000000 7 H 3.844858 0.000000 8 H 3.396922 2.296813 0.000000 9 H 2.986661 2.844911 1.791866 0.000000 10 H 2.173285 4.208061 2.517318 2.619621 0.000000 11 H 3.400515 2.469481 4.137707 4.209927 4.882060 12 H 2.175533 4.314813 4.934250 4.508187 4.316042 13 H 1.100656 4.944770 4.320208 3.825432 2.513661 14 H 3.395607 1.808589 2.909796 2.196905 4.180635 15 C 2.945035 4.742774 4.071974 4.880220 2.980650 16 C 2.734050 3.369267 2.732326 3.807801 2.551749 17 C 3.048501 2.799543 3.228210 4.167515 3.640782 18 C 3.421853 4.101285 4.622914 5.341560 4.455107 19 O 3.352883 5.057042 4.988018 5.668577 4.124240 20 H 3.401907 3.463240 2.257321 3.681360 2.479087 21 H 3.871838 2.270714 3.238867 4.334780 4.337921 22 O 4.305111 4.764356 5.672964 6.288116 5.605676 23 O 3.536246 5.802726 4.773639 5.496789 3.160798 11 12 13 14 15 11 H 0.000000 12 H 2.537266 0.000000 13 H 4.317405 2.510493 0.000000 14 H 2.634089 3.761810 4.412570 0.000000 15 C 4.456253 3.945963 3.147587 5.371034 0.000000 16 C 3.663073 3.900843 3.405220 4.231943 1.489868 17 C 2.531138 3.398337 3.873081 3.820681 2.330448 18 C 2.927116 3.122987 3.941117 4.854894 2.279579 19 O 4.092543 3.496321 3.516582 5.656484 1.408590 20 H 4.402299 4.852160 4.078450 4.475210 2.253198 21 H 2.459545 4.079461 4.806457 3.686022 3.342312 22 O 3.087662 3.377553 4.760415 5.453702 3.406104 23 O 5.606136 4.754483 3.402987 6.314254 1.220270 16 17 18 19 20 16 C 0.000000 17 C 1.409192 0.000000 18 C 2.328799 1.486633 0.000000 19 O 2.359675 2.359024 1.409746 0.000000 20 H 1.094267 2.237630 3.348056 3.345724 0.000000 21 H 2.212364 1.093361 2.270969 3.355235 2.664330 22 O 3.537264 2.501835 1.220683 2.234239 4.531792 23 O 2.503624 3.538659 3.407497 2.235114 2.932961 21 22 23 21 H 0.000000 22 O 2.961357 0.000000 23 O 4.525566 4.438032 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 -1.288039 1.376886 0.282933 2 6 0 -2.383151 0.789837 -0.548969 3 6 0 -2.420192 -0.731550 -0.507631 4 6 0 -1.336767 -1.340513 0.285230 5 6 0 -0.892067 -0.694429 1.438758 6 6 0 -0.880781 0.706469 1.437799 7 1 0 -2.439000 -1.142493 -1.551553 8 1 0 -2.316856 1.150364 -1.608465 9 1 0 -3.366187 1.156697 -0.156001 10 1 0 -1.118221 2.460052 0.176160 11 1 0 -1.167435 -2.421589 0.135269 12 1 0 -0.421996 -1.254279 2.261163 13 1 0 -0.405606 1.256158 2.264535 14 1 0 -3.401938 -1.035968 -0.024334 15 6 0 1.513380 1.119655 -0.226682 16 6 0 0.316704 0.721779 -1.020009 17 6 0 0.270966 -0.686667 -1.016994 18 6 0 1.446638 -1.158912 -0.239268 19 8 0 2.160162 -0.041448 0.239837 20 1 0 -0.079381 1.380407 -1.798948 21 1 0 -0.187509 -1.281699 -1.811461 22 8 0 1.913982 -2.252646 0.035330 23 8 0 2.028854 2.183721 0.075162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579133 0.8476855 0.6452947 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 467.8275016852 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.003483 0.002224 0.013025 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) = -0.503969713423E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001168045 0.003491541 0.003670080 2 6 -0.002765873 -0.000056288 -0.003320908 3 6 0.011780223 -0.002708447 0.008088867 4 6 -0.010343724 0.004268871 -0.004772508 5 6 0.002010163 -0.002941043 -0.001135991 6 6 0.001335978 0.000674274 -0.001879714 7 1 -0.000579731 0.000409610 -0.000515844 8 1 -0.000806591 -0.000133935 -0.001556900 9 1 -0.000631093 -0.004621577 0.002399307 10 1 -0.000344226 0.000152251 0.000366945 11 1 -0.001927310 -0.001073346 0.002001344 12 1 0.000383497 -0.000027388 -0.000554668 13 1 -0.000045214 0.000210571 -0.000238742 14 1 0.000063442 0.001224149 -0.004445462 15 6 0.000792965 0.000059972 0.000929031 16 6 -0.001502796 0.000436225 0.002866498 17 6 0.004190129 -0.003832221 -0.001709855 18 6 0.000303610 0.001297532 -0.001134010 19 8 0.000339954 0.000248285 0.000003802 20 1 -0.000985460 0.000514722 0.000581276 21 1 -0.001983681 0.002812862 -0.000609859 22 8 -0.000169712 -0.000145139 0.000914188 23 8 -0.000282597 -0.000261479 0.000053124 ------------------------------------------------------------------- Cartesian Forces: Max 0.011780223 RMS 0.002830313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008036752 RMS 0.001362278 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 21 24 25 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 --- -0.04668 0.00075 0.00166 0.00974 0.01198 Eigenvalues --- 0.01241 0.01518 0.01789 0.02042 0.02245 Eigenvalues --- 0.02549 0.02636 0.02878 0.03067 0.03112 Eigenvalues --- 0.03809 0.04027 0.04509 0.05322 0.05491 Eigenvalues --- 0.06133 0.06831 0.07348 0.07697 0.07817 Eigenvalues --- 0.08572 0.09355 0.10431 0.10962 0.11264 Eigenvalues --- 0.11825 0.12697 0.14430 0.15932 0.17201 Eigenvalues --- 0.17699 0.18854 0.22855 0.24126 0.26232 Eigenvalues --- 0.29574 0.30321 0.30799 0.32938 0.34021 Eigenvalues --- 0.34479 0.35107 0.36003 0.36649 0.36836 Eigenvalues --- 0.37788 0.38842 0.41498 0.43016 0.47570 Eigenvalues --- 0.49343 0.52074 0.68942 0.76623 0.81129 Eigenvalues --- 1.18933 1.19991 1.43982 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D72 D38 1 -0.46767 0.23388 0.20449 -0.19272 -0.19038 D76 D73 D7 D29 R18 1 0.17772 -0.17768 0.17290 0.16918 -0.16042 RFO step: Lambda0=4.637399896D-07 Lambda=-2.02567517D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02326927 RMS(Int)= 0.00058891 Iteration 2 RMS(Cart)= 0.00056322 RMS(Int)= 0.00024263 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00024263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82573 -0.00306 0.00000 -0.01159 -0.01149 2.81424 R2 2.63821 -0.00231 0.00000 -0.00593 -0.00578 2.63243 R3 2.08169 -0.00025 0.00000 0.00235 0.00235 2.08404 R4 2.87692 0.00270 0.00000 0.00502 0.00495 2.88187 R5 2.11861 0.00034 0.00000 -0.00087 -0.00087 2.11774 R6 2.11731 0.00382 0.00000 0.01550 0.01550 2.13281 R7 2.78584 0.00804 0.00000 0.04104 0.04099 2.82683 R8 2.12037 -0.00003 0.00000 -0.00389 -0.00389 2.11648 R9 2.14638 -0.00407 0.00000 -0.02288 -0.02288 2.12350 R10 4.99528 0.00096 0.00000 0.05233 0.05263 5.04791 R11 2.63602 -0.00206 0.00000 -0.00320 -0.00330 2.63272 R12 2.08717 -0.00078 0.00000 -0.00577 -0.00546 2.08172 R13 4.10036 -0.00305 0.00000 -0.00353 -0.00385 4.09651 R14 4.51971 -0.00021 0.00000 -0.01245 -0.01282 4.50689 R15 2.64740 -0.00243 0.00000 -0.00820 -0.00813 2.63927 R16 2.07934 -0.00040 0.00000 0.00029 0.00029 2.07963 R17 2.07994 -0.00008 0.00000 -0.00022 -0.00022 2.07972 R18 4.64787 0.00109 0.00000 -0.03416 -0.03408 4.61379 R19 2.81544 -0.00069 0.00000 -0.00064 -0.00065 2.81479 R20 2.66185 0.00028 0.00000 0.00072 0.00071 2.66256 R21 2.30598 0.00033 0.00000 0.00048 0.00048 2.30646 R22 2.66299 -0.00143 0.00000 -0.00355 -0.00355 2.65944 R23 2.06786 -0.00117 0.00000 -0.00275 -0.00275 2.06511 R24 2.80933 -0.00013 0.00000 0.00465 0.00466 2.81399 R25 2.06615 -0.00020 0.00000 -0.00189 -0.00181 2.06435 R26 2.66403 -0.00029 0.00000 -0.00151 -0.00151 2.66253 R27 2.30676 -0.00018 0.00000 -0.00019 -0.00019 2.30657 A1 2.07754 0.00338 0.00000 0.01660 0.01662 2.09416 A2 2.03198 -0.00161 0.00000 -0.00304 -0.00303 2.02894 A3 2.10296 -0.00144 0.00000 -0.01017 -0.01024 2.09271 A4 1.97691 -0.00094 0.00000 0.00492 0.00468 1.98159 A5 1.93500 -0.00053 0.00000 -0.00976 -0.00972 1.92528 A6 1.89535 -0.00158 0.00000 -0.02261 -0.02277 1.87258 A7 1.92673 0.00073 0.00000 -0.00405 -0.00402 1.92271 A8 1.87165 0.00264 0.00000 0.03573 0.03589 1.90754 A9 1.85255 -0.00021 0.00000 -0.00362 -0.00391 1.84864 A10 1.99273 -0.00246 0.00000 -0.01421 -0.01391 1.97882 A11 1.91893 0.00149 0.00000 0.01024 0.01010 1.92903 A12 1.87593 0.00184 0.00000 0.01638 0.01653 1.89246 A13 1.74573 -0.00122 0.00000 0.02788 0.02736 1.77309 A14 1.94057 -0.00038 0.00000 -0.01049 -0.01071 1.92986 A15 1.87096 0.00025 0.00000 -0.00236 -0.00296 1.86799 A16 1.85796 -0.00058 0.00000 0.00221 0.00246 1.86041 A17 1.02282 0.00047 0.00000 -0.01199 -0.01140 1.01142 A18 2.65548 -0.00041 0.00000 -0.04166 -0.04152 2.61397 A19 2.08027 0.00049 0.00000 0.00259 0.00250 2.08277 A20 2.03083 -0.00016 0.00000 0.00389 0.00388 2.03471 A21 1.66824 -0.00159 0.00000 -0.00455 -0.00480 1.66344 A22 2.11385 -0.00004 0.00000 -0.00822 -0.00811 2.10574 A23 1.69160 -0.00062 0.00000 -0.00039 -0.00002 1.69158 A24 2.16562 -0.00065 0.00000 -0.00071 -0.00116 2.16446 A25 1.67083 0.00139 0.00000 0.00979 0.00963 1.68046 A26 2.05461 0.00014 0.00000 0.00835 0.00817 2.06278 A27 2.11601 -0.00033 0.00000 -0.00808 -0.00799 2.10802 A28 2.10116 0.00011 0.00000 -0.00054 -0.00044 2.10073 A29 2.06965 0.00007 0.00000 -0.00613 -0.00605 2.06359 A30 2.10303 0.00016 0.00000 0.00354 0.00350 2.10653 A31 2.09713 -0.00033 0.00000 0.00345 0.00342 2.10055 A32 1.90184 -0.00007 0.00000 0.00104 0.00103 1.90287 A33 2.35164 0.00014 0.00000 -0.00020 -0.00019 2.35145 A34 2.02962 -0.00007 0.00000 -0.00083 -0.00082 2.02880 A35 1.86695 -0.00002 0.00000 0.00035 0.00036 1.86731 A36 2.10486 0.00008 0.00000 -0.00094 -0.00087 2.10399 A37 2.20352 0.00003 0.00000 -0.00070 -0.00075 2.20278 A38 1.90341 -0.00200 0.00000 -0.02135 -0.02107 1.88234 A39 1.74800 -0.00094 0.00000 0.00647 0.00649 1.75449 A40 1.86810 0.00066 0.00000 -0.00004 -0.00010 1.86800 A41 2.16035 0.00178 0.00000 0.04771 0.04778 2.20813 A42 2.13989 -0.00189 0.00000 -0.03993 -0.03986 2.10003 A43 1.90314 -0.00058 0.00000 -0.00035 -0.00035 1.90279 A44 2.35333 0.00013 0.00000 -0.00192 -0.00195 2.35138 A45 2.02640 0.00046 0.00000 0.00255 0.00252 2.02892 A46 1.88435 0.00003 0.00000 -0.00074 -0.00074 1.88360 A47 0.88865 0.00126 0.00000 0.00536 0.00522 0.89387 A48 1.45303 -0.00098 0.00000 -0.01779 -0.01835 1.43468 A49 1.41432 -0.00081 0.00000 0.02151 0.02130 1.43562 D1 -0.54468 0.00056 0.00000 -0.00028 -0.00028 -0.54495 D2 -2.72182 0.00072 0.00000 0.00904 0.00913 -2.71269 D3 1.53251 0.00221 0.00000 0.03227 0.03206 1.56458 D4 2.98968 0.00004 0.00000 -0.00678 -0.00680 2.98288 D5 0.81253 0.00020 0.00000 0.00254 0.00261 0.81514 D6 -1.21632 0.00169 0.00000 0.02577 0.02554 -1.19078 D7 0.60777 0.00066 0.00000 -0.01329 -0.01339 0.59438 D8 -2.70854 -0.00001 0.00000 -0.00739 -0.00740 -2.71594 D9 -2.94289 0.00122 0.00000 -0.00455 -0.00467 -2.94757 D10 0.02398 0.00056 0.00000 0.00135 0.00131 0.02529 D11 -0.04984 -0.00046 0.00000 0.01280 0.01280 -0.03704 D12 -2.24470 0.00072 0.00000 0.02946 0.02961 -2.21509 D13 2.02296 -0.00039 0.00000 0.01246 0.01183 2.03479 D14 -1.19595 0.00083 0.00000 0.02550 0.02617 -1.16979 D15 2.13178 -0.00130 0.00000 0.00041 0.00032 2.13209 D16 -0.06309 -0.00011 0.00000 0.01707 0.01713 -0.04596 D17 -2.07861 -0.00122 0.00000 0.00006 -0.00065 -2.07926 D18 0.98566 0.00000 0.00000 0.01310 0.01368 0.99934 D19 -2.14062 0.00030 0.00000 0.01392 0.01384 -2.12678 D20 1.94770 0.00149 0.00000 0.03058 0.03065 1.97835 D21 -0.06782 0.00038 0.00000 0.01357 0.01287 -0.05495 D22 2.99645 0.00159 0.00000 0.02661 0.02720 3.02365 D23 0.62066 -0.00062 0.00000 -0.02019 -0.02023 0.60043 D24 -2.87659 0.00021 0.00000 -0.02700 -0.02698 -2.90357 D25 -1.14467 0.00093 0.00000 -0.01759 -0.01789 -1.16257 D26 2.80411 -0.00086 0.00000 -0.02619 -0.02607 2.77804 D27 -0.69314 -0.00002 0.00000 -0.03300 -0.03283 -0.72596 D28 1.03878 0.00070 0.00000 -0.02359 -0.02374 1.01504 D29 -1.45496 -0.00161 0.00000 -0.03050 -0.03048 -1.48544 D30 1.33098 -0.00077 0.00000 -0.03732 -0.03724 1.29374 D31 3.06289 -0.00005 0.00000 -0.02791 -0.02815 3.03474 D32 2.48204 -0.00302 0.00000 -0.02996 -0.02990 2.45214 D33 1.01751 -0.00272 0.00000 -0.07182 -0.07168 0.94582 D34 -1.92777 -0.00056 0.00000 -0.03418 -0.03420 -1.96197 D35 2.89089 -0.00026 0.00000 -0.07604 -0.07599 2.81490 D36 -0.81793 -0.00029 0.00000 0.01034 0.00958 -0.80834 D37 -2.28246 0.00000 0.00000 -0.03152 -0.03220 -2.31466 D38 -0.60785 0.00072 0.00000 0.00339 0.00356 -0.60430 D39 2.69486 0.00128 0.00000 0.00526 0.00537 2.70024 D40 2.90677 -0.00014 0.00000 0.00787 0.00797 2.91474 D41 -0.07370 0.00042 0.00000 0.00974 0.00979 -0.06391 D42 1.14402 -0.00139 0.00000 -0.00157 -0.00150 1.14251 D43 -1.83646 -0.00083 0.00000 0.00030 0.00031 -1.83614 D44 1.16457 -0.00070 0.00000 0.02995 0.02990 1.19448 D45 -1.81590 -0.00014 0.00000 0.03182 0.03172 -1.78418 D46 1.10569 0.00086 0.00000 -0.01010 -0.00999 1.09570 D47 3.06274 0.00052 0.00000 -0.01438 -0.01427 3.04847 D48 -0.99508 0.00079 0.00000 -0.01178 -0.01160 -1.00668 D49 0.96198 0.00045 0.00000 -0.01607 -0.01589 0.94609 D50 -3.13079 0.00067 0.00000 -0.00529 -0.00529 -3.13608 D51 -1.17374 0.00032 0.00000 -0.00958 -0.00957 -1.18331 D52 -0.02058 0.00020 0.00000 0.01596 0.01599 -0.00460 D53 -2.98807 0.00081 0.00000 0.01006 0.01001 -2.97806 D54 2.96132 -0.00039 0.00000 0.01337 0.01344 2.97476 D55 -0.00616 0.00022 0.00000 0.00747 0.00747 0.00130 D56 -0.00300 -0.00025 0.00000 -0.00623 -0.00629 -0.00929 D57 -2.69067 -0.00041 0.00000 -0.00356 -0.00368 -2.69435 D58 3.12385 0.00005 0.00000 -0.00486 -0.00484 3.11901 D59 0.43618 -0.00012 0.00000 -0.00219 -0.00223 0.43395 D60 0.01870 -0.00023 0.00000 -0.00084 -0.00078 0.01792 D61 -3.11121 -0.00047 0.00000 -0.00192 -0.00194 -3.11315 D62 1.86338 -0.00102 0.00000 0.00855 0.00875 1.87213 D63 -0.01304 0.00060 0.00000 0.01037 0.01039 -0.00265 D64 -2.66606 0.00012 0.00000 0.00944 0.00877 -2.65729 D65 -1.76528 -0.00083 0.00000 0.00563 0.00593 -1.75934 D66 2.64148 0.00079 0.00000 0.00745 0.00757 2.64906 D67 -0.01153 0.00031 0.00000 0.00653 0.00595 -0.00558 D68 -1.95923 0.00159 0.00000 0.00949 0.00920 -1.95003 D69 1.21122 0.00083 0.00000 -0.00355 -0.00371 1.20751 D70 0.02504 -0.00078 0.00000 -0.01127 -0.01126 0.01378 D71 -3.08769 -0.00154 0.00000 -0.02431 -0.02418 -3.11187 D72 2.68511 0.00095 0.00000 0.01966 0.01947 2.70458 D73 -0.42762 0.00019 0.00000 0.00662 0.00656 -0.42106 D74 -1.43198 0.00312 0.00000 0.03940 0.03888 -1.39310 D75 -2.32887 0.00172 0.00000 0.03261 0.03301 -2.29586 D76 2.27146 0.00167 0.00000 0.02224 0.02193 2.29339 D77 1.37457 0.00026 0.00000 0.01545 0.01606 1.39063 D78 -0.02688 0.00063 0.00000 0.00736 0.00731 -0.01957 D79 3.09192 0.00123 0.00000 0.01758 0.01746 3.10939 Item Value Threshold Converged? Maximum Force 0.008037 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.120354 0.001800 NO RMS Displacement 0.023173 0.001200 NO Predicted change in Energy=-1.066362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524688 -1.101507 2.146491 2 6 0 0.760030 -0.531376 2.638695 3 6 0 0.732207 0.985116 2.797327 4 6 0 -0.564638 1.602021 2.378619 5 6 0 -1.752125 0.905283 2.591627 6 6 0 -1.730580 -0.486305 2.474908 7 1 0 1.587055 1.453406 2.245673 8 1 0 1.603191 -0.833925 1.965330 9 1 0 0.976748 -1.007053 3.638987 10 1 0 -0.509797 -2.168386 1.867607 11 1 0 -0.570904 2.695916 2.248732 12 1 0 -2.708445 1.440220 2.693512 13 1 0 -2.669949 -1.059638 2.482606 14 1 0 0.878089 1.231378 3.883969 15 6 0 -1.624083 -0.701379 -0.430090 16 6 0 -0.320749 -0.287317 0.160289 17 6 0 -0.349267 1.114834 0.277301 18 6 0 -1.668134 1.569187 -0.243818 19 8 0 -2.415094 0.444373 -0.646282 20 1 0 0.570286 -0.906159 0.028662 21 1 0 0.512168 1.786347 0.258601 22 8 0 -2.202008 2.655694 -0.399731 23 8 0 -2.117921 -1.768007 -0.758890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489232 0.000000 3 C 2.521382 1.525020 0.000000 4 C 2.713769 2.524632 1.495893 0.000000 5 C 2.394150 2.894327 2.494112 1.393177 0.000000 6 C 1.393021 2.496396 2.886928 2.393699 1.396640 7 H 3.316154 2.185817 1.119992 2.160913 3.401507 8 H 2.152274 1.120658 2.181682 3.286962 3.830827 9 H 2.119145 1.128637 2.176448 3.282021 3.492956 10 H 1.102828 2.210620 3.514474 3.805274 3.393379 11 H 3.799080 3.512672 2.219435 1.101597 2.172378 12 H 3.395350 3.990051 3.472172 2.172842 1.100493 13 H 2.171836 3.473929 3.981800 3.395228 2.171451 14 H 3.229391 2.161469 1.123707 2.117762 2.948646 15 C 2.829760 3.889773 4.337348 3.783771 3.424695 16 C 2.156268 2.714800 3.111554 2.924050 3.063093 17 C 2.904619 3.084919 2.745349 2.167781 2.714411 18 C 3.762134 4.314768 3.918079 2.845340 2.913344 19 O 3.709846 4.671677 4.696419 3.730196 3.337068 20 H 2.392139 2.643622 3.356880 3.619574 3.904319 21 H 3.602624 3.331384 2.671239 2.384946 3.368428 22 O 4.838720 5.306893 4.649906 3.392703 3.494932 23 O 3.379918 4.621194 5.324433 4.859396 4.301888 6 7 8 9 10 6 C 0.000000 7 H 3.849900 0.000000 8 H 3.390359 2.304503 0.000000 9 H 2.992638 2.892690 1.795420 0.000000 10 H 2.165300 4.202035 2.501011 2.587721 0.000000 11 H 3.394486 2.490106 4.155331 4.247354 4.879592 12 H 2.171521 4.318802 4.928710 4.523683 4.305602 13 H 1.100538 4.949102 4.310249 3.826014 2.504756 14 H 3.426521 1.798873 2.910743 2.253957 4.189313 15 C 2.914895 4.702575 4.021306 4.838920 2.945022 16 C 2.717477 3.319436 2.694160 3.781912 2.547369 17 C 3.049778 2.781809 3.234067 4.190663 3.651626 18 C 3.408874 4.099662 4.621347 5.358040 4.446269 19 O 3.328145 5.039717 4.959957 5.654623 4.095888 20 H 3.384432 3.393597 2.196086 3.634534 2.478208 21 H 3.886757 2.283569 3.311960 4.409754 4.390128 22 O 4.284618 4.775003 5.678951 6.311216 5.592508 23 O 3.500034 5.756018 4.705375 5.431146 3.105615 11 12 13 14 15 11 H 0.000000 12 H 2.518667 0.000000 13 H 4.308697 2.509034 0.000000 14 H 2.630295 3.784710 4.449848 0.000000 15 C 4.452739 3.939439 3.115443 5.348600 0.000000 16 C 3.650185 3.886219 3.392399 4.196361 1.489521 17 C 2.536826 3.392591 3.870047 3.811567 2.328988 18 C 2.947242 3.118780 3.917619 4.861687 2.278620 19 O 4.105069 3.497427 3.480939 5.655759 1.408966 20 H 4.382461 4.832907 4.067495 4.418959 2.251143 21 H 2.441512 4.052276 4.813698 3.685809 3.350618 22 O 3.110702 3.361846 4.725518 5.464957 3.406591 23 O 5.600505 4.749791 3.363601 6.287171 1.220524 16 17 18 19 20 16 C 0.000000 17 C 1.407314 0.000000 18 C 2.329240 1.489098 0.000000 19 O 2.360553 2.360120 1.408948 0.000000 20 H 1.092810 2.234236 3.348448 3.345441 0.000000 21 H 2.236850 1.092405 2.247954 3.344932 2.702931 22 O 3.537524 2.503053 1.220585 2.235204 4.533865 23 O 2.503429 3.537315 3.406533 2.235087 2.930781 21 22 23 21 H 0.000000 22 O 2.925049 0.000000 23 O 4.537188 4.439054 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 -1.292006 1.355560 0.299729 2 6 0 -2.383750 0.779419 -0.533319 3 6 0 -2.419505 -0.745130 -0.520766 4 6 0 -1.319054 -1.358040 0.286107 5 6 0 -0.873283 -0.709807 1.435900 6 6 0 -0.862200 0.686768 1.443622 7 1 0 -2.411610 -1.146737 -1.566248 8 1 0 -2.309245 1.155403 -1.586391 9 1 0 -3.359490 1.178656 -0.130377 10 1 0 -1.125421 2.441383 0.202428 11 1 0 -1.149755 -2.437854 0.148793 12 1 0 -0.398343 -1.274386 2.252458 13 1 0 -0.377295 1.234523 2.265823 14 1 0 -3.389271 -1.073942 -0.057997 15 6 0 1.478115 1.136211 -0.234931 16 6 0 0.286276 0.708189 -1.019145 17 6 0 0.279383 -0.699106 -1.021594 18 6 0 1.468434 -1.142376 -0.242438 19 8 0 2.157620 -0.007542 0.229057 20 1 0 -0.132174 1.357164 -1.792427 21 1 0 -0.147900 -1.345721 -1.791443 22 8 0 1.951962 -2.225635 0.044925 23 8 0 1.968675 2.213350 0.063067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570612 0.8531651 0.6484025 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 468.2521260231 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000177 -0.001706 -0.006369 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) = -0.512541983131E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000244171 -0.001230123 -0.000549064 2 6 0.000730353 0.000655724 0.001962800 3 6 -0.004747694 -0.000883120 -0.000594081 4 6 0.003560491 -0.002587836 -0.000776319 5 6 0.000114916 0.001313361 -0.000028998 6 6 -0.000090594 -0.000350403 0.000132772 7 1 0.000057007 -0.000191374 -0.001255721 8 1 0.000684320 0.000152332 -0.001021948 9 1 -0.000401754 0.001341202 -0.000745141 10 1 -0.000017503 0.000040802 0.000329645 11 1 -0.000382179 0.000164500 0.001831055 12 1 -0.000112239 0.000042269 -0.000482111 13 1 -0.000094505 0.000041824 -0.000092885 14 1 0.000585660 0.001179054 0.001521729 15 6 -0.000087189 -0.000081170 -0.000127290 16 6 -0.000520061 -0.000154251 0.000311662 17 6 0.000196307 0.000980738 0.000180496 18 6 -0.000102569 0.000043206 0.000188006 19 8 0.000198250 -0.000053601 -0.000242377 20 1 0.000097761 -0.000086498 -0.000519640 21 1 0.000737984 -0.000269692 -0.000478902 22 8 -0.000100887 -0.000099728 0.000254753 23 8 -0.000061701 0.000032786 0.000201559 ------------------------------------------------------------------- Cartesian Forces: Max 0.004747694 RMS 0.000997934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002969688 RMS 0.000451310 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 20 25 27 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 --- -0.04562 -0.00177 0.00585 0.01049 0.01161 Eigenvalues --- 0.01225 0.01459 0.01770 0.02032 0.02211 Eigenvalues --- 0.02523 0.02624 0.02882 0.03084 0.03174 Eigenvalues --- 0.03881 0.03942 0.04510 0.05375 0.05481 Eigenvalues --- 0.06168 0.06940 0.07481 0.07687 0.07878 Eigenvalues --- 0.08624 0.09389 0.10483 0.10987 0.11277 Eigenvalues --- 0.11878 0.12709 0.14469 0.16051 0.17323 Eigenvalues --- 0.17911 0.19027 0.23112 0.24439 0.26422 Eigenvalues --- 0.29603 0.30548 0.30864 0.32972 0.34058 Eigenvalues --- 0.34537 0.35122 0.36014 0.36659 0.36840 Eigenvalues --- 0.37832 0.38851 0.41508 0.43217 0.47578 Eigenvalues --- 0.49383 0.52095 0.69067 0.76672 0.81165 Eigenvalues --- 1.18939 1.19994 1.44196 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D72 D38 1 -0.47113 0.24025 0.19562 -0.19061 -0.18588 D73 D76 D7 D29 D66 1 -0.17922 0.17527 0.17507 0.16093 -0.16066 RFO step: Lambda0=8.398309348D-07 Lambda=-1.91978883D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07301233 RMS(Int)= 0.00393531 Iteration 2 RMS(Cart)= 0.00496454 RMS(Int)= 0.00123936 Iteration 3 RMS(Cart)= 0.00001618 RMS(Int)= 0.00123927 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81424 0.00068 0.00000 0.00672 0.00685 2.82109 R2 2.63243 0.00024 0.00000 0.00319 0.00362 2.63605 R3 2.08404 -0.00012 0.00000 -0.00276 -0.00276 2.08128 R4 2.88187 -0.00133 0.00000 -0.01827 -0.01899 2.86288 R5 2.11774 0.00109 0.00000 0.01275 0.01275 2.13049 R6 2.13281 -0.00130 0.00000 -0.01870 -0.01870 2.11411 R7 2.82683 -0.00297 0.00000 -0.03455 -0.03530 2.79153 R8 2.11648 0.00058 0.00000 0.01102 0.01102 2.12750 R9 2.12350 0.00181 0.00000 0.02391 0.02391 2.14740 R10 5.04791 -0.00019 0.00000 0.12380 0.12139 5.16930 R11 2.63272 -0.00031 0.00000 0.00220 0.00243 2.63516 R12 2.08172 -0.00020 0.00000 0.00166 0.00275 2.08447 R13 4.09651 -0.00013 0.00000 -0.00038 -0.00124 4.09527 R14 4.50689 0.00001 0.00000 -0.00665 -0.00616 4.50074 R15 2.63927 0.00070 0.00000 0.00355 0.00425 2.64351 R16 2.07963 0.00007 0.00000 0.00000 0.00000 2.07963 R17 2.07972 0.00006 0.00000 0.00082 0.00082 2.08053 R18 4.61379 0.00024 0.00000 -0.05949 -0.05753 4.55626 R19 2.81479 0.00001 0.00000 -0.00141 -0.00137 2.81342 R20 2.66256 -0.00012 0.00000 -0.00052 -0.00041 2.66215 R21 2.30646 -0.00006 0.00000 0.00033 0.00033 2.30678 R22 2.65944 0.00035 0.00000 0.00367 0.00358 2.66302 R23 2.06511 0.00019 0.00000 0.00109 0.00109 2.06621 R24 2.81399 0.00004 0.00000 0.00403 0.00394 2.81793 R25 2.06435 0.00016 0.00000 0.00190 0.00324 2.06758 R26 2.66253 0.00003 0.00000 -0.00016 -0.00013 2.66239 R27 2.30657 -0.00008 0.00000 0.00012 0.00012 2.30669 A1 2.09416 -0.00081 0.00000 -0.01381 -0.01367 2.08049 A2 2.02894 0.00049 0.00000 0.00529 0.00501 2.03396 A3 2.09271 0.00032 0.00000 0.00184 0.00205 2.09476 A4 1.98159 0.00035 0.00000 -0.00497 -0.00714 1.97445 A5 1.92528 -0.00011 0.00000 0.00234 0.00247 1.92775 A6 1.87258 0.00035 0.00000 0.00756 0.00872 1.88130 A7 1.92271 -0.00025 0.00000 -0.00306 -0.00176 1.92094 A8 1.90754 -0.00079 0.00000 -0.01226 -0.01236 1.89518 A9 1.84864 0.00046 0.00000 0.01163 0.01128 1.85992 A10 1.97882 0.00057 0.00000 0.01882 0.01835 1.99717 A11 1.92903 -0.00044 0.00000 -0.02440 -0.02070 1.90833 A12 1.89246 0.00005 0.00000 0.02429 0.02307 1.91553 A13 1.77309 0.00023 0.00000 0.09593 0.09424 1.86732 A14 1.92986 -0.00016 0.00000 -0.03192 -0.03580 1.89407 A15 1.86799 -0.00018 0.00000 0.01080 0.01237 1.88036 A16 1.86041 0.00016 0.00000 0.00432 0.00316 1.86357 A17 1.01142 -0.00046 0.00000 -0.06831 -0.06415 0.94727 A18 2.61397 -0.00034 0.00000 -0.12372 -0.12147 2.49250 A19 2.08277 0.00024 0.00000 0.01273 0.01201 2.09479 A20 2.03471 -0.00009 0.00000 -0.00934 -0.00939 2.02532 A21 1.66344 0.00062 0.00000 0.01083 0.01022 1.67366 A22 2.10574 -0.00032 0.00000 -0.00845 -0.00771 2.09803 A23 1.69158 -0.00023 0.00000 -0.01599 -0.01407 1.67752 A24 2.16446 -0.00019 0.00000 -0.02149 -0.02358 2.14088 A25 1.68046 0.00009 0.00000 0.01966 0.01816 1.69862 A26 2.06278 0.00003 0.00000 -0.00551 -0.00629 2.05649 A27 2.10802 -0.00005 0.00000 0.00047 0.00090 2.10892 A28 2.10073 0.00004 0.00000 0.00383 0.00415 2.10488 A29 2.06359 -0.00026 0.00000 0.00369 0.00309 2.06668 A30 2.10653 0.00017 0.00000 0.00060 0.00084 2.10737 A31 2.10055 0.00013 0.00000 -0.00411 -0.00383 2.09672 A32 1.90287 -0.00006 0.00000 -0.00019 -0.00021 1.90266 A33 2.35145 0.00004 0.00000 -0.00033 -0.00033 2.35112 A34 2.02880 0.00002 0.00000 0.00057 0.00057 2.02937 A35 1.86731 0.00009 0.00000 0.00281 0.00259 1.86990 A36 2.10399 -0.00017 0.00000 0.00154 0.00163 2.10562 A37 2.20278 0.00004 0.00000 -0.00237 -0.00228 2.20050 A38 1.88234 0.00003 0.00000 -0.03469 -0.03459 1.84775 A39 1.75449 -0.00012 0.00000 0.03856 0.03917 1.79366 A40 1.86800 -0.00020 0.00000 -0.00452 -0.00441 1.86359 A41 2.20813 0.00007 0.00000 0.03270 0.03208 2.24021 A42 2.10003 0.00016 0.00000 -0.02765 -0.02700 2.07302 A43 1.90279 0.00007 0.00000 0.00199 0.00178 1.90457 A44 2.35138 0.00000 0.00000 -0.00171 -0.00160 2.34978 A45 2.02892 -0.00007 0.00000 -0.00026 -0.00016 2.02877 A46 1.88360 0.00010 0.00000 0.00017 0.00014 1.88374 A47 0.89387 -0.00067 0.00000 -0.01951 -0.01997 0.87390 A48 1.43468 -0.00022 0.00000 -0.05621 -0.05617 1.37851 A49 1.43562 -0.00017 0.00000 0.04497 0.04260 1.47822 D1 -0.54495 0.00018 0.00000 -0.06471 -0.06333 -0.60828 D2 -2.71269 0.00034 0.00000 -0.05880 -0.05764 -2.77032 D3 1.56458 -0.00035 0.00000 -0.07795 -0.07727 1.48731 D4 2.98288 0.00011 0.00000 -0.04701 -0.04636 2.93652 D5 0.81514 0.00026 0.00000 -0.04110 -0.04066 0.77448 D6 -1.19078 -0.00042 0.00000 -0.06026 -0.06029 -1.25107 D7 0.59438 -0.00061 0.00000 -0.00461 -0.00450 0.58988 D8 -2.71594 -0.00035 0.00000 -0.00382 -0.00427 -2.72021 D9 -2.94757 -0.00051 0.00000 -0.02238 -0.02159 -2.96915 D10 0.02529 -0.00024 0.00000 -0.02159 -0.02136 0.00394 D11 -0.03704 0.00009 0.00000 0.09936 0.09841 0.06138 D12 -2.21509 0.00021 0.00000 0.14665 0.14802 -2.06707 D13 2.03479 0.00024 0.00000 0.14089 0.14262 2.17741 D14 -1.16979 -0.00021 0.00000 0.10332 0.10328 -1.06651 D15 2.13209 0.00001 0.00000 0.09639 0.09505 2.22714 D16 -0.04596 0.00014 0.00000 0.14368 0.14465 0.09869 D17 -2.07926 0.00016 0.00000 0.13791 0.13925 -1.94001 D18 0.99934 -0.00029 0.00000 0.10035 0.09991 1.09926 D19 -2.12678 -0.00003 0.00000 0.10160 0.10051 -2.02627 D20 1.97835 0.00010 0.00000 0.14889 0.15012 2.12847 D21 -0.05495 0.00013 0.00000 0.14312 0.14472 0.08977 D22 3.02365 -0.00033 0.00000 0.10556 0.10538 3.12903 D23 0.60043 0.00006 0.00000 -0.07646 -0.07612 0.52432 D24 -2.90357 -0.00051 0.00000 -0.09307 -0.09238 -2.99595 D25 -1.16257 -0.00010 0.00000 -0.06682 -0.06829 -1.23085 D26 2.77804 -0.00023 0.00000 -0.11970 -0.11749 2.66055 D27 -0.72596 -0.00079 0.00000 -0.13631 -0.13375 -0.85972 D28 1.01504 -0.00038 0.00000 -0.11006 -0.10966 0.90538 D29 -1.48544 -0.00023 0.00000 -0.12509 -0.12553 -1.61098 D30 1.29374 -0.00079 0.00000 -0.14170 -0.14179 1.15195 D31 3.03474 -0.00038 0.00000 -0.11545 -0.11770 2.91704 D32 2.45214 0.00086 0.00000 -0.00544 -0.00661 2.44553 D33 0.94582 0.00084 0.00000 -0.10969 -0.11123 0.83459 D34 -1.96197 0.00019 0.00000 -0.09253 -0.09659 -2.05856 D35 2.81490 0.00017 0.00000 -0.19678 -0.20122 2.61368 D36 -0.80834 0.00007 0.00000 -0.05026 -0.04744 -0.85579 D37 -2.31466 0.00005 0.00000 -0.15451 -0.15207 -2.46673 D38 -0.60430 -0.00011 0.00000 0.01257 0.01306 -0.59124 D39 2.70024 -0.00025 0.00000 0.02066 0.02100 2.72124 D40 2.91474 0.00043 0.00000 0.02980 0.03011 2.94485 D41 -0.06391 0.00029 0.00000 0.03790 0.03805 -0.02586 D42 1.14251 0.00054 0.00000 0.01859 0.01923 1.16174 D43 -1.83614 0.00040 0.00000 0.02668 0.02717 -1.80897 D44 1.19448 0.00061 0.00000 0.08904 0.08766 1.28214 D45 -1.78418 0.00047 0.00000 0.09713 0.09561 -1.68857 D46 1.09570 0.00028 0.00000 -0.09012 -0.08977 1.00594 D47 3.04847 0.00003 0.00000 -0.09027 -0.09048 2.95799 D48 -1.00668 -0.00004 0.00000 -0.10239 -0.10145 -1.10813 D49 0.94609 -0.00030 0.00000 -0.10254 -0.10216 0.84393 D50 -3.13608 0.00031 0.00000 -0.09458 -0.09433 3.05278 D51 -1.18331 0.00006 0.00000 -0.09473 -0.09504 -1.27835 D52 -0.00460 0.00002 0.00000 0.02642 0.02569 0.02110 D53 -2.97806 -0.00025 0.00000 0.02516 0.02500 -2.95306 D54 2.97476 0.00015 0.00000 0.01804 0.01746 2.99222 D55 0.00130 -0.00012 0.00000 0.01678 0.01677 0.01807 D56 -0.00929 0.00002 0.00000 -0.01493 -0.01491 -0.02421 D57 -2.69435 0.00008 0.00000 -0.01807 -0.01805 -2.71240 D58 3.11901 0.00009 0.00000 -0.01054 -0.01054 3.10847 D59 0.43395 0.00014 0.00000 -0.01368 -0.01367 0.42028 D60 0.01792 -0.00008 0.00000 -0.00134 -0.00135 0.01657 D61 -3.11315 -0.00013 0.00000 -0.00481 -0.00481 -3.11795 D62 1.87213 -0.00017 0.00000 0.05117 0.05178 1.92391 D63 -0.00265 0.00004 0.00000 0.02411 0.02403 0.02138 D64 -2.65729 -0.00007 0.00000 0.03313 0.03268 -2.62462 D65 -1.75934 -0.00029 0.00000 0.05599 0.05657 -1.70277 D66 2.64906 -0.00009 0.00000 0.02894 0.02883 2.67788 D67 -0.00558 -0.00020 0.00000 0.03795 0.03747 0.03188 D68 -1.95003 -0.00001 0.00000 -0.00210 -0.00224 -1.95227 D69 1.20751 -0.00008 0.00000 -0.00429 -0.00445 1.20306 D70 0.01378 -0.00009 0.00000 -0.02585 -0.02576 -0.01199 D71 -3.11187 -0.00016 0.00000 -0.02805 -0.02797 -3.13984 D72 2.70458 -0.00001 0.00000 -0.01455 -0.01445 2.69013 D73 -0.42106 -0.00009 0.00000 -0.01674 -0.01666 -0.43772 D74 -1.39310 -0.00074 0.00000 0.05389 0.05088 -1.34221 D75 -2.29586 -0.00009 0.00000 0.07298 0.07556 -2.22030 D76 2.29339 -0.00078 0.00000 0.05524 0.05221 2.34560 D77 1.39063 -0.00012 0.00000 0.07433 0.07689 1.46752 D78 -0.01957 0.00010 0.00000 0.01638 0.01637 -0.00320 D79 3.10939 0.00016 0.00000 0.01810 0.01811 3.12749 Item Value Threshold Converged? Maximum Force 0.002970 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.261483 0.001800 NO RMS Displacement 0.073028 0.001200 NO Predicted change in Energy=-1.034195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559384 -1.106329 2.128818 2 6 0 0.725814 -0.572479 2.669090 3 6 0 0.747098 0.939032 2.769149 4 6 0 -0.523231 1.593978 2.395682 5 6 0 -1.734517 0.933129 2.597168 6 6 0 -1.752799 -0.457436 2.445916 7 1 0 1.565599 1.344750 2.111178 8 1 0 1.594285 -0.931090 2.046036 9 1 0 0.869894 -0.999671 3.692967 10 1 0 -0.569397 -2.170250 1.844257 11 1 0 -0.497048 2.694153 2.320461 12 1 0 -2.673082 1.496998 2.707766 13 1 0 -2.711590 -0.997946 2.419358 14 1 0 0.997174 1.249984 3.833142 15 6 0 -1.550229 -0.721641 -0.425584 16 6 0 -0.276265 -0.232952 0.169997 17 6 0 -0.378043 1.168597 0.275682 18 6 0 -1.731008 1.541127 -0.228634 19 8 0 -2.407526 0.375577 -0.639432 20 1 0 0.648598 -0.804443 0.053693 21 1 0 0.423064 1.912595 0.233403 22 8 0 -2.336464 2.592422 -0.363468 23 8 0 -1.979550 -1.815380 -0.756520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492857 0.000000 3 C 2.510064 1.514969 0.000000 4 C 2.713702 2.515631 1.477215 0.000000 5 C 2.399933 2.885353 2.487574 1.394465 0.000000 6 C 1.394938 2.491298 2.881681 2.392209 1.398887 7 H 3.244018 2.166166 1.125823 2.122797 3.361010 8 H 2.162372 1.127404 2.176689 3.313924 3.854865 9 H 2.121503 1.118739 2.151067 3.217260 3.423369 10 H 1.101365 2.216031 3.500889 3.804683 3.399316 11 H 3.805822 3.505399 2.197651 1.103055 2.170047 12 H 3.402971 3.979538 3.465938 2.174549 1.100493 13 H 2.174431 3.472626 3.979542 3.392277 2.171483 14 H 3.298454 2.179455 1.136358 2.120436 3.014990 15 C 2.766719 3.844429 4.271050 3.791617 3.450979 16 C 2.163313 2.713837 3.029259 2.890042 3.062255 17 C 2.939776 3.158836 2.745181 2.167124 2.699030 18 C 3.733538 4.347426 3.935763 2.889386 2.890472 19 O 3.643472 4.654347 4.678414 3.774518 3.352519 20 H 2.420020 2.626798 3.228484 3.551129 3.894568 21 H 3.697527 3.492825 2.735477 2.381689 3.346923 22 O 4.801069 5.347014 4.696312 3.449292 3.446876 23 O 3.293145 4.538568 5.239441 4.866310 4.342991 6 7 8 9 10 6 C 0.000000 7 H 3.791002 0.000000 8 H 3.404002 2.276953 0.000000 9 H 2.954264 2.912451 1.800507 0.000000 10 H 2.167064 4.121247 2.501550 2.619073 0.000000 11 H 3.394874 2.473703 4.194207 4.170928 4.888193 12 H 2.176074 4.283167 4.954182 4.444847 4.315073 13 H 1.100970 4.886465 4.322545 3.801199 2.508791 14 H 3.521651 1.815832 2.882251 2.257609 4.255327 15 C 2.890736 4.518133 4.005091 4.785057 2.865778 16 C 2.722197 3.106412 2.739686 3.783234 2.577246 17 C 3.040371 2.679145 3.381259 4.235159 3.693906 18 C 3.338855 4.047333 4.726897 5.347832 4.406874 19 O 3.262201 4.928578 4.993357 5.603791 4.003582 20 H 3.407323 3.113384 2.209026 3.651219 2.560285 21 H 3.904696 2.270215 3.569866 4.544176 4.499940 22 O 4.187475 4.786090 5.802727 6.295914 5.538919 23 O 3.485833 5.547810 4.626942 5.346275 2.979682 11 12 13 14 15 11 H 0.000000 12 H 2.513625 0.000000 13 H 4.306457 2.511853 0.000000 14 H 2.570316 3.846851 4.561458 0.000000 15 C 4.507506 4.000130 3.085255 5.339786 0.000000 16 C 3.638845 3.895861 3.402300 4.152033 1.488797 17 C 2.553939 3.360072 3.838580 3.814887 2.332123 18 C 3.057779 3.084136 3.797406 4.901608 2.278506 19 O 4.217427 3.540034 3.366781 5.688627 1.408750 20 H 4.323299 4.834696 4.113961 4.315832 2.251978 21 H 2.411068 3.985136 4.803718 3.704966 3.356688 22 O 3.255346 3.278070 4.558024 5.525108 3.406617 23 O 5.656989 4.842945 3.360102 6.270752 1.220697 16 17 18 19 20 16 C 0.000000 17 C 1.409208 0.000000 18 C 2.328635 1.491184 0.000000 19 O 2.359609 2.363286 1.408879 0.000000 20 H 1.093389 2.235208 3.353197 3.348547 0.000000 21 H 2.257534 1.094118 2.234165 3.337141 2.732299 22 O 3.537195 2.504238 1.220647 2.235085 4.541290 23 O 2.502736 3.540394 3.406843 2.235435 2.930120 21 22 23 21 H 0.000000 22 O 2.904034 0.000000 23 O 4.544261 4.439662 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 -1.257158 1.328425 0.383174 2 6 0 -2.391890 0.818357 -0.441954 3 6 0 -2.401839 -0.691002 -0.571835 4 6 0 -1.346823 -1.377684 0.201194 5 6 0 -0.874489 -0.817370 1.387568 6 6 0 -0.817058 0.577700 1.473392 7 1 0 -2.291341 -0.972636 -1.656247 8 1 0 -2.381052 1.294401 -1.463866 9 1 0 -3.343829 1.140212 0.049776 10 1 0 -1.075673 2.414303 0.352602 11 1 0 -1.237477 -2.459623 0.016310 12 1 0 -0.410484 -1.445894 2.162643 13 1 0 -0.290155 1.058627 2.311973 14 1 0 -3.404762 -1.099482 -0.227454 15 6 0 1.432039 1.162892 -0.245756 16 6 0 0.255261 0.690968 -1.026139 17 6 0 0.303185 -0.717367 -1.038920 18 6 0 1.496810 -1.114681 -0.238277 19 8 0 2.149158 0.045190 0.224412 20 1 0 -0.196800 1.326839 -1.792174 21 1 0 -0.067299 -1.402346 -1.807450 22 8 0 2.005363 -2.180058 0.072085 23 8 0 1.884311 2.257890 0.048403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581035 0.8605863 0.6524597 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 468.8403397978 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.013814 -0.001510 -0.006080 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.505174055995E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120738 0.002530939 0.002844024 2 6 -0.000119619 -0.003704825 -0.003748193 3 6 0.012556848 0.005194056 0.002150527 4 6 -0.011912007 0.004117984 0.000194453 5 6 0.001214462 -0.000786342 -0.001570438 6 6 0.000554138 -0.000145236 0.000000629 7 1 0.001411167 -0.000147652 0.002220535 8 1 -0.002684886 0.000615651 0.001498173 9 1 0.000463017 -0.003217021 0.003817076 10 1 0.000201251 -0.000028262 -0.001043869 11 1 -0.000923180 0.000010187 0.000518806 12 1 0.000062909 -0.000328017 -0.000291679 13 1 0.000294734 -0.000046971 0.000115128 14 1 -0.001132887 -0.002312198 -0.005722373 15 6 0.000365801 0.000430502 -0.000363676 16 6 0.000367318 0.001652314 -0.002274043 17 6 -0.001264697 -0.000808520 0.000950998 18 6 -0.000547506 -0.000232632 0.000354231 19 8 -0.000002151 0.000458938 -0.000010313 20 1 -0.000485648 0.000177479 0.000295151 21 1 0.001447625 -0.003030580 0.000066791 22 8 0.000148627 -0.000358175 -0.000071111 23 8 -0.000136053 -0.000041619 0.000069173 ------------------------------------------------------------------- Cartesian Forces: Max 0.012556848 RMS 0.002700901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008606010 RMS 0.001282372 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 19 26 27 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 --- -0.04598 -0.00444 0.00148 0.01011 0.01171 Eigenvalues --- 0.01245 0.01532 0.01837 0.02027 0.02230 Eigenvalues --- 0.02550 0.02632 0.02905 0.03073 0.03311 Eigenvalues --- 0.03903 0.03973 0.04607 0.05438 0.05588 Eigenvalues --- 0.06242 0.06982 0.07568 0.07767 0.07947 Eigenvalues --- 0.08669 0.09383 0.10414 0.10968 0.11282 Eigenvalues --- 0.11999 0.12711 0.14525 0.16145 0.17358 Eigenvalues --- 0.17975 0.19087 0.23676 0.24734 0.26799 Eigenvalues --- 0.29611 0.30667 0.30916 0.32994 0.34064 Eigenvalues --- 0.34555 0.35121 0.36043 0.36664 0.36839 Eigenvalues --- 0.37951 0.38866 0.41513 0.43313 0.47644 Eigenvalues --- 0.49404 0.52106 0.69328 0.76704 0.81182 Eigenvalues --- 1.18936 1.19996 1.44031 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D72 D38 1 -0.47274 0.24353 0.18914 -0.18902 -0.18285 D73 D76 D7 D66 D29 1 -0.17961 0.17465 0.17434 -0.16961 0.15758 RFO step: Lambda0=1.061391638D-05 Lambda=-4.44985195D-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)= 0.05819763 RMS(Int)= 0.00223910 Iteration 2 RMS(Cart)= 0.00313089 RMS(Int)= 0.00074558 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00074557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 -0.00134 0.00000 0.00424 0.00427 2.82536 R2 2.63605 -0.00081 0.00000 -0.00125 -0.00100 2.63505 R3 2.08128 0.00030 0.00000 -0.00069 -0.00069 2.08058 R4 2.86288 0.00430 0.00000 0.00395 0.00380 2.86667 R5 2.13049 -0.00309 0.00000 0.00318 0.00318 2.13367 R6 2.11411 0.00478 0.00000 -0.00508 -0.00508 2.10903 R7 2.79153 0.00861 0.00000 -0.00190 0.00005 2.79158 R8 2.12750 -0.00033 0.00000 -0.00483 -0.00483 2.12267 R9 2.14740 -0.00624 0.00000 0.00319 0.00319 2.15059 R10 5.16930 0.00039 0.00000 -0.20270 -0.20359 4.96571 R11 2.63516 -0.00135 0.00000 -0.00261 -0.00270 2.63246 R12 2.08447 -0.00005 0.00000 -0.00285 -0.00167 2.08280 R13 4.09527 0.00105 0.00000 0.00286 0.00215 4.09742 R14 4.50074 -0.00025 0.00000 0.01337 0.01327 4.51401 R15 2.64351 -0.00058 0.00000 -0.00258 -0.00241 2.64110 R16 2.07963 -0.00025 0.00000 0.00026 0.00026 2.07989 R17 2.08053 -0.00024 0.00000 -0.00009 -0.00009 2.08044 R18 4.55626 0.00075 0.00000 0.18105 0.18050 4.73676 R19 2.81342 -0.00002 0.00000 0.00316 0.00321 2.81663 R20 2.66215 -0.00027 0.00000 -0.00050 -0.00056 2.66159 R21 2.30678 0.00007 0.00000 -0.00040 -0.00040 2.30638 R22 2.66302 -0.00163 0.00000 0.00002 0.00010 2.66312 R23 2.06621 -0.00053 0.00000 0.00142 0.00142 2.06763 R24 2.81793 0.00028 0.00000 -0.00560 -0.00560 2.81233 R25 2.06758 -0.00013 0.00000 -0.00330 -0.00231 2.06527 R26 2.66239 -0.00074 0.00000 0.00166 0.00158 2.66397 R27 2.30669 -0.00037 0.00000 -0.00035 -0.00035 2.30633 A1 2.08049 0.00244 0.00000 -0.00229 -0.00228 2.07821 A2 2.03396 -0.00142 0.00000 -0.00252 -0.00257 2.03138 A3 2.09476 -0.00077 0.00000 0.00192 0.00189 2.09666 A4 1.97445 -0.00106 0.00000 0.00151 0.00132 1.97578 A5 1.92775 -0.00003 0.00000 -0.01915 -0.01902 1.90872 A6 1.88130 -0.00036 0.00000 0.00165 0.00160 1.88290 A7 1.92094 0.00048 0.00000 -0.00148 -0.00154 1.91941 A8 1.89518 0.00149 0.00000 0.00267 0.00271 1.89788 A9 1.85992 -0.00049 0.00000 0.01629 0.01627 1.87619 A10 1.99717 -0.00180 0.00000 -0.00268 -0.00249 1.99468 A11 1.90833 0.00085 0.00000 -0.00258 -0.00323 1.90511 A12 1.91553 -0.00028 0.00000 0.00113 0.00089 1.91642 A13 1.86732 -0.00024 0.00000 -0.02681 -0.02737 1.83995 A14 1.89407 0.00120 0.00000 0.01670 0.01706 1.91113 A15 1.88036 0.00086 0.00000 -0.01302 -0.01339 1.86697 A16 1.86357 -0.00079 0.00000 0.00074 0.00142 1.86499 A17 0.94727 0.00151 0.00000 -0.03641 -0.03570 0.91157 A18 2.49250 0.00068 0.00000 0.01849 0.01765 2.51015 A19 2.09479 0.00030 0.00000 0.00520 0.00457 2.09935 A20 2.02532 -0.00091 0.00000 0.00606 0.00778 2.03310 A21 1.67366 -0.00044 0.00000 -0.04262 -0.04269 1.63097 A22 2.09803 0.00079 0.00000 -0.01732 -0.01851 2.07951 A23 1.67752 -0.00001 0.00000 0.01324 0.01436 1.69188 A24 2.14088 0.00025 0.00000 0.02485 0.02270 2.16358 A25 1.69862 -0.00004 0.00000 0.04491 0.04418 1.74280 A26 2.05649 -0.00003 0.00000 0.00863 0.00852 2.06501 A27 2.10892 0.00017 0.00000 -0.00417 -0.00416 2.10476 A28 2.10488 -0.00014 0.00000 -0.00252 -0.00251 2.10237 A29 2.06668 0.00070 0.00000 -0.00525 -0.00500 2.06168 A30 2.10737 -0.00042 0.00000 0.00211 0.00200 2.10937 A31 2.09672 -0.00032 0.00000 0.00288 0.00274 2.09946 A32 1.90266 0.00014 0.00000 0.00079 0.00082 1.90348 A33 2.35112 0.00002 0.00000 -0.00056 -0.00058 2.35054 A34 2.02937 -0.00016 0.00000 -0.00022 -0.00023 2.02914 A35 1.86990 0.00018 0.00000 -0.00487 -0.00515 1.86474 A36 2.10562 -0.00007 0.00000 -0.00866 -0.00926 2.09636 A37 2.20050 0.00000 0.00000 -0.01051 -0.01106 2.18944 A38 1.84775 0.00153 0.00000 0.00966 0.00979 1.85754 A39 1.79366 -0.00039 0.00000 -0.01127 -0.01133 1.78233 A40 1.86359 -0.00019 0.00000 0.00643 0.00650 1.87009 A41 2.24021 -0.00160 0.00000 -0.02481 -0.02476 2.21545 A42 2.07302 0.00156 0.00000 0.01516 0.01507 2.08809 A43 1.90457 0.00036 0.00000 -0.00311 -0.00316 1.90140 A44 2.34978 -0.00008 0.00000 0.00296 0.00297 2.35275 A45 2.02877 -0.00029 0.00000 0.00025 0.00026 2.02903 A46 1.88374 -0.00049 0.00000 0.00134 0.00120 1.88494 A47 0.87390 0.00139 0.00000 0.01362 0.01148 0.88538 A48 1.37851 0.00243 0.00000 0.04700 0.04716 1.42567 A49 1.47822 0.00011 0.00000 -0.04260 -0.04349 1.43473 D1 -0.60828 -0.00003 0.00000 -0.01156 -0.01155 -0.61983 D2 -2.77032 0.00013 0.00000 0.00392 0.00381 -2.76651 D3 1.48731 0.00094 0.00000 -0.00617 -0.00625 1.48106 D4 2.93652 -0.00047 0.00000 -0.00452 -0.00443 2.93209 D5 0.77448 -0.00031 0.00000 0.01096 0.01093 0.78541 D6 -1.25107 0.00049 0.00000 0.00087 0.00087 -1.25020 D7 0.58988 0.00080 0.00000 0.01442 0.01459 0.60447 D8 -2.72021 0.00050 0.00000 0.01296 0.01309 -2.70713 D9 -2.96915 0.00114 0.00000 0.00606 0.00611 -2.96304 D10 0.00394 0.00084 0.00000 0.00459 0.00461 0.00854 D11 0.06138 0.00030 0.00000 0.01374 0.01361 0.07499 D12 -2.06707 -0.00065 0.00000 -0.00416 -0.00443 -2.07150 D13 2.17741 -0.00004 0.00000 -0.00420 -0.00478 2.17263 D14 -1.06651 0.00102 0.00000 -0.04935 -0.04901 -1.11551 D15 2.22714 -0.00014 0.00000 -0.01137 -0.01139 2.21575 D16 0.09869 -0.00109 0.00000 -0.02927 -0.02943 0.06926 D17 -1.94001 -0.00048 0.00000 -0.02932 -0.02978 -1.96979 D18 1.09926 0.00058 0.00000 -0.07446 -0.07401 1.02525 D19 -2.02627 0.00040 0.00000 0.00890 0.00891 -2.01736 D20 2.12847 -0.00056 0.00000 -0.00901 -0.00913 2.11933 D21 0.08977 0.00006 0.00000 -0.00905 -0.00949 0.08028 D22 3.12903 0.00112 0.00000 -0.05420 -0.05371 3.07532 D23 0.52432 -0.00110 0.00000 -0.02248 -0.02234 0.50198 D24 -2.99595 -0.00043 0.00000 -0.04319 -0.04334 -3.03929 D25 -1.23085 -0.00089 0.00000 -0.01326 -0.01418 -1.24504 D26 2.66055 -0.00032 0.00000 -0.01512 -0.01535 2.64520 D27 -0.85972 0.00035 0.00000 -0.03583 -0.03635 -0.89606 D28 0.90538 -0.00011 0.00000 -0.00591 -0.00719 0.89819 D29 -1.61098 -0.00018 0.00000 -0.01250 -0.01208 -1.62306 D30 1.15195 0.00049 0.00000 -0.03321 -0.03308 1.11886 D31 2.91704 0.00003 0.00000 -0.00328 -0.00392 2.91312 D32 2.44553 -0.00257 0.00000 -0.00725 -0.00669 2.43884 D33 0.83459 -0.00034 0.00000 0.09200 0.09106 0.92565 D34 -2.05856 -0.00110 0.00000 0.00168 0.00361 -2.05496 D35 2.61368 0.00112 0.00000 0.10093 0.10136 2.71504 D36 -0.85579 -0.00107 0.00000 -0.08194 -0.08187 -0.93765 D37 -2.46673 0.00116 0.00000 0.01731 0.01588 -2.45085 D38 -0.59124 0.00091 0.00000 0.02438 0.02453 -0.56671 D39 2.72124 0.00093 0.00000 0.01183 0.01209 2.73332 D40 2.94485 0.00058 0.00000 0.04062 0.04020 2.98505 D41 -0.02586 0.00060 0.00000 0.02807 0.02776 0.00190 D42 1.16174 0.00045 0.00000 -0.01653 -0.01598 1.14577 D43 -1.80897 0.00047 0.00000 -0.02908 -0.02842 -1.83739 D44 1.28214 -0.00079 0.00000 -0.07714 -0.07786 1.20428 D45 -1.68857 -0.00077 0.00000 -0.08969 -0.09030 -1.77887 D46 1.00594 0.00095 0.00000 0.09324 0.09286 1.09880 D47 2.95799 0.00113 0.00000 0.09929 0.09894 3.05694 D48 -1.10813 0.00072 0.00000 0.09346 0.09365 -1.01448 D49 0.84393 0.00091 0.00000 0.09951 0.09973 0.94366 D50 3.05278 -0.00008 0.00000 0.09921 0.09930 -3.13111 D51 -1.27835 0.00010 0.00000 0.10526 0.10538 -1.17297 D52 0.02110 0.00020 0.00000 -0.02187 -0.02181 -0.00071 D53 -2.95306 0.00051 0.00000 -0.02035 -0.02025 -2.97330 D54 2.99222 0.00022 0.00000 -0.00953 -0.00956 2.98267 D55 0.01807 0.00052 0.00000 -0.00801 -0.00799 0.01008 D56 -0.02421 0.00000 0.00000 0.02546 0.02547 0.00126 D57 -2.71240 -0.00023 0.00000 0.07535 0.07531 -2.63709 D58 3.10847 0.00021 0.00000 0.02755 0.02755 3.13602 D59 0.42028 -0.00002 0.00000 0.07744 0.07739 0.49767 D60 0.01657 0.00016 0.00000 -0.02611 -0.02617 -0.00959 D61 -3.11795 0.00000 0.00000 -0.02776 -0.02781 3.13742 D62 1.92391 -0.00005 0.00000 -0.02023 -0.02021 1.90371 D63 0.02138 -0.00018 0.00000 -0.01423 -0.01427 0.00711 D64 -2.62462 -0.00023 0.00000 -0.01370 -0.01380 -2.63842 D65 -1.70277 0.00018 0.00000 -0.07286 -0.07273 -1.77550 D66 2.67788 0.00005 0.00000 -0.06686 -0.06679 2.61109 D67 0.03188 0.00000 0.00000 -0.06633 -0.06633 -0.03444 D68 -1.95227 -0.00118 0.00000 -0.00970 -0.00973 -1.96200 D69 1.20306 -0.00077 0.00000 -0.01952 -0.01959 1.18347 D70 -0.01199 0.00028 0.00000 -0.00135 -0.00129 -0.01327 D71 -3.13984 0.00069 0.00000 -0.01117 -0.01114 3.13220 D72 2.69013 -0.00067 0.00000 -0.01495 -0.01487 2.67526 D73 -0.43772 -0.00026 0.00000 -0.02477 -0.02473 -0.46245 D74 -1.34221 -0.00010 0.00000 -0.01540 -0.01867 -1.36088 D75 -2.22030 -0.00160 0.00000 -0.03871 -0.03538 -2.25568 D76 2.34560 0.00039 0.00000 -0.01092 -0.01420 2.33140 D77 1.46752 -0.00111 0.00000 -0.03423 -0.03092 1.43660 D78 -0.00320 -0.00028 0.00000 0.01723 0.01723 0.01403 D79 3.12749 -0.00060 0.00000 0.02505 0.02506 -3.13064 Item Value Threshold Converged? Maximum Force 0.008606 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.243229 0.001800 NO RMS Displacement 0.058636 0.001200 NO Predicted change in Energy=-1.215527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528621 -1.115615 2.140138 2 6 0 0.747239 -0.541680 2.667538 3 6 0 0.730779 0.972761 2.753670 4 6 0 -0.564968 1.587439 2.399485 5 6 0 -1.752987 0.889478 2.604462 6 6 0 -1.735889 -0.501718 2.471811 7 1 0 1.536647 1.388410 2.090689 8 1 0 1.606861 -0.881806 2.019304 9 1 0 0.913095 -0.957200 3.689986 10 1 0 -0.508207 -2.180899 1.862744 11 1 0 -0.590359 2.688321 2.352633 12 1 0 -2.706554 1.427525 2.716740 13 1 0 -2.678270 -1.070874 2.469031 14 1 0 0.975008 1.301218 3.815561 15 6 0 -1.607599 -0.692504 -0.435677 16 6 0 -0.320156 -0.274145 0.188057 17 6 0 -0.353626 1.131000 0.290373 18 6 0 -1.661810 1.579937 -0.259095 19 8 0 -2.385337 0.452222 -0.697345 20 1 0 0.580644 -0.878734 0.045995 21 1 0 0.501606 1.811240 0.273859 22 8 0 -2.207753 2.661714 -0.404780 23 8 0 -2.098352 -1.763365 -0.755056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495115 0.000000 3 C 2.514721 1.516978 0.000000 4 C 2.715710 2.515331 1.477240 0.000000 5 C 2.394800 2.881549 2.489637 1.393038 0.000000 6 C 1.394408 2.491150 2.887557 2.396011 1.397611 7 H 3.246216 2.163601 1.123268 2.133484 3.366688 8 H 2.151639 1.129090 2.178585 3.310371 3.842972 9 H 2.122656 1.116049 2.152830 3.213294 3.420026 10 H 1.100997 2.216050 3.503486 3.806795 3.395120 11 H 3.810366 3.510162 2.202131 1.102170 2.156608 12 H 3.397561 3.976038 3.467482 2.170855 1.100632 13 H 2.175124 3.471825 3.984857 3.396692 2.171975 14 H 3.302881 2.183143 1.138044 2.111568 3.013013 15 C 2.824542 3.898455 4.291044 3.784622 3.430197 16 C 2.135919 2.712699 3.040002 2.901008 3.040731 17 C 2.915396 3.108163 2.696073 2.168261 2.715060 18 C 3.782384 4.343956 3.894855 2.875963 2.947033 19 O 3.735882 4.703542 4.678744 3.767336 3.390132 20 H 2.381599 2.648367 3.283608 3.596297 3.888208 21 H 3.620889 3.365452 2.627742 2.388714 3.371134 22 O 4.854307 5.332246 4.632854 3.422968 3.521813 23 O 3.356454 4.615631 5.272715 4.850802 4.294556 6 7 8 9 10 6 C 0.000000 7 H 3.798333 0.000000 8 H 3.394585 2.272424 0.000000 9 H 2.951022 2.906623 1.810573 0.000000 10 H 2.167444 4.119874 2.487100 2.618464 0.000000 11 H 3.391577 2.506499 4.205317 4.163977 4.894491 12 H 2.173514 4.289315 4.942163 4.442520 4.310773 13 H 1.100922 4.894564 4.312813 3.794939 2.511755 14 H 3.522103 1.816102 2.896787 2.262754 4.258940 15 C 2.916564 4.538614 4.049138 4.842010 2.950715 16 C 2.696595 3.135573 2.726923 3.775047 2.544730 17 C 3.055338 2.623077 3.299106 4.185992 3.669458 18 C 3.434621 3.973448 4.683533 5.353731 4.469550 19 O 3.372734 4.902198 5.009736 5.666992 4.124439 20 H 3.375359 3.199165 2.224203 3.659966 2.486324 21 H 3.897070 2.133299 3.394210 4.416277 4.413779 22 O 4.301713 4.676452 5.743169 6.293118 5.610795 23 O 3.483648 5.589738 4.711987 5.429283 3.091241 11 12 13 14 15 11 H 0.000000 12 H 2.490072 0.000000 13 H 4.301682 2.510809 0.000000 14 H 2.552368 3.844120 4.559212 0.000000 15 C 4.498825 3.954739 3.118786 5.358900 0.000000 16 C 3.678941 3.871023 3.376141 4.161491 1.490496 17 C 2.595035 3.392853 3.872825 3.771100 2.329112 18 C 3.032762 3.157580 3.937342 4.861410 2.279936 19 O 4.186221 3.565161 3.525843 5.690258 1.408455 20 H 4.406325 4.822590 4.065531 4.372338 2.248354 21 H 2.506583 4.050579 4.820475 3.609416 3.349764 22 O 3.196873 3.393510 4.734172 5.458222 3.407626 23 O 5.634649 4.754477 3.348221 6.302995 1.220485 16 17 18 19 20 16 C 0.000000 17 C 1.409263 0.000000 18 C 2.331866 1.488221 0.000000 19 O 2.361466 2.358850 1.409715 0.000000 20 H 1.094142 2.229711 3.341667 3.334822 0.000000 21 H 2.243097 1.092896 2.240069 3.335357 2.700764 22 O 3.540303 2.502820 1.220459 2.235841 4.529141 23 O 2.503841 3.537561 3.407963 2.234841 2.932793 21 22 23 21 H 0.000000 22 O 2.919672 0.000000 23 O 4.538309 4.440268 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 -1.308843 1.350439 0.289105 2 6 0 -2.408999 0.747818 -0.524452 3 6 0 -2.367468 -0.768263 -0.556022 4 6 0 -1.318874 -1.365244 0.296211 5 6 0 -0.885580 -0.704602 1.443540 6 6 0 -0.880225 0.692997 1.441680 7 1 0 -2.228894 -1.111166 -1.616657 8 1 0 -2.364239 1.156858 -1.575892 9 1 0 -3.380393 1.070734 -0.079834 10 1 0 -1.162294 2.436722 0.185625 11 1 0 -1.190126 -2.457533 0.224754 12 1 0 -0.418670 -1.263197 2.268984 13 1 0 -0.399820 1.247532 2.262491 14 1 0 -3.363526 -1.188725 -0.200740 15 6 0 1.458317 1.149238 -0.240406 16 6 0 0.260843 0.692921 -1.001595 17 6 0 0.290705 -0.716024 -1.003453 18 6 0 1.497397 -1.130360 -0.237279 19 8 0 2.181994 0.022887 0.197050 20 1 0 -0.156873 1.319788 -1.795131 21 1 0 -0.118145 -1.380569 -1.768726 22 8 0 1.992891 -2.201518 0.073571 23 8 0 1.920033 2.238134 0.060772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579121 0.8526381 0.6477697 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 468.2879510055 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.016706 0.003431 -0.000936 Ang= 1.96 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) = -0.507215183890E-01 A.U. after 15 cycles NFock= 14 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 0.002622170 0.002224050 0.000097179 2 6 -0.000731207 -0.002862512 -0.007455392 3 6 0.011002774 0.003461674 0.007464753 4 6 -0.009170355 0.003225142 -0.003766725 5 6 -0.002185710 -0.003586724 0.000523363 6 6 -0.002596923 0.003250994 -0.000424211 7 1 0.001787963 0.001077746 0.001902054 8 1 -0.002215142 0.001029037 0.003451972 9 1 0.001382308 -0.003621367 0.004456862 10 1 -0.000008370 -0.000689945 -0.000214646 11 1 0.000735016 0.000651541 -0.001652541 12 1 -0.000061012 -0.000291150 0.000030304 13 1 0.000317419 0.000006292 0.000034149 14 1 -0.000145794 -0.003160789 -0.006170147 15 6 -0.000136500 0.000282812 -0.000046030 16 6 0.000994821 -0.002735517 -0.001016625 17 6 -0.001253527 0.003755501 0.003254457 18 6 -0.000643702 -0.001010104 0.000706922 19 8 -0.000429062 0.000095488 0.000704629 20 1 -0.000071562 -0.000154573 -0.000135315 21 1 0.000720235 -0.000767924 -0.001060468 22 8 0.000064443 -0.000160713 -0.000469420 23 8 0.000021716 -0.000018959 -0.000215125 ------------------------------------------------------------------- Cartesian Forces: Max 0.011002774 RMS 0.002857276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008918724 RMS 0.001371893 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 19 20 26 27 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 --- -0.04665 0.00001 0.00505 0.00921 0.01131 Eigenvalues --- 0.01234 0.01544 0.01803 0.02085 0.02235 Eigenvalues --- 0.02522 0.02607 0.02860 0.03008 0.03315 Eigenvalues --- 0.03604 0.04150 0.04591 0.05383 0.05602 Eigenvalues --- 0.06097 0.06976 0.07443 0.07662 0.07836 Eigenvalues --- 0.08575 0.09364 0.10387 0.11005 0.11299 Eigenvalues --- 0.12084 0.12716 0.14556 0.16181 0.17375 Eigenvalues --- 0.17975 0.19082 0.23752 0.25009 0.27597 Eigenvalues --- 0.29670 0.30756 0.31067 0.32967 0.34041 Eigenvalues --- 0.34514 0.35149 0.36043 0.36658 0.36837 Eigenvalues --- 0.37970 0.38854 0.41512 0.43625 0.47823 Eigenvalues --- 0.49424 0.52106 0.69232 0.76954 0.81263 Eigenvalues --- 1.18939 1.19995 1.44101 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D66 D38 1 -0.45753 0.22809 0.20251 -0.19059 -0.18775 D7 D72 D73 D57 D76 1 0.18606 -0.17871 -0.17434 0.17128 0.16147 RFO step: Lambda0=7.270981683D-05 Lambda=-1.87369489D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03497925 RMS(Int)= 0.00157168 Iteration 2 RMS(Cart)= 0.00147614 RMS(Int)= 0.00056156 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00056155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82536 -0.00051 0.00000 -0.01067 -0.01073 2.81463 R2 2.63505 0.00241 0.00000 0.00012 0.00010 2.63515 R3 2.08058 0.00072 0.00000 0.00326 0.00326 2.08384 R4 2.86667 0.00347 0.00000 0.01193 0.01179 2.87846 R5 2.13367 -0.00398 0.00000 -0.01622 -0.01622 2.11745 R6 2.10903 0.00564 0.00000 0.02876 0.02876 2.13779 R7 2.79158 0.00892 0.00000 0.02832 0.02778 2.81936 R8 2.12267 0.00056 0.00000 0.00056 0.00056 2.12323 R9 2.15059 -0.00670 0.00000 -0.03304 -0.03304 2.11755 R10 4.96571 0.00140 0.00000 0.04009 0.03957 5.00528 R11 2.63246 0.00219 0.00000 -0.00053 -0.00037 2.63208 R12 2.08280 0.00082 0.00000 0.00104 0.00111 2.08391 R13 4.09742 -0.00204 0.00000 0.00734 0.00741 4.10483 R14 4.51401 -0.00028 0.00000 -0.00119 -0.00086 4.51315 R15 2.64110 -0.00281 0.00000 -0.00337 -0.00323 2.63787 R16 2.07989 -0.00009 0.00000 0.00061 0.00061 2.08051 R17 2.08044 -0.00028 0.00000 -0.00082 -0.00082 2.07962 R18 4.73676 0.00007 0.00000 -0.05347 -0.05300 4.68375 R19 2.81663 0.00019 0.00000 -0.00064 -0.00061 2.81602 R20 2.66159 0.00005 0.00000 0.00029 0.00030 2.66189 R21 2.30638 0.00006 0.00000 0.00009 0.00009 2.30647 R22 2.66312 0.00272 0.00000 -0.00138 -0.00138 2.66174 R23 2.06763 0.00004 0.00000 -0.00077 -0.00077 2.06686 R24 2.81233 0.00014 0.00000 0.00122 0.00119 2.81352 R25 2.06527 0.00116 0.00000 0.00033 0.00027 2.06554 R26 2.66397 -0.00010 0.00000 -0.00050 -0.00052 2.66345 R27 2.30633 -0.00012 0.00000 0.00015 0.00015 2.30648 A1 2.07821 0.00264 0.00000 0.01257 0.01244 2.09065 A2 2.03138 -0.00150 0.00000 -0.00158 -0.00171 2.02967 A3 2.09666 -0.00104 0.00000 -0.00133 -0.00128 2.09538 A4 1.97578 -0.00108 0.00000 0.00981 0.00901 1.98479 A5 1.90872 0.00049 0.00000 0.01660 0.01637 1.92509 A6 1.88290 0.00002 0.00000 -0.00790 -0.00743 1.87547 A7 1.91941 0.00013 0.00000 0.00582 0.00606 1.92546 A8 1.89788 0.00141 0.00000 0.00504 0.00494 1.90282 A9 1.87619 -0.00098 0.00000 -0.03215 -0.03217 1.84402 A10 1.99468 -0.00198 0.00000 -0.01616 -0.01770 1.97698 A11 1.90511 0.00065 0.00000 0.01188 0.01418 1.91929 A12 1.91642 0.00003 0.00000 -0.01231 -0.01288 1.90354 A13 1.83995 -0.00084 0.00000 -0.06056 -0.06122 1.77873 A14 1.91113 0.00084 0.00000 0.01194 0.01089 1.92202 A15 1.86697 0.00148 0.00000 0.01052 0.01248 1.87945 A16 1.86499 -0.00098 0.00000 -0.00553 -0.00673 1.85826 A17 0.91157 0.00183 0.00000 0.06217 0.06292 0.97450 A18 2.51015 0.00101 0.00000 0.08127 0.08141 2.59156 A19 2.09935 0.00067 0.00000 -0.01109 -0.01136 2.08800 A20 2.03310 -0.00107 0.00000 -0.00436 -0.00418 2.02892 A21 1.63097 -0.00036 0.00000 0.02334 0.02303 1.65399 A22 2.07951 0.00067 0.00000 0.01884 0.01897 2.09848 A23 1.69188 -0.00061 0.00000 0.00276 0.00321 1.69509 A24 2.16358 -0.00025 0.00000 0.00463 0.00480 2.16838 A25 1.74280 0.00029 0.00000 -0.03581 -0.03577 1.70703 A26 2.06501 -0.00064 0.00000 0.00015 -0.00023 2.06478 A27 2.10476 0.00056 0.00000 0.00160 0.00181 2.10658 A28 2.10237 0.00001 0.00000 -0.00301 -0.00288 2.09949 A29 2.06168 0.00050 0.00000 -0.00087 -0.00143 2.06025 A30 2.10937 -0.00031 0.00000 -0.00122 -0.00099 2.10838 A31 2.09946 -0.00022 0.00000 0.00237 0.00264 2.10210 A32 1.90348 0.00027 0.00000 -0.00046 -0.00047 1.90302 A33 2.35054 -0.00008 0.00000 0.00014 0.00014 2.35068 A34 2.02914 -0.00018 0.00000 0.00029 0.00029 2.02943 A35 1.86474 -0.00049 0.00000 0.00183 0.00173 1.86647 A36 2.09636 0.00027 0.00000 0.00307 0.00295 2.09932 A37 2.18944 0.00026 0.00000 0.00623 0.00619 2.19564 A38 1.85754 0.00066 0.00000 0.02045 0.02037 1.87791 A39 1.78233 -0.00101 0.00000 -0.03618 -0.03587 1.74646 A40 1.87009 -0.00037 0.00000 -0.00177 -0.00170 1.86840 A41 2.21545 -0.00082 0.00000 -0.00858 -0.00873 2.20672 A42 2.08809 0.00107 0.00000 0.01950 0.01943 2.10753 A43 1.90140 0.00026 0.00000 0.00121 0.00112 1.90252 A44 2.35275 0.00012 0.00000 0.00081 0.00083 2.35357 A45 2.02903 -0.00037 0.00000 -0.00207 -0.00205 2.02697 A46 1.88494 0.00034 0.00000 -0.00056 -0.00061 1.88433 A47 0.88538 0.00151 0.00000 0.00508 0.00487 0.89025 A48 1.42567 0.00061 0.00000 0.01935 0.01918 1.44485 A49 1.43473 -0.00065 0.00000 -0.00285 -0.00332 1.43142 D1 -0.61983 -0.00020 0.00000 0.05689 0.05760 -0.56223 D2 -2.76651 0.00002 0.00000 0.03025 0.03066 -2.73586 D3 1.48106 0.00090 0.00000 0.06393 0.06431 1.54538 D4 2.93209 -0.00017 0.00000 0.03285 0.03320 2.96529 D5 0.78541 0.00005 0.00000 0.00622 0.00626 0.79167 D6 -1.25020 0.00093 0.00000 0.03989 0.03991 -1.21029 D7 0.60447 0.00087 0.00000 -0.01163 -0.01160 0.59287 D8 -2.70713 0.00062 0.00000 -0.00955 -0.00984 -2.71696 D9 -2.96304 0.00077 0.00000 0.01343 0.01379 -2.94926 D10 0.00854 0.00053 0.00000 0.01551 0.01556 0.02410 D11 0.07499 -0.00005 0.00000 -0.08656 -0.08670 -0.01171 D12 -2.07150 -0.00025 0.00000 -0.09979 -0.09905 -2.17056 D13 2.17263 0.00054 0.00000 -0.09297 -0.09166 2.08097 D14 -1.11551 0.00157 0.00000 -0.04658 -0.04757 -1.16308 D15 2.21575 -0.00007 0.00000 -0.05377 -0.05404 2.16171 D16 0.06926 -0.00027 0.00000 -0.06701 -0.06639 0.00287 D17 -1.96979 0.00052 0.00000 -0.06018 -0.05900 -2.02879 D18 1.02525 0.00154 0.00000 -0.01380 -0.01491 1.01034 D19 -2.01736 -0.00036 0.00000 -0.08633 -0.08654 -2.10391 D20 2.11933 -0.00055 0.00000 -0.09956 -0.09890 2.02044 D21 0.08028 0.00024 0.00000 -0.09274 -0.09151 -0.01122 D22 3.07532 0.00126 0.00000 -0.04635 -0.04741 3.02791 D23 0.50198 -0.00017 0.00000 0.07994 0.07966 0.58163 D24 -3.03929 0.00070 0.00000 0.09346 0.09330 -2.94599 D25 -1.24504 0.00065 0.00000 0.06445 0.06414 -1.18090 D26 2.64520 -0.00008 0.00000 0.09311 0.09377 2.73898 D27 -0.89606 0.00078 0.00000 0.10663 0.10742 -0.78864 D28 0.89819 0.00073 0.00000 0.07762 0.07826 0.97645 D29 -1.62306 -0.00002 0.00000 0.09832 0.09831 -1.52475 D30 1.11886 0.00085 0.00000 0.11183 0.11195 1.23082 D31 2.91312 0.00080 0.00000 0.08282 0.08279 2.99591 D32 2.43884 -0.00218 0.00000 0.00821 0.00848 2.44732 D33 0.92565 -0.00069 0.00000 0.02809 0.02862 0.95427 D34 -2.05496 -0.00054 0.00000 0.07453 0.07221 -1.98274 D35 2.71504 0.00094 0.00000 0.09441 0.09236 2.80739 D36 -0.93765 -0.00085 0.00000 0.05576 0.05738 -0.88028 D37 -2.45085 0.00064 0.00000 0.07565 0.07752 -2.37333 D38 -0.56671 0.00005 0.00000 -0.03691 -0.03671 -0.60342 D39 2.73332 0.00058 0.00000 -0.02769 -0.02751 2.70581 D40 2.98505 -0.00044 0.00000 -0.04531 -0.04532 2.93973 D41 0.00190 0.00008 0.00000 -0.03608 -0.03613 -0.03423 D42 1.14577 -0.00060 0.00000 -0.01006 -0.01018 1.13559 D43 -1.83739 -0.00008 0.00000 -0.00084 -0.00098 -1.83837 D44 1.20428 -0.00085 0.00000 -0.02632 -0.02672 1.17756 D45 -1.77887 -0.00033 0.00000 -0.01710 -0.01752 -1.79640 D46 1.09880 0.00048 0.00000 0.01641 0.01662 1.11542 D47 3.05694 -0.00011 0.00000 0.00697 0.00691 3.06385 D48 -1.01448 -0.00006 0.00000 0.02313 0.02340 -0.99108 D49 0.94366 -0.00064 0.00000 0.01369 0.01369 0.95735 D50 -3.13111 -0.00066 0.00000 0.01155 0.01144 -3.11967 D51 -1.17297 -0.00125 0.00000 0.00212 0.00173 -1.17124 D52 -0.00071 0.00048 0.00000 0.00348 0.00303 0.00232 D53 -2.97330 0.00074 0.00000 0.00177 0.00163 -2.97167 D54 2.98267 0.00001 0.00000 -0.00529 -0.00569 2.97698 D55 0.01008 0.00026 0.00000 -0.00701 -0.00708 0.00299 D56 0.00126 -0.00021 0.00000 -0.01006 -0.01001 -0.00875 D57 -2.63709 -0.00033 0.00000 -0.03116 -0.03108 -2.66818 D58 3.13602 -0.00003 0.00000 -0.01584 -0.01585 3.12017 D59 0.49767 -0.00015 0.00000 -0.03694 -0.03692 0.46075 D60 -0.00959 0.00033 0.00000 0.01792 0.01789 0.00830 D61 3.13742 0.00019 0.00000 0.02250 0.02252 -3.12325 D62 1.90371 -0.00100 0.00000 -0.03425 -0.03410 1.86961 D63 0.00711 0.00000 0.00000 -0.00147 -0.00153 0.00558 D64 -2.63842 -0.00008 0.00000 -0.02683 -0.02679 -2.66521 D65 -1.77550 -0.00088 0.00000 -0.01299 -0.01284 -1.78834 D66 2.61109 0.00012 0.00000 0.01979 0.01973 2.63082 D67 -0.03444 0.00004 0.00000 -0.00557 -0.00553 -0.03997 D68 -1.96200 0.00002 0.00000 0.00565 0.00547 -1.95653 D69 1.18347 0.00017 0.00000 0.01947 0.01924 1.20272 D70 -0.01327 0.00020 0.00000 0.01252 0.01257 -0.00070 D71 3.13220 0.00036 0.00000 0.02633 0.02635 -3.12463 D72 2.67526 -0.00032 0.00000 0.02679 0.02706 2.70232 D73 -0.46245 -0.00017 0.00000 0.04061 0.04084 -0.42161 D74 -1.36088 0.00032 0.00000 -0.02863 -0.02885 -1.38973 D75 -2.25568 -0.00122 0.00000 -0.03287 -0.03267 -2.28835 D76 2.33140 0.00067 0.00000 -0.05025 -0.05059 2.28081 D77 1.43660 -0.00087 0.00000 -0.05449 -0.05442 1.38218 D78 0.01403 -0.00032 0.00000 -0.01881 -0.01883 -0.00481 D79 -3.13064 -0.00045 0.00000 -0.02973 -0.02970 3.12284 Item Value Threshold Converged? Maximum Force 0.008919 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.209636 0.001800 NO RMS Displacement 0.034964 0.001200 NO Predicted change in Energy=-1.117962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519858 -1.104367 2.146585 2 6 0 0.757302 -0.525654 2.648962 3 6 0 0.729165 0.990724 2.790340 4 6 0 -0.571155 1.596904 2.380952 5 6 0 -1.755349 0.895008 2.593155 6 6 0 -1.731482 -0.495384 2.471590 7 1 0 1.570567 1.446628 2.201624 8 1 0 1.610544 -0.839645 1.994043 9 1 0 0.963765 -0.986610 3.661216 10 1 0 -0.495567 -2.170090 1.864374 11 1 0 -0.586991 2.694885 2.279660 12 1 0 -2.713789 1.427251 2.694219 13 1 0 -2.669202 -1.071362 2.472807 14 1 0 0.908429 1.261734 3.862754 15 6 0 -1.632020 -0.696350 -0.433248 16 6 0 -0.327178 -0.294167 0.163615 17 6 0 -0.342792 1.109751 0.276453 18 6 0 -1.658477 1.574837 -0.242540 19 8 0 -2.409475 0.456669 -0.657537 20 1 0 0.561527 -0.914287 0.015587 21 1 0 0.527146 1.771461 0.267417 22 8 0 -2.188962 2.663981 -0.391066 23 8 0 -2.134757 -1.759193 -0.760836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489439 0.000000 3 C 2.522674 1.523215 0.000000 4 C 2.711904 2.518309 1.491941 0.000000 5 C 2.392355 2.887007 2.494164 1.392839 0.000000 6 C 1.394461 2.495279 2.892214 2.394210 1.395901 7 H 3.298557 2.179773 1.123562 2.154465 3.394009 8 H 2.152199 1.120505 2.182010 3.293369 3.833692 9 H 2.123467 1.131267 2.173318 3.266436 3.474885 10 H 1.102723 2.211205 3.513990 3.803000 3.393081 11 H 3.802174 3.509327 2.212967 1.102757 2.168616 12 H 3.394456 3.983009 3.471849 2.172049 1.100956 13 H 2.174211 3.474155 3.987722 3.395568 2.171687 14 H 3.253256 2.165846 1.120560 2.120671 2.973564 15 C 2.838824 3.903590 4.337388 3.782085 3.421512 16 C 2.150748 2.721513 3.109098 2.924424 3.058835 17 C 2.903629 3.084406 2.735487 2.172184 2.721863 18 C 3.765966 4.313795 3.903893 2.839976 2.917655 19 O 3.724323 4.682560 4.692987 3.729875 3.344700 20 H 2.397222 2.669088 3.369930 3.630978 3.909645 21 H 3.591361 3.316847 2.648680 2.388256 3.374464 22 O 4.840044 5.300568 4.629968 3.382312 3.496121 23 O 3.389659 4.638140 5.326814 4.855828 4.293948 6 7 8 9 10 6 C 0.000000 7 H 3.840289 0.000000 8 H 3.393480 2.296025 0.000000 9 H 2.986782 2.901597 1.794265 0.000000 10 H 2.168141 4.178910 2.494514 2.599792 0.000000 11 H 3.394777 2.493851 4.171766 4.226931 4.883523 12 H 2.170488 4.312625 4.932436 4.504022 4.306973 13 H 1.100487 4.938569 4.312672 3.823343 2.510395 14 H 3.462937 1.797767 2.898421 2.258037 4.212143 15 C 2.913480 4.668133 4.052962 4.856644 2.956772 16 C 2.709115 3.284095 2.720805 3.791994 2.537720 17 C 3.053448 2.735089 3.250505 4.190280 3.647217 18 C 3.414329 4.051802 4.638806 5.355042 4.451507 19 O 3.340287 4.999555 4.987169 5.666871 4.113750 20 H 3.386048 3.372067 2.240602 3.668465 2.472347 21 H 3.885662 2.221577 3.312532 4.394937 4.374019 22 O 4.287853 4.726315 5.692134 6.299801 5.596681 23 O 3.494055 5.725634 4.739431 5.454564 3.122100 11 12 13 14 15 11 H 0.000000 12 H 2.510384 0.000000 13 H 4.307845 2.508801 0.000000 14 H 2.606988 3.809638 4.491630 0.000000 15 C 4.466814 3.932042 3.108301 5.361307 0.000000 16 C 3.671454 3.881127 3.379568 4.198950 1.490172 17 C 2.566148 3.401180 3.872132 3.801344 2.329761 18 C 2.960419 3.124102 3.923906 4.851853 2.279333 19 O 4.118031 3.502699 3.493049 5.664772 1.408614 20 H 4.412623 4.835863 4.062046 4.433521 2.249578 21 H 2.478534 4.063436 4.812695 3.651254 3.353061 22 O 3.114489 3.365104 4.731299 5.445651 3.406433 23 O 5.610615 4.735621 3.348908 6.305916 1.220530 16 17 18 19 20 16 C 0.000000 17 C 1.408532 0.000000 18 C 2.330342 1.488853 0.000000 19 O 2.360933 2.360091 1.409440 0.000000 20 H 1.093736 2.232169 3.345263 3.340579 0.000000 21 H 2.237736 1.093039 2.252923 3.347829 2.697748 22 O 3.539004 2.503908 1.220537 2.234247 4.531508 23 O 2.503649 3.538071 3.407526 2.235215 2.930298 21 22 23 21 H 0.000000 22 O 2.933843 0.000000 23 O 4.539664 4.438935 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 -1.295099 1.361831 0.287038 2 6 0 -2.390068 0.771963 -0.532429 3 6 0 -2.411849 -0.751050 -0.520729 4 6 0 -1.318728 -1.349943 0.299211 5 6 0 -0.875235 -0.690237 1.442934 6 6 0 -0.860892 0.705583 1.438265 7 1 0 -2.365538 -1.143516 -1.572498 8 1 0 -2.335975 1.152284 -1.585027 9 1 0 -3.369516 1.157948 -0.118347 10 1 0 -1.130451 2.446335 0.174162 11 1 0 -1.167886 -2.437014 0.191528 12 1 0 -0.399524 -1.247740 2.264514 13 1 0 -0.372237 1.260886 2.253082 14 1 0 -3.387544 -1.099888 -0.094132 15 6 0 1.485639 1.130745 -0.235471 16 6 0 0.287536 0.710157 -1.015385 17 6 0 0.276578 -0.698311 -1.023196 18 6 0 1.461793 -1.148452 -0.242607 19 8 0 2.163921 -0.017000 0.219293 20 1 0 -0.115136 1.357468 -1.799669 21 1 0 -0.163467 -1.339833 -1.791013 22 8 0 1.936819 -2.233392 0.052294 23 8 0 1.980412 2.205311 0.064865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573575 0.8527695 0.6482301 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 468.2153982237 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000637 -0.001749 0.008286 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) = -0.513743136306E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577151 -0.000529391 -0.001332975 2 6 0.001362807 -0.001552592 0.004237273 3 6 -0.000732924 -0.000982336 -0.004406136 4 6 0.001503589 0.000088400 0.000241406 5 6 -0.001210627 0.001096740 -0.000408358 6 6 0.000695946 -0.000804793 -0.000149452 7 1 -0.000531665 -0.000311010 0.000233270 8 1 0.000542726 0.000393028 -0.001471374 9 1 -0.001115212 0.001384451 -0.002067622 10 1 -0.000176078 -0.000021647 0.000677569 11 1 -0.000271710 -0.000456849 0.000209536 12 1 0.000086677 -0.000016328 -0.000279618 13 1 0.000053114 -0.000019220 0.000005951 14 1 0.000293102 0.000986354 0.003048286 15 6 0.000034616 0.000071363 0.000187826 16 6 0.000533394 0.000134759 -0.000402171 17 6 -0.000749073 0.001122261 0.002235089 18 6 0.000574641 -0.000168042 -0.000622217 19 8 0.000092528 -0.000188070 0.000365323 20 1 -0.000231685 -0.000103159 0.000356665 21 1 -0.000150185 -0.000316113 -0.001079631 22 8 0.000009085 0.000079614 0.000304349 23 8 -0.000035913 0.000112578 0.000117010 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406136 RMS 0.001099650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003202757 RMS 0.000454138 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 20 21 25 27 28 29 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 --- -0.04548 0.00077 0.00566 0.01063 0.01125 Eigenvalues --- 0.01246 0.01567 0.01761 0.02081 0.02312 Eigenvalues --- 0.02498 0.02643 0.02895 0.02942 0.03293 Eigenvalues --- 0.03555 0.04105 0.04593 0.05336 0.05634 Eigenvalues --- 0.06050 0.06973 0.07484 0.07687 0.07850 Eigenvalues --- 0.08560 0.09390 0.10492 0.10990 0.11287 Eigenvalues --- 0.12004 0.12714 0.14467 0.16118 0.17359 Eigenvalues --- 0.18132 0.19057 0.23429 0.25057 0.27984 Eigenvalues --- 0.29657 0.30680 0.31091 0.32995 0.34044 Eigenvalues --- 0.34462 0.35146 0.36018 0.36671 0.36843 Eigenvalues --- 0.37940 0.38823 0.41518 0.43521 0.47754 Eigenvalues --- 0.49411 0.52058 0.69047 0.76841 0.81185 Eigenvalues --- 1.18937 1.19999 1.44134 Eigenvectors required to have negative eigenvalues: R13 D64 D23 D38 D66 1 -0.44468 0.21873 0.21004 -0.20271 -0.19293 D7 D57 D72 D39 D1 1 0.19117 0.17355 -0.17030 -0.16457 -0.16447 RFO step: Lambda0=1.308522446D-06 Lambda=-2.30074298D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00866234 RMS(Int)= 0.00006757 Iteration 2 RMS(Cart)= 0.00007860 RMS(Int)= 0.00002137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81463 0.00066 0.00000 0.00324 0.00323 2.81786 R2 2.63515 -0.00019 0.00000 -0.00262 -0.00263 2.63252 R3 2.08384 -0.00016 0.00000 -0.00060 -0.00060 2.08325 R4 2.87846 0.00008 0.00000 -0.00023 -0.00023 2.87823 R5 2.11745 0.00116 0.00000 0.00518 0.00518 2.12262 R6 2.13779 -0.00262 0.00000 -0.01137 -0.01137 2.12642 R7 2.81936 -0.00057 0.00000 -0.00393 -0.00390 2.81545 R8 2.12323 -0.00065 0.00000 -0.00354 -0.00354 2.11968 R9 2.11755 0.00320 0.00000 0.01348 0.01348 2.13103 R10 5.00528 -0.00017 0.00000 0.02152 0.02151 5.02679 R11 2.63208 0.00047 0.00000 0.00118 0.00118 2.63326 R12 2.08391 -0.00041 0.00000 -0.00219 -0.00219 2.08172 R13 4.10483 -0.00149 0.00000 -0.01584 -0.01585 4.08898 R14 4.51315 -0.00003 0.00000 0.00376 0.00375 4.51690 R15 2.63787 0.00108 0.00000 0.00466 0.00466 2.64253 R16 2.08051 -0.00011 0.00000 -0.00097 -0.00097 2.07953 R17 2.07962 -0.00004 0.00000 0.00025 0.00025 2.07987 R18 4.68375 0.00012 0.00000 -0.00573 -0.00571 4.67804 R19 2.81602 -0.00020 0.00000 -0.00144 -0.00144 2.81458 R20 2.66189 -0.00012 0.00000 0.00083 0.00081 2.66271 R21 2.30647 -0.00011 0.00000 0.00002 0.00002 2.30649 R22 2.66174 -0.00013 0.00000 0.00017 0.00018 2.66192 R23 2.06686 -0.00018 0.00000 -0.00133 -0.00133 2.06553 R24 2.81352 -0.00061 0.00000 0.00070 0.00071 2.81423 R25 2.06554 -0.00040 0.00000 -0.00115 -0.00115 2.06440 R26 2.66345 -0.00006 0.00000 -0.00106 -0.00107 2.66238 R27 2.30648 0.00003 0.00000 0.00007 0.00007 2.30655 A1 2.09065 -0.00029 0.00000 0.00296 0.00292 2.09357 A2 2.02967 0.00023 0.00000 -0.00088 -0.00085 2.02882 A3 2.09538 0.00000 0.00000 -0.00223 -0.00221 2.09316 A4 1.98479 0.00004 0.00000 -0.00140 -0.00144 1.98335 A5 1.92509 -0.00007 0.00000 -0.00007 -0.00010 1.92500 A6 1.87547 0.00009 0.00000 -0.00043 -0.00042 1.87505 A7 1.92546 -0.00031 0.00000 -0.00899 -0.00900 1.91647 A8 1.90282 -0.00026 0.00000 0.00169 0.00172 1.90454 A9 1.84402 0.00056 0.00000 0.01042 0.01042 1.85445 A10 1.97698 0.00034 0.00000 0.00475 0.00473 1.98171 A11 1.91929 -0.00018 0.00000 0.00235 0.00229 1.92157 A12 1.90354 -0.00003 0.00000 -0.00274 -0.00274 1.90080 A13 1.77873 0.00003 0.00000 0.00669 0.00668 1.78542 A14 1.92202 -0.00001 0.00000 0.00460 0.00459 1.92661 A15 1.87945 -0.00018 0.00000 -0.00664 -0.00663 1.87281 A16 1.85826 0.00004 0.00000 -0.00310 -0.00307 1.85519 A17 0.97450 0.00000 0.00000 0.01107 0.01108 0.98558 A18 2.59156 -0.00001 0.00000 -0.00211 -0.00219 2.58937 A19 2.08800 0.00014 0.00000 0.00207 0.00206 2.09006 A20 2.02892 0.00021 0.00000 0.00013 0.00014 2.02905 A21 1.65399 -0.00018 0.00000 0.00414 0.00416 1.65815 A22 2.09848 -0.00024 0.00000 -0.00278 -0.00278 2.09570 A23 1.69509 -0.00028 0.00000 -0.00115 -0.00115 1.69394 A24 2.16838 -0.00038 0.00000 -0.00216 -0.00222 2.16616 A25 1.70703 0.00017 0.00000 -0.00132 -0.00134 1.70569 A26 2.06478 -0.00037 0.00000 -0.00312 -0.00313 2.06165 A27 2.10658 0.00015 0.00000 0.00259 0.00259 2.10917 A28 2.09949 0.00022 0.00000 0.00074 0.00074 2.10023 A29 2.06025 0.00032 0.00000 0.00498 0.00496 2.06521 A30 2.10838 -0.00023 0.00000 -0.00233 -0.00232 2.10606 A31 2.10210 -0.00007 0.00000 -0.00199 -0.00199 2.10011 A32 1.90302 0.00001 0.00000 -0.00011 -0.00011 1.90291 A33 2.35068 0.00005 0.00000 0.00133 0.00133 2.35201 A34 2.02943 -0.00006 0.00000 -0.00122 -0.00122 2.02820 A35 1.86647 -0.00021 0.00000 0.00078 0.00077 1.86724 A36 2.09932 0.00007 0.00000 0.00061 0.00053 2.09985 A37 2.19564 0.00027 0.00000 0.00611 0.00607 2.20171 A38 1.87791 -0.00057 0.00000 -0.00304 -0.00304 1.87487 A39 1.74646 -0.00031 0.00000 0.00937 0.00939 1.75586 A40 1.86840 0.00031 0.00000 -0.00095 -0.00097 1.86743 A41 2.20672 0.00003 0.00000 -0.00172 -0.00176 2.20495 A42 2.10753 -0.00036 0.00000 -0.00520 -0.00531 2.10222 A43 1.90252 -0.00015 0.00000 0.00052 0.00052 1.90304 A44 2.35357 -0.00011 0.00000 -0.00259 -0.00260 2.35098 A45 2.02697 0.00026 0.00000 0.00215 0.00214 2.02912 A46 1.88433 0.00004 0.00000 -0.00023 -0.00024 1.88408 A47 0.89025 -0.00012 0.00000 -0.00312 -0.00312 0.88713 A48 1.44485 -0.00087 0.00000 -0.01305 -0.01303 1.43182 A49 1.43142 -0.00064 0.00000 -0.00622 -0.00625 1.42516 D1 -0.56223 0.00003 0.00000 0.01744 0.01743 -0.54480 D2 -2.73586 0.00047 0.00000 0.03047 0.03047 -2.70539 D3 1.54538 -0.00021 0.00000 0.01840 0.01839 1.56377 D4 2.96529 0.00020 0.00000 0.01837 0.01836 2.98365 D5 0.79167 0.00063 0.00000 0.03139 0.03140 0.82306 D6 -1.21029 -0.00005 0.00000 0.01933 0.01932 -1.19097 D7 0.59287 -0.00017 0.00000 -0.01206 -0.01208 0.58079 D8 -2.71696 -0.00010 0.00000 -0.00783 -0.00784 -2.72480 D9 -2.94926 -0.00029 0.00000 -0.01266 -0.01268 -2.96194 D10 0.02410 -0.00022 0.00000 -0.00843 -0.00844 0.01566 D11 -0.01171 0.00022 0.00000 -0.00969 -0.00970 -0.02142 D12 -2.17056 0.00012 0.00000 -0.02092 -0.02094 -2.19150 D13 2.08097 0.00019 0.00000 -0.01693 -0.01696 2.06401 D14 -1.16308 0.00012 0.00000 -0.00711 -0.00711 -1.17019 D15 2.16171 -0.00009 0.00000 -0.01793 -0.01791 2.14380 D16 0.00287 -0.00019 0.00000 -0.02915 -0.02916 -0.02629 D17 -2.02879 -0.00012 0.00000 -0.02516 -0.02517 -2.05396 D18 1.01034 -0.00019 0.00000 -0.01534 -0.01532 0.99502 D19 -2.10391 0.00026 0.00000 -0.00944 -0.00943 -2.11334 D20 2.02044 0.00016 0.00000 -0.02066 -0.02068 1.99976 D21 -0.01122 0.00023 0.00000 -0.01668 -0.01669 -0.02791 D22 3.02791 0.00016 0.00000 -0.00685 -0.00684 3.02107 D23 0.58163 -0.00028 0.00000 -0.00086 -0.00086 0.58077 D24 -2.94599 -0.00002 0.00000 -0.00307 -0.00308 -2.94907 D25 -1.18090 0.00013 0.00000 -0.00239 -0.00241 -1.18330 D26 2.73898 -0.00027 0.00000 0.00916 0.00916 2.74813 D27 -0.78864 -0.00001 0.00000 0.00694 0.00694 -0.78171 D28 0.97645 0.00013 0.00000 0.00763 0.00761 0.98406 D29 -1.52475 -0.00033 0.00000 0.00419 0.00421 -1.52054 D30 1.23082 -0.00007 0.00000 0.00197 0.00199 1.23280 D31 2.99591 0.00008 0.00000 0.00265 0.00266 2.99857 D32 2.44732 0.00026 0.00000 0.00350 0.00348 2.45080 D33 0.95427 0.00037 0.00000 0.00085 0.00085 0.95512 D34 -1.98274 0.00002 0.00000 0.00227 0.00230 -1.98044 D35 2.80739 0.00014 0.00000 -0.00037 -0.00033 2.80706 D36 -0.88028 0.00014 0.00000 0.02195 0.02192 -0.85835 D37 -2.37333 0.00025 0.00000 0.01930 0.01929 -2.35404 D38 -0.60342 0.00030 0.00000 0.00766 0.00766 -0.59576 D39 2.70581 0.00026 0.00000 0.00620 0.00620 2.71201 D40 2.93973 -0.00008 0.00000 0.00926 0.00927 2.94900 D41 -0.03423 -0.00012 0.00000 0.00780 0.00780 -0.02643 D42 1.13559 -0.00005 0.00000 0.01229 0.01231 1.14790 D43 -1.83837 -0.00008 0.00000 0.01083 0.01085 -1.82752 D44 1.17756 0.00020 0.00000 0.01907 0.01905 1.19661 D45 -1.79640 0.00016 0.00000 0.01761 0.01759 -1.77881 D46 1.11542 -0.00020 0.00000 -0.00856 -0.00858 1.10684 D47 3.06385 -0.00017 0.00000 -0.00671 -0.00674 3.05710 D48 -0.99108 -0.00027 0.00000 -0.01129 -0.01130 -1.00238 D49 0.95735 -0.00024 0.00000 -0.00944 -0.00947 0.94788 D50 -3.11967 0.00001 0.00000 -0.00783 -0.00784 -3.12751 D51 -1.17124 0.00004 0.00000 -0.00598 -0.00601 -1.17725 D52 0.00232 -0.00015 0.00000 -0.00054 -0.00054 0.00178 D53 -2.97167 -0.00020 0.00000 -0.00473 -0.00473 -2.97640 D54 2.97698 -0.00012 0.00000 0.00110 0.00110 2.97808 D55 0.00299 -0.00017 0.00000 -0.00308 -0.00309 -0.00009 D56 -0.00875 0.00006 0.00000 0.00099 0.00100 -0.00775 D57 -2.66818 -0.00026 0.00000 -0.01447 -0.01443 -2.68261 D58 3.12017 0.00020 0.00000 0.00050 0.00049 3.12066 D59 0.46075 -0.00012 0.00000 -0.01496 -0.01494 0.44581 D60 0.00830 -0.00001 0.00000 0.00299 0.00298 0.01128 D61 -3.12325 -0.00013 0.00000 0.00336 0.00337 -3.11989 D62 1.86961 -0.00053 0.00000 0.00458 0.00459 1.87420 D63 0.00558 -0.00008 0.00000 -0.00432 -0.00433 0.00125 D64 -2.66521 0.00005 0.00000 0.01427 0.01429 -2.65092 D65 -1.78834 -0.00027 0.00000 0.01905 0.01907 -1.76926 D66 2.63082 0.00019 0.00000 0.01014 0.01015 2.64097 D67 -0.03997 0.00031 0.00000 0.02874 0.02877 -0.01120 D68 -1.95653 0.00072 0.00000 0.00617 0.00618 -1.95036 D69 1.20272 0.00036 0.00000 -0.00003 -0.00004 1.20268 D70 -0.00070 0.00007 0.00000 0.00633 0.00634 0.00564 D71 -3.12463 -0.00029 0.00000 0.00012 0.00012 -3.12451 D72 2.70232 0.00006 0.00000 -0.00995 -0.00991 2.69241 D73 -0.42161 -0.00030 0.00000 -0.01616 -0.01613 -0.43774 D74 -1.38973 0.00021 0.00000 -0.00304 -0.00303 -1.39276 D75 -2.28835 0.00023 0.00000 -0.00123 -0.00123 -2.28958 D76 2.28081 0.00017 0.00000 0.01668 0.01664 2.29745 D77 1.38218 0.00020 0.00000 0.01849 0.01845 1.40063 D78 -0.00481 -0.00004 0.00000 -0.00569 -0.00569 -0.01050 D79 3.12284 0.00025 0.00000 -0.00084 -0.00082 3.12203 Item Value Threshold Converged? Maximum Force 0.003203 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.051360 0.001800 NO RMS Displacement 0.008668 0.001200 NO Predicted change in Energy=-1.161505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523368 -1.112366 2.155964 2 6 0 0.759329 -0.531598 2.646792 3 6 0 0.729143 0.984752 2.786735 4 6 0 -0.567401 1.594433 2.378093 5 6 0 -1.755751 0.897537 2.587617 6 6 0 -1.731973 -0.495827 2.471873 7 1 0 1.575150 1.442033 2.209369 8 1 0 1.606726 -0.834992 1.974820 9 1 0 0.974427 -0.990294 3.651544 10 1 0 -0.504369 -2.182425 1.891552 11 1 0 -0.580711 2.691622 2.280527 12 1 0 -2.713498 1.431065 2.682710 13 1 0 -2.671034 -1.069859 2.475064 14 1 0 0.901137 1.255453 3.867858 15 6 0 -1.626531 -0.694043 -0.432192 16 6 0 -0.324630 -0.285565 0.164923 17 6 0 -0.346616 1.118270 0.278917 18 6 0 -1.662567 1.577077 -0.246026 19 8 0 -2.409549 0.455569 -0.657319 20 1 0 0.563856 -0.907600 0.029329 21 1 0 0.520026 1.783024 0.257907 22 8 0 -2.195277 2.665066 -0.395372 23 8 0 -2.125127 -1.758607 -0.760560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491146 0.000000 3 C 2.522808 1.523093 0.000000 4 C 2.716255 2.520401 1.489874 0.000000 5 C 2.396831 2.893364 2.494384 1.393464 0.000000 6 C 1.393069 2.497691 2.889350 2.394621 1.398365 7 H 3.306295 2.179936 1.121688 2.154580 3.396240 8 H 2.155703 1.123244 2.177344 3.285052 3.831897 9 H 2.120153 1.125253 2.169992 3.267985 3.485645 10 H 1.102407 2.211911 3.514813 3.808589 3.396561 11 H 3.806459 3.509844 2.210287 1.101599 2.166510 12 H 3.397524 3.989218 3.473009 2.173755 1.100442 13 H 2.171659 3.476580 3.984943 3.396046 2.172799 14 H 3.250594 2.169023 1.127692 2.119177 2.970888 15 C 2.844382 3.898571 4.327705 3.775788 3.416002 16 C 2.165027 2.719407 3.098070 2.914009 3.052423 17 C 2.920665 3.090633 2.732075 2.163797 2.713758 18 C 3.781592 4.322094 3.907527 2.843535 2.915475 19 O 3.732380 4.683315 4.689661 3.728839 3.339520 20 H 2.397199 2.651547 3.348373 3.613392 3.896657 21 H 3.615879 3.334894 2.660064 2.390241 3.375026 22 O 4.855264 5.310661 4.636970 3.389446 3.495077 23 O 3.389598 4.629869 5.315654 4.849797 4.289735 6 7 8 9 10 6 C 0.000000 7 H 3.842040 0.000000 8 H 3.392493 2.289291 0.000000 9 H 2.993446 2.890839 1.798701 0.000000 10 H 2.165270 4.190716 2.505840 2.589514 0.000000 11 H 3.394385 2.492844 4.161171 4.225476 4.890139 12 H 2.172730 4.314704 4.929550 4.516902 4.308537 13 H 1.100618 4.940675 4.313310 3.831426 2.504542 14 H 3.456735 1.799914 2.907131 2.257331 4.207165 15 C 2.912731 4.668128 4.033301 4.850736 2.978979 16 C 2.710506 3.282304 2.703282 3.786913 2.571309 17 C 3.055091 2.743110 3.241429 4.191158 3.676965 18 C 3.418878 4.065712 4.630175 5.360614 4.477111 19 O 3.340076 5.006879 4.972341 5.666402 4.133457 20 H 3.377338 3.360962 2.208571 3.646347 2.496830 21 H 3.894395 2.244497 3.314018 4.406194 4.409419 22 O 4.292667 4.743058 5.685371 6.307631 5.620263 23 O 3.492536 5.723340 4.718272 5.446485 3.136906 11 12 13 14 15 11 H 0.000000 12 H 2.509888 0.000000 13 H 4.307672 2.509888 0.000000 14 H 2.603473 3.808018 4.484123 0.000000 15 C 4.462657 3.924308 3.111971 5.355377 0.000000 16 C 3.661284 3.872048 3.384890 4.193920 1.489411 17 C 2.556693 3.387948 3.874777 3.802131 2.329879 18 C 2.965821 3.115007 3.927800 4.857990 2.279022 19 O 4.120136 3.492816 3.493870 5.663716 1.409045 20 H 4.396854 4.821912 4.058629 4.418921 2.248645 21 H 2.475513 4.056997 4.820539 3.668150 3.349597 22 O 3.125374 3.356471 4.734492 5.454348 3.407116 23 O 5.606957 4.730359 3.352858 6.298022 1.220541 16 17 18 19 20 16 C 0.000000 17 C 1.408628 0.000000 18 C 2.329892 1.489227 0.000000 19 O 2.360562 2.360383 1.408873 0.000000 20 H 1.093033 2.235040 3.347597 3.342283 0.000000 21 H 2.236326 1.092431 2.249461 3.343977 2.700672 22 O 3.538287 2.502956 1.220575 2.235264 4.533997 23 O 2.503629 3.538367 3.406684 2.234755 2.928953 21 22 23 21 H 0.000000 22 O 2.928760 0.000000 23 O 4.536216 4.439275 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 -1.312160 1.359012 0.295800 2 6 0 -2.395827 0.759536 -0.534749 3 6 0 -2.403478 -0.763483 -0.521877 4 6 0 -1.308314 -1.357240 0.295310 5 6 0 -0.865203 -0.698747 1.440639 6 6 0 -0.866637 0.699617 1.439194 7 1 0 -2.365939 -1.158001 -1.571225 8 1 0 -2.326567 1.130852 -1.592579 9 1 0 -3.376694 1.136495 -0.132261 10 1 0 -1.168010 2.447500 0.197231 11 1 0 -1.153586 -2.442609 0.187824 12 1 0 -0.380599 -1.253182 2.258402 13 1 0 -0.383138 1.256704 2.256043 14 1 0 -3.379687 -1.120327 -0.084421 15 6 0 1.472863 1.139954 -0.239150 16 6 0 0.279918 0.703624 -1.016867 17 6 0 0.282444 -0.705000 -1.018497 18 6 0 1.475761 -1.139066 -0.240433 19 8 0 2.163560 0.000955 0.220227 20 1 0 -0.138012 1.348535 -1.794135 21 1 0 -0.140608 -1.352133 -1.790281 22 8 0 1.961000 -2.219057 0.056153 23 8 0 1.957519 2.220217 0.057266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567805 0.8528024 0.6480129 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 468.1781270568 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000499 -0.000078 -0.003951 Ang= 0.46 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) = -0.514525749213E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.000010060 0.001025942 0.000360072 2 6 0.000375380 -0.000095553 -0.000474997 3 6 0.000040830 -0.000470725 0.001429804 4 6 -0.001037671 -0.000314120 0.000336557 5 6 0.000830939 -0.000781939 -0.000669151 6 6 0.000481159 0.000483412 0.000221593 7 1 -0.000067202 -0.000013663 -0.000552525 8 1 -0.000587799 -0.000129439 0.000045706 9 1 0.000000082 -0.000078228 0.000595269 10 1 0.000106763 0.000246066 -0.000388295 11 1 -0.000182095 0.000509747 0.000154867 12 1 0.000030224 0.000036637 -0.000255907 13 1 -0.000037806 0.000113822 -0.000100946 14 1 -0.000091286 -0.000031720 -0.000660170 15 6 -0.000091646 0.000031545 0.000214116 16 6 0.000024311 0.000467208 -0.000931262 17 6 -0.000205841 -0.001019932 0.000337581 18 6 -0.000092032 0.000051586 0.000380654 19 8 0.000097856 0.000067077 0.000015494 20 1 0.000030099 -0.000007182 0.000097812 21 1 0.000428983 -0.000002268 -0.000288195 22 8 -0.000041928 -0.000135811 0.000004052 23 8 -0.000001263 0.000047538 0.000127870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429804 RMS 0.000422466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162380 RMS 0.000235456 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 20 21 25 27 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04524 0.00023 0.00475 0.00932 0.01187 Eigenvalues --- 0.01242 0.01597 0.01719 0.02038 0.02326 Eigenvalues --- 0.02526 0.02650 0.02898 0.02940 0.03450 Eigenvalues --- 0.03728 0.04086 0.04599 0.05323 0.05677 Eigenvalues --- 0.06083 0.06976 0.07575 0.07697 0.07861 Eigenvalues --- 0.08587 0.09393 0.10498 0.10991 0.11298 Eigenvalues --- 0.11985 0.12714 0.14423 0.16100 0.17356 Eigenvalues --- 0.18218 0.19036 0.23093 0.25091 0.28309 Eigenvalues --- 0.29648 0.30624 0.31142 0.32976 0.34063 Eigenvalues --- 0.34406 0.35146 0.36020 0.36672 0.36846 Eigenvalues --- 0.37952 0.38788 0.41518 0.43454 0.47768 Eigenvalues --- 0.49401 0.52035 0.69098 0.76923 0.81316 Eigenvalues --- 1.18931 1.19997 1.43790 Eigenvectors required to have negative eigenvalues: R13 D64 D38 D23 D66 1 -0.43566 0.21486 -0.20255 0.20187 -0.20147 D7 D57 D1 D59 D39 1 0.19490 0.18251 -0.17614 0.17124 -0.16588 RFO step: Lambda0=1.300146471D-06 Lambda=-5.04484550D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01000326 RMS(Int)= 0.00008489 Iteration 2 RMS(Cart)= 0.00009210 RMS(Int)= 0.00003120 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81786 -0.00065 0.00000 -0.00017 -0.00018 2.81767 R2 2.63252 -0.00062 0.00000 0.00086 0.00087 2.63339 R3 2.08325 -0.00014 0.00000 0.00005 0.00005 2.08329 R4 2.87823 -0.00041 0.00000 -0.00012 -0.00014 2.87809 R5 2.12262 -0.00044 0.00000 -0.00099 -0.00099 2.12163 R6 2.12642 0.00056 0.00000 0.00136 0.00136 2.12778 R7 2.81545 0.00023 0.00000 0.00052 0.00049 2.81594 R8 2.11968 0.00023 0.00000 0.00116 0.00116 2.12085 R9 2.13103 -0.00065 0.00000 -0.00157 -0.00157 2.12946 R10 5.02679 0.00014 0.00000 -0.00671 -0.00676 5.02003 R11 2.63326 -0.00107 0.00000 -0.00112 -0.00111 2.63216 R12 2.08172 0.00029 0.00000 0.00076 0.00076 2.08248 R13 4.08898 -0.00023 0.00000 0.00992 0.00994 4.09892 R14 4.51690 0.00001 0.00000 0.00445 0.00448 4.52138 R15 2.64253 -0.00116 0.00000 -0.00178 -0.00175 2.64077 R16 2.07953 -0.00003 0.00000 0.00024 0.00024 2.07977 R17 2.07987 -0.00003 0.00000 -0.00006 -0.00006 2.07980 R18 4.67804 0.00025 0.00000 0.00793 0.00795 4.68599 R19 2.81458 -0.00011 0.00000 0.00059 0.00059 2.81517 R20 2.66271 -0.00010 0.00000 -0.00043 -0.00043 2.66228 R21 2.30649 -0.00008 0.00000 -0.00001 -0.00001 2.30648 R22 2.66192 -0.00041 0.00000 0.00018 0.00018 2.66210 R23 2.06553 0.00002 0.00000 0.00047 0.00047 2.06600 R24 2.81423 -0.00003 0.00000 -0.00076 -0.00077 2.81347 R25 2.06440 0.00040 0.00000 -0.00038 -0.00037 2.06403 R26 2.66238 -0.00015 0.00000 0.00057 0.00057 2.66295 R27 2.30655 -0.00010 0.00000 -0.00002 -0.00002 2.30653 A1 2.09357 0.00048 0.00000 -0.00223 -0.00228 2.09129 A2 2.02882 -0.00028 0.00000 0.00010 0.00012 2.02894 A3 2.09316 -0.00014 0.00000 -0.00004 -0.00002 2.09314 A4 1.98335 -0.00047 0.00000 -0.00130 -0.00141 1.98194 A5 1.92500 -0.00021 0.00000 -0.00383 -0.00380 1.92120 A6 1.87505 0.00031 0.00000 0.00109 0.00114 1.87619 A7 1.91647 0.00034 0.00000 0.00337 0.00340 1.91987 A8 1.90454 0.00005 0.00000 0.00004 0.00007 1.90460 A9 1.85445 0.00000 0.00000 0.00074 0.00072 1.85517 A10 1.98171 -0.00008 0.00000 -0.00020 -0.00031 1.98140 A11 1.92157 -0.00008 0.00000 -0.00039 -0.00029 1.92128 A12 1.90080 0.00013 0.00000 0.00121 0.00118 1.90198 A13 1.78542 -0.00018 0.00000 0.01083 0.01081 1.79622 A14 1.92661 -0.00009 0.00000 -0.00276 -0.00280 1.92380 A15 1.87281 0.00006 0.00000 0.00094 0.00109 1.87390 A16 1.85519 0.00007 0.00000 0.00143 0.00136 1.85656 A17 0.98558 -0.00005 0.00000 -0.01434 -0.01434 0.97124 A18 2.58937 0.00004 0.00000 -0.01348 -0.01349 2.57587 A19 2.09006 0.00015 0.00000 0.00443 0.00439 2.09445 A20 2.02905 -0.00004 0.00000 -0.00073 -0.00073 2.02833 A21 1.65815 0.00006 0.00000 -0.00614 -0.00615 1.65200 A22 2.09570 -0.00003 0.00000 -0.00106 -0.00105 2.09465 A23 1.69394 -0.00041 0.00000 -0.00372 -0.00369 1.69025 A24 2.16616 -0.00031 0.00000 -0.00461 -0.00459 2.16158 A25 1.70569 0.00015 0.00000 0.00318 0.00317 1.70886 A26 2.06165 0.00002 0.00000 0.00066 0.00063 2.06229 A27 2.10917 -0.00010 0.00000 -0.00082 -0.00081 2.10836 A28 2.10023 0.00006 0.00000 0.00030 0.00031 2.10055 A29 2.06521 -0.00004 0.00000 -0.00184 -0.00187 2.06334 A30 2.10606 0.00013 0.00000 0.00100 0.00101 2.10706 A31 2.10011 -0.00011 0.00000 0.00039 0.00040 2.10051 A32 1.90291 -0.00002 0.00000 -0.00001 0.00000 1.90291 A33 2.35201 -0.00001 0.00000 -0.00043 -0.00043 2.35158 A34 2.02820 0.00003 0.00000 0.00045 0.00045 2.02865 A35 1.86724 0.00006 0.00000 -0.00032 -0.00032 1.86692 A36 2.09985 0.00008 0.00000 0.00064 0.00063 2.10048 A37 2.20171 -0.00003 0.00000 -0.00289 -0.00289 2.19882 A38 1.87487 0.00023 0.00000 -0.00120 -0.00121 1.87366 A39 1.75586 -0.00033 0.00000 0.00238 0.00238 1.75824 A40 1.86743 0.00000 0.00000 0.00036 0.00036 1.86779 A41 2.20495 -0.00005 0.00000 -0.00086 -0.00087 2.20408 A42 2.10222 0.00008 0.00000 0.00125 0.00126 2.10348 A43 1.90304 0.00000 0.00000 -0.00009 -0.00010 1.90295 A44 2.35098 0.00011 0.00000 0.00089 0.00089 2.35187 A45 2.02912 -0.00011 0.00000 -0.00081 -0.00081 2.02831 A46 1.88408 -0.00005 0.00000 0.00008 0.00008 1.88417 A47 0.88713 0.00005 0.00000 0.00015 0.00014 0.88727 A48 1.43182 -0.00008 0.00000 0.00064 0.00063 1.43245 A49 1.42516 -0.00007 0.00000 0.00398 0.00396 1.42913 D1 -0.54480 -0.00007 0.00000 -0.02382 -0.02381 -0.56861 D2 -2.70539 -0.00001 0.00000 -0.02433 -0.02431 -2.72970 D3 1.56377 -0.00008 0.00000 -0.02382 -0.02382 1.53995 D4 2.98365 -0.00019 0.00000 -0.01792 -0.01792 2.96573 D5 0.82306 -0.00014 0.00000 -0.01843 -0.01842 0.80464 D6 -1.19097 -0.00020 0.00000 -0.01792 -0.01793 -1.20890 D7 0.58079 0.00017 0.00000 0.00926 0.00923 0.59003 D8 -2.72480 -0.00002 0.00000 0.00613 0.00611 -2.71868 D9 -2.96194 0.00028 0.00000 0.00314 0.00314 -2.95880 D10 0.01566 0.00009 0.00000 0.00002 0.00001 0.01568 D11 -0.02142 0.00009 0.00000 0.02822 0.02819 0.00677 D12 -2.19150 0.00033 0.00000 0.03232 0.03234 -2.15916 D13 2.06401 0.00021 0.00000 0.03012 0.03018 2.09420 D14 -1.17019 0.00022 0.00000 0.02023 0.02020 -1.14999 D15 2.14380 -0.00026 0.00000 0.02484 0.02479 2.16859 D16 -0.02629 -0.00002 0.00000 0.02893 0.02894 0.00265 D17 -2.05396 -0.00014 0.00000 0.02673 0.02679 -2.02718 D18 0.99502 -0.00013 0.00000 0.01684 0.01681 1.01183 D19 -2.11334 -0.00004 0.00000 0.02765 0.02762 -2.08572 D20 1.99976 0.00020 0.00000 0.03174 0.03177 2.03153 D21 -0.02791 0.00008 0.00000 0.02954 0.02961 0.00170 D22 3.02107 0.00009 0.00000 0.01965 0.01963 3.04070 D23 0.58077 -0.00013 0.00000 -0.02144 -0.02145 0.55933 D24 -2.94907 0.00009 0.00000 -0.01456 -0.01455 -2.96362 D25 -1.18330 0.00028 0.00000 -0.01429 -0.01429 -1.19760 D26 2.74813 -0.00037 0.00000 -0.02425 -0.02424 2.72389 D27 -0.78171 -0.00015 0.00000 -0.01738 -0.01735 -0.79905 D28 0.98406 0.00004 0.00000 -0.01711 -0.01709 0.96697 D29 -1.52054 -0.00029 0.00000 -0.02347 -0.02348 -1.54402 D30 1.23280 -0.00007 0.00000 -0.01660 -0.01659 1.21622 D31 2.99857 0.00012 0.00000 -0.01633 -0.01633 2.98224 D32 2.45080 0.00004 0.00000 -0.00567 -0.00570 2.44510 D33 0.95512 0.00007 0.00000 -0.01028 -0.01031 0.94481 D34 -1.98044 0.00005 0.00000 -0.01343 -0.01352 -1.99396 D35 2.80706 0.00008 0.00000 -0.01804 -0.01812 2.78894 D36 -0.85835 0.00005 0.00000 -0.01992 -0.01981 -0.87817 D37 -2.35404 0.00008 0.00000 -0.02452 -0.02442 -2.37845 D38 -0.59576 0.00009 0.00000 0.00660 0.00664 -0.58912 D39 2.71201 0.00022 0.00000 0.00563 0.00566 2.71767 D40 2.94900 -0.00014 0.00000 -0.00067 -0.00065 2.94834 D41 -0.02643 -0.00001 0.00000 -0.00164 -0.00163 -0.02806 D42 1.14790 -0.00005 0.00000 -0.00184 -0.00184 1.14606 D43 -1.82752 0.00008 0.00000 -0.00281 -0.00282 -1.83034 D44 1.19661 0.00000 0.00000 0.00084 0.00083 1.19744 D45 -1.77881 0.00013 0.00000 -0.00013 -0.00015 -1.77896 D46 1.10684 0.00000 0.00000 -0.00459 -0.00458 1.10226 D47 3.05710 -0.00006 0.00000 -0.00360 -0.00359 3.05351 D48 -1.00238 -0.00009 0.00000 -0.00725 -0.00725 -1.00962 D49 0.94788 -0.00015 0.00000 -0.00627 -0.00626 0.94162 D50 -3.12751 0.00000 0.00000 -0.00601 -0.00601 -3.13353 D51 -1.17725 -0.00006 0.00000 -0.00502 -0.00503 -1.18228 D52 0.00178 0.00004 0.00000 -0.00068 -0.00069 0.00108 D53 -2.97640 0.00021 0.00000 0.00237 0.00236 -2.97404 D54 2.97808 -0.00010 0.00000 0.00017 0.00017 2.97825 D55 -0.00009 0.00007 0.00000 0.00323 0.00322 0.00313 D56 -0.00775 0.00011 0.00000 0.00006 0.00006 -0.00769 D57 -2.68261 -0.00008 0.00000 0.00577 0.00578 -2.67683 D58 3.12066 0.00015 0.00000 0.00161 0.00161 3.12227 D59 0.44581 -0.00004 0.00000 0.00732 0.00733 0.45313 D60 0.01128 -0.00006 0.00000 -0.00174 -0.00174 0.00954 D61 -3.11989 -0.00009 0.00000 -0.00296 -0.00296 -3.12284 D62 1.87420 -0.00039 0.00000 0.00389 0.00388 1.87809 D63 0.00125 -0.00011 0.00000 0.00155 0.00155 0.00280 D64 -2.65092 -0.00020 0.00000 -0.00046 -0.00046 -2.65138 D65 -1.76926 -0.00014 0.00000 -0.00098 -0.00097 -1.77024 D66 2.64097 0.00013 0.00000 -0.00332 -0.00331 2.63766 D67 -0.01120 0.00005 0.00000 -0.00532 -0.00532 -0.01652 D68 -1.95036 -0.00004 0.00000 -0.00245 -0.00244 -1.95280 D69 1.20268 -0.00010 0.00000 -0.00124 -0.00123 1.20145 D70 0.00564 0.00008 0.00000 -0.00268 -0.00268 0.00296 D71 -3.12451 0.00002 0.00000 -0.00146 -0.00147 -3.12598 D72 2.69241 0.00011 0.00000 -0.00150 -0.00151 2.69091 D73 -0.43774 0.00006 0.00000 -0.00029 -0.00030 -0.43803 D74 -1.39276 -0.00026 0.00000 0.00535 0.00534 -1.38742 D75 -2.28958 -0.00032 0.00000 0.00550 0.00550 -2.28408 D76 2.29745 -0.00033 0.00000 0.00343 0.00342 2.30087 D77 1.40063 -0.00039 0.00000 0.00358 0.00358 1.40421 D78 -0.01050 -0.00001 0.00000 0.00271 0.00271 -0.00779 D79 3.12203 0.00004 0.00000 0.00176 0.00176 3.12379 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.045734 0.001800 NO RMS Displacement 0.009996 0.001200 NO Predicted change in Energy=-2.494499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524946 -1.108058 2.148285 2 6 0 0.755254 -0.534331 2.653409 3 6 0 0.733572 0.983135 2.781531 4 6 0 -0.566135 1.594993 2.385450 5 6 0 -1.754978 0.898854 2.590759 6 6 0 -1.733857 -0.493017 2.467952 7 1 0 1.571572 1.432213 2.185168 8 1 0 1.606630 -0.851894 1.994007 9 1 0 0.953324 -0.987186 3.665090 10 1 0 -0.506465 -2.175940 1.875077 11 1 0 -0.579195 2.693046 2.293153 12 1 0 -2.711626 1.434019 2.689121 13 1 0 -2.673881 -1.065411 2.465615 14 1 0 0.923281 1.262841 3.856514 15 6 0 -1.620776 -0.697065 -0.431884 16 6 0 -0.320732 -0.282828 0.166084 17 6 0 -0.349348 1.120994 0.279951 18 6 0 -1.667501 1.573807 -0.243523 19 8 0 -2.408537 0.448940 -0.657426 20 1 0 0.572310 -0.897920 0.026791 21 1 0 0.514646 1.788887 0.259678 22 8 0 -2.206586 2.658819 -0.391542 23 8 0 -2.114632 -1.764172 -0.759135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491049 0.000000 3 C 2.521499 1.523019 0.000000 4 C 2.713748 2.520296 1.490131 0.000000 5 C 2.395090 2.891229 2.497275 1.392878 0.000000 6 C 1.393531 2.496352 2.892329 2.393777 1.397438 7 H 3.293893 2.180119 1.122303 2.153231 3.393363 8 H 2.152449 1.122719 2.179393 3.295662 3.836879 9 H 2.121460 1.125970 2.170514 3.257896 3.470768 10 H 1.102432 2.211926 3.512706 3.805782 3.394899 11 H 3.804250 3.510911 2.210355 1.102002 2.165677 12 H 3.396502 3.986845 3.475806 2.172846 1.100569 13 H 2.172657 3.475095 3.988369 3.395110 2.172184 14 H 3.261375 2.169221 1.126859 2.119602 2.984576 15 C 2.833201 3.897567 4.323432 3.781953 3.420722 16 C 2.156809 2.721724 3.091081 2.917536 3.054911 17 C 2.913791 3.097345 2.729400 2.169054 2.713849 18 C 3.770753 4.325067 3.907045 2.850431 2.914853 19 O 3.720775 4.683804 4.688778 3.737241 3.343691 20 H 2.397678 2.657966 3.339606 3.615791 3.901102 21 H 3.611077 3.344425 2.656484 2.392611 3.373024 22 O 4.844378 5.314173 4.639057 3.396247 3.492213 23 O 3.377969 4.625388 5.310017 4.854920 4.294514 6 7 8 9 10 6 C 0.000000 7 H 3.835667 0.000000 8 H 3.392973 2.292361 0.000000 9 H 2.982999 2.902739 1.799343 0.000000 10 H 2.165692 4.175304 2.496480 2.597743 0.000000 11 H 3.393345 2.495428 4.175394 4.216033 4.887443 12 H 2.172191 4.312744 4.935171 4.499623 4.307808 13 H 1.100585 4.933625 4.311703 3.821188 2.505933 14 H 3.474410 1.800657 2.899655 2.258355 4.218469 15 C 2.909204 4.644769 4.040429 4.847201 2.958179 16 C 2.709188 3.255592 2.716590 3.789773 2.557151 17 C 3.051105 2.723352 3.264372 4.195301 3.665908 18 C 3.410024 4.050949 4.648709 5.357674 4.460613 19 O 3.333236 4.988831 4.984358 5.661158 4.113568 20 H 3.382546 3.329660 2.223032 3.659284 2.492639 21 H 3.890929 2.225268 3.342761 4.415411 4.401367 22 O 4.281851 4.734816 5.705836 6.303543 5.603826 23 O 3.489257 5.698588 4.718032 5.439654 3.113651 11 12 13 14 15 11 H 0.000000 12 H 2.507828 0.000000 13 H 4.306211 2.509688 0.000000 14 H 2.597502 3.821604 4.504990 0.000000 15 C 4.472535 3.933465 3.104868 5.357594 0.000000 16 C 3.667022 3.876810 3.381951 4.189980 1.489723 17 C 2.564597 3.388575 3.867939 3.798882 2.329931 18 C 2.978562 3.116110 3.913784 4.859954 2.279149 19 O 4.133814 3.501660 3.480956 5.669135 1.408817 20 H 4.399704 4.828061 4.063702 4.411218 2.249523 21 H 2.479720 4.054252 4.814549 3.657996 3.349365 22 O 3.139612 3.353459 4.717161 5.458095 3.406870 23 O 5.616121 4.740812 3.346646 6.300471 1.220534 16 17 18 19 20 16 C 0.000000 17 C 1.408723 0.000000 18 C 2.329948 1.488822 0.000000 19 O 2.360632 2.360209 1.409175 0.000000 20 H 1.093281 2.233732 3.346529 3.341801 0.000000 21 H 2.235760 1.092236 2.249720 3.343880 2.697498 22 O 3.538458 2.503027 1.220563 2.234959 4.532953 23 O 2.503695 3.538376 3.407034 2.234858 2.930483 21 22 23 21 H 0.000000 22 O 2.930184 0.000000 23 O 4.536002 4.439192 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 -1.300389 1.356116 0.299414 2 6 0 -2.396868 0.769190 -0.523069 3 6 0 -2.403249 -0.753794 -0.531210 4 6 0 -1.317752 -1.357566 0.291982 5 6 0 -0.868595 -0.706155 1.438294 6 6 0 -0.859037 0.691245 1.441817 7 1 0 -2.347489 -1.133743 -1.585769 8 1 0 -2.340629 1.158581 -1.574597 9 1 0 -3.372536 1.139946 -0.100672 10 1 0 -1.145795 2.443251 0.201467 11 1 0 -1.170309 -2.444091 0.181828 12 1 0 -0.388243 -1.267648 2.253917 13 1 0 -0.368508 1.241958 2.258752 14 1 0 -3.384371 -1.118340 -0.113694 15 6 0 1.472685 1.139329 -0.239184 16 6 0 0.278912 0.703955 -1.016762 17 6 0 0.281625 -0.704762 -1.019747 18 6 0 1.473859 -1.139819 -0.241353 19 8 0 2.163460 -0.000104 0.218293 20 1 0 -0.136801 1.347163 -1.796974 21 1 0 -0.142411 -1.350325 -1.792030 22 8 0 1.958748 -2.219743 0.056001 23 8 0 1.956535 2.219448 0.059041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571250 0.8534365 0.6484703 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 468.2523724630 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001600 -0.000206 0.000824 Ang= -0.21 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) = -0.514767780933E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040006 0.000215276 0.000232068 2 6 0.000251862 -0.000232427 -0.000313374 3 6 -0.000058347 -0.000337454 0.000850119 4 6 -0.000279697 0.000181989 -0.000496642 5 6 0.000293689 -0.000416065 -0.000169253 6 6 0.000124272 0.000146482 -0.000034853 7 1 -0.000116826 -0.000127084 -0.000153698 8 1 -0.000128094 0.000184549 -0.000004662 9 1 -0.000144647 0.000066310 0.000144553 10 1 0.000041963 0.000065905 -0.000098235 11 1 -0.000098357 0.000241308 0.000087186 12 1 0.000036586 0.000018199 -0.000211863 13 1 -0.000003868 0.000034614 -0.000054565 14 1 0.000009250 -0.000012426 -0.000303507 15 6 -0.000056515 0.000065826 0.000153955 16 6 0.000047096 0.000217888 -0.000614064 17 6 -0.000291459 -0.000423866 0.000784075 18 6 -0.000042198 0.000039326 0.000165321 19 8 0.000093982 0.000028380 0.000136192 20 1 -0.000068939 -0.000072014 0.000193630 21 1 0.000384870 0.000167731 -0.000412586 22 8 -0.000029949 -0.000076231 0.000048245 23 8 -0.000004680 0.000023784 0.000071959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850119 RMS 0.000241703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000690149 RMS 0.000131830 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 20 25 26 27 28 29 30 31 32 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 --- -0.04474 0.00070 0.00487 0.00799 0.01191 Eigenvalues --- 0.01252 0.01593 0.01740 0.01994 0.02349 Eigenvalues --- 0.02508 0.02659 0.02906 0.02938 0.03461 Eigenvalues --- 0.03738 0.04105 0.04595 0.05342 0.05677 Eigenvalues --- 0.06109 0.06980 0.07562 0.07681 0.07861 Eigenvalues --- 0.08565 0.09387 0.10473 0.10991 0.11296 Eigenvalues --- 0.11992 0.12716 0.14426 0.16144 0.17359 Eigenvalues --- 0.18171 0.19045 0.22893 0.25113 0.28371 Eigenvalues --- 0.29647 0.30595 0.31173 0.32969 0.34068 Eigenvalues --- 0.34400 0.35141 0.36028 0.36676 0.36842 Eigenvalues --- 0.37964 0.38779 0.41520 0.43459 0.47780 Eigenvalues --- 0.49392 0.52016 0.69089 0.76909 0.81300 Eigenvalues --- 1.18927 1.19995 1.43579 Eigenvectors required to have negative eigenvalues: R13 D64 D66 D38 D23 1 -0.43495 0.21851 -0.20046 -0.20023 0.19866 D7 D57 D1 D59 D72 1 0.19603 0.18178 -0.17826 0.16953 -0.16600 RFO step: Lambda0=2.325555382D-08 Lambda=-1.62843032D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00351491 RMS(Int)= 0.00001023 Iteration 2 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81767 -0.00027 0.00000 -0.00097 -0.00097 2.81670 R2 2.63339 -0.00017 0.00000 -0.00040 -0.00040 2.63299 R3 2.08329 -0.00004 0.00000 0.00001 0.00001 2.08330 R4 2.87809 -0.00021 0.00000 -0.00116 -0.00116 2.87693 R5 2.12163 -0.00015 0.00000 -0.00066 -0.00066 2.12097 R6 2.12778 0.00008 0.00000 0.00076 0.00076 2.12853 R7 2.81594 0.00010 0.00000 0.00043 0.00042 2.81636 R8 2.12085 -0.00006 0.00000 0.00064 0.00064 2.12149 R9 2.12946 -0.00029 0.00000 -0.00227 -0.00227 2.12719 R10 5.02003 0.00019 0.00000 0.01142 0.01141 5.03144 R11 2.63216 -0.00025 0.00000 -0.00004 -0.00004 2.63212 R12 2.08248 0.00016 0.00000 0.00059 0.00059 2.08307 R13 4.09892 -0.00069 0.00000 -0.00443 -0.00443 4.09449 R14 4.52138 -0.00005 0.00000 0.00196 0.00197 4.52335 R15 2.64077 -0.00026 0.00000 -0.00062 -0.00062 2.64015 R16 2.07977 -0.00004 0.00000 0.00017 0.00017 2.07994 R17 2.07980 -0.00001 0.00000 0.00010 0.00010 2.07990 R18 4.68599 0.00009 0.00000 0.00004 0.00005 4.68604 R19 2.81517 -0.00009 0.00000 -0.00069 -0.00069 2.81448 R20 2.66228 -0.00009 0.00000 0.00019 0.00019 2.66247 R21 2.30648 -0.00004 0.00000 0.00005 0.00005 2.30653 R22 2.66210 -0.00015 0.00000 -0.00002 -0.00002 2.66208 R23 2.06600 -0.00004 0.00000 -0.00032 -0.00032 2.06568 R24 2.81347 -0.00007 0.00000 0.00061 0.00061 2.81407 R25 2.06403 0.00042 0.00000 0.00143 0.00143 2.06546 R26 2.66295 -0.00014 0.00000 -0.00006 -0.00007 2.66289 R27 2.30653 -0.00006 0.00000 -0.00002 -0.00002 2.30651 A1 2.09129 0.00012 0.00000 0.00069 0.00069 2.09197 A2 2.02894 -0.00008 0.00000 -0.00008 -0.00008 2.02886 A3 2.09314 0.00000 0.00000 0.00002 0.00002 2.09316 A4 1.98194 -0.00007 0.00000 -0.00065 -0.00065 1.98128 A5 1.92120 0.00002 0.00000 0.00065 0.00065 1.92185 A6 1.87619 0.00008 0.00000 -0.00073 -0.00073 1.87546 A7 1.91987 -0.00006 0.00000 -0.00195 -0.00195 1.91792 A8 1.90460 -0.00004 0.00000 0.00120 0.00120 1.90580 A9 1.85517 0.00010 0.00000 0.00170 0.00170 1.85686 A10 1.98140 0.00003 0.00000 0.00141 0.00141 1.98281 A11 1.92128 -0.00014 0.00000 -0.00258 -0.00257 1.91871 A12 1.90198 0.00005 0.00000 0.00226 0.00225 1.90423 A13 1.79622 -0.00009 0.00000 0.00498 0.00498 1.80120 A14 1.92380 -0.00003 0.00000 -0.00144 -0.00146 1.92234 A15 1.87390 0.00007 0.00000 0.00136 0.00136 1.87526 A16 1.85656 0.00002 0.00000 -0.00099 -0.00099 1.85557 A17 0.97124 0.00003 0.00000 -0.00298 -0.00297 0.96827 A18 2.57587 0.00003 0.00000 -0.00768 -0.00767 2.56820 A19 2.09445 -0.00006 0.00000 -0.00144 -0.00144 2.09301 A20 2.02833 0.00003 0.00000 -0.00029 -0.00029 2.02804 A21 1.65200 0.00008 0.00000 0.00200 0.00200 1.65400 A22 2.09465 0.00008 0.00000 0.00047 0.00047 2.09513 A23 1.69025 -0.00033 0.00000 0.00031 0.00032 1.69057 A24 2.16158 -0.00021 0.00000 0.00029 0.00029 2.16187 A25 1.70886 0.00014 0.00000 0.00095 0.00095 1.70982 A26 2.06229 0.00005 0.00000 0.00055 0.00055 2.06284 A27 2.10836 -0.00008 0.00000 -0.00092 -0.00092 2.10745 A28 2.10055 0.00002 0.00000 -0.00015 -0.00016 2.10039 A29 2.06334 -0.00002 0.00000 0.00006 0.00006 2.06340 A30 2.10706 0.00003 0.00000 0.00018 0.00018 2.10725 A31 2.10051 -0.00002 0.00000 -0.00024 -0.00024 2.10027 A32 1.90291 0.00001 0.00000 -0.00020 -0.00020 1.90271 A33 2.35158 -0.00001 0.00000 0.00019 0.00019 2.35177 A34 2.02865 0.00000 0.00000 0.00000 0.00000 2.02865 A35 1.86692 -0.00003 0.00000 0.00055 0.00055 1.86747 A36 2.10048 0.00005 0.00000 0.00233 0.00231 2.10278 A37 2.19882 0.00008 0.00000 0.00161 0.00159 2.20041 A38 1.87366 -0.00003 0.00000 -0.00023 -0.00023 1.87343 A39 1.75824 -0.00029 0.00000 0.00072 0.00072 1.75896 A40 1.86779 0.00004 0.00000 -0.00040 -0.00040 1.86739 A41 2.20408 0.00002 0.00000 -0.00034 -0.00035 2.20373 A42 2.10348 -0.00003 0.00000 -0.00099 -0.00100 2.10248 A43 1.90295 -0.00003 0.00000 -0.00012 -0.00012 1.90283 A44 2.35187 0.00006 0.00000 0.00028 0.00028 2.35215 A45 2.02831 -0.00003 0.00000 -0.00017 -0.00017 2.02814 A46 1.88417 0.00001 0.00000 0.00016 0.00016 1.88432 A47 0.88727 0.00003 0.00000 -0.00118 -0.00118 0.88608 A48 1.43245 -0.00031 0.00000 -0.00495 -0.00495 1.42750 A49 1.42913 -0.00025 0.00000 -0.00125 -0.00126 1.42787 D1 -0.56861 0.00003 0.00000 -0.00049 -0.00048 -0.56909 D2 -2.72970 0.00015 0.00000 0.00205 0.00205 -2.72764 D3 1.53995 -0.00001 0.00000 0.00010 0.00011 1.54006 D4 2.96573 -0.00007 0.00000 -0.00216 -0.00216 2.96357 D5 0.80464 0.00006 0.00000 0.00037 0.00037 0.80501 D6 -1.20890 -0.00011 0.00000 -0.00157 -0.00157 -1.21047 D7 0.59003 0.00000 0.00000 -0.00252 -0.00252 0.58751 D8 -2.71868 -0.00006 0.00000 -0.00252 -0.00253 -2.72121 D9 -2.95880 0.00009 0.00000 -0.00080 -0.00079 -2.95959 D10 0.01568 0.00002 0.00000 -0.00080 -0.00080 0.01488 D11 0.00677 -0.00001 0.00000 0.00207 0.00207 0.00884 D12 -2.15916 0.00011 0.00000 0.00493 0.00494 -2.15422 D13 2.09420 0.00014 0.00000 0.00627 0.00628 2.10048 D14 -1.14999 0.00011 0.00000 0.00308 0.00308 -1.14691 D15 2.16859 -0.00009 0.00000 0.00095 0.00095 2.16953 D16 0.00265 0.00003 0.00000 0.00381 0.00381 0.00647 D17 -2.02718 0.00005 0.00000 0.00515 0.00516 -2.02202 D18 1.01183 0.00003 0.00000 0.00196 0.00196 1.01378 D19 -2.08572 -0.00004 0.00000 0.00258 0.00258 -2.08314 D20 2.03153 0.00009 0.00000 0.00544 0.00545 2.03698 D21 0.00170 0.00011 0.00000 0.00678 0.00679 0.00849 D22 3.04070 0.00008 0.00000 0.00359 0.00359 3.04429 D23 0.55933 -0.00006 0.00000 -0.00182 -0.00182 0.55751 D24 -2.96362 0.00008 0.00000 -0.00518 -0.00517 -2.96879 D25 -1.19760 0.00028 0.00000 -0.00311 -0.00312 -1.20071 D26 2.72389 -0.00024 0.00000 -0.00530 -0.00529 2.71860 D27 -0.79905 -0.00010 0.00000 -0.00865 -0.00865 -0.80770 D28 0.96697 0.00010 0.00000 -0.00659 -0.00659 0.96038 D29 -1.54402 -0.00020 0.00000 -0.00646 -0.00646 -1.55049 D30 1.21622 -0.00006 0.00000 -0.00982 -0.00982 1.20640 D31 2.98224 0.00014 0.00000 -0.00776 -0.00776 2.97448 D32 2.44510 0.00010 0.00000 0.00010 0.00010 2.44519 D33 0.94481 0.00018 0.00000 -0.00237 -0.00237 0.94244 D34 -1.99396 -0.00001 0.00000 -0.00638 -0.00640 -2.00035 D35 2.78894 0.00007 0.00000 -0.00885 -0.00887 2.78007 D36 -0.87817 0.00004 0.00000 -0.00323 -0.00322 -0.88138 D37 -2.37845 0.00012 0.00000 -0.00570 -0.00569 -2.38414 D38 -0.58912 0.00007 0.00000 -0.00112 -0.00111 -0.59023 D39 2.71767 0.00016 0.00000 0.00245 0.00245 2.72012 D40 2.94834 -0.00006 0.00000 0.00256 0.00256 2.95090 D41 -0.02806 0.00003 0.00000 0.00613 0.00613 -0.02194 D42 1.14606 -0.00004 0.00000 0.00111 0.00111 1.14717 D43 -1.83034 0.00005 0.00000 0.00468 0.00468 -1.82566 D44 1.19744 -0.00003 0.00000 0.00331 0.00331 1.20075 D45 -1.77896 0.00006 0.00000 0.00688 0.00688 -1.77209 D46 1.10226 -0.00002 0.00000 -0.00438 -0.00438 1.09788 D47 3.05351 -0.00010 0.00000 -0.00461 -0.00460 3.04891 D48 -1.00962 0.00008 0.00000 -0.00334 -0.00334 -1.01297 D49 0.94162 0.00000 0.00000 -0.00356 -0.00356 0.93806 D50 -3.13353 0.00005 0.00000 -0.00412 -0.00412 -3.13765 D51 -1.18228 -0.00004 0.00000 -0.00435 -0.00434 -1.18662 D52 0.00108 0.00003 0.00000 0.00391 0.00391 0.00499 D53 -2.97404 0.00008 0.00000 0.00387 0.00387 -2.97017 D54 2.97825 -0.00007 0.00000 0.00029 0.00029 2.97854 D55 0.00313 -0.00001 0.00000 0.00025 0.00025 0.00338 D56 -0.00769 0.00004 0.00000 -0.00038 -0.00038 -0.00807 D57 -2.67683 -0.00017 0.00000 -0.00912 -0.00913 -2.68596 D58 3.12227 0.00012 0.00000 -0.00105 -0.00104 3.12122 D59 0.45313 -0.00008 0.00000 -0.00979 -0.00979 0.44334 D60 0.00954 -0.00002 0.00000 0.00113 0.00113 0.01067 D61 -3.12284 -0.00009 0.00000 0.00165 0.00165 -3.12119 D62 1.87809 -0.00036 0.00000 0.00006 0.00006 1.87815 D63 0.00280 -0.00003 0.00000 -0.00048 -0.00048 0.00232 D64 -2.65138 -0.00011 0.00000 0.00346 0.00346 -2.64792 D65 -1.77024 -0.00016 0.00000 0.00967 0.00967 -1.76057 D66 2.63766 0.00017 0.00000 0.00912 0.00912 2.64678 D67 -0.01652 0.00009 0.00000 0.01306 0.01306 -0.00345 D68 -1.95280 0.00016 0.00000 0.00129 0.00129 -1.95151 D69 1.20145 0.00006 0.00000 0.00166 0.00166 1.20311 D70 0.00296 0.00002 0.00000 0.00119 0.00119 0.00415 D71 -3.12598 -0.00009 0.00000 0.00156 0.00156 -3.12442 D72 2.69091 0.00010 0.00000 -0.00227 -0.00227 2.68864 D73 -0.43803 0.00000 0.00000 -0.00190 -0.00190 -0.43993 D74 -1.38742 -0.00007 0.00000 -0.00133 -0.00133 -1.38874 D75 -2.28408 -0.00014 0.00000 -0.00056 -0.00056 -2.28464 D76 2.30087 -0.00017 0.00000 0.00292 0.00291 2.30379 D77 1.40421 -0.00024 0.00000 0.00368 0.00368 1.40789 D78 -0.00779 0.00000 0.00000 -0.00143 -0.00143 -0.00922 D79 3.12379 0.00009 0.00000 -0.00172 -0.00172 3.12207 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.013530 0.001800 NO RMS Displacement 0.003515 0.001200 NO Predicted change in Energy=-8.150861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525530 -1.109217 2.150213 2 6 0 0.754300 -0.536767 2.656211 3 6 0 0.733971 0.980396 2.780822 4 6 0 -0.564748 1.594465 2.384075 5 6 0 -1.753800 0.898878 2.589917 6 6 0 -1.734308 -0.492627 2.466466 7 1 0 1.571452 1.425053 2.179797 8 1 0 1.606120 -0.854439 1.998029 9 1 0 0.949569 -0.988955 3.669181 10 1 0 -0.507692 -2.177172 1.877236 11 1 0 -0.576454 2.693091 2.294764 12 1 0 -2.710122 1.435236 2.685911 13 1 0 -2.675320 -1.063475 2.461017 14 1 0 0.928236 1.264668 3.852530 15 6 0 -1.618251 -0.696747 -0.431697 16 6 0 -0.318781 -0.279176 0.164290 17 6 0 -0.350800 1.124427 0.279812 18 6 0 -1.671193 1.574034 -0.241689 19 8 0 -2.409958 0.447238 -0.654281 20 1 0 0.575295 -0.893828 0.031155 21 1 0 0.512003 1.794970 0.255702 22 8 0 -2.213353 2.657553 -0.389333 23 8 0 -2.109244 -1.764882 -0.760003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490536 0.000000 3 C 2.520018 1.522408 0.000000 4 C 2.714061 2.521130 1.490355 0.000000 5 C 2.394668 2.890681 2.496416 1.392859 0.000000 6 C 1.393321 2.496221 2.891542 2.393870 1.397107 7 H 3.289489 2.177946 1.122643 2.152622 3.391513 8 H 2.152209 1.122371 2.177160 3.295273 3.835820 9 H 2.120766 1.126372 2.171177 3.258637 3.469428 10 H 1.102435 2.211414 3.511186 3.805967 3.394523 11 H 3.805396 3.511914 2.210609 1.102313 2.166208 12 H 3.396124 3.986465 3.475293 2.172347 1.100658 13 H 2.172623 3.475315 3.987850 3.394861 2.171784 14 H 3.262921 2.169471 1.125659 2.119936 2.986857 15 C 2.833802 3.897406 4.320421 3.779959 3.419729 16 C 2.162314 2.725348 3.088858 2.915214 3.054629 17 C 2.918578 3.102915 2.729931 2.166709 2.712170 18 C 3.772741 4.328547 3.908042 2.849434 2.912156 19 O 3.720055 4.684032 4.687054 3.735309 3.340561 20 H 2.397627 2.655269 3.331450 3.609367 3.896889 21 H 3.619385 3.355316 2.662523 2.393651 3.374226 22 O 4.846298 5.318457 4.642139 3.397035 3.489994 23 O 3.377484 4.623706 5.306397 4.853442 4.294638 6 7 8 9 10 6 C 0.000000 7 H 3.832457 0.000000 8 H 3.392462 2.286991 0.000000 9 H 2.982627 2.903867 1.800529 0.000000 10 H 2.165518 4.170181 2.496481 2.597410 0.000000 11 H 3.393952 2.496926 4.175721 4.216069 4.888611 12 H 2.171872 4.311396 4.934140 4.498540 4.307452 13 H 1.100636 4.930206 4.311471 3.821654 2.505939 14 H 3.478276 1.799301 2.896431 2.261170 4.220182 15 C 2.907659 4.636394 4.040422 4.847298 2.959083 16 C 2.710957 3.246483 2.720068 3.794307 2.563642 17 C 3.051297 2.719444 3.270736 4.200616 3.671095 18 C 3.407224 4.049758 4.653450 5.360244 4.462637 19 O 3.328500 4.983949 4.985779 5.660513 4.112752 20 H 3.380232 3.314544 2.220978 3.658465 2.495566 21 H 3.894418 2.227423 3.354424 4.426460 4.409882 22 O 4.278868 4.737535 5.711563 6.306555 5.605460 23 O 3.488453 5.689080 4.715885 5.438388 3.112873 11 12 13 14 15 11 H 0.000000 12 H 2.507536 0.000000 13 H 4.306352 2.509053 0.000000 14 H 2.594441 3.824624 4.510230 0.000000 15 C 4.473246 3.931541 3.101561 5.355964 0.000000 16 C 3.666018 3.875086 3.382803 4.188272 1.489359 17 C 2.563524 3.384127 3.866260 3.797356 2.330097 18 C 2.980660 3.109580 3.907602 4.859565 2.279331 19 O 4.135512 3.496158 3.472428 5.667723 1.408916 20 H 4.395048 4.823509 4.061959 4.403020 2.250494 21 H 2.479745 4.051841 4.815927 3.659460 3.349500 22 O 3.144054 3.346337 4.709986 5.459223 3.406944 23 O 5.617345 4.740900 3.344755 6.299199 1.220561 16 17 18 19 20 16 C 0.000000 17 C 1.408713 0.000000 18 C 2.329855 1.489143 0.000000 19 O 2.360245 2.360349 1.409140 0.000000 20 H 1.093113 2.234466 3.348357 3.343654 0.000000 21 H 2.236211 1.092995 2.250012 3.343996 2.698900 22 O 3.538401 2.503464 1.220553 2.234803 4.534940 23 O 2.503477 3.538565 3.407183 2.234968 2.931111 21 22 23 21 H 0.000000 22 O 2.930475 0.000000 23 O 4.535982 4.439163 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 -1.303964 1.353917 0.303656 2 6 0 -2.400347 0.767484 -0.518376 3 6 0 -2.401680 -0.754861 -0.532146 4 6 0 -1.314463 -1.360079 0.288116 5 6 0 -0.866240 -0.710360 1.435730 6 6 0 -0.857890 0.686705 1.442598 7 1 0 -2.341859 -1.128116 -1.589231 8 1 0 -2.346672 1.158780 -1.568958 9 1 0 -3.375973 1.134820 -0.091843 10 1 0 -1.151338 2.441550 0.208144 11 1 0 -1.168195 -2.446930 0.176522 12 1 0 -0.382533 -1.273295 2.248489 13 1 0 -0.364762 1.235672 2.259214 14 1 0 -3.381426 -1.126160 -0.120632 15 6 0 1.469042 1.142093 -0.240403 16 6 0 0.277854 0.702597 -1.018930 17 6 0 0.283762 -0.706103 -1.020556 18 6 0 1.476651 -1.137225 -0.240367 19 8 0 2.161852 0.004880 0.219820 20 1 0 -0.145154 1.345387 -1.795320 21 1 0 -0.135443 -1.353495 -1.795016 22 8 0 1.965067 -2.215336 0.057758 23 8 0 1.950205 2.223802 0.056510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572719 0.8536173 0.6485385 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 468.2709990954 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000359 -0.000156 -0.001021 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514848368211E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.000528317 -0.000057087 0.000487392 2 6 0.000055193 -0.000299058 -0.000060411 3 6 0.000326024 0.000262633 -0.000087416 4 6 -0.000317520 0.000126337 0.000240343 5 6 0.000128794 0.000523871 -0.000451152 6 6 0.000443837 -0.000599557 -0.000099363 7 1 -0.000134632 -0.000006402 -0.000100652 8 1 0.000056260 -0.000111380 -0.000027942 9 1 -0.000079251 0.000199517 -0.000087597 10 1 0.000033694 0.000117943 -0.000235254 11 1 -0.000106976 -0.000000038 0.000023255 12 1 0.000026430 -0.000016537 -0.000123552 13 1 0.000024946 0.000014766 -0.000026753 14 1 -0.000033309 0.000024667 0.000373376 15 6 0.000020410 0.000075216 0.000114540 16 6 0.000059446 0.000615059 -0.000441875 17 6 0.000101775 -0.000674012 0.000257236 18 6 -0.000070093 -0.000049303 0.000155643 19 8 0.000083579 0.000038492 0.000081565 20 1 -0.000099235 -0.000023056 0.000011090 21 1 0.000004184 -0.000129427 -0.000195123 22 8 0.000025048 -0.000086714 0.000092659 23 8 -0.000020285 0.000054070 0.000099992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674012 RMS 0.000229786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565378 RMS 0.000123217 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 20 25 26 27 28 29 30 31 32 33 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 --- -0.04603 -0.00018 0.00496 0.00664 0.01237 Eigenvalues --- 0.01328 0.01678 0.01742 0.01989 0.02354 Eigenvalues --- 0.02502 0.02661 0.02884 0.02963 0.03444 Eigenvalues --- 0.03762 0.04086 0.04575 0.05346 0.05659 Eigenvalues --- 0.06090 0.06981 0.07595 0.07680 0.07885 Eigenvalues --- 0.08578 0.09393 0.10481 0.10989 0.11296 Eigenvalues --- 0.11996 0.12718 0.14407 0.16137 0.17352 Eigenvalues --- 0.18182 0.19015 0.22572 0.25134 0.28450 Eigenvalues --- 0.29648 0.30562 0.31202 0.32916 0.34071 Eigenvalues --- 0.34410 0.35139 0.36031 0.36676 0.36839 Eigenvalues --- 0.37967 0.38769 0.41520 0.43438 0.47862 Eigenvalues --- 0.49407 0.52003 0.69101 0.76925 0.81279 Eigenvalues --- 1.18921 1.19995 1.43106 Eigenvectors required to have negative eigenvalues: R13 D66 D23 D57 D7 1 -0.41406 -0.22145 0.21446 0.20387 0.20255 D38 D64 D59 D29 D39 1 -0.20110 0.20097 0.19135 0.17429 -0.17097 RFO step: Lambda0=2.807725721D-06 Lambda=-2.00581895D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06295695 RMS(Int)= 0.00266596 Iteration 2 RMS(Cart)= 0.00341842 RMS(Int)= 0.00074361 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00074359 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81670 0.00008 0.00000 0.00360 0.00368 2.82039 R2 2.63299 -0.00047 0.00000 -0.00267 -0.00221 2.63079 R3 2.08330 -0.00006 0.00000 -0.00111 -0.00111 2.08219 R4 2.87693 0.00030 0.00000 0.00978 0.00901 2.88594 R5 2.12097 0.00009 0.00000 0.00033 0.00033 2.12130 R6 2.12853 -0.00017 0.00000 -0.00348 -0.00348 2.12505 R7 2.81636 0.00009 0.00000 0.00276 0.00113 2.81749 R8 2.12149 -0.00005 0.00000 -0.00160 -0.00160 2.11988 R9 2.12719 0.00036 0.00000 0.01086 0.01086 2.13805 R10 5.03144 0.00011 0.00000 0.05873 0.05725 5.08869 R11 2.63212 -0.00028 0.00000 0.00237 0.00261 2.63473 R12 2.08307 -0.00007 0.00000 -0.00319 -0.00282 2.08025 R13 4.09449 -0.00030 0.00000 -0.03402 -0.03384 4.06065 R14 4.52335 -0.00002 0.00000 0.02356 0.02419 4.54754 R15 2.64015 0.00044 0.00000 0.00807 0.00881 2.64896 R16 2.07994 -0.00004 0.00000 -0.00092 -0.00092 2.07902 R17 2.07990 -0.00003 0.00000 -0.00102 -0.00102 2.07888 R18 4.68604 0.00007 0.00000 0.00850 0.00949 4.69553 R19 2.81448 -0.00011 0.00000 -0.00277 -0.00279 2.81169 R20 2.66247 -0.00013 0.00000 -0.00018 -0.00025 2.66221 R21 2.30653 -0.00007 0.00000 0.00024 0.00024 2.30677 R22 2.66208 -0.00057 0.00000 -0.00109 -0.00102 2.66106 R23 2.06568 -0.00007 0.00000 -0.00238 -0.00238 2.06331 R24 2.81407 -0.00011 0.00000 0.00483 0.00489 2.81896 R25 2.06546 0.00000 0.00000 -0.00268 -0.00207 2.06339 R26 2.66289 -0.00019 0.00000 -0.00389 -0.00392 2.65897 R27 2.30651 -0.00010 0.00000 -0.00036 -0.00036 2.30615 A1 2.09197 0.00007 0.00000 -0.01289 -0.01378 2.07819 A2 2.02886 0.00000 0.00000 0.00736 0.00789 2.03674 A3 2.09316 -0.00001 0.00000 0.00967 0.01014 2.10330 A4 1.98128 0.00001 0.00000 0.00151 -0.00203 1.97925 A5 1.92185 -0.00007 0.00000 0.00238 0.00323 1.92507 A6 1.87546 0.00008 0.00000 -0.01024 -0.00892 1.86654 A7 1.91792 0.00009 0.00000 0.01185 0.01305 1.93097 A8 1.90580 -0.00012 0.00000 -0.00900 -0.00837 1.89743 A9 1.85686 0.00002 0.00000 0.00291 0.00245 1.85931 A10 1.98281 -0.00006 0.00000 -0.00906 -0.01063 1.97218 A11 1.91871 0.00002 0.00000 0.01392 0.01590 1.93460 A12 1.90423 -0.00001 0.00000 -0.00529 -0.00511 1.89912 A13 1.80120 -0.00008 0.00000 0.08154 0.08063 1.88183 A14 1.92234 -0.00004 0.00000 -0.00873 -0.01027 1.91207 A15 1.87526 0.00006 0.00000 0.01042 0.01238 1.88764 A16 1.85557 0.00004 0.00000 -0.00091 -0.00179 1.85378 A17 0.96827 0.00003 0.00000 -0.04776 -0.04613 0.92214 A18 2.56820 0.00011 0.00000 -0.07918 -0.07836 2.48984 A19 2.09301 0.00006 0.00000 0.02185 0.02089 2.11390 A20 2.02804 0.00000 0.00000 -0.00553 -0.00535 2.02269 A21 1.65400 0.00003 0.00000 -0.00699 -0.00749 1.64651 A22 2.09513 0.00000 0.00000 -0.01460 -0.01375 2.08137 A23 1.69057 -0.00022 0.00000 -0.00951 -0.00840 1.68216 A24 2.16187 -0.00022 0.00000 -0.01594 -0.01603 2.14584 A25 1.70982 0.00007 0.00000 0.01287 0.01219 1.72200 A26 2.06284 0.00002 0.00000 -0.00037 -0.00119 2.06165 A27 2.10745 -0.00002 0.00000 0.00203 0.00244 2.10988 A28 2.10039 0.00000 0.00000 -0.00264 -0.00218 2.09821 A29 2.06340 0.00004 0.00000 -0.00550 -0.00613 2.05727 A30 2.10725 -0.00003 0.00000 0.00279 0.00306 2.11031 A31 2.10027 -0.00001 0.00000 0.00174 0.00211 2.10238 A32 1.90271 0.00002 0.00000 0.00141 0.00140 1.90411 A33 2.35177 0.00001 0.00000 0.00020 0.00019 2.35196 A34 2.02865 -0.00002 0.00000 -0.00153 -0.00154 2.02711 A35 1.86747 0.00003 0.00000 0.00063 0.00073 1.86819 A36 2.10278 -0.00002 0.00000 0.00387 0.00374 2.10653 A37 2.20041 0.00006 0.00000 0.00246 0.00238 2.20279 A38 1.87343 0.00008 0.00000 -0.00903 -0.00911 1.86432 A39 1.75896 -0.00031 0.00000 0.02793 0.02820 1.78716 A40 1.86739 0.00005 0.00000 -0.00210 -0.00227 1.86512 A41 2.20373 -0.00003 0.00000 -0.00567 -0.00637 2.19736 A42 2.10248 0.00001 0.00000 -0.01687 -0.01747 2.08501 A43 1.90283 0.00002 0.00000 0.00075 0.00086 1.90369 A44 2.35215 -0.00003 0.00000 -0.00387 -0.00393 2.34822 A45 2.02814 0.00001 0.00000 0.00318 0.00312 2.03126 A46 1.88432 -0.00011 0.00000 -0.00072 -0.00074 1.88358 A47 0.88608 -0.00001 0.00000 -0.00896 -0.00908 0.87701 A48 1.42750 -0.00012 0.00000 -0.04797 -0.04809 1.37941 A49 1.42787 -0.00013 0.00000 -0.00860 -0.00962 1.41825 D1 -0.56909 0.00011 0.00000 -0.10970 -0.10922 -0.67831 D2 -2.72764 0.00004 0.00000 -0.12818 -0.12741 -2.85505 D3 1.54006 0.00001 0.00000 -0.12719 -0.12703 1.41303 D4 2.96357 -0.00006 0.00000 -0.12324 -0.12324 2.84032 D5 0.80501 -0.00012 0.00000 -0.14172 -0.14143 0.66358 D6 -1.21047 -0.00016 0.00000 -0.14073 -0.14105 -1.35152 D7 0.58751 -0.00008 0.00000 0.02251 0.02178 0.60928 D8 -2.72121 -0.00011 0.00000 0.01612 0.01562 -2.70559 D9 -2.95959 0.00009 0.00000 0.03578 0.03556 -2.92404 D10 0.01488 0.00006 0.00000 0.02939 0.02940 0.04428 D11 0.00884 -0.00001 0.00000 0.13963 0.13856 0.14740 D12 -2.15422 0.00007 0.00000 0.14699 0.14768 -2.00655 D13 2.10048 0.00002 0.00000 0.14327 0.14381 2.24428 D14 -1.14691 0.00008 0.00000 0.11970 0.12086 -1.02605 D15 2.16953 -0.00003 0.00000 0.15292 0.15142 2.32096 D16 0.00647 0.00005 0.00000 0.16028 0.16054 0.16701 D17 -2.02202 -0.00001 0.00000 0.15656 0.15667 -1.86535 D18 1.01378 0.00005 0.00000 0.13299 0.13373 1.14751 D19 -2.08314 -0.00003 0.00000 0.15797 0.15690 -1.92624 D20 2.03698 0.00005 0.00000 0.16533 0.16602 2.20300 D21 0.00849 0.00000 0.00000 0.16161 0.16215 0.17064 D22 3.04429 0.00006 0.00000 0.13804 0.13921 -3.09969 D23 0.55751 -0.00014 0.00000 -0.10173 -0.10136 0.45615 D24 -2.96879 0.00001 0.00000 -0.10053 -0.09975 -3.06854 D25 -1.20071 0.00010 0.00000 -0.09064 -0.09083 -1.29154 D26 2.71860 -0.00019 0.00000 -0.09682 -0.09610 2.62250 D27 -0.80770 -0.00005 0.00000 -0.09562 -0.09449 -0.90219 D28 0.96038 0.00004 0.00000 -0.08572 -0.08558 0.87480 D29 -1.55049 -0.00012 0.00000 -0.09667 -0.09680 -1.64729 D30 1.20640 0.00002 0.00000 -0.09547 -0.09519 1.11121 D31 2.97448 0.00011 0.00000 -0.08557 -0.08627 2.88820 D32 2.44519 -0.00005 0.00000 -0.04344 -0.04475 2.40045 D33 0.94244 0.00002 0.00000 -0.07189 -0.07261 0.86983 D34 -2.00035 0.00003 0.00000 -0.08208 -0.08430 -2.08466 D35 2.78007 0.00010 0.00000 -0.11053 -0.11216 2.66791 D36 -0.88138 0.00002 0.00000 -0.06236 -0.06147 -0.94286 D37 -2.38414 0.00010 0.00000 -0.09081 -0.08933 -2.47347 D38 -0.59023 0.00014 0.00000 0.01416 0.01526 -0.57497 D39 2.72012 0.00012 0.00000 0.02091 0.02158 2.74170 D40 2.95090 -0.00002 0.00000 0.01049 0.01140 2.96230 D41 -0.02194 -0.00003 0.00000 0.01724 0.01771 -0.00422 D42 1.14717 0.00005 0.00000 0.00499 0.00571 1.15288 D43 -1.82566 0.00004 0.00000 0.01174 0.01202 -1.81364 D44 1.20075 0.00007 0.00000 0.04152 0.04083 1.24158 D45 -1.77209 0.00006 0.00000 0.04827 0.04715 -1.72494 D46 1.09788 0.00001 0.00000 -0.04591 -0.04608 1.05181 D47 3.04891 -0.00003 0.00000 -0.03967 -0.04005 3.00886 D48 -1.01297 -0.00002 0.00000 -0.06529 -0.06462 -1.07758 D49 0.93806 -0.00006 0.00000 -0.05905 -0.05859 0.87947 D50 -3.13765 0.00003 0.00000 -0.05083 -0.05109 3.09445 D51 -1.18662 -0.00002 0.00000 -0.04459 -0.04506 -1.23168 D52 0.00499 -0.00004 0.00000 0.02079 0.02058 0.02557 D53 -2.97017 -0.00001 0.00000 0.02705 0.02660 -2.94357 D54 2.97854 -0.00003 0.00000 0.01454 0.01477 2.99331 D55 0.00338 0.00000 0.00000 0.02079 0.02079 0.02417 D56 -0.00807 0.00004 0.00000 -0.00374 -0.00371 -0.01178 D57 -2.68596 -0.00011 0.00000 -0.01756 -0.01752 -2.70347 D58 3.12122 0.00012 0.00000 0.00578 0.00578 3.12701 D59 0.44334 -0.00003 0.00000 -0.00804 -0.00803 0.43531 D60 0.01067 -0.00002 0.00000 0.00210 0.00207 0.01274 D61 -3.12119 -0.00008 0.00000 -0.00545 -0.00544 -3.12663 D62 1.87815 -0.00034 0.00000 0.03060 0.03071 1.90886 D63 0.00232 -0.00005 0.00000 0.00375 0.00371 0.00603 D64 -2.64792 -0.00011 0.00000 0.05961 0.05973 -2.58818 D65 -1.76057 -0.00021 0.00000 0.04586 0.04594 -1.71463 D66 2.64678 0.00009 0.00000 0.01901 0.01894 2.66572 D67 -0.00345 0.00002 0.00000 0.07487 0.07496 0.07151 D68 -1.95151 0.00005 0.00000 -0.00338 -0.00337 -1.95488 D69 1.20311 -0.00003 0.00000 -0.01054 -0.01059 1.19252 D70 0.00415 0.00004 0.00000 -0.00260 -0.00258 0.00158 D71 -3.12442 -0.00005 0.00000 -0.00977 -0.00979 -3.13421 D72 2.68864 0.00008 0.00000 -0.05111 -0.05093 2.63771 D73 -0.43993 0.00000 0.00000 -0.05827 -0.05814 -0.49807 D74 -1.38874 -0.00018 0.00000 0.00192 0.00177 -1.38698 D75 -2.28464 -0.00018 0.00000 0.00709 0.00741 -2.27723 D76 2.30379 -0.00026 0.00000 0.06035 0.05983 2.36362 D77 1.40789 -0.00026 0.00000 0.06552 0.06547 1.47336 D78 -0.00922 -0.00001 0.00000 0.00025 0.00026 -0.00896 D79 3.12207 0.00006 0.00000 0.00587 0.00594 3.12801 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.262035 0.001800 NO RMS Displacement 0.062484 0.001200 NO Predicted change in Energy=-8.825099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542102 -1.108879 2.129429 2 6 0 0.726722 -0.564798 2.696505 3 6 0 0.767062 0.961264 2.738507 4 6 0 -0.540799 1.588272 2.393111 5 6 0 -1.741389 0.909013 2.595834 6 6 0 -1.746020 -0.484472 2.443736 7 1 0 1.565271 1.358370 2.057632 8 1 0 1.609720 -0.968547 2.133114 9 1 0 0.810906 -0.957019 3.747049 10 1 0 -0.526473 -2.160347 1.800428 11 1 0 -0.547312 2.687724 2.338672 12 1 0 -2.688947 1.457225 2.705269 13 1 0 -2.695781 -1.038556 2.409695 14 1 0 1.050662 1.290106 3.783265 15 6 0 -1.570633 -0.703246 -0.429012 16 6 0 -0.289488 -0.238672 0.168175 17 6 0 -0.376359 1.161210 0.293604 18 6 0 -1.719026 1.559236 -0.220281 19 8 0 -2.410779 0.407863 -0.639390 20 1 0 0.626608 -0.819477 0.043352 21 1 0 0.456517 1.863496 0.220409 22 8 0 -2.305816 2.621458 -0.349290 23 8 0 -2.021152 -1.788497 -0.759687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492486 0.000000 3 C 2.523962 1.527174 0.000000 4 C 2.710010 2.516817 1.490951 0.000000 5 C 2.393264 2.876426 2.513048 1.394240 0.000000 6 C 1.392154 2.486925 2.914211 2.398205 1.401769 7 H 3.245534 2.193148 1.121794 2.144978 3.380175 8 H 2.156396 1.122545 2.191061 3.351067 3.869014 9 H 2.114329 1.124530 2.167692 3.184141 3.364756 10 H 1.101849 2.217933 3.506806 3.795211 3.395536 11 H 3.802369 3.511426 2.206380 1.100819 2.157722 12 H 3.394912 3.969314 3.491573 2.174663 1.100172 13 H 2.172977 3.467021 4.012316 3.397712 2.176818 14 H 3.320723 2.174087 1.131408 2.134052 3.057904 15 C 2.787119 3.881477 4.274177 3.778358 3.431942 16 C 2.160461 2.744357 3.027004 2.889849 3.052659 17 C 2.924214 3.157503 2.706463 2.148802 2.688340 18 C 3.745013 4.358995 3.910579 2.866859 2.890293 19 O 3.668627 4.681686 4.670666 3.753166 3.341543 20 H 2.408600 2.667228 3.233362 3.561104 3.887191 21 H 3.671050 3.478602 2.692820 2.406454 3.374088 22 O 4.813538 5.350269 4.661900 3.421041 3.453230 23 O 3.316091 4.581868 5.250971 4.851201 4.314435 6 7 8 9 10 6 C 0.000000 7 H 3.809172 0.000000 8 H 3.404674 2.328566 0.000000 9 H 2.908573 2.963819 1.800840 0.000000 10 H 2.170184 4.101575 2.468681 2.650645 0.000000 11 H 3.392752 2.511806 4.250101 4.136718 4.877903 12 H 2.174327 4.304367 4.968930 4.377539 4.310668 13 H 1.100098 4.901609 4.314944 3.753934 2.517046 14 H 3.572799 1.802024 2.852553 2.260169 4.280727 15 C 2.886399 4.501949 4.092617 4.814105 2.860737 16 C 2.712947 3.092042 2.828549 3.812510 2.532439 17 C 3.034354 2.630702 3.444441 4.221703 3.650452 18 C 3.357746 4.001979 4.796738 5.335897 4.397812 19 O 3.277779 4.897588 5.074022 5.610972 4.012360 20 H 3.391671 3.111500 2.314268 3.710830 2.492959 21 H 3.912455 2.204513 3.606769 4.529689 4.433288 22 O 4.214400 4.730113 5.863607 6.268927 5.536516 23 O 3.469597 5.540983 4.714217 5.387261 2.987729 11 12 13 14 15 11 H 0.000000 12 H 2.497023 0.000000 13 H 4.301875 2.513232 0.000000 14 H 2.567822 3.895469 4.620087 0.000000 15 C 4.495101 3.967616 3.071913 5.346766 0.000000 16 C 3.652578 3.882051 3.384446 4.147534 1.487882 17 C 2.557688 3.354372 3.833605 3.772364 2.329090 18 C 3.032266 3.083828 3.823526 4.875652 2.276931 19 O 4.187974 3.516431 3.386780 5.685051 1.408782 20 H 4.352820 4.823078 4.084831 4.314755 2.250445 21 H 2.484766 4.029086 4.811638 3.657284 3.334553 22 O 3.212766 3.291285 4.599975 5.487846 3.405951 23 O 5.639910 4.794433 3.326037 6.289058 1.220690 16 17 18 19 20 16 C 0.000000 17 C 1.408173 0.000000 18 C 2.329582 1.491729 0.000000 19 O 2.360095 2.361541 1.407066 0.000000 20 H 1.091855 2.234210 3.351086 3.346374 0.000000 21 H 2.231224 1.091900 2.240483 3.328589 2.694183 22 O 3.537470 2.503685 1.220361 2.234989 4.537985 23 O 2.502308 3.537731 3.404344 2.233893 2.931638 21 22 23 21 H 0.000000 22 O 2.920538 0.000000 23 O 4.520673 4.438149 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 -1.276139 1.334415 0.351416 2 6 0 -2.421571 0.789473 -0.435056 3 6 0 -2.382403 -0.729223 -0.590899 4 6 0 -1.324030 -1.372834 0.238887 5 6 0 -0.860838 -0.772094 1.408704 6 6 0 -0.820779 0.628114 1.461317 7 1 0 -2.243032 -1.016684 -1.666243 8 1 0 -2.477361 1.288874 -1.438845 9 1 0 -3.360745 1.071604 0.115327 10 1 0 -1.079803 2.414469 0.256518 11 1 0 -1.205940 -2.459572 0.109056 12 1 0 -0.384990 -1.369787 2.200354 13 1 0 -0.294943 1.140551 2.280535 14 1 0 -3.383082 -1.154059 -0.277465 15 6 0 1.438281 1.157195 -0.255663 16 6 0 0.256058 0.688590 -1.028030 17 6 0 0.289744 -0.719160 -1.020396 18 6 0 1.492244 -1.118987 -0.233386 19 8 0 2.153447 0.038866 0.216085 20 1 0 -0.191501 1.318912 -1.799089 21 1 0 -0.072641 -1.372592 -1.816605 22 8 0 1.995036 -2.186265 0.078703 23 8 0 1.895347 2.250569 0.037098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589439 0.8596888 0.6521488 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 468.8080818967 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007928 -0.002087 -0.004168 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) = -0.509224086129E-01 A.U. after 15 cycles NFock= 14 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 0.003785734 0.000954977 -0.002100144 2 6 -0.000003877 0.001947047 -0.001406887 3 6 -0.001233964 -0.002739982 0.003565053 4 6 -0.000553091 0.000631085 -0.001437960 5 6 0.000668445 -0.007294674 -0.000053103 6 6 -0.001718517 0.006774949 0.000647469 7 1 0.000786216 -0.001298274 0.000026303 8 1 -0.000653342 0.001586405 -0.000286031 9 1 0.000619138 -0.000627547 0.001054501 10 1 -0.000303101 -0.000642516 0.001454418 11 1 0.000369277 0.001570472 -0.000425537 12 1 0.000140483 0.000213133 0.000137585 13 1 -0.000180180 0.000140149 0.000219842 14 1 -0.001426222 -0.001010629 -0.003218741 15 6 -0.000220570 -0.001000826 -0.000028099 16 6 -0.001002209 -0.002543871 0.000959625 17 6 -0.000577447 0.002120070 -0.000772147 18 6 0.000529064 0.000664586 0.001561350 19 8 -0.000579272 -0.000016182 -0.000541183 20 1 0.000637645 -0.000094366 -0.000036419 21 1 0.001208398 0.000819785 0.001280267 22 8 -0.000286486 0.000177560 -0.000364091 23 8 -0.000006122 -0.000331350 -0.000236071 ------------------------------------------------------------------- Cartesian Forces: Max 0.007294674 RMS 0.001712502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005889113 RMS 0.000840424 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 26 27 30 31 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 --- -0.04536 0.00116 0.00425 0.00731 0.01128 Eigenvalues --- 0.01238 0.01455 0.01733 0.01996 0.02319 Eigenvalues --- 0.02583 0.02641 0.02819 0.02958 0.03464 Eigenvalues --- 0.03706 0.04075 0.04558 0.05413 0.05632 Eigenvalues --- 0.06060 0.06992 0.07668 0.07686 0.07970 Eigenvalues --- 0.08610 0.09394 0.10504 0.10966 0.11282 Eigenvalues --- 0.11993 0.12706 0.14442 0.16199 0.17364 Eigenvalues --- 0.17982 0.18949 0.22168 0.25155 0.28507 Eigenvalues --- 0.29636 0.30556 0.31203 0.32752 0.34055 Eigenvalues --- 0.34419 0.35106 0.36055 0.36658 0.36827 Eigenvalues --- 0.38019 0.38762 0.41517 0.43407 0.47978 Eigenvalues --- 0.49371 0.51985 0.69209 0.76876 0.81225 Eigenvalues --- 1.18910 1.19989 1.42467 Eigenvectors required to have negative eigenvalues: R13 D66 D23 D7 D64 1 -0.42050 -0.21578 0.21253 0.20481 0.20419 D38 D57 D59 D1 D39 1 -0.20373 0.19841 0.18717 -0.17653 -0.17346 RFO step: Lambda0=5.101572466D-05 Lambda=-9.11553608D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03784385 RMS(Int)= 0.00093005 Iteration 2 RMS(Cart)= 0.00125501 RMS(Int)= 0.00024515 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00024515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82039 -0.00184 0.00000 -0.00436 -0.00430 2.81608 R2 2.63079 0.00227 0.00000 0.00270 0.00291 2.63370 R3 2.08219 0.00017 0.00000 0.00071 0.00071 2.08290 R4 2.88594 -0.00425 0.00000 -0.00821 -0.00848 2.87746 R5 2.12130 -0.00094 0.00000 -0.00049 -0.00049 2.12081 R6 2.12505 0.00125 0.00000 0.00318 0.00318 2.12823 R7 2.81749 0.00000 0.00000 0.00102 0.00044 2.81793 R8 2.11988 0.00008 0.00000 0.00136 0.00136 2.12125 R9 2.13805 -0.00362 0.00000 -0.01155 -0.01155 2.12650 R10 5.08869 -0.00030 0.00000 -0.04094 -0.04140 5.04729 R11 2.63473 -0.00010 0.00000 -0.00170 -0.00166 2.63307 R12 2.08025 0.00140 0.00000 0.00309 0.00326 2.08350 R13 4.06065 -0.00088 0.00000 0.02654 0.02654 4.08719 R14 4.54754 -0.00035 0.00000 -0.01388 -0.01371 4.53383 R15 2.64896 -0.00589 0.00000 -0.00980 -0.00953 2.63943 R16 2.07902 0.00000 0.00000 0.00111 0.00111 2.08013 R17 2.07888 0.00008 0.00000 0.00084 0.00084 2.07973 R18 4.69553 -0.00010 0.00000 -0.00297 -0.00263 4.69290 R19 2.81169 0.00054 0.00000 0.00219 0.00217 2.81386 R20 2.66221 0.00087 0.00000 0.00048 0.00042 2.66264 R21 2.30677 0.00036 0.00000 -0.00015 -0.00015 2.30662 R22 2.66106 0.00286 0.00000 0.00102 0.00106 2.66212 R23 2.06331 0.00059 0.00000 0.00207 0.00207 2.06537 R24 2.81896 -0.00010 0.00000 -0.00390 -0.00386 2.81510 R25 2.06339 0.00156 0.00000 0.00265 0.00289 2.06628 R26 2.65897 0.00120 0.00000 0.00376 0.00374 2.66271 R27 2.30615 0.00033 0.00000 0.00028 0.00028 2.30642 A1 2.07819 -0.00025 0.00000 0.00490 0.00456 2.08276 A2 2.03674 -0.00004 0.00000 -0.00386 -0.00373 2.03302 A3 2.10330 0.00004 0.00000 -0.00672 -0.00660 2.09670 A4 1.97925 -0.00036 0.00000 0.00405 0.00291 1.98216 A5 1.92507 0.00059 0.00000 -0.00008 0.00023 1.92530 A6 1.86654 0.00021 0.00000 0.00532 0.00569 1.87223 A7 1.93097 -0.00071 0.00000 -0.01200 -0.01162 1.91935 A8 1.89743 0.00012 0.00000 0.00397 0.00416 1.90160 A9 1.85931 0.00020 0.00000 -0.00080 -0.00095 1.85836 A10 1.97218 0.00067 0.00000 0.00922 0.00882 1.98100 A11 1.93460 -0.00109 0.00000 -0.01929 -0.01875 1.91586 A12 1.89912 0.00004 0.00000 0.00521 0.00529 1.90441 A13 1.88183 0.00001 0.00000 -0.04627 -0.04656 1.83527 A14 1.91207 0.00043 0.00000 0.01146 0.01103 1.92310 A15 1.88764 -0.00016 0.00000 -0.00853 -0.00806 1.87958 A16 1.85378 0.00010 0.00000 0.00163 0.00144 1.85522 A17 0.92214 0.00027 0.00000 0.02460 0.02495 0.94708 A18 2.48984 -0.00011 0.00000 0.04154 0.04184 2.53169 A19 2.11390 -0.00071 0.00000 -0.01667 -0.01698 2.09692 A20 2.02269 0.00015 0.00000 0.00495 0.00498 2.02767 A21 1.64651 0.00010 0.00000 0.00254 0.00244 1.64895 A22 2.08137 0.00056 0.00000 0.01127 0.01159 2.09296 A23 1.68216 -0.00028 0.00000 0.00507 0.00544 1.68760 A24 2.14584 0.00019 0.00000 0.01137 0.01113 2.15697 A25 1.72200 0.00017 0.00000 -0.00729 -0.00760 1.71440 A26 2.06165 0.00022 0.00000 0.00405 0.00374 2.06539 A27 2.10988 -0.00034 0.00000 -0.00454 -0.00439 2.10549 A28 2.09821 0.00009 0.00000 0.00088 0.00105 2.09926 A29 2.05727 0.00008 0.00000 0.00437 0.00423 2.06150 A30 2.11031 0.00022 0.00000 -0.00246 -0.00240 2.10791 A31 2.10238 -0.00030 0.00000 -0.00102 -0.00094 2.10144 A32 1.90411 -0.00044 0.00000 -0.00138 -0.00139 1.90272 A33 2.35196 0.00014 0.00000 -0.00010 -0.00010 2.35186 A34 2.02711 0.00030 0.00000 0.00146 0.00146 2.02857 A35 1.86819 0.00012 0.00000 -0.00032 -0.00025 1.86794 A36 2.10653 0.00015 0.00000 -0.00006 -0.00014 2.10639 A37 2.20279 -0.00036 0.00000 -0.00290 -0.00293 2.19986 A38 1.86432 -0.00029 0.00000 0.00532 0.00530 1.86962 A39 1.78716 0.00005 0.00000 -0.02270 -0.02256 1.76460 A40 1.86512 -0.00028 0.00000 0.00186 0.00174 1.86686 A41 2.19736 0.00028 0.00000 0.00641 0.00609 2.20345 A42 2.08501 0.00023 0.00000 0.01304 0.01260 2.09760 A43 1.90369 0.00001 0.00000 -0.00092 -0.00085 1.90284 A44 2.34822 0.00031 0.00000 0.00372 0.00367 2.35190 A45 2.03126 -0.00033 0.00000 -0.00282 -0.00286 2.02840 A46 1.88358 0.00058 0.00000 0.00079 0.00077 1.88435 A47 0.87701 0.00034 0.00000 0.00707 0.00701 0.88402 A48 1.37941 -0.00028 0.00000 0.03249 0.03248 1.41190 A49 1.41825 -0.00004 0.00000 0.00762 0.00717 1.42543 D1 -0.67831 -0.00013 0.00000 0.05950 0.05961 -0.61870 D2 -2.85505 0.00061 0.00000 0.07240 0.07261 -2.78244 D3 1.41303 -0.00005 0.00000 0.07044 0.07045 1.48348 D4 2.84032 0.00054 0.00000 0.07678 0.07678 2.91711 D5 0.66358 0.00129 0.00000 0.08968 0.08979 0.75337 D6 -1.35152 0.00062 0.00000 0.08772 0.08763 -1.26389 D7 0.60928 0.00045 0.00000 -0.01056 -0.01075 0.59853 D8 -2.70559 0.00044 0.00000 -0.00482 -0.00493 -2.71052 D9 -2.92404 -0.00027 0.00000 -0.02775 -0.02781 -2.95184 D10 0.04428 -0.00029 0.00000 -0.02201 -0.02199 0.02229 D11 0.14740 -0.00005 0.00000 -0.07652 -0.07694 0.07047 D12 -2.00655 -0.00028 0.00000 -0.08369 -0.08354 -2.09009 D13 2.24428 0.00020 0.00000 -0.07778 -0.07775 2.16653 D14 -1.02605 -0.00014 0.00000 -0.07096 -0.07041 -1.09646 D15 2.32096 -0.00010 0.00000 -0.08298 -0.08352 2.23744 D16 0.16701 -0.00033 0.00000 -0.09016 -0.09013 0.07688 D17 -1.86535 0.00016 0.00000 -0.08424 -0.08433 -1.94968 D18 1.14751 -0.00018 0.00000 -0.07742 -0.07699 1.07051 D19 -1.92624 -0.00018 0.00000 -0.08842 -0.08882 -2.01506 D20 2.20300 -0.00041 0.00000 -0.09559 -0.09542 2.10757 D21 0.17064 0.00007 0.00000 -0.08968 -0.08963 0.08101 D22 -3.09969 -0.00026 0.00000 -0.08286 -0.08229 3.10121 D23 0.45615 0.00031 0.00000 0.05712 0.05720 0.51336 D24 -3.06854 0.00045 0.00000 0.05864 0.05887 -3.00966 D25 -1.29154 0.00072 0.00000 0.05262 0.05245 -1.23909 D26 2.62250 -0.00030 0.00000 0.04726 0.04746 2.66996 D27 -0.90219 -0.00017 0.00000 0.04878 0.04913 -0.85306 D28 0.87480 0.00010 0.00000 0.04276 0.04271 0.91751 D29 -1.64729 -0.00005 0.00000 0.05062 0.05055 -1.59674 D30 1.11121 0.00009 0.00000 0.05213 0.05222 1.16343 D31 2.88820 0.00036 0.00000 0.04611 0.04580 2.93400 D32 2.40045 0.00093 0.00000 0.02824 0.02772 2.42817 D33 0.86983 0.00080 0.00000 0.04618 0.04590 0.91573 D34 -2.08466 -0.00042 0.00000 0.04022 0.03958 -2.04508 D35 2.66791 -0.00055 0.00000 0.05816 0.05775 2.72566 D36 -0.94286 0.00043 0.00000 0.02824 0.02832 -0.91454 D37 -2.47347 0.00030 0.00000 0.04619 0.04649 -2.42698 D38 -0.57497 -0.00011 0.00000 -0.01029 -0.00994 -0.58491 D39 2.74170 0.00002 0.00000 -0.01289 -0.01265 2.72905 D40 2.96230 -0.00015 0.00000 -0.01023 -0.00995 2.95235 D41 -0.00422 -0.00001 0.00000 -0.01282 -0.01265 -0.01687 D42 1.15288 -0.00032 0.00000 -0.00757 -0.00728 1.14560 D43 -1.81364 -0.00018 0.00000 -0.01016 -0.00998 -1.82362 D44 1.24158 -0.00056 0.00000 -0.03203 -0.03236 1.20923 D45 -1.72494 -0.00042 0.00000 -0.03462 -0.03506 -1.76000 D46 1.05181 0.00003 0.00000 0.03199 0.03192 1.08373 D47 3.00886 -0.00036 0.00000 0.02652 0.02636 3.03522 D48 -1.07758 0.00078 0.00000 0.04771 0.04791 -1.02967 D49 0.87947 0.00039 0.00000 0.04224 0.04235 0.92182 D50 3.09445 0.00023 0.00000 0.03641 0.03629 3.13074 D51 -1.23168 -0.00016 0.00000 0.03094 0.03073 -1.20095 D52 0.02557 0.00005 0.00000 -0.01064 -0.01064 0.01493 D53 -2.94357 0.00001 0.00000 -0.01619 -0.01629 -2.95985 D54 2.99331 -0.00014 0.00000 -0.00863 -0.00852 2.98479 D55 0.02417 -0.00018 0.00000 -0.01419 -0.01416 0.01001 D56 -0.01178 -0.00020 0.00000 0.00098 0.00100 -0.01077 D57 -2.70347 0.00008 0.00000 0.00829 0.00833 -2.69514 D58 3.12701 -0.00027 0.00000 -0.00627 -0.00627 3.12073 D59 0.43531 0.00000 0.00000 0.00104 0.00106 0.43637 D60 0.01274 -0.00004 0.00000 -0.00180 -0.00181 0.01093 D61 -3.12663 0.00002 0.00000 0.00394 0.00395 -3.12268 D62 1.90886 0.00017 0.00000 -0.02235 -0.02228 1.88658 D63 0.00603 0.00035 0.00000 0.00020 0.00018 0.00620 D64 -2.58818 -0.00012 0.00000 -0.04280 -0.04273 -2.63092 D65 -1.71463 0.00005 0.00000 -0.02918 -0.02913 -1.74376 D66 2.66572 0.00023 0.00000 -0.00663 -0.00667 2.65906 D67 0.07151 -0.00024 0.00000 -0.04963 -0.04957 0.02193 D68 -1.95488 0.00001 0.00000 0.00159 0.00156 -1.95332 D69 1.19252 0.00026 0.00000 0.00684 0.00678 1.19930 D70 0.00158 -0.00039 0.00000 -0.00131 -0.00129 0.00028 D71 -3.13421 -0.00014 0.00000 0.00394 0.00393 -3.13028 D72 2.63771 0.00008 0.00000 0.03622 0.03635 2.67406 D73 -0.49807 0.00033 0.00000 0.04147 0.04157 -0.45651 D74 -1.38698 0.00050 0.00000 0.00090 0.00088 -1.38610 D75 -2.27723 0.00014 0.00000 -0.00402 -0.00386 -2.28109 D76 2.36362 0.00011 0.00000 -0.04356 -0.04381 2.31980 D77 1.47336 -0.00025 0.00000 -0.04849 -0.04855 1.42481 D78 -0.00896 0.00026 0.00000 0.00191 0.00191 -0.00705 D79 3.12801 0.00006 0.00000 -0.00224 -0.00220 3.12581 Item Value Threshold Converged? Maximum Force 0.005889 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.147790 0.001800 NO RMS Displacement 0.037970 0.001200 NO Predicted change in Energy=-5.167546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527960 -1.110143 2.138948 2 6 0 0.743013 -0.546311 2.675084 3 6 0 0.745133 0.973787 2.763790 4 6 0 -0.557915 1.593285 2.387058 5 6 0 -1.748175 0.898368 2.591560 6 6 0 -1.736220 -0.491622 2.455056 7 1 0 1.570453 1.390141 2.126973 8 1 0 1.614248 -0.895579 2.059869 9 1 0 0.889114 -0.973148 3.706984 10 1 0 -0.509992 -2.173137 1.848062 11 1 0 -0.569466 2.693095 2.310356 12 1 0 -2.702228 1.437835 2.693660 13 1 0 -2.679801 -1.057830 2.438966 14 1 0 0.976735 1.280866 3.821310 15 6 0 -1.604386 -0.697563 -0.431096 16 6 0 -0.309816 -0.264639 0.163780 17 6 0 -0.358868 1.138268 0.282005 18 6 0 -1.688193 1.571540 -0.232130 19 8 0 -2.412293 0.436364 -0.647417 20 1 0 0.592418 -0.868043 0.035664 21 1 0 0.494647 1.820602 0.243092 22 8 0 -2.246881 2.647820 -0.370430 23 8 0 -2.082173 -1.771232 -0.761020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490208 0.000000 3 C 2.520705 1.522686 0.000000 4 C 2.714954 2.520564 1.491187 0.000000 5 C 2.393302 2.880988 2.500387 1.393360 0.000000 6 C 1.393695 2.489578 2.898249 2.395801 1.396727 7 H 3.264184 2.175990 1.122515 2.153801 3.386882 8 H 2.154378 1.122287 2.178393 3.319606 3.847964 9 H 2.117924 1.126212 2.168156 3.228417 3.420824 10 H 1.102223 2.213718 3.509562 3.805095 3.394117 11 H 3.807324 3.514168 2.211287 1.102542 2.165520 12 H 3.395193 3.975785 3.479160 2.171693 1.100757 13 H 2.173285 3.468870 3.995391 3.396101 2.172077 14 H 3.288064 2.169570 1.125293 2.123637 3.013922 15 C 2.816742 3.896346 4.303597 3.779560 3.421128 16 C 2.159572 2.737596 3.067028 2.907988 3.052143 17 C 2.920989 3.127103 2.721236 2.162846 2.705876 18 C 3.762921 4.341423 3.905626 2.852743 2.903443 19 O 3.702191 4.686215 4.679155 3.739682 3.338483 20 H 2.395342 2.663218 3.295198 3.593112 3.889883 21 H 3.637205 3.402727 2.670910 2.399197 3.375806 22 O 4.834662 5.330769 4.645199 3.401234 3.476015 23 O 3.355954 4.613991 5.287066 4.853218 4.298617 6 7 8 9 10 6 C 0.000000 7 H 3.818737 0.000000 8 H 3.397791 2.287125 0.000000 9 H 2.948146 2.923319 1.801340 0.000000 10 H 2.167849 4.135577 2.487853 2.617835 0.000000 11 H 3.394801 2.512084 4.208317 4.185614 4.888504 12 H 2.170923 4.310360 4.947573 4.442680 4.308138 13 H 1.100543 4.914728 4.313802 3.788428 2.510209 14 H 3.516885 1.798671 2.871586 2.258611 4.246669 15 C 2.896492 4.580593 4.074766 4.839131 2.927384 16 C 2.708523 3.182425 2.774033 3.807061 2.553281 17 C 3.045618 2.681348 3.345223 4.212602 3.666166 18 C 3.388202 4.027039 4.716572 5.351128 4.442743 19 O 3.308107 4.946634 5.031550 5.643298 4.081134 20 H 3.379010 3.229477 2.267664 3.684789 2.490656 21 H 3.900760 2.211711 3.454248 4.467572 4.419863 22 O 4.254438 4.731894 5.776708 6.290563 5.583917 23 O 3.478539 5.628184 4.731565 5.424808 3.072554 11 12 13 14 15 11 H 0.000000 12 H 2.504251 0.000000 13 H 4.305751 2.508728 0.000000 14 H 2.582268 3.851104 4.555285 0.000000 15 C 4.481426 3.940720 3.086027 5.353440 0.000000 16 C 3.663795 3.875867 3.379712 4.173885 1.489031 17 C 2.564380 3.375967 3.855133 3.785610 2.330258 18 C 2.995608 3.099417 3.877064 4.859702 2.279351 19 O 4.151779 3.499971 3.439467 5.671702 1.409006 20 H 4.382454 4.820447 4.064394 4.369968 2.252305 21 H 2.483377 4.046208 4.815013 3.650667 3.346883 22 O 3.162655 3.325666 4.670329 5.461772 3.407062 23 O 5.625998 4.755775 3.332568 6.298409 1.220613 16 17 18 19 20 16 C 0.000000 17 C 1.408733 0.000000 18 C 2.329855 1.489686 0.000000 19 O 2.360054 2.360730 1.409046 0.000000 20 H 1.092948 2.234035 3.350294 3.346097 0.000000 21 H 2.236444 1.093427 2.247812 3.340572 2.698407 22 O 3.538364 2.503800 1.220507 2.234865 4.537381 23 O 2.503264 3.538767 3.407209 2.235031 2.933239 21 22 23 21 H 0.000000 22 O 2.928596 0.000000 23 O 4.533157 4.439337 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 -1.294225 1.348297 0.315617 2 6 0 -2.412278 0.773130 -0.484294 3 6 0 -2.392869 -0.747925 -0.552014 4 6 0 -1.315652 -1.366240 0.273169 5 6 0 -0.863624 -0.727590 1.426100 6 6 0 -0.843290 0.668849 1.445836 7 1 0 -2.300726 -1.079282 -1.620542 8 1 0 -2.410976 1.203014 -1.520983 9 1 0 -3.374101 1.105564 -0.001866 10 1 0 -1.129274 2.433918 0.220145 11 1 0 -1.177728 -2.453938 0.157030 12 1 0 -0.382346 -1.301127 2.233003 13 1 0 -0.338423 1.207046 2.262322 14 1 0 -3.378225 -1.145860 -0.181868 15 6 0 1.458699 1.147479 -0.245739 16 6 0 0.270775 0.697768 -1.022791 17 6 0 0.287067 -0.710871 -1.022859 18 6 0 1.481134 -1.131748 -0.237855 19 8 0 2.158673 0.016262 0.218678 20 1 0 -0.164011 1.335896 -1.796283 21 1 0 -0.114843 -1.362052 -1.803893 22 8 0 1.973906 -2.205811 0.067437 23 8 0 1.931949 2.233290 0.049124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581806 0.8560705 0.6497388 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 468.4786057939 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005545 0.001210 0.002606 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) = -0.514193542904E-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 -0.000082021 0.000297289 -0.000190055 2 6 0.000602402 -0.000286889 -0.000035642 3 6 -0.000285233 0.000007635 -0.000278558 4 6 0.000530948 -0.000149084 -0.000522046 5 6 -0.000332306 0.000252059 -0.000235362 6 6 -0.000166018 -0.000041500 -0.000049945 7 1 -0.000111025 0.000411440 -0.000091510 8 1 -0.000266823 0.000087327 -0.000235126 9 1 0.000170097 -0.000259957 0.000048514 10 1 -0.000039094 -0.000029106 0.000195377 11 1 0.000029150 -0.000155212 -0.000063655 12 1 0.000025438 0.000015966 0.000020661 13 1 -0.000035191 0.000047332 0.000007467 14 1 -0.000208704 0.000041677 0.000428008 15 6 0.000040726 0.000106744 -0.000014602 16 6 0.000176572 -0.000460354 0.000425494 17 6 -0.000065180 0.000557457 0.000409169 18 6 0.000030768 -0.000173334 0.000173294 19 8 0.000087163 0.000022870 0.000069737 20 1 -0.000004047 0.000027065 -0.000277147 21 1 -0.000081600 -0.000293177 0.000181021 22 8 -0.000000282 -0.000041792 -0.000011064 23 8 -0.000015739 0.000015543 0.000045970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602402 RMS 0.000225273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580807 RMS 0.000139995 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 19 20 26 27 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04328 0.00047 0.00509 0.00722 0.01205 Eigenvalues --- 0.01232 0.01452 0.01677 0.01975 0.02327 Eigenvalues --- 0.02594 0.02627 0.02867 0.02967 0.03387 Eigenvalues --- 0.03730 0.04092 0.04544 0.05401 0.05683 Eigenvalues --- 0.06084 0.06989 0.07630 0.07705 0.07945 Eigenvalues --- 0.08606 0.09402 0.10458 0.10969 0.11291 Eigenvalues --- 0.11983 0.12709 0.14448 0.16199 0.17353 Eigenvalues --- 0.18072 0.18973 0.22065 0.25157 0.28591 Eigenvalues --- 0.29643 0.30560 0.31202 0.32823 0.34069 Eigenvalues --- 0.34422 0.35114 0.36038 0.36673 0.36833 Eigenvalues --- 0.38009 0.38762 0.41519 0.43409 0.47959 Eigenvalues --- 0.49379 0.51985 0.69118 0.76863 0.81213 Eigenvalues --- 1.18910 1.19993 1.42464 Eigenvectors required to have negative eigenvalues: R13 D66 D23 D7 D57 1 -0.40950 -0.22142 0.21408 0.20967 0.20540 D38 D64 D59 D1 D39 1 -0.20165 0.20124 0.19421 -0.17727 -0.17267 RFO step: Lambda0=2.963748717D-06 Lambda=-3.10073721D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05028119 RMS(Int)= 0.00182760 Iteration 2 RMS(Cart)= 0.00231243 RMS(Int)= 0.00058531 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00058530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81608 0.00022 0.00000 0.00421 0.00428 2.82037 R2 2.63370 0.00011 0.00000 -0.00428 -0.00389 2.62981 R3 2.08290 -0.00002 0.00000 0.00048 0.00048 2.08338 R4 2.87746 0.00032 0.00000 0.00384 0.00316 2.88061 R5 2.12081 -0.00011 0.00000 -0.00153 -0.00153 2.11928 R6 2.12823 0.00017 0.00000 0.00118 0.00118 2.12942 R7 2.81793 -0.00016 0.00000 -0.00528 -0.00640 2.81153 R8 2.12125 0.00012 0.00000 0.00147 0.00147 2.12272 R9 2.12650 0.00037 0.00000 0.00661 0.00661 2.13311 R10 5.04729 -0.00032 0.00000 -0.01671 -0.01723 5.03006 R11 2.63307 0.00004 0.00000 -0.00178 -0.00152 2.63155 R12 2.08350 -0.00018 0.00000 -0.00079 -0.00029 2.08322 R13 4.08719 -0.00058 0.00000 0.00693 0.00679 4.09398 R14 4.53383 -0.00016 0.00000 0.02509 0.02541 4.55923 R15 2.63943 -0.00012 0.00000 0.00175 0.00245 2.64188 R16 2.08013 -0.00001 0.00000 -0.00078 -0.00078 2.07935 R17 2.07973 0.00001 0.00000 0.00032 0.00032 2.08004 R18 4.69290 0.00001 0.00000 0.04754 0.04779 4.74070 R19 2.81386 -0.00009 0.00000 -0.00050 -0.00048 2.81338 R20 2.66264 -0.00003 0.00000 -0.00040 -0.00036 2.66228 R21 2.30662 -0.00002 0.00000 -0.00011 -0.00011 2.30651 R22 2.66212 0.00032 0.00000 -0.00022 -0.00025 2.66187 R23 2.06537 0.00001 0.00000 0.00000 0.00000 2.06537 R24 2.81510 -0.00021 0.00000 -0.00145 -0.00148 2.81362 R25 2.06628 -0.00016 0.00000 -0.00365 -0.00325 2.06303 R26 2.66271 -0.00008 0.00000 -0.00068 -0.00066 2.66205 R27 2.30642 -0.00004 0.00000 0.00022 0.00022 2.30664 A1 2.08276 0.00030 0.00000 0.02366 0.02294 2.10570 A2 2.03302 -0.00017 0.00000 -0.00949 -0.00920 2.02381 A3 2.09670 -0.00013 0.00000 -0.00570 -0.00540 2.09130 A4 1.98216 -0.00030 0.00000 -0.00284 -0.00574 1.97642 A5 1.92530 0.00003 0.00000 -0.00889 -0.00832 1.91698 A6 1.87223 0.00003 0.00000 0.00430 0.00564 1.87787 A7 1.91935 0.00010 0.00000 0.00676 0.00781 1.92716 A8 1.90160 0.00021 0.00000 0.00997 0.01046 1.91205 A9 1.85836 -0.00004 0.00000 -0.00960 -0.01005 1.84831 A10 1.98100 -0.00004 0.00000 -0.00004 -0.00090 1.98010 A11 1.91586 0.00006 0.00000 0.01060 0.01149 1.92735 A12 1.90441 0.00011 0.00000 -0.00557 -0.00482 1.89959 A13 1.83527 -0.00021 0.00000 -0.07767 -0.07838 1.75689 A14 1.92310 -0.00017 0.00000 -0.01682 -0.01766 1.90544 A15 1.87958 -0.00003 0.00000 0.00809 0.00787 1.88745 A16 1.85522 0.00007 0.00000 0.00401 0.00440 1.85962 A17 0.94708 -0.00011 0.00000 0.01591 0.01933 0.96642 A18 2.53169 0.00010 0.00000 0.08269 0.08291 2.61460 A19 2.09692 0.00028 0.00000 0.00174 0.00073 2.09765 A20 2.02767 0.00000 0.00000 0.00091 0.00109 2.02876 A21 1.64895 -0.00015 0.00000 0.00402 0.00370 1.65265 A22 2.09296 -0.00025 0.00000 -0.00397 -0.00318 2.08979 A23 1.68760 -0.00011 0.00000 0.00604 0.00676 1.69436 A24 2.15697 -0.00016 0.00000 0.00514 0.00547 2.16244 A25 1.71440 0.00018 0.00000 -0.00667 -0.00704 1.70736 A26 2.06539 -0.00008 0.00000 -0.00737 -0.00799 2.05740 A27 2.10549 0.00002 0.00000 0.00517 0.00548 2.11097 A28 2.09926 0.00005 0.00000 0.00327 0.00361 2.10287 A29 2.06150 -0.00014 0.00000 0.00149 0.00100 2.06250 A30 2.10791 0.00012 0.00000 0.00108 0.00128 2.10919 A31 2.10144 0.00000 0.00000 -0.00362 -0.00333 2.09811 A32 1.90272 0.00003 0.00000 -0.00004 -0.00005 1.90267 A33 2.35186 -0.00001 0.00000 0.00026 0.00026 2.35212 A34 2.02857 -0.00002 0.00000 -0.00024 -0.00024 2.02833 A35 1.86794 -0.00014 0.00000 -0.00033 -0.00041 1.86754 A36 2.10639 0.00004 0.00000 -0.00589 -0.00582 2.10057 A37 2.19986 0.00006 0.00000 0.00361 0.00362 2.20348 A38 1.86962 -0.00007 0.00000 0.01612 0.01612 1.88573 A39 1.76460 -0.00023 0.00000 -0.02538 -0.02527 1.73934 A40 1.86686 0.00007 0.00000 0.00038 0.00042 1.86727 A41 2.20345 0.00004 0.00000 -0.01265 -0.01325 2.19020 A42 2.09760 -0.00009 0.00000 0.01032 0.01088 2.10848 A43 1.90284 -0.00003 0.00000 -0.00001 -0.00010 1.90274 A44 2.35190 0.00004 0.00000 0.00055 0.00059 2.35249 A45 2.02840 -0.00001 0.00000 -0.00057 -0.00053 2.02787 A46 1.88435 0.00008 0.00000 0.00004 0.00003 1.88438 A47 0.88402 -0.00003 0.00000 -0.00294 -0.00307 0.88095 A48 1.41190 -0.00029 0.00000 0.01389 0.01336 1.42525 A49 1.42543 -0.00014 0.00000 -0.02415 -0.02455 1.40088 D1 -0.61870 0.00003 0.00000 0.09693 0.09746 -0.52124 D2 -2.78244 0.00010 0.00000 0.09701 0.09780 -2.68464 D3 1.48348 0.00012 0.00000 0.11064 0.11091 1.59439 D4 2.91711 0.00006 0.00000 0.07595 0.07598 2.99308 D5 0.75337 0.00013 0.00000 0.07603 0.07632 0.82968 D6 -1.26389 0.00015 0.00000 0.08966 0.08943 -1.17447 D7 0.59853 0.00008 0.00000 -0.01668 -0.01730 0.58123 D8 -2.71052 -0.00001 0.00000 -0.02404 -0.02453 -2.73505 D9 -2.95184 0.00005 0.00000 0.00456 0.00448 -2.94736 D10 0.02229 -0.00004 0.00000 -0.00281 -0.00275 0.01954 D11 0.07047 -0.00011 0.00000 -0.12182 -0.12179 -0.05132 D12 -2.09009 0.00009 0.00000 -0.10788 -0.10677 -2.19686 D13 2.16653 -0.00009 0.00000 -0.11548 -0.11578 2.05076 D14 -1.09646 -0.00008 0.00000 -0.10959 -0.10828 -1.20474 D15 2.23744 -0.00021 0.00000 -0.13037 -0.13093 2.10651 D16 0.07688 -0.00002 0.00000 -0.11643 -0.11591 -0.03902 D17 -1.94968 -0.00020 0.00000 -0.12404 -0.12491 -2.07460 D18 1.07051 -0.00019 0.00000 -0.11814 -0.11742 0.95309 D19 -2.01506 -0.00009 0.00000 -0.13238 -0.13253 -2.14758 D20 2.10757 0.00011 0.00000 -0.11844 -0.11750 1.99007 D21 0.08101 -0.00008 0.00000 -0.12604 -0.12651 -0.04550 D22 3.10121 -0.00006 0.00000 -0.12015 -0.11902 2.98219 D23 0.51336 0.00007 0.00000 0.08440 0.08475 0.59811 D24 -3.00966 0.00012 0.00000 0.07985 0.08028 -2.92938 D25 -1.23909 0.00024 0.00000 0.07457 0.07444 -1.16465 D26 2.66996 0.00000 0.00000 0.08540 0.08570 2.75567 D27 -0.85306 0.00004 0.00000 0.08085 0.08123 -0.77182 D28 0.91751 0.00016 0.00000 0.07557 0.07540 0.99291 D29 -1.59674 -0.00002 0.00000 0.08580 0.08591 -1.51083 D30 1.16343 0.00002 0.00000 0.08125 0.08144 1.24487 D31 2.93400 0.00014 0.00000 0.07597 0.07560 3.00960 D32 2.42817 0.00003 0.00000 0.03189 0.03100 2.45917 D33 0.91573 -0.00002 0.00000 0.07419 0.07345 0.98918 D34 -2.04508 0.00023 0.00000 0.09904 0.09826 -1.94682 D35 2.72566 0.00018 0.00000 0.14133 0.14071 2.86637 D36 -0.91454 0.00004 0.00000 0.01723 0.01657 -0.89797 D37 -2.42698 -0.00002 0.00000 0.05952 0.05902 -2.36796 D38 -0.58491 0.00000 0.00000 -0.00416 -0.00349 -0.58840 D39 2.72905 0.00002 0.00000 -0.01141 -0.01116 2.71789 D40 2.95235 -0.00010 0.00000 -0.00056 0.00017 2.95253 D41 -0.01687 -0.00008 0.00000 -0.00781 -0.00750 -0.02437 D42 1.14560 -0.00018 0.00000 0.00461 0.00515 1.15075 D43 -1.82362 -0.00016 0.00000 -0.00264 -0.00253 -1.82615 D44 1.20923 0.00005 0.00000 -0.01871 -0.01876 1.19047 D45 -1.76000 0.00007 0.00000 -0.02596 -0.02643 -1.78643 D46 1.08373 -0.00009 0.00000 0.03981 0.03982 1.12355 D47 3.03522 -0.00013 0.00000 0.03521 0.03503 3.07025 D48 -1.02967 -0.00033 0.00000 0.03632 0.03725 -0.99242 D49 0.92182 -0.00037 0.00000 0.03172 0.03246 0.95428 D50 3.13074 -0.00009 0.00000 0.04048 0.04053 -3.11192 D51 -1.20095 -0.00013 0.00000 0.03588 0.03573 -1.16522 D52 0.01493 -0.00007 0.00000 -0.02821 -0.02848 -0.01355 D53 -2.95985 0.00000 0.00000 -0.02134 -0.02175 -2.98160 D54 2.98479 -0.00010 0.00000 -0.02079 -0.02065 2.96415 D55 0.01001 -0.00002 0.00000 -0.01392 -0.01392 -0.00391 D56 -0.01077 -0.00004 0.00000 0.00863 0.00862 -0.00216 D57 -2.69514 0.00003 0.00000 0.01242 0.01236 -2.68278 D58 3.12073 0.00000 0.00000 0.00523 0.00525 3.12598 D59 0.43637 0.00007 0.00000 0.00902 0.00900 0.44536 D60 0.01093 0.00002 0.00000 0.00161 0.00164 0.01256 D61 -3.12268 -0.00001 0.00000 0.00430 0.00430 -3.11839 D62 1.88658 -0.00022 0.00000 -0.03641 -0.03635 1.85023 D63 0.00620 0.00004 0.00000 -0.01472 -0.01472 -0.00852 D64 -2.63092 0.00004 0.00000 -0.01463 -0.01487 -2.64579 D65 -1.74376 -0.00030 0.00000 -0.04376 -0.04367 -1.78743 D66 2.65906 -0.00005 0.00000 -0.02207 -0.02204 2.63701 D67 0.02193 -0.00005 0.00000 -0.02198 -0.02220 -0.00026 D68 -1.95332 0.00012 0.00000 0.00879 0.00873 -1.94459 D69 1.19930 0.00010 0.00000 0.01258 0.01258 1.21189 D70 0.00028 -0.00003 0.00000 0.01626 0.01628 0.01656 D71 -3.13028 -0.00005 0.00000 0.02006 0.02014 -3.11014 D72 2.67406 0.00000 0.00000 0.00846 0.00827 2.68232 D73 -0.45651 -0.00001 0.00000 0.01226 0.01212 -0.44438 D74 -1.38610 0.00000 0.00000 -0.03891 -0.03931 -1.42540 D75 -2.28109 0.00000 0.00000 -0.03723 -0.03680 -2.31790 D76 2.31980 -0.00004 0.00000 -0.03509 -0.03549 2.28431 D77 1.42481 -0.00004 0.00000 -0.03340 -0.03299 1.39182 D78 -0.00705 0.00001 0.00000 -0.01081 -0.01084 -0.01789 D79 3.12581 0.00003 0.00000 -0.01381 -0.01388 3.11193 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.224962 0.001800 NO RMS Displacement 0.050623 0.001200 NO Predicted change in Energy=-2.103241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524047 -1.104233 2.161293 2 6 0 0.765264 -0.522740 2.637763 3 6 0 0.718947 0.992456 2.798051 4 6 0 -0.577314 1.592536 2.381927 5 6 0 -1.767131 0.897228 2.582154 6 6 0 -1.735698 -0.496413 2.476113 7 1 0 1.551533 1.473769 2.217596 8 1 0 1.595259 -0.817539 1.943564 9 1 0 1.008159 -0.999618 3.629406 10 1 0 -0.500661 -2.172680 1.890507 11 1 0 -0.595888 2.690034 2.279865 12 1 0 -2.726806 1.429406 2.663165 13 1 0 -2.673167 -1.073229 2.476592 14 1 0 0.893073 1.249664 3.883268 15 6 0 -1.631345 -0.694144 -0.423980 16 6 0 -0.321261 -0.297697 0.161655 17 6 0 -0.333005 1.105431 0.285143 18 6 0 -1.645841 1.576936 -0.235409 19 8 0 -2.406364 0.462336 -0.639997 20 1 0 0.561054 -0.926420 0.017567 21 1 0 0.546117 1.751902 0.252761 22 8 0 -2.167672 2.669626 -0.389145 23 8 0 -2.141812 -1.753885 -0.749737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492474 0.000000 3 C 2.519245 1.524355 0.000000 4 C 2.706303 2.518405 1.487799 0.000000 5 C 2.393371 2.903864 2.497251 1.392554 0.000000 6 C 1.391638 2.506320 2.888885 2.390488 1.398023 7 H 3.310180 2.186506 1.123294 2.138480 3.388042 8 H 2.149664 1.121477 2.184984 3.274248 3.828040 9 H 2.124606 1.126839 2.177879 3.284690 3.520937 10 H 1.102475 2.209809 3.511291 3.797923 3.392146 11 H 3.796799 3.507527 2.208863 1.102390 2.162716 12 H 3.394606 4.000760 3.475965 2.173942 1.100342 13 H 2.172348 3.485947 3.984574 3.392324 2.171347 14 H 3.242569 2.170031 1.128792 2.129231 2.982247 15 C 2.842168 3.891964 4.330124 3.770013 3.404077 16 C 2.165681 2.713354 3.114018 2.927140 3.062221 17 C 2.905004 3.064630 2.726550 2.166439 2.715938 18 C 3.767130 4.298509 3.890465 2.827090 2.900926 19 O 3.720817 4.666188 4.676405 3.708746 3.313609 20 H 2.409279 2.658963 3.382027 3.637474 3.914491 21 H 3.597951 3.303068 2.661791 2.412642 3.392293 22 O 4.842340 5.287296 4.615592 3.371676 3.482879 23 O 3.393127 4.630547 5.321009 4.842882 4.274375 6 7 8 9 10 6 C 0.000000 7 H 3.841138 0.000000 8 H 3.388511 2.308051 0.000000 9 H 3.018617 2.899328 1.794408 0.000000 10 H 2.162897 4.197032 2.496418 2.583869 0.000000 11 H 3.389857 2.468723 4.149373 4.243555 4.879206 12 H 2.173951 4.301707 4.924108 4.558919 4.304387 13 H 1.100711 4.939875 4.309172 3.858310 2.504411 14 H 3.455331 1.805063 2.920418 2.266487 4.198336 15 C 2.908698 4.669955 4.003931 4.846672 2.970078 16 C 2.719712 3.297323 2.668049 3.779595 2.556692 17 C 3.055127 2.724249 3.188476 4.173014 3.653944 18 C 3.414557 4.031262 4.581066 5.349685 4.459885 19 O 3.328533 4.985357 4.932125 5.658981 4.120493 20 H 3.391817 3.403246 2.188813 3.640143 2.487631 21 H 3.899346 2.224589 3.249853 4.380191 4.379532 22 O 4.291866 4.696559 5.635735 6.300636 5.605682 23 O 3.486011 5.732680 4.700672 5.446845 3.136823 11 12 13 14 15 11 H 0.000000 12 H 2.505377 0.000000 13 H 4.303015 2.510153 0.000000 14 H 2.619651 3.824198 4.482481 0.000000 15 C 4.453718 3.903839 3.105224 5.357561 0.000000 16 C 3.672706 3.876478 3.389962 4.209434 1.488777 17 C 2.561052 3.389724 3.876256 3.804020 2.329594 18 C 2.944145 3.097092 3.928578 4.849401 2.278941 19 O 4.094637 3.456701 3.484576 5.653856 1.408816 20 H 4.419870 4.833128 4.065531 4.448508 2.248450 21 H 2.508668 4.077508 4.826032 3.681467 3.344018 22 O 3.097505 3.341762 4.740985 5.444076 3.406437 23 O 5.596141 4.703558 3.339885 6.300522 1.220552 16 17 18 19 20 16 C 0.000000 17 C 1.408600 0.000000 18 C 2.329468 1.488901 0.000000 19 O 2.359651 2.359718 1.408694 0.000000 20 H 1.092947 2.235924 3.346815 3.341647 0.000000 21 H 2.227443 1.091710 2.252465 3.343223 2.688671 22 O 3.538026 2.503473 1.220621 2.234285 4.532429 23 O 2.503104 3.538142 3.406595 2.234652 2.928983 21 22 23 21 H 0.000000 22 O 2.935798 0.000000 23 O 4.529957 4.438260 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 -1.304161 1.360256 0.291891 2 6 0 -2.383073 0.763612 -0.549206 3 6 0 -2.407074 -0.759913 -0.505018 4 6 0 -1.309395 -1.345978 0.310564 5 6 0 -0.853695 -0.685872 1.448899 6 6 0 -0.859781 0.712112 1.440408 7 1 0 -2.360699 -1.183093 -1.544517 8 1 0 -2.283537 1.122823 -1.606925 9 1 0 -3.367272 1.167225 -0.177433 10 1 0 -1.151131 2.446444 0.181310 11 1 0 -1.153984 -2.432679 0.209612 12 1 0 -0.359193 -1.237023 2.262811 13 1 0 -0.371760 1.273075 2.252025 14 1 0 -3.390408 -1.096328 -0.064510 15 6 0 1.478897 1.131544 -0.237444 16 6 0 0.287657 0.711391 -1.025402 17 6 0 0.268857 -0.697083 -1.024170 18 6 0 1.455348 -1.147261 -0.245448 19 8 0 2.151862 -0.016648 0.224658 20 1 0 -0.116871 1.362436 -1.804525 21 1 0 -0.156474 -1.325940 -1.808684 22 8 0 1.932622 -2.232794 0.043938 23 8 0 1.974247 2.205220 0.065203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554171 0.8565300 0.6512479 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 468.4985963406 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004997 0.000743 0.004960 Ang= 0.81 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) = -0.513062722147E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 0.001923923 -0.001649044 -0.000269475 2 6 -0.002073154 0.000043352 0.000786887 3 6 0.002417353 -0.001521825 0.000614009 4 6 -0.002122835 0.002160029 0.000511110 5 6 0.001073993 -0.000833580 0.000129980 6 6 -0.000286899 0.000638564 -0.000342454 7 1 0.000854589 -0.001380722 0.000816269 8 1 0.000728825 0.000720415 -0.000449017 9 1 -0.000671868 0.001127927 -0.000027299 10 1 -0.000049052 -0.000256345 0.000267799 11 1 0.000126750 0.000281761 -0.000009464 12 1 0.000022244 -0.000011281 -0.000144239 13 1 0.000189984 -0.000197131 0.000050856 14 1 -0.000874687 0.000106259 -0.001908828 15 6 -0.000283831 -0.000337539 -0.000059975 16 6 -0.000841005 0.000934874 0.000331598 17 6 0.000062876 -0.001445435 -0.001591936 18 6 -0.000045834 0.000511558 0.000080494 19 8 -0.000238405 -0.000085591 -0.000224439 20 1 -0.000088117 -0.000045689 0.000397917 21 1 0.000208675 0.001265706 0.000666042 22 8 0.000012325 -0.000024541 0.000273096 23 8 -0.000045851 -0.000001724 0.000101071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417353 RMS 0.000869242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001945857 RMS 0.000502817 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 20 21 25 28 29 32 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04266 0.00001 0.00174 0.00693 0.01222 Eigenvalues --- 0.01284 0.01442 0.01467 0.01972 0.02310 Eigenvalues --- 0.02612 0.02650 0.02854 0.03086 0.03652 Eigenvalues --- 0.03800 0.04006 0.04548 0.05336 0.05772 Eigenvalues --- 0.06077 0.06954 0.07569 0.07684 0.08008 Eigenvalues --- 0.08530 0.09398 0.10553 0.11004 0.11278 Eigenvalues --- 0.11923 0.12709 0.14419 0.16192 0.17331 Eigenvalues --- 0.18311 0.18911 0.21983 0.25158 0.28631 Eigenvalues --- 0.29636 0.30552 0.31208 0.32844 0.34044 Eigenvalues --- 0.34366 0.35117 0.36005 0.36673 0.36843 Eigenvalues --- 0.37953 0.38736 0.41514 0.43303 0.47895 Eigenvalues --- 0.49364 0.51988 0.69008 0.76822 0.81233 Eigenvalues --- 1.18906 1.19991 1.42242 Eigenvectors required to have negative eigenvalues: R13 D64 D7 D66 D23 1 -0.41080 0.22139 0.21481 -0.21217 0.20842 D38 D57 D1 D59 D72 1 -0.19889 0.19058 -0.18526 0.18000 -0.16869 RFO step: Lambda0=2.514585386D-05 Lambda=-4.73698180D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03823863 RMS(Int)= 0.00076014 Iteration 2 RMS(Cart)= 0.00093331 RMS(Int)= 0.00036113 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00036112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82037 -0.00125 0.00000 -0.00941 -0.00950 2.81087 R2 2.62981 0.00081 0.00000 0.00389 0.00375 2.63357 R3 2.08338 0.00018 0.00000 -0.00067 -0.00067 2.08270 R4 2.88061 -0.00144 0.00000 -0.00815 -0.00810 2.87251 R5 2.11928 0.00063 0.00000 0.00761 0.00761 2.12689 R6 2.12942 -0.00065 0.00000 -0.00733 -0.00733 2.12209 R7 2.81153 0.00097 0.00000 0.00744 0.00718 2.81871 R8 2.12272 -0.00038 0.00000 0.00024 0.00024 2.12296 R9 2.13311 -0.00195 0.00000 -0.01545 -0.01545 2.11765 R10 5.03006 0.00074 0.00000 0.05874 0.05849 5.08854 R11 2.63155 -0.00018 0.00000 0.00523 0.00533 2.63688 R12 2.08322 0.00035 0.00000 -0.00045 -0.00121 2.08200 R13 4.09398 -0.00023 0.00000 -0.03713 -0.03682 4.05716 R14 4.55923 -0.00004 0.00000 0.09332 0.09334 4.65258 R15 2.64188 0.00099 0.00000 0.00450 0.00446 2.64634 R16 2.07935 -0.00004 0.00000 0.00047 0.00047 2.07981 R17 2.08004 -0.00006 0.00000 0.00018 0.00018 2.08022 R18 4.74070 -0.00025 0.00000 0.13867 0.13892 4.87961 R19 2.81338 0.00040 0.00000 0.00066 0.00063 2.81401 R20 2.66228 0.00003 0.00000 -0.00004 -0.00013 2.66215 R21 2.30651 -0.00001 0.00000 0.00027 0.00027 2.30678 R22 2.66187 -0.00063 0.00000 0.00205 0.00213 2.66400 R23 2.06537 -0.00010 0.00000 -0.00214 -0.00214 2.06323 R24 2.81362 0.00028 0.00000 0.00435 0.00443 2.81804 R25 2.06303 0.00140 0.00000 0.01245 0.01312 2.07615 R26 2.66205 0.00024 0.00000 -0.00067 -0.00070 2.66135 R27 2.30664 -0.00006 0.00000 -0.00023 -0.00023 2.30641 A1 2.10570 -0.00134 0.00000 -0.01178 -0.01172 2.09397 A2 2.02381 0.00071 0.00000 0.00847 0.00844 2.03225 A3 2.09130 0.00058 0.00000 0.00303 0.00305 2.09435 A4 1.97642 0.00136 0.00000 0.01501 0.01517 1.99160 A5 1.91698 -0.00013 0.00000 0.00935 0.00935 1.92633 A6 1.87787 0.00002 0.00000 0.00578 0.00589 1.88377 A7 1.92716 -0.00090 0.00000 -0.02783 -0.02784 1.89931 A8 1.91205 -0.00110 0.00000 -0.01080 -0.01106 1.90099 A9 1.84831 0.00073 0.00000 0.00889 0.00861 1.85691 A10 1.98010 0.00042 0.00000 0.00471 0.00450 1.98461 A11 1.92735 -0.00055 0.00000 -0.02767 -0.02744 1.89992 A12 1.89959 -0.00020 0.00000 0.01061 0.00940 1.90899 A13 1.75689 0.00050 0.00000 0.00477 0.00437 1.76126 A14 1.90544 0.00069 0.00000 0.01805 0.01778 1.92322 A15 1.88745 -0.00013 0.00000 0.01674 0.01806 1.90551 A16 1.85962 -0.00028 0.00000 -0.02345 -0.02396 1.83566 A17 0.96642 0.00068 0.00000 -0.01396 -0.01385 0.95257 A18 2.61460 -0.00027 0.00000 -0.02565 -0.02630 2.58830 A19 2.09765 -0.00102 0.00000 -0.01481 -0.01464 2.08301 A20 2.02876 0.00009 0.00000 0.00199 0.00193 2.03069 A21 1.65265 0.00038 0.00000 -0.00553 -0.00621 1.64643 A22 2.08979 0.00097 0.00000 0.00204 0.00149 2.09127 A23 1.69436 -0.00042 0.00000 0.01559 0.01622 1.71058 A24 2.16244 -0.00002 0.00000 0.00993 0.00953 2.17197 A25 1.70736 -0.00007 0.00000 0.01729 0.01727 1.72463 A26 2.05740 0.00016 0.00000 0.00633 0.00637 2.06377 A27 2.11097 -0.00011 0.00000 -0.00260 -0.00263 2.10834 A28 2.10287 -0.00004 0.00000 -0.00556 -0.00564 2.09724 A29 2.06250 0.00059 0.00000 0.00806 0.00784 2.07034 A30 2.10919 -0.00055 0.00000 -0.00798 -0.00795 2.10124 A31 2.09811 0.00002 0.00000 0.00220 0.00227 2.10038 A32 1.90267 -0.00010 0.00000 0.00132 0.00130 1.90397 A33 2.35212 0.00006 0.00000 -0.00028 -0.00027 2.35185 A34 2.02833 0.00004 0.00000 -0.00104 -0.00103 2.02730 A35 1.86754 0.00029 0.00000 -0.00024 -0.00013 1.86741 A36 2.10057 -0.00009 0.00000 0.00164 0.00150 2.10207 A37 2.20348 -0.00010 0.00000 0.00406 0.00399 2.20747 A38 1.88573 -0.00031 0.00000 -0.00690 -0.00791 1.87783 A39 1.73934 0.00005 0.00000 -0.03528 -0.03502 1.70432 A40 1.86727 -0.00017 0.00000 -0.00144 -0.00164 1.86564 A41 2.19020 0.00035 0.00000 0.00561 0.00477 2.19497 A42 2.10848 0.00010 0.00000 -0.02105 -0.02072 2.08776 A43 1.90274 0.00019 0.00000 0.00059 0.00069 1.90344 A44 2.35249 -0.00021 0.00000 -0.00243 -0.00253 2.34996 A45 2.02787 0.00002 0.00000 0.00201 0.00191 2.02978 A46 1.88438 -0.00021 0.00000 -0.00029 -0.00031 1.88408 A47 0.88095 0.00022 0.00000 -0.01604 -0.01602 0.86492 A48 1.42525 0.00010 0.00000 -0.04822 -0.04827 1.37698 A49 1.40088 -0.00014 0.00000 -0.06664 -0.06606 1.33482 D1 -0.52124 0.00016 0.00000 0.01170 0.01190 -0.50934 D2 -2.68464 0.00045 0.00000 0.03010 0.03023 -2.65441 D3 1.59439 -0.00036 0.00000 0.01161 0.01178 1.60618 D4 2.99308 0.00017 0.00000 0.01166 0.01173 3.00482 D5 0.82968 0.00046 0.00000 0.03005 0.03006 0.85974 D6 -1.17447 -0.00035 0.00000 0.01157 0.01162 -1.16285 D7 0.58123 -0.00048 0.00000 -0.02110 -0.02107 0.56016 D8 -2.73505 -0.00003 0.00000 -0.00609 -0.00626 -2.74131 D9 -2.94736 -0.00049 0.00000 -0.02008 -0.01992 -2.96728 D10 0.01954 -0.00004 0.00000 -0.00507 -0.00511 0.01444 D11 -0.05132 0.00038 0.00000 0.00106 0.00076 -0.05057 D12 -2.19686 -0.00041 0.00000 -0.00501 -0.00492 -2.20178 D13 2.05076 0.00035 0.00000 0.03283 0.03373 2.08448 D14 -1.20474 0.00048 0.00000 -0.01786 -0.01809 -1.22283 D15 2.10651 0.00052 0.00000 0.00308 0.00263 2.10914 D16 -0.03902 -0.00028 0.00000 -0.00298 -0.00305 -0.04207 D17 -2.07460 0.00049 0.00000 0.03486 0.03560 -2.03900 D18 0.95309 0.00062 0.00000 -0.01583 -0.01622 0.93688 D19 -2.14758 0.00023 0.00000 -0.00862 -0.00892 -2.15650 D20 1.99007 -0.00056 0.00000 -0.01469 -0.01460 1.97547 D21 -0.04550 0.00021 0.00000 0.02315 0.02405 -0.02146 D22 2.98219 0.00034 0.00000 -0.02754 -0.02777 2.95442 D23 0.59811 -0.00047 0.00000 -0.00738 -0.00730 0.59081 D24 -2.92938 -0.00014 0.00000 -0.03641 -0.03630 -2.96568 D25 -1.16465 -0.00001 0.00000 -0.01940 -0.01967 -1.18431 D26 2.75567 -0.00036 0.00000 -0.02641 -0.02643 2.72924 D27 -0.77182 -0.00004 0.00000 -0.05544 -0.05543 -0.82725 D28 0.99291 0.00009 0.00000 -0.03843 -0.03879 0.95412 D29 -1.51083 -0.00040 0.00000 -0.03553 -0.03533 -1.54615 D30 1.24487 -0.00008 0.00000 -0.06457 -0.06433 1.18054 D31 3.00960 0.00006 0.00000 -0.04755 -0.04770 2.96191 D32 2.45917 0.00022 0.00000 -0.00313 -0.00306 2.45611 D33 0.98918 0.00050 0.00000 0.04307 0.04241 1.03159 D34 -1.94682 -0.00080 0.00000 -0.03963 -0.03939 -1.98621 D35 2.86637 -0.00052 0.00000 0.00657 0.00609 2.87246 D36 -0.89797 0.00056 0.00000 -0.08970 -0.08816 -0.98613 D37 -2.36796 0.00084 0.00000 -0.04350 -0.04268 -2.41065 D38 -0.58840 0.00039 0.00000 -0.00061 -0.00041 -0.58881 D39 2.71789 0.00031 0.00000 0.01239 0.01259 2.73048 D40 2.95253 0.00027 0.00000 0.02963 0.02968 2.98221 D41 -0.02437 0.00019 0.00000 0.04263 0.04268 0.01831 D42 1.15075 0.00036 0.00000 -0.00093 -0.00133 1.14943 D43 -1.82615 0.00027 0.00000 0.01207 0.01167 -1.81447 D44 1.19047 -0.00026 0.00000 -0.01771 -0.01785 1.17262 D45 -1.78643 -0.00034 0.00000 -0.00471 -0.00485 -1.79128 D46 1.12355 0.00035 0.00000 0.04730 0.04734 1.17089 D47 3.07025 0.00008 0.00000 0.02884 0.02919 3.09944 D48 -0.99242 0.00139 0.00000 0.06085 0.06080 -0.93162 D49 0.95428 0.00112 0.00000 0.04239 0.04265 0.99693 D50 -3.11192 0.00050 0.00000 0.05107 0.05089 -3.06103 D51 -1.16522 0.00023 0.00000 0.03261 0.03274 -1.13248 D52 -0.01355 0.00021 0.00000 0.01512 0.01491 0.00136 D53 -2.98160 -0.00018 0.00000 0.00127 0.00117 -2.98044 D54 2.96415 0.00028 0.00000 0.00246 0.00228 2.96643 D55 -0.00391 -0.00010 0.00000 -0.01138 -0.01146 -0.01537 D56 -0.00216 -0.00006 0.00000 -0.00320 -0.00318 -0.00534 D57 -2.68278 -0.00024 0.00000 -0.01472 -0.01464 -2.69742 D58 3.12598 0.00010 0.00000 -0.00370 -0.00373 3.12225 D59 0.44536 -0.00008 0.00000 -0.01522 -0.01519 0.43017 D60 0.01256 -0.00009 0.00000 0.00446 0.00442 0.01698 D61 -3.11839 -0.00021 0.00000 0.00486 0.00485 -3.11354 D62 1.85023 0.00002 0.00000 -0.04266 -0.04254 1.80768 D63 -0.00852 0.00017 0.00000 0.00072 0.00073 -0.00779 D64 -2.64579 -0.00038 0.00000 0.04090 0.04111 -2.60468 D65 -1.78743 0.00023 0.00000 -0.03120 -0.03115 -1.81857 D66 2.63701 0.00038 0.00000 0.01218 0.01213 2.64914 D67 -0.00026 -0.00017 0.00000 0.05237 0.05251 0.05224 D68 -1.94459 0.00015 0.00000 0.02410 0.02460 -1.91999 D69 1.21189 -0.00001 0.00000 0.00847 0.00888 1.22076 D70 0.01656 -0.00023 0.00000 0.00200 0.00196 0.01852 D71 -3.11014 -0.00038 0.00000 -0.01363 -0.01376 -3.12390 D72 2.68232 0.00038 0.00000 -0.02699 -0.02704 2.65528 D73 -0.44438 0.00023 0.00000 -0.04262 -0.04276 -0.48715 D74 -1.42540 0.00053 0.00000 -0.04846 -0.04822 -1.47363 D75 -2.31790 0.00031 0.00000 -0.04042 -0.04146 -2.35936 D76 2.28431 -0.00003 0.00000 -0.00971 -0.00944 2.27487 D77 1.39182 -0.00026 0.00000 -0.00168 -0.00268 1.38914 D78 -0.01789 0.00019 0.00000 -0.00401 -0.00396 -0.02185 D79 3.11193 0.00031 0.00000 0.00831 0.00848 3.12041 Item Value Threshold Converged? Maximum Force 0.001946 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.126701 0.001800 NO RMS Displacement 0.038082 0.001200 NO Predicted change in Energy=-2.563780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499391 -1.137220 2.179590 2 6 0 0.764879 -0.514830 2.655778 3 6 0 0.699963 0.997855 2.790595 4 6 0 -0.600540 1.583636 2.354225 5 6 0 -1.777677 0.862076 2.556156 6 6 0 -1.722965 -0.534270 2.465081 7 1 0 1.545180 1.451140 2.205597 8 1 0 1.615888 -0.782038 1.969381 9 1 0 1.013453 -0.959240 3.656652 10 1 0 -0.457376 -2.212214 1.940242 11 1 0 -0.638529 2.681477 2.269645 12 1 0 -2.749781 1.374724 2.615344 13 1 0 -2.649678 -1.128388 2.466663 14 1 0 0.893820 1.284799 3.856361 15 6 0 -1.665534 -0.659154 -0.409694 16 6 0 -0.337966 -0.300211 0.161421 17 6 0 -0.307398 1.104002 0.282164 18 6 0 -1.614496 1.611173 -0.225852 19 8 0 -2.411507 0.517818 -0.616649 20 1 0 0.521527 -0.958373 0.019437 21 1 0 0.587896 1.735886 0.203396 22 8 0 -2.109514 2.718118 -0.364605 23 8 0 -2.208860 -1.704041 -0.730803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487448 0.000000 3 C 2.523950 1.520068 0.000000 4 C 2.728330 2.521679 1.491599 0.000000 5 C 2.402707 2.893162 2.492409 1.395377 0.000000 6 C 1.393623 2.495217 2.885125 2.399511 1.400383 7 H 3.298568 2.162538 1.123423 2.154939 3.392826 8 H 2.155168 1.125503 2.163638 3.264518 3.816242 9 H 2.121812 1.122959 2.162996 3.281388 3.509800 10 H 1.102119 2.210658 3.516686 3.821042 3.402030 11 H 3.822292 3.512127 2.213037 1.101749 2.165633 12 H 3.400588 3.990600 3.474692 2.175101 1.100589 13 H 2.169383 3.474394 3.980696 3.400983 2.174935 14 H 3.258646 2.167186 1.120613 2.139820 3.001021 15 C 2.879727 3.914697 4.310813 3.715316 3.335113 16 C 2.190810 2.735716 3.110439 2.902795 3.026291 17 C 2.942815 3.066666 2.705231 2.146956 2.718692 18 C 3.818806 4.299431 3.851213 2.772303 2.885713 19 O 3.770185 4.675957 4.639074 3.638910 3.253759 20 H 2.395939 2.684445 3.396762 3.629337 3.877540 21 H 3.652708 3.333350 2.692740 2.462037 3.448907 22 O 4.891733 5.276059 4.561552 3.309999 3.476471 23 O 3.422566 4.661145 5.306764 4.786744 4.192252 6 7 8 9 10 6 C 0.000000 7 H 3.832748 0.000000 8 H 3.384530 2.246749 0.000000 9 H 3.014701 2.863254 1.800336 0.000000 10 H 2.166257 4.183396 2.518864 2.584443 0.000000 11 H 3.399298 2.507273 4.143488 4.231743 4.908109 12 H 2.172830 4.315139 4.912022 4.549027 4.310106 13 H 1.100807 4.931425 4.308399 3.855284 2.501597 14 H 3.477389 1.782403 2.890310 2.256082 4.210267 15 C 2.878059 4.647771 4.054977 4.878749 3.064938 16 C 2.698121 3.285137 2.705259 3.804904 2.614234 17 C 3.074555 2.692981 3.178503 4.169986 3.710661 18 C 3.443228 3.990127 4.580600 5.346679 4.544138 19 O 3.328370 4.948893 4.959546 5.672139 4.220119 20 H 3.346458 3.410706 2.242990 3.670330 2.493965 21 H 3.950811 2.237473 3.242748 4.401111 4.438100 22 O 4.328345 4.644133 5.619360 6.280636 5.687711 23 O 3.437752 5.715805 4.771769 5.494342 3.234257 11 12 13 14 15 11 H 0.000000 12 H 2.506890 0.000000 13 H 4.312610 2.509521 0.000000 14 H 2.610837 3.850200 4.506786 0.000000 15 C 4.403795 3.803039 3.076060 5.341206 0.000000 16 C 3.664071 3.826749 3.368090 4.205014 1.489111 17 C 2.558937 3.388548 3.904084 3.774984 2.330648 18 C 2.885406 3.068742 3.978245 4.802358 2.278330 19 O 4.019399 3.360729 3.503360 5.614381 1.408747 20 H 4.433698 4.783674 4.009284 4.460091 2.248760 21 H 2.582179 4.133766 4.879378 3.693403 3.345153 22 O 3.017352 3.330878 4.806606 5.375033 3.406628 23 O 5.540884 4.579093 3.278641 6.293001 1.220697 16 17 18 19 20 16 C 0.000000 17 C 1.409726 0.000000 18 C 2.330859 1.491244 0.000000 19 O 2.360962 2.361938 1.408324 0.000000 20 H 1.091817 2.238198 3.350423 3.344613 0.000000 21 H 2.237113 1.098651 2.247296 3.339549 2.701348 22 O 3.539124 2.504257 1.220500 2.235184 4.537230 23 O 2.503407 3.539316 3.405714 2.233999 2.928121 21 22 23 21 H 0.000000 22 O 2.926333 0.000000 23 O 4.530747 4.438407 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 -1.374227 1.368810 0.241162 2 6 0 -2.420142 0.671845 -0.554328 3 6 0 -2.365664 -0.844234 -0.458705 4 6 0 -1.228979 -1.352958 0.362280 5 6 0 -0.799643 -0.616278 1.466839 6 6 0 -0.874553 0.780575 1.401546 7 1 0 -2.316501 -1.271973 -1.496348 8 1 0 -2.352213 0.970055 -1.637478 9 1 0 -3.422714 1.023791 -0.190982 10 1 0 -1.292229 2.458296 0.096376 11 1 0 -1.044047 -2.438333 0.322136 12 1 0 -0.261502 -1.103138 2.294285 13 1 0 -0.408945 1.399607 2.183713 14 1 0 -3.328622 -1.224569 -0.029950 15 6 0 1.454223 1.142768 -0.250376 16 6 0 0.272092 0.698441 -1.039421 17 6 0 0.275554 -0.711237 -1.028401 18 6 0 1.468301 -1.135496 -0.240259 19 8 0 2.142423 0.009677 0.226125 20 1 0 -0.147283 1.340470 -1.816587 21 1 0 -0.105594 -1.360530 -1.828513 22 8 0 1.954040 -2.211928 0.067919 23 8 0 1.933271 2.226364 0.043623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550627 0.8624022 0.6534981 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 468.7947480430 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.013589 -0.001889 -0.010686 Ang= 1.99 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) = -0.507126149346E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.003748959 0.003728344 0.000343134 2 6 0.003160875 -0.000697307 -0.001647654 3 6 0.002316272 0.001624181 -0.004240527 4 6 0.000577662 -0.002352991 0.003193677 5 6 0.001960889 -0.002448384 -0.001509152 6 6 0.001510161 0.001441225 0.000016568 7 1 -0.000431460 0.001511292 -0.001002189 8 1 -0.001419371 -0.001550858 0.000587248 9 1 -0.000109431 -0.001446604 0.001608950 10 1 0.000173471 0.000562029 -0.001026117 11 1 0.000277256 0.000255728 -0.000992152 12 1 0.000190302 0.000025331 0.000333982 13 1 -0.000190454 0.000425281 -0.000119003 14 1 -0.002543098 0.000908259 0.003340203 15 6 0.000427876 -0.000681852 0.000797563 16 6 0.000290255 0.000673725 -0.000048432 17 6 -0.000053616 0.000106010 -0.003372198 18 6 0.000037410 -0.000370557 0.001023569 19 8 0.000066889 0.000240452 -0.000585464 20 1 0.000491072 -0.000029428 -0.000131068 21 1 -0.002941026 -0.002125004 0.003714154 22 8 -0.000064107 0.000170731 -0.000340716 23 8 0.000021133 0.000030399 0.000055625 ------------------------------------------------------------------- Cartesian Forces: Max 0.004240527 RMS 0.001598266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004806042 RMS 0.000898942 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 20 21 25 28 29 32 33 34 35 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 --- -0.04271 0.00113 0.00379 0.00668 0.01200 Eigenvalues --- 0.01245 0.01419 0.01496 0.01995 0.02328 Eigenvalues --- 0.02624 0.02655 0.02779 0.03092 0.03633 Eigenvalues --- 0.03878 0.04027 0.04551 0.05265 0.05771 Eigenvalues --- 0.06077 0.06960 0.07600 0.07748 0.08102 Eigenvalues --- 0.08539 0.09392 0.10554 0.10993 0.11298 Eigenvalues --- 0.11901 0.12700 0.14445 0.16257 0.17323 Eigenvalues --- 0.18500 0.18834 0.21906 0.25223 0.28643 Eigenvalues --- 0.29623 0.30545 0.31209 0.32717 0.34015 Eigenvalues --- 0.34385 0.35154 0.35998 0.36646 0.36847 Eigenvalues --- 0.38020 0.38724 0.41510 0.43259 0.47947 Eigenvalues --- 0.49407 0.51987 0.69070 0.76856 0.81322 Eigenvalues --- 1.18894 1.19985 1.41752 Eigenvectors required to have negative eigenvalues: R13 D64 D7 D66 D23 1 -0.40768 0.22321 0.21790 -0.21349 0.20362 D38 D57 D1 D59 D72 1 -0.19675 0.19201 -0.19090 0.18087 -0.16724 RFO step: Lambda0=5.143469704D-07 Lambda=-1.41649140D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03589515 RMS(Int)= 0.00070387 Iteration 2 RMS(Cart)= 0.00081170 RMS(Int)= 0.00036057 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00036057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81087 0.00096 0.00000 0.00544 0.00542 2.81629 R2 2.63357 -0.00307 0.00000 -0.00067 -0.00058 2.63299 R3 2.08270 -0.00032 0.00000 0.00038 0.00038 2.08308 R4 2.87251 0.00234 0.00000 0.00347 0.00336 2.87587 R5 2.12689 -0.00106 0.00000 -0.00397 -0.00397 2.12292 R6 2.12209 0.00198 0.00000 0.00431 0.00431 2.12640 R7 2.81871 -0.00141 0.00000 -0.00034 -0.00086 2.81785 R8 2.12296 0.00081 0.00000 -0.00193 -0.00193 2.12103 R9 2.11765 0.00297 0.00000 0.00816 0.00816 2.12581 R10 5.08854 -0.00161 0.00000 -0.08185 -0.08153 5.00701 R11 2.63688 -0.00261 0.00000 -0.00366 -0.00365 2.63323 R12 2.08200 0.00007 0.00000 0.00160 0.00088 2.08288 R13 4.05716 0.00099 0.00000 0.02623 0.02637 4.08353 R14 4.65258 -0.00089 0.00000 -0.12104 -0.12141 4.53117 R15 2.64634 -0.00481 0.00000 -0.00410 -0.00399 2.64235 R16 2.07981 -0.00014 0.00000 -0.00002 -0.00002 2.07979 R17 2.08022 -0.00007 0.00000 -0.00034 -0.00034 2.07989 R18 4.87961 0.00004 0.00000 -0.16225 -0.16204 4.71757 R19 2.81401 -0.00061 0.00000 0.00080 0.00078 2.81480 R20 2.66215 0.00047 0.00000 0.00026 0.00017 2.66232 R21 2.30678 -0.00005 0.00000 -0.00026 -0.00026 2.30652 R22 2.66400 -0.00058 0.00000 -0.00178 -0.00170 2.66229 R23 2.06323 0.00042 0.00000 0.00212 0.00212 2.06535 R24 2.81804 -0.00031 0.00000 -0.00378 -0.00372 2.81432 R25 2.07615 -0.00190 0.00000 -0.00949 -0.00888 2.06727 R26 2.66135 0.00028 0.00000 0.00109 0.00105 2.66239 R27 2.30641 0.00022 0.00000 0.00002 0.00002 2.30643 A1 2.09397 0.00189 0.00000 -0.00110 -0.00122 2.09275 A2 2.03225 -0.00098 0.00000 -0.00292 -0.00290 2.02935 A3 2.09435 -0.00083 0.00000 -0.00056 -0.00052 2.09383 A4 1.99160 -0.00248 0.00000 -0.00792 -0.00828 1.98331 A5 1.92633 -0.00029 0.00000 -0.00640 -0.00626 1.92007 A6 1.88377 0.00024 0.00000 -0.00552 -0.00539 1.87838 A7 1.89931 0.00191 0.00000 0.01592 0.01605 1.91536 A8 1.90099 0.00142 0.00000 0.00293 0.00290 1.90390 A9 1.85691 -0.00069 0.00000 0.00147 0.00133 1.85824 A10 1.98461 -0.00107 0.00000 -0.00169 -0.00168 1.98293 A11 1.89992 0.00073 0.00000 0.01962 0.01948 1.91939 A12 1.90899 0.00081 0.00000 -0.00478 -0.00571 1.90328 A13 1.76126 -0.00103 0.00000 0.02163 0.02110 1.78236 A14 1.92322 -0.00029 0.00000 0.00220 0.00201 1.92523 A15 1.90551 -0.00052 0.00000 -0.03052 -0.03025 1.87526 A16 1.83566 0.00046 0.00000 0.01667 0.01688 1.85254 A17 0.95257 -0.00010 0.00000 0.02108 0.02136 0.97392 A18 2.58830 0.00050 0.00000 0.00026 -0.00125 2.58705 A19 2.08301 0.00132 0.00000 0.00575 0.00591 2.08892 A20 2.03069 -0.00001 0.00000 -0.00176 -0.00200 2.02868 A21 1.64643 -0.00030 0.00000 0.00582 0.00521 1.65165 A22 2.09127 -0.00107 0.00000 0.00420 0.00407 2.09534 A23 1.71058 -0.00046 0.00000 -0.01296 -0.01249 1.69809 A24 2.17197 -0.00084 0.00000 -0.00088 -0.00157 2.17040 A25 1.72463 0.00025 0.00000 -0.01212 -0.01203 1.71260 A26 2.06377 0.00068 0.00000 -0.00091 -0.00112 2.06264 A27 2.10834 -0.00039 0.00000 -0.00007 0.00003 2.10837 A28 2.09724 -0.00035 0.00000 0.00249 0.00256 2.09980 A29 2.07034 -0.00046 0.00000 -0.00561 -0.00573 2.06462 A30 2.10124 0.00068 0.00000 0.00492 0.00495 2.10619 A31 2.10038 -0.00032 0.00000 -0.00023 -0.00017 2.10020 A32 1.90397 -0.00032 0.00000 -0.00073 -0.00074 1.90323 A33 2.35185 0.00014 0.00000 -0.00020 -0.00019 2.35166 A34 2.02730 0.00018 0.00000 0.00095 0.00095 2.02825 A35 1.86741 0.00037 0.00000 -0.00087 -0.00079 1.86662 A36 2.10207 0.00005 0.00000 -0.00220 -0.00235 2.09972 A37 2.20747 -0.00036 0.00000 -0.00699 -0.00714 2.20033 A38 1.87783 0.00013 0.00000 -0.00017 -0.00099 1.87684 A39 1.70432 0.00023 0.00000 0.04474 0.04475 1.74907 A40 1.86564 0.00019 0.00000 0.00248 0.00229 1.86793 A41 2.19497 -0.00030 0.00000 0.00755 0.00579 2.20076 A42 2.08776 0.00021 0.00000 0.01452 0.01517 2.10293 A43 1.90344 -0.00029 0.00000 -0.00092 -0.00084 1.90260 A44 2.34996 0.00027 0.00000 0.00190 0.00183 2.35180 A45 2.02978 0.00002 0.00000 -0.00097 -0.00104 2.02875 A46 1.88408 0.00005 0.00000 0.00034 0.00028 1.88436 A47 0.86492 -0.00011 0.00000 0.02161 0.02171 0.88664 A48 1.37698 0.00058 0.00000 0.05512 0.05476 1.43173 A49 1.33482 0.00084 0.00000 0.07510 0.07578 1.41060 D1 -0.50934 -0.00044 0.00000 -0.03969 -0.03957 -0.54891 D2 -2.65441 -0.00092 0.00000 -0.04992 -0.04982 -2.70423 D3 1.60618 -0.00008 0.00000 -0.04508 -0.04503 1.56115 D4 3.00482 -0.00045 0.00000 -0.02653 -0.02649 2.97833 D5 0.85974 -0.00093 0.00000 -0.03676 -0.03673 0.82302 D6 -1.16285 -0.00008 0.00000 -0.03191 -0.03194 -1.19479 D7 0.56016 0.00082 0.00000 0.02594 0.02595 0.58611 D8 -2.74131 0.00013 0.00000 0.01943 0.01936 -2.72195 D9 -2.96728 0.00083 0.00000 0.01180 0.01186 -2.95541 D10 0.01444 0.00014 0.00000 0.00529 0.00527 0.01971 D11 -0.05057 0.00015 0.00000 0.03220 0.03196 -0.01860 D12 -2.20178 0.00071 0.00000 0.01583 0.01570 -2.18608 D13 2.08448 -0.00066 0.00000 -0.01202 -0.01205 2.07243 D14 -1.22283 0.00033 0.00000 0.04426 0.04468 -1.17814 D15 2.10914 -0.00052 0.00000 0.03042 0.03014 2.13928 D16 -0.04207 0.00004 0.00000 0.01405 0.01388 -0.02820 D17 -2.03900 -0.00133 0.00000 -0.01380 -0.01387 -2.05287 D18 0.93688 -0.00035 0.00000 0.04249 0.04286 0.97974 D19 -2.15650 0.00046 0.00000 0.04240 0.04222 -2.11428 D20 1.97547 0.00103 0.00000 0.02604 0.02596 2.00143 D21 -0.02146 -0.00035 0.00000 -0.00181 -0.00179 -0.02325 D22 2.95442 0.00064 0.00000 0.05447 0.05494 3.00936 D23 0.59081 -0.00012 0.00000 -0.01360 -0.01354 0.57727 D24 -2.96568 0.00021 0.00000 0.00792 0.00802 -2.95766 D25 -1.18431 0.00034 0.00000 -0.00306 -0.00323 -1.18754 D26 2.72924 -0.00015 0.00000 0.01247 0.01234 2.74158 D27 -0.82725 0.00018 0.00000 0.03400 0.03390 -0.79335 D28 0.95412 0.00031 0.00000 0.02301 0.02266 0.97677 D29 -1.54615 -0.00005 0.00000 0.01638 0.01656 -1.52960 D30 1.18054 0.00028 0.00000 0.03790 0.03811 1.21865 D31 2.96191 0.00041 0.00000 0.02692 0.02687 2.98878 D32 2.45611 -0.00062 0.00000 -0.00527 -0.00516 2.45095 D33 1.03159 -0.00125 0.00000 -0.05663 -0.05761 0.97398 D34 -1.98621 0.00098 0.00000 0.00407 0.00487 -1.98134 D35 2.87246 0.00036 0.00000 -0.04730 -0.04758 2.82488 D36 -0.98613 0.00105 0.00000 0.09842 0.09897 -0.88716 D37 -2.41065 0.00042 0.00000 0.04705 0.04652 -2.36413 D38 -0.58881 -0.00058 0.00000 -0.00217 -0.00208 -0.59089 D39 2.73048 -0.00012 0.00000 -0.01201 -0.01191 2.71857 D40 2.98221 -0.00120 0.00000 -0.02304 -0.02305 2.95916 D41 0.01831 -0.00075 0.00000 -0.03288 -0.03287 -0.01456 D42 1.14943 -0.00089 0.00000 -0.00169 -0.00205 1.14737 D43 -1.81447 -0.00043 0.00000 -0.01153 -0.01188 -1.82635 D44 1.17262 -0.00025 0.00000 0.01258 0.01267 1.18529 D45 -1.79128 0.00020 0.00000 0.00274 0.00285 -1.78843 D46 1.17089 -0.00052 0.00000 -0.04709 -0.04656 1.12433 D47 3.09944 -0.00019 0.00000 -0.02707 -0.02646 3.07298 D48 -0.93162 -0.00173 0.00000 -0.05198 -0.05154 -0.98316 D49 0.99693 -0.00140 0.00000 -0.03195 -0.03144 0.96549 D50 -3.06103 -0.00055 0.00000 -0.04967 -0.04952 -3.11055 D51 -1.13248 -0.00022 0.00000 -0.02964 -0.02942 -1.16190 D52 0.00136 -0.00005 0.00000 -0.00436 -0.00446 -0.00310 D53 -2.98044 0.00055 0.00000 0.00166 0.00162 -2.97882 D54 2.96643 -0.00051 0.00000 0.00515 0.00505 2.97147 D55 -0.01537 0.00009 0.00000 0.01117 0.01113 -0.00424 D56 -0.00534 0.00028 0.00000 0.00195 0.00193 -0.00341 D57 -2.69742 0.00027 0.00000 0.02359 0.02356 -2.67386 D58 3.12225 0.00001 0.00000 0.00399 0.00400 3.12625 D59 0.43017 0.00000 0.00000 0.02563 0.02562 0.45579 D60 0.01698 -0.00028 0.00000 -0.00907 -0.00904 0.00793 D61 -3.11354 -0.00006 0.00000 -0.01068 -0.01067 -3.12421 D62 1.80768 0.00021 0.00000 0.05656 0.05639 1.86407 D63 -0.00779 -0.00017 0.00000 0.00552 0.00554 -0.00225 D64 -2.60468 -0.00047 0.00000 -0.04393 -0.04404 -2.64872 D65 -1.81857 0.00038 0.00000 0.03499 0.03491 -1.78366 D66 2.64914 -0.00001 0.00000 -0.01605 -0.01594 2.63320 D67 0.05224 -0.00031 0.00000 -0.06551 -0.06551 -0.01327 D68 -1.91999 -0.00027 0.00000 -0.02866 -0.02836 -1.94835 D69 1.22076 -0.00005 0.00000 -0.01779 -0.01744 1.20333 D70 0.01852 0.00001 0.00000 -0.01132 -0.01131 0.00721 D71 -3.12390 0.00023 0.00000 -0.00044 -0.00039 -3.12429 D72 2.65528 0.00010 0.00000 0.03223 0.03174 2.68702 D73 -0.48715 0.00031 0.00000 0.04311 0.04266 -0.44449 D74 -1.47363 0.00018 0.00000 0.06917 0.06994 -1.40369 D75 -2.35936 0.00042 0.00000 0.05947 0.05853 -2.30083 D76 2.27487 -0.00012 0.00000 0.01770 0.01836 2.29323 D77 1.38914 0.00012 0.00000 0.00800 0.00695 1.39609 D78 -0.02185 0.00017 0.00000 0.01254 0.01251 -0.00934 D79 3.12041 0.00000 0.00000 0.00391 0.00386 3.12427 Item Value Threshold Converged? Maximum Force 0.004806 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.116392 0.001800 NO RMS Displacement 0.035778 0.001200 NO Predicted change in Energy=-8.113615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516039 -1.115693 2.159704 2 6 0 0.762085 -0.527034 2.650547 3 6 0 0.723892 0.988370 2.785110 4 6 0 -0.576796 1.591781 2.375706 5 6 0 -1.760716 0.887514 2.585528 6 6 0 -1.728313 -0.506091 2.476110 7 1 0 1.566496 1.446405 2.202007 8 1 0 1.607945 -0.826793 1.974752 9 1 0 0.981669 -0.980341 3.656760 10 1 0 -0.490360 -2.185187 1.893935 11 1 0 -0.596758 2.689908 2.282990 12 1 0 -2.722295 1.415461 2.674486 13 1 0 -2.663747 -1.086013 2.482110 14 1 0 0.900737 1.266033 3.860794 15 6 0 -1.637478 -0.685658 -0.431803 16 6 0 -0.331433 -0.291261 0.166014 17 6 0 -0.340053 1.112764 0.281896 18 6 0 -1.649409 1.585890 -0.246951 19 8 0 -2.406779 0.472219 -0.660551 20 1 0 0.551528 -0.919965 0.025927 21 1 0 0.536660 1.766674 0.259335 22 8 0 -2.171107 2.679038 -0.396984 23 8 0 -2.148337 -1.745297 -0.757299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490318 0.000000 3 C 2.521041 1.521847 0.000000 4 C 2.716756 2.521412 1.491142 0.000000 5 C 2.396536 2.893043 2.494651 1.393444 0.000000 6 C 1.393318 2.496587 2.888287 2.395232 1.398269 7 H 3.301983 2.177780 1.122402 2.155228 3.395555 8 H 2.151507 1.123403 2.175558 3.283803 3.828809 9 H 2.121939 1.125242 2.168420 3.268902 3.486703 10 H 1.102320 2.211458 3.512843 3.808551 3.396115 11 H 3.808453 3.511448 2.211667 1.102215 2.166784 12 H 3.396956 3.989332 3.474313 2.173368 1.100580 13 H 2.171975 3.475219 3.983839 3.396655 2.172779 14 H 3.251705 2.167721 1.124930 2.120071 2.975385 15 C 2.856303 3.909468 4.327467 3.767476 3.405047 16 C 2.165310 2.724752 3.100134 2.913552 3.047361 17 C 2.919444 3.084502 2.722781 2.160913 2.715832 18 C 3.791447 4.321486 3.896535 2.833525 2.919427 19 O 3.748360 4.690796 4.684026 3.717676 3.335700 20 H 2.393954 2.662209 3.359248 3.619868 3.894228 21 H 3.609380 3.321116 2.649595 2.397790 3.385563 22 O 4.865788 5.307537 4.622240 3.378130 3.503335 23 O 3.401427 4.644151 5.317077 4.839582 4.272755 6 7 8 9 10 6 C 0.000000 7 H 3.839679 0.000000 8 H 3.388927 2.284905 0.000000 9 H 2.993802 2.889190 1.801374 0.000000 10 H 2.165830 4.184976 2.500930 2.593467 0.000000 11 H 3.395897 2.496503 4.162080 4.224855 4.891752 12 H 2.172491 4.314850 4.926288 4.519302 4.307605 13 H 1.100628 4.938274 4.309520 3.831453 2.505543 14 H 3.459722 1.796481 2.904690 2.257073 4.208872 15 C 2.914868 4.663485 4.042796 4.864475 2.995585 16 C 2.708129 3.281293 2.705460 3.792674 2.568642 17 C 3.059825 2.726366 3.228365 4.185420 3.673927 18 C 3.434774 4.044613 4.622484 5.361629 4.488631 19 O 3.355004 4.993014 4.974963 5.677207 4.154500 20 H 3.372293 3.371230 2.218697 3.656721 2.485110 21 H 3.899956 2.221961 3.288827 4.391654 4.398170 22 O 4.312283 4.716335 5.674259 6.305861 5.633285 23 O 3.488121 5.722276 4.734703 5.464981 3.157759 11 12 13 14 15 11 H 0.000000 12 H 2.509062 0.000000 13 H 4.309254 2.509543 0.000000 14 H 2.599880 3.815236 4.487587 0.000000 15 C 4.455069 3.903916 3.115189 5.355187 0.000000 16 C 3.665972 3.862842 3.381659 4.194617 1.489526 17 C 2.560793 3.389866 3.882668 3.790985 2.329592 18 C 2.954240 3.116877 3.951673 4.845526 2.279087 19 O 4.105942 3.480191 3.517163 5.657947 1.408839 20 H 4.409544 4.815288 4.049494 4.427950 2.248592 21 H 2.496433 4.071498 4.829199 3.654272 3.349400 22 O 3.108208 3.366654 4.765237 5.437047 3.406926 23 O 5.596588 4.700741 3.345755 6.300139 1.220557 16 17 18 19 20 16 C 0.000000 17 C 1.408825 0.000000 18 C 2.330514 1.489275 0.000000 19 O 2.360756 2.360055 1.408878 0.000000 20 H 1.092938 2.234373 3.346325 3.340809 0.000000 21 H 2.235485 1.093953 2.251201 3.344494 2.696800 22 O 3.538932 2.503368 1.220513 2.234963 4.532595 23 O 2.503571 3.538125 3.406786 2.234620 2.929828 21 22 23 21 H 0.000000 22 O 2.931751 0.000000 23 O 4.536155 4.439040 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 -1.326984 1.360468 0.277092 2 6 0 -2.403506 0.739030 -0.545077 3 6 0 -2.394121 -0.782457 -0.513313 4 6 0 -1.294096 -1.355837 0.314145 5 6 0 -0.858906 -0.676260 1.450134 6 6 0 -0.877924 0.721750 1.431093 7 1 0 -2.346679 -1.187477 -1.559015 8 1 0 -2.330899 1.096860 -1.607489 9 1 0 -3.390148 1.109196 -0.150510 10 1 0 -1.191141 2.448261 0.161498 11 1 0 -1.133686 -2.442731 0.225784 12 1 0 -0.365314 -1.213860 2.273924 13 1 0 -0.403006 1.295193 2.241648 14 1 0 -3.366554 -1.146672 -0.080661 15 6 0 1.473406 1.139674 -0.240145 16 6 0 0.279824 0.703186 -1.017016 17 6 0 0.280991 -0.705637 -1.014722 18 6 0 1.476361 -1.139411 -0.239563 19 8 0 2.165715 0.001169 0.217391 20 1 0 -0.134429 1.345058 -1.798622 21 1 0 -0.142779 -1.351713 -1.789150 22 8 0 1.961924 -2.218800 0.058429 23 8 0 1.956657 2.220237 0.057532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568294 0.8525400 0.6479039 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 468.1690415042 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.010650 0.002551 0.005978 Ang= -1.43 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) = -0.514542477195E-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 -0.000796718 0.000811548 0.000067164 2 6 0.000756908 -0.000406381 -0.001072860 3 6 -0.000063377 0.000768579 -0.000027822 4 6 0.000224772 -0.000528882 0.000247379 5 6 0.000407458 -0.001075531 -0.000488962 6 6 0.000174362 0.000911133 -0.000226440 7 1 -0.000241555 0.000035570 -0.000439767 8 1 -0.000248985 -0.000213968 0.000389198 9 1 -0.000043178 -0.000300206 0.000359833 10 1 0.000037259 0.000126356 -0.000179228 11 1 -0.000089851 0.000005028 -0.000176077 12 1 0.000083013 -0.000011277 -0.000031805 13 1 -0.000024083 0.000114885 -0.000110599 14 1 -0.000120014 0.000225190 0.000958343 15 6 -0.000031301 -0.000227129 0.000403504 16 6 0.000181002 0.000128971 -0.000448041 17 6 0.000182323 0.000142068 0.000330379 18 6 0.000095701 -0.000145661 0.000414720 19 8 -0.000029020 0.000028886 0.000043098 20 1 0.000104850 -0.000111393 0.000064364 21 1 -0.000561003 -0.000364279 -0.000112822 22 8 -0.000023809 0.000005028 -0.000006116 23 8 0.000025248 0.000081466 0.000042556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075531 RMS 0.000377231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592427 RMS 0.000281592 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 20 21 25 27 28 29 31 32 33 34 35 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04302 -0.00190 0.00469 0.00799 0.01222 Eigenvalues --- 0.01312 0.01436 0.01491 0.01981 0.02336 Eigenvalues --- 0.02611 0.02665 0.02819 0.03103 0.03647 Eigenvalues --- 0.03915 0.04059 0.04574 0.05364 0.05970 Eigenvalues --- 0.06091 0.06979 0.07671 0.07701 0.08159 Eigenvalues --- 0.08508 0.09401 0.10508 0.11032 0.11297 Eigenvalues --- 0.11934 0.12713 0.14617 0.16450 0.17339 Eigenvalues --- 0.18515 0.18935 0.21975 0.25324 0.28778 Eigenvalues --- 0.29662 0.30567 0.31307 0.32965 0.34074 Eigenvalues --- 0.34458 0.35170 0.36014 0.36715 0.36847 Eigenvalues --- 0.38099 0.38744 0.41536 0.43362 0.48052 Eigenvalues --- 0.49432 0.51991 0.69025 0.76866 0.81355 Eigenvalues --- 1.18913 1.19996 1.42558 Eigenvectors required to have negative eigenvalues: R13 D7 D64 D66 D23 1 -0.40415 0.21800 0.21656 -0.21425 0.20103 D38 D1 D57 D59 D39 1 -0.20010 -0.19561 0.19484 0.18428 -0.16863 RFO step: Lambda0=1.449594537D-06 Lambda=-1.96139051D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06470039 RMS(Int)= 0.00279773 Iteration 2 RMS(Cart)= 0.00326671 RMS(Int)= 0.00090563 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00090559 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81629 0.00025 0.00000 0.00339 0.00344 2.81973 R2 2.63299 -0.00062 0.00000 -0.00193 -0.00158 2.63141 R3 2.08308 -0.00008 0.00000 -0.00006 -0.00006 2.08302 R4 2.87587 0.00061 0.00000 0.01340 0.01276 2.88864 R5 2.12292 -0.00036 0.00000 -0.00886 -0.00886 2.11407 R6 2.12640 0.00043 0.00000 0.00541 0.00541 2.13181 R7 2.81785 -0.00045 0.00000 -0.00630 -0.00803 2.80982 R8 2.12103 0.00006 0.00000 -0.00033 -0.00033 2.12070 R9 2.12581 0.00095 0.00000 0.01482 0.01482 2.14063 R10 5.00701 -0.00008 0.00000 0.04994 0.04828 5.05529 R11 2.63323 -0.00059 0.00000 -0.00351 -0.00328 2.62995 R12 2.08288 -0.00006 0.00000 0.00236 0.00251 2.08539 R13 4.08353 -0.00072 0.00000 0.02235 0.02276 4.10629 R14 4.53117 -0.00015 0.00000 0.04519 0.04607 4.57724 R15 2.64235 -0.00159 0.00000 -0.01319 -0.01258 2.62977 R16 2.07979 -0.00008 0.00000 0.00077 0.00077 2.08056 R17 2.07989 -0.00004 0.00000 0.00007 0.00007 2.07995 R18 4.71757 0.00019 0.00000 0.04835 0.04935 4.76692 R19 2.81480 -0.00016 0.00000 -0.00208 -0.00204 2.81276 R20 2.66232 0.00010 0.00000 0.00115 0.00113 2.66345 R21 2.30652 -0.00009 0.00000 -0.00015 -0.00015 2.30637 R22 2.66229 0.00001 0.00000 -0.00130 -0.00125 2.66104 R23 2.06535 0.00014 0.00000 0.00128 0.00128 2.06663 R24 2.81432 -0.00028 0.00000 -0.00075 -0.00077 2.81355 R25 2.06727 -0.00034 0.00000 -0.00770 -0.00721 2.06006 R26 2.66239 0.00007 0.00000 0.00182 0.00177 2.66416 R27 2.30643 0.00002 0.00000 0.00029 0.00029 2.30673 A1 2.09275 0.00051 0.00000 -0.00525 -0.00614 2.08661 A2 2.02935 -0.00025 0.00000 -0.00083 -0.00038 2.02897 A3 2.09383 -0.00021 0.00000 0.00033 0.00077 2.09459 A4 1.98331 -0.00063 0.00000 -0.00185 -0.00482 1.97849 A5 1.92007 0.00002 0.00000 -0.00097 -0.00024 1.91984 A6 1.87838 0.00017 0.00000 -0.01207 -0.01086 1.86751 A7 1.91536 0.00039 0.00000 0.01013 0.01117 1.92654 A8 1.90390 0.00027 0.00000 0.00323 0.00372 1.90762 A9 1.85824 -0.00020 0.00000 0.00132 0.00084 1.85908 A10 1.98293 -0.00036 0.00000 -0.00856 -0.01080 1.97212 A11 1.91939 -0.00003 0.00000 -0.01268 -0.00990 1.90950 A12 1.90328 0.00031 0.00000 0.00648 0.00583 1.90911 A13 1.78236 -0.00053 0.00000 0.06692 0.06603 1.84838 A14 1.92523 -0.00002 0.00000 -0.00407 -0.00643 1.91880 A15 1.87526 0.00004 0.00000 0.01660 0.02029 1.89556 A16 1.85254 0.00010 0.00000 0.00401 0.00249 1.85502 A17 0.97392 0.00007 0.00000 -0.06383 -0.06203 0.91189 A18 2.58705 0.00025 0.00000 -0.08098 -0.08053 2.50652 A19 2.08892 0.00044 0.00000 0.02624 0.02552 2.11444 A20 2.02868 -0.00001 0.00000 0.00377 0.00387 2.03255 A21 1.65165 -0.00005 0.00000 -0.01694 -0.01745 1.63420 A22 2.09534 -0.00031 0.00000 -0.02077 -0.02035 2.07499 A23 1.69809 -0.00047 0.00000 -0.02132 -0.02021 1.67788 A24 2.17040 -0.00055 0.00000 -0.03055 -0.03041 2.13999 A25 1.71260 0.00025 0.00000 0.01622 0.01569 1.72829 A26 2.06264 0.00018 0.00000 0.00702 0.00619 2.06884 A27 2.10837 -0.00011 0.00000 -0.00887 -0.00850 2.09987 A28 2.09980 -0.00010 0.00000 -0.00043 -0.00003 2.09977 A29 2.06462 -0.00012 0.00000 -0.00796 -0.00865 2.05597 A30 2.10619 0.00014 0.00000 0.00438 0.00470 2.11089 A31 2.10020 -0.00005 0.00000 0.00329 0.00368 2.10388 A32 1.90323 -0.00008 0.00000 -0.00245 -0.00237 1.90085 A33 2.35166 0.00005 0.00000 0.00155 0.00151 2.35317 A34 2.02825 0.00003 0.00000 0.00091 0.00087 2.02912 A35 1.86662 0.00000 0.00000 0.00341 0.00328 1.86989 A36 2.09972 0.00008 0.00000 0.01614 0.01588 2.11560 A37 2.20033 0.00001 0.00000 0.00020 -0.00026 2.20007 A38 1.87684 -0.00013 0.00000 -0.00352 -0.00372 1.87311 A39 1.74907 -0.00039 0.00000 0.00105 0.00114 1.75021 A40 1.86793 0.00012 0.00000 -0.00132 -0.00127 1.86666 A41 2.20076 0.00002 0.00000 -0.00107 -0.00139 2.19937 A42 2.10293 -0.00009 0.00000 -0.00479 -0.00469 2.09824 A43 1.90260 -0.00008 0.00000 -0.00027 -0.00028 1.90232 A44 2.35180 0.00006 0.00000 0.00111 0.00111 2.35291 A45 2.02875 0.00002 0.00000 -0.00079 -0.00079 2.02795 A46 1.88436 0.00004 0.00000 0.00067 0.00065 1.88500 A47 0.88664 -0.00011 0.00000 -0.00940 -0.00950 0.87714 A48 1.43173 -0.00042 0.00000 -0.03345 -0.03373 1.39801 A49 1.41060 -0.00017 0.00000 0.00402 0.00320 1.41380 D1 -0.54891 -0.00001 0.00000 -0.09874 -0.09826 -0.64717 D2 -2.70423 -0.00008 0.00000 -0.10993 -0.10922 -2.81345 D3 1.56115 0.00005 0.00000 -0.10428 -0.10410 1.45706 D4 2.97833 -0.00009 0.00000 -0.08314 -0.08310 2.89523 D5 0.82302 -0.00015 0.00000 -0.09433 -0.09406 0.72895 D6 -1.19479 -0.00003 0.00000 -0.08868 -0.08894 -1.28373 D7 0.58611 0.00012 0.00000 0.00908 0.00852 0.59463 D8 -2.72195 -0.00008 0.00000 0.00739 0.00698 -2.71498 D9 -2.95541 0.00020 0.00000 -0.00742 -0.00755 -2.96296 D10 0.01971 0.00000 0.00000 -0.00911 -0.00909 0.01062 D11 -0.01860 -0.00001 0.00000 0.13927 0.13802 0.11942 D12 -2.18608 0.00030 0.00000 0.16076 0.16158 -2.02450 D13 2.07243 0.00003 0.00000 0.15934 0.16084 2.23327 D14 -1.17814 0.00022 0.00000 0.11220 0.11234 -1.06581 D15 2.13928 -0.00014 0.00000 0.14441 0.14277 2.28205 D16 -0.02820 0.00017 0.00000 0.16590 0.16632 0.13813 D17 -2.05287 -0.00010 0.00000 0.16448 0.16559 -1.88728 D18 0.97974 0.00009 0.00000 0.11734 0.11708 1.09682 D19 -2.11428 -0.00001 0.00000 0.15355 0.15233 -1.96195 D20 2.00143 0.00031 0.00000 0.17504 0.17589 2.17731 D21 -0.02325 0.00003 0.00000 0.17362 0.17515 0.15190 D22 3.00936 0.00022 0.00000 0.12649 0.12665 3.13601 D23 0.57727 -0.00002 0.00000 -0.11043 -0.11038 0.46689 D24 -2.95766 0.00022 0.00000 -0.09076 -0.08992 -3.04759 D25 -1.18754 0.00047 0.00000 -0.08054 -0.08061 -1.26815 D26 2.74158 -0.00035 0.00000 -0.13667 -0.13596 2.60563 D27 -0.79335 -0.00011 0.00000 -0.11699 -0.11550 -0.90885 D28 0.97677 0.00014 0.00000 -0.10677 -0.10618 0.87059 D29 -1.52960 -0.00022 0.00000 -0.12477 -0.12503 -1.65463 D30 1.21865 0.00002 0.00000 -0.10509 -0.10458 1.11408 D31 2.98878 0.00027 0.00000 -0.09488 -0.09526 2.89352 D32 2.45095 -0.00012 0.00000 -0.04041 -0.04160 2.40935 D33 0.97398 -0.00024 0.00000 -0.07315 -0.07410 0.89988 D34 -1.98134 0.00019 0.00000 -0.10071 -0.10366 -2.08500 D35 2.82488 0.00006 0.00000 -0.13346 -0.13616 2.68872 D36 -0.88716 0.00017 0.00000 -0.09970 -0.09713 -0.98430 D37 -2.36413 0.00004 0.00000 -0.13244 -0.12963 -2.49376 D38 -0.59089 -0.00017 0.00000 0.01817 0.01945 -0.57144 D39 2.71857 0.00006 0.00000 0.03354 0.03444 2.75301 D40 2.95916 -0.00050 0.00000 -0.00835 -0.00730 2.95186 D41 -0.01456 -0.00026 0.00000 0.00701 0.00769 -0.00687 D42 1.14737 -0.00041 0.00000 -0.00855 -0.00813 1.13924 D43 -1.82635 -0.00018 0.00000 0.00682 0.00686 -1.81949 D44 1.18529 -0.00008 0.00000 0.02597 0.02490 1.21019 D45 -1.78843 0.00016 0.00000 0.04134 0.03989 -1.74854 D46 1.12433 -0.00016 0.00000 -0.04113 -0.04105 1.08328 D47 3.07298 -0.00023 0.00000 -0.04327 -0.04316 3.02981 D48 -0.98316 -0.00052 0.00000 -0.06099 -0.06073 -1.04389 D49 0.96549 -0.00059 0.00000 -0.06313 -0.06284 0.90265 D50 -3.11055 -0.00014 0.00000 -0.03803 -0.03821 3.13443 D51 -1.16190 -0.00021 0.00000 -0.04017 -0.04032 -1.20222 D52 -0.00310 0.00002 0.00000 0.02697 0.02679 0.02369 D53 -2.97882 0.00020 0.00000 0.02854 0.02822 -2.95060 D54 2.97147 -0.00022 0.00000 0.01084 0.01096 2.98243 D55 -0.00424 -0.00004 0.00000 0.01241 0.01239 0.00815 D56 -0.00341 0.00008 0.00000 -0.00553 -0.00550 -0.00890 D57 -2.67386 -0.00010 0.00000 -0.04174 -0.04198 -2.71584 D58 3.12625 0.00008 0.00000 -0.00474 -0.00464 3.12161 D59 0.45579 -0.00010 0.00000 -0.04095 -0.04112 0.41467 D60 0.00793 -0.00007 0.00000 0.00090 0.00085 0.00879 D61 -3.12421 -0.00007 0.00000 0.00026 0.00017 -3.12404 D62 1.86407 -0.00050 0.00000 0.00677 0.00681 1.87088 D63 -0.00225 -0.00006 0.00000 0.00761 0.00761 0.00536 D64 -2.64872 -0.00014 0.00000 0.02378 0.02380 -2.62492 D65 -1.78366 -0.00029 0.00000 0.05132 0.05127 -1.73240 D66 2.63320 0.00016 0.00000 0.05216 0.05207 2.68526 D67 -0.01327 0.00007 0.00000 0.06833 0.06826 0.05499 D68 -1.94835 0.00028 0.00000 -0.00351 -0.00334 -1.95169 D69 1.20333 0.00017 0.00000 -0.01051 -0.01034 1.19299 D70 0.00721 0.00002 0.00000 -0.00735 -0.00736 -0.00014 D71 -3.12429 -0.00010 0.00000 -0.01435 -0.01436 -3.13865 D72 2.68702 0.00013 0.00000 -0.02124 -0.02137 2.66565 D73 -0.44449 0.00002 0.00000 -0.02823 -0.02837 -0.47286 D74 -1.40369 -0.00007 0.00000 0.00261 0.00218 -1.40151 D75 -2.30083 0.00000 0.00000 0.00917 0.00940 -2.29144 D76 2.29323 -0.00022 0.00000 0.01969 0.01928 2.31252 D77 1.39609 -0.00015 0.00000 0.02625 0.02650 1.42259 D78 -0.00934 0.00003 0.00000 0.00385 0.00389 -0.00545 D79 3.12427 0.00012 0.00000 0.00940 0.00943 3.13370 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.256030 0.001800 NO RMS Displacement 0.064252 0.001200 NO Predicted change in Energy=-8.038252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535351 -1.100739 2.125340 2 6 0 0.733522 -0.549204 2.684131 3 6 0 0.752534 0.977761 2.752243 4 6 0 -0.555299 1.591223 2.399978 5 6 0 -1.748373 0.899175 2.585711 6 6 0 -1.745743 -0.483794 2.430858 7 1 0 1.555019 1.371314 2.073623 8 1 0 1.606477 -0.923762 2.093214 9 1 0 0.846184 -0.970243 3.724638 10 1 0 -0.516906 -2.162399 1.829407 11 1 0 -0.581620 2.692873 2.340968 12 1 0 -2.699422 1.446083 2.678289 13 1 0 -2.692338 -1.044042 2.391613 14 1 0 1.034275 1.303889 3.799831 15 6 0 -1.589946 -0.705235 -0.418723 16 6 0 -0.291639 -0.259798 0.157005 17 6 0 -0.352865 1.141310 0.283769 18 6 0 -1.693634 1.563416 -0.207041 19 8 0 -2.412104 0.422110 -0.617885 20 1 0 0.617004 -0.855899 0.034435 21 1 0 0.492502 1.827424 0.228979 22 8 0 -2.269080 2.633510 -0.324486 23 8 0 -2.061804 -1.782248 -0.745772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492139 0.000000 3 C 2.524246 1.528602 0.000000 4 C 2.706009 2.514603 1.486894 0.000000 5 C 2.383908 2.875289 2.507677 1.391709 0.000000 6 C 1.392484 2.493026 2.912185 2.392448 1.391614 7 H 3.237803 2.176227 1.122226 2.146697 3.376025 8 H 2.149367 1.118717 2.186168 3.330545 3.849762 9 H 2.117409 1.128105 2.179230 3.206243 3.394643 10 H 1.102288 2.212809 3.510514 3.796934 3.385519 11 H 3.800017 3.515454 2.211497 1.103542 2.153733 12 H 3.387515 3.970681 3.484364 2.166976 1.100988 13 H 2.174100 3.473751 4.010597 3.392880 2.169064 14 H 3.324136 2.183848 1.132774 2.137498 3.062843 15 C 2.782238 3.879504 4.286573 3.780117 3.409671 16 C 2.154279 2.742458 3.058939 2.920055 3.060050 17 C 2.907141 3.130465 2.709616 2.172957 2.702778 18 C 3.725499 4.325867 3.883824 2.844842 2.871181 19 O 3.656030 4.662803 4.656334 3.731226 3.306231 20 H 2.399949 2.669931 3.281336 3.599791 3.896705 21 H 3.636867 3.425525 2.675146 2.422171 3.381916 22 O 4.790833 5.310090 4.619298 3.383210 3.427580 23 O 3.322318 4.593309 5.270129 4.852382 4.288013 6 7 8 9 10 6 C 0.000000 7 H 3.803166 0.000000 8 H 3.397787 2.295736 0.000000 9 H 2.937445 2.951472 1.800486 0.000000 10 H 2.165525 4.103613 2.472361 2.621288 0.000000 11 H 3.384446 2.526503 4.234288 4.167923 4.882575 12 H 2.166829 4.297846 4.949671 4.416424 4.301757 13 H 1.100664 4.896438 4.310838 3.782002 2.509841 14 H 3.577485 1.804304 2.863981 2.283136 4.278304 15 C 2.862415 4.518257 4.071203 4.813771 2.885971 16 C 2.708320 3.121553 2.791522 3.811480 2.543140 17 C 3.031677 2.626119 3.373074 4.211408 3.651081 18 C 3.339505 3.973924 4.729477 5.322425 4.406076 19 O 3.249544 4.887051 5.030947 5.604694 4.032456 20 H 3.385836 3.162062 2.285221 3.699081 2.492914 21 H 3.898684 2.177083 3.505044 4.491288 4.415762 22 O 4.193254 4.686982 5.789594 6.251984 5.541670 23 O 3.446282 5.565550 4.717322 5.394471 3.027007 11 12 13 14 15 11 H 0.000000 12 H 2.480596 0.000000 13 H 4.292113 2.506582 0.000000 14 H 2.582377 3.901099 4.624230 0.000000 15 C 4.492187 3.930723 3.037770 5.359040 0.000000 16 C 3.684026 3.881278 3.372220 4.180113 1.488448 17 C 2.586841 3.366444 3.833002 3.783290 2.331006 18 C 3.000766 3.057859 3.814349 4.854262 2.280863 19 O 4.154739 3.463501 3.359347 5.671974 1.409438 20 H 4.398929 4.825740 4.067362 4.360850 2.258026 21 H 2.522546 4.041400 4.802656 3.649465 3.342224 22 O 3.155264 3.257581 4.591376 5.448857 3.408419 23 O 5.634325 4.748986 3.284161 6.306541 1.220479 16 17 18 19 20 16 C 0.000000 17 C 1.408162 0.000000 18 C 2.328568 1.488868 0.000000 19 O 2.358352 2.360232 1.409814 0.000000 20 H 1.093615 2.234202 3.354168 3.351765 0.000000 21 H 2.230818 1.090137 2.244772 3.335989 2.693245 22 O 3.537419 2.503700 1.220668 2.235359 4.542497 23 O 2.503267 3.539437 3.408702 2.235678 2.939874 21 22 23 21 H 0.000000 22 O 2.929579 0.000000 23 O 4.528172 4.440649 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 -1.255912 1.347353 0.335470 2 6 0 -2.403702 0.803446 -0.447612 3 6 0 -2.392760 -0.721003 -0.559682 4 6 0 -1.333909 -1.356698 0.268315 5 6 0 -0.849816 -0.737901 1.417052 6 6 0 -0.794106 0.652203 1.450151 7 1 0 -2.265553 -1.014910 -1.635242 8 1 0 -2.427664 1.268736 -1.464696 9 1 0 -3.346491 1.131905 0.077635 10 1 0 -1.076431 2.431443 0.248446 11 1 0 -1.214285 -2.448386 0.160084 12 1 0 -0.362204 -1.332418 2.205061 13 1 0 -0.256746 1.171378 2.258335 14 1 0 -3.398615 -1.129025 -0.235720 15 6 0 1.456088 1.140546 -0.250309 16 6 0 0.272337 0.701933 -1.038870 17 6 0 0.273738 -0.706226 -1.040921 18 6 0 1.455623 -1.140314 -0.246286 19 8 0 2.141149 0.001030 0.217355 20 1 0 -0.169152 1.346266 -1.804321 21 1 0 -0.122625 -1.346462 -1.829207 22 8 0 1.931334 -2.219481 0.068561 23 8 0 1.936803 2.221130 0.051057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573360 0.8658958 0.6559581 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 469.2463130814 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.011806 -0.004119 0.004485 Ang= -1.52 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) = -0.509670061256E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.002332105 -0.002452478 0.000710731 2 6 -0.002446471 0.002375143 0.002088745 3 6 0.002439077 -0.005046373 0.003180053 4 6 -0.000571875 0.003784642 -0.000339117 5 6 -0.001695964 0.005509640 0.000351391 6 6 -0.000360207 -0.005131746 0.000164410 7 1 0.000685147 0.000765430 0.000570705 8 1 0.001636804 0.000449739 -0.001069398 9 1 0.000208262 0.001051850 -0.000921152 10 1 -0.000040667 -0.000324322 0.000155391 11 1 0.001301580 -0.000286279 -0.000680550 12 1 -0.000263778 0.000100932 0.000476942 13 1 0.000048632 -0.000200084 0.000091289 14 1 -0.002233633 -0.001777013 -0.004205069 15 6 0.000166446 0.001111817 -0.001020845 16 6 0.000389304 -0.000366304 0.001924066 17 6 -0.001479052 -0.000532825 -0.001711189 18 6 -0.000892206 -0.000222416 -0.000032991 19 8 0.000118146 0.000026772 0.000071221 20 1 -0.000726387 0.000245524 -0.000582199 21 1 0.001357831 0.001464849 0.001058996 22 8 0.000174274 -0.000296866 -0.000301541 23 8 -0.000147367 -0.000249632 0.000020112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005509640 RMS 0.001698004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006998619 RMS 0.000979999 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 19 26 27 30 31 36 37 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04163 0.00127 0.00288 0.00796 0.01151 Eigenvalues --- 0.01226 0.01435 0.01501 0.01989 0.02320 Eigenvalues --- 0.02588 0.02663 0.02813 0.03075 0.03629 Eigenvalues --- 0.03900 0.04099 0.04571 0.05365 0.06010 Eigenvalues --- 0.06122 0.06987 0.07673 0.07846 0.08209 Eigenvalues --- 0.08614 0.09401 0.10451 0.11049 0.11292 Eigenvalues --- 0.12010 0.12713 0.14614 0.16622 0.17362 Eigenvalues --- 0.18442 0.18958 0.21903 0.25475 0.28920 Eigenvalues --- 0.29689 0.30577 0.31390 0.32930 0.34084 Eigenvalues --- 0.34510 0.35212 0.36059 0.36715 0.36837 Eigenvalues --- 0.38236 0.38785 0.41556 0.43428 0.48214 Eigenvalues --- 0.49456 0.52019 0.69178 0.76890 0.81434 Eigenvalues --- 1.18908 1.19993 1.42325 Eigenvectors required to have negative eigenvalues: R13 D66 D7 D64 D23 1 0.39196 0.22039 -0.21661 -0.21094 -0.20705 D57 D38 D59 D1 D39 1 -0.20587 0.20452 -0.19197 0.19077 0.17112 RFO step: Lambda0=5.247077596D-05 Lambda=-9.12345213D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02901521 RMS(Int)= 0.00070925 Iteration 2 RMS(Cart)= 0.00073694 RMS(Int)= 0.00026529 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00026529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81973 -0.00081 0.00000 -0.00309 -0.00309 2.81664 R2 2.63141 0.00181 0.00000 0.00154 0.00155 2.63296 R3 2.08302 0.00027 0.00000 -0.00002 -0.00002 2.08300 R4 2.88864 -0.00289 0.00000 -0.01033 -0.01041 2.87823 R5 2.11407 0.00169 0.00000 0.00672 0.00672 2.12079 R6 2.13181 -0.00122 0.00000 -0.00345 -0.00345 2.12836 R7 2.80982 0.00194 0.00000 0.00762 0.00724 2.81706 R8 2.12070 0.00041 0.00000 0.00091 0.00091 2.12161 R9 2.14063 -0.00496 0.00000 -0.01332 -0.01332 2.12731 R10 5.05529 0.00079 0.00000 -0.00853 -0.00898 5.04631 R11 2.62995 0.00179 0.00000 0.00280 0.00287 2.63282 R12 2.08539 -0.00025 0.00000 -0.00195 -0.00200 2.08339 R13 4.10629 0.00098 0.00000 -0.02071 -0.02051 4.08578 R14 4.57724 0.00007 0.00000 -0.04305 -0.04278 4.53446 R15 2.62977 0.00700 0.00000 0.00931 0.00938 2.63915 R16 2.08056 0.00032 0.00000 -0.00055 -0.00055 2.08002 R17 2.07995 0.00006 0.00000 -0.00015 -0.00015 2.07980 R18 4.76692 -0.00109 0.00000 -0.06874 -0.06847 4.69845 R19 2.81276 0.00025 0.00000 0.00086 0.00087 2.81363 R20 2.66345 -0.00055 0.00000 -0.00072 -0.00073 2.66272 R21 2.30637 0.00027 0.00000 0.00024 0.00024 2.30661 R22 2.66104 -0.00014 0.00000 0.00127 0.00129 2.66233 R23 2.06663 -0.00067 0.00000 -0.00124 -0.00124 2.06539 R24 2.81355 0.00072 0.00000 0.00150 0.00149 2.81505 R25 2.06006 0.00171 0.00000 0.00547 0.00550 2.06556 R26 2.66416 -0.00059 0.00000 -0.00160 -0.00162 2.66254 R27 2.30673 -0.00031 0.00000 -0.00026 -0.00026 2.30647 A1 2.08661 -0.00118 0.00000 0.00054 0.00029 2.08690 A2 2.02897 0.00064 0.00000 0.00207 0.00219 2.03117 A3 2.09459 0.00054 0.00000 0.00051 0.00062 2.09521 A4 1.97849 0.00191 0.00000 0.00349 0.00296 1.98145 A5 1.91984 -0.00002 0.00000 0.00236 0.00249 1.92232 A6 1.86751 -0.00026 0.00000 0.00513 0.00537 1.87288 A7 1.92654 -0.00127 0.00000 -0.00716 -0.00698 1.91955 A8 1.90762 -0.00100 0.00000 -0.00352 -0.00343 1.90419 A9 1.85908 0.00060 0.00000 -0.00020 -0.00031 1.85877 A10 1.97212 0.00172 0.00000 0.00941 0.00865 1.98077 A11 1.90950 -0.00005 0.00000 0.00571 0.00636 1.91586 A12 1.90911 -0.00110 0.00000 -0.00458 -0.00492 1.90418 A13 1.84838 0.00149 0.00000 -0.02322 -0.02332 1.82507 A14 1.91880 -0.00044 0.00000 0.00289 0.00236 1.92115 A15 1.89556 -0.00035 0.00000 -0.01608 -0.01470 1.88085 A16 1.85502 0.00010 0.00000 0.00200 0.00147 1.85650 A17 0.91189 -0.00015 0.00000 0.03791 0.03799 0.94988 A18 2.50652 -0.00046 0.00000 0.03618 0.03573 2.54225 A19 2.11444 -0.00149 0.00000 -0.01645 -0.01658 2.09786 A20 2.03255 0.00025 0.00000 -0.00554 -0.00547 2.02708 A21 1.63420 0.00016 0.00000 0.01623 0.01606 1.65026 A22 2.07499 0.00109 0.00000 0.01668 0.01668 2.09167 A23 1.67788 0.00060 0.00000 0.00962 0.00991 1.68779 A24 2.13999 0.00110 0.00000 0.01691 0.01711 2.15711 A25 1.72829 -0.00042 0.00000 -0.01285 -0.01287 1.71541 A26 2.06884 -0.00100 0.00000 -0.00457 -0.00472 2.06412 A27 2.09987 0.00054 0.00000 0.00628 0.00633 2.10620 A28 2.09977 0.00059 0.00000 0.00010 0.00016 2.09993 A29 2.05597 0.00024 0.00000 0.00596 0.00576 2.06172 A30 2.11089 -0.00027 0.00000 -0.00298 -0.00288 2.10801 A31 2.10388 0.00012 0.00000 -0.00304 -0.00293 2.10095 A32 1.90085 0.00043 0.00000 0.00173 0.00176 1.90261 A33 2.35317 -0.00021 0.00000 -0.00106 -0.00108 2.35209 A34 2.02912 -0.00022 0.00000 -0.00066 -0.00067 2.02844 A35 1.86989 -0.00018 0.00000 -0.00174 -0.00178 1.86811 A36 2.11560 -0.00036 0.00000 -0.01003 -0.01013 2.10547 A37 2.20007 0.00033 0.00000 0.00036 0.00017 2.20024 A38 1.87311 0.00037 0.00000 -0.00182 -0.00188 1.87123 A39 1.75021 0.00052 0.00000 0.01196 0.01195 1.76216 A40 1.86666 -0.00035 0.00000 -0.00003 -0.00001 1.86665 A41 2.19937 0.00005 0.00000 0.00309 0.00300 2.20236 A42 2.09824 0.00036 0.00000 0.00035 0.00037 2.09862 A43 1.90232 0.00034 0.00000 0.00063 0.00062 1.90294 A44 2.35291 -0.00004 0.00000 -0.00101 -0.00102 2.35189 A45 2.02795 -0.00030 0.00000 0.00036 0.00035 2.02831 A46 1.88500 -0.00024 0.00000 -0.00059 -0.00060 1.88440 A47 0.87714 0.00042 0.00000 0.00624 0.00617 0.88331 A48 1.39801 0.00061 0.00000 0.01512 0.01504 1.41304 A49 1.41380 0.00028 0.00000 0.00954 0.00940 1.42320 D1 -0.64717 0.00021 0.00000 0.04344 0.04350 -0.60367 D2 -2.81345 0.00050 0.00000 0.04846 0.04859 -2.76486 D3 1.45706 -0.00006 0.00000 0.04468 0.04472 1.50177 D4 2.89523 0.00007 0.00000 0.03516 0.03514 2.93037 D5 0.72895 0.00035 0.00000 0.04018 0.04023 0.76918 D6 -1.28373 -0.00020 0.00000 0.03640 0.03635 -1.24738 D7 0.59463 -0.00065 0.00000 0.00107 0.00093 0.59556 D8 -2.71498 -0.00008 0.00000 0.00037 0.00030 -2.71468 D9 -2.96296 -0.00050 0.00000 0.01002 0.00996 -2.95300 D10 0.01062 0.00007 0.00000 0.00932 0.00933 0.01995 D11 0.11942 0.00011 0.00000 -0.06676 -0.06710 0.05232 D12 -2.02450 -0.00049 0.00000 -0.08119 -0.08103 -2.10553 D13 2.23327 0.00004 0.00000 -0.08423 -0.08359 2.14969 D14 -1.06581 -0.00031 0.00000 -0.04559 -0.04572 -1.11152 D15 2.28205 0.00051 0.00000 -0.06659 -0.06703 2.21501 D16 0.13813 -0.00008 0.00000 -0.08102 -0.08096 0.05717 D17 -1.88728 0.00044 0.00000 -0.08405 -0.08352 -1.97080 D18 1.09682 0.00010 0.00000 -0.04542 -0.04565 1.05117 D19 -1.96195 -0.00009 0.00000 -0.07307 -0.07343 -2.03538 D20 2.17731 -0.00068 0.00000 -0.08750 -0.08735 2.08996 D21 0.15190 -0.00016 0.00000 -0.09054 -0.08991 0.06199 D22 3.13601 -0.00051 0.00000 -0.05190 -0.05204 3.08396 D23 0.46689 0.00004 0.00000 0.05843 0.05838 0.52527 D24 -3.04759 -0.00017 0.00000 0.04666 0.04693 -3.00066 D25 -1.26815 -0.00052 0.00000 0.03967 0.03978 -1.22837 D26 2.60563 0.00086 0.00000 0.07453 0.07460 2.68022 D27 -0.90885 0.00065 0.00000 0.06276 0.06314 -0.84571 D28 0.87059 0.00030 0.00000 0.05577 0.05599 0.92658 D29 -1.65463 0.00055 0.00000 0.06940 0.06935 -1.58527 D30 1.11408 0.00033 0.00000 0.05763 0.05790 1.17198 D31 2.89352 -0.00001 0.00000 0.05064 0.05075 2.94427 D32 2.40935 0.00096 0.00000 0.02354 0.02331 2.43266 D33 0.89988 0.00115 0.00000 0.02428 0.02408 0.92396 D34 -2.08500 -0.00020 0.00000 0.05229 0.05155 -2.03345 D35 2.68872 -0.00002 0.00000 0.05304 0.05232 2.74104 D36 -0.98430 0.00047 0.00000 0.07314 0.07411 -0.91019 D37 -2.49376 0.00065 0.00000 0.07388 0.07488 -2.41889 D38 -0.57144 0.00087 0.00000 -0.01368 -0.01331 -0.58475 D39 2.75301 0.00003 0.00000 -0.02483 -0.02457 2.72844 D40 2.95186 0.00128 0.00000 0.00320 0.00349 2.95535 D41 -0.00687 0.00043 0.00000 -0.00796 -0.00776 -0.01464 D42 1.13924 0.00114 0.00000 0.00838 0.00838 1.14762 D43 -1.81949 0.00030 0.00000 -0.00278 -0.00287 -1.82237 D44 1.21019 0.00047 0.00000 -0.00039 -0.00057 1.20962 D45 -1.74854 -0.00038 0.00000 -0.01155 -0.01182 -1.76037 D46 1.08328 -0.00012 0.00000 0.00415 0.00423 1.08751 D47 3.02981 -0.00018 0.00000 0.00840 0.00850 3.03831 D48 -1.04389 0.00128 0.00000 0.01680 0.01677 -1.02712 D49 0.90265 0.00123 0.00000 0.02104 0.02103 0.92368 D50 3.13443 0.00010 0.00000 -0.00006 -0.00007 3.13436 D51 -1.20222 0.00005 0.00000 0.00419 0.00420 -1.19803 D52 0.02369 -0.00003 0.00000 -0.01316 -0.01315 0.01054 D53 -2.95060 -0.00055 0.00000 -0.01247 -0.01252 -2.96312 D54 2.98243 0.00081 0.00000 -0.00134 -0.00126 2.98117 D55 0.00815 0.00029 0.00000 -0.00064 -0.00064 0.00751 D56 -0.00890 -0.00028 0.00000 -0.00021 -0.00020 -0.00910 D57 -2.71584 0.00007 0.00000 0.02304 0.02293 -2.69291 D58 3.12161 -0.00008 0.00000 0.00058 0.00063 3.12224 D59 0.41467 0.00027 0.00000 0.02383 0.02376 0.43843 D60 0.00879 0.00019 0.00000 0.00132 0.00131 0.01010 D61 -3.12404 0.00003 0.00000 0.00070 0.00066 -3.12338 D62 1.87088 0.00084 0.00000 0.01177 0.01175 1.88263 D63 0.00536 0.00025 0.00000 -0.00093 -0.00093 0.00443 D64 -2.62492 0.00004 0.00000 -0.00758 -0.00758 -2.63250 D65 -1.73240 0.00024 0.00000 -0.01630 -0.01635 -1.74875 D66 2.68526 -0.00035 0.00000 -0.02900 -0.02903 2.65623 D67 0.05499 -0.00056 0.00000 -0.03566 -0.03568 0.01931 D68 -1.95169 -0.00065 0.00000 -0.00103 -0.00100 -1.95269 D69 1.19299 -0.00028 0.00000 0.00714 0.00718 1.20017 D70 -0.00014 -0.00014 0.00000 0.00176 0.00176 0.00162 D71 -3.13865 0.00022 0.00000 0.00993 0.00994 -3.12871 D72 2.66565 -0.00004 0.00000 0.00893 0.00887 2.67451 D73 -0.47286 0.00032 0.00000 0.01710 0.01705 -0.45581 D74 -1.40151 0.00041 0.00000 0.01137 0.01136 -1.39015 D75 -2.29144 0.00004 0.00000 0.00689 0.00688 -2.28455 D76 2.31252 0.00037 0.00000 0.00386 0.00386 2.31638 D77 1.42259 0.00001 0.00000 -0.00062 -0.00061 1.42198 D78 -0.00545 -0.00004 0.00000 -0.00189 -0.00188 -0.00733 D79 3.13370 -0.00032 0.00000 -0.00835 -0.00836 3.12534 Item Value Threshold Converged? Maximum Force 0.006999 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.129439 0.001800 NO RMS Displacement 0.029124 0.001200 NO Predicted change in Energy=-4.941789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528651 -1.108802 2.142005 2 6 0 0.745867 -0.543830 2.669269 3 6 0 0.742080 0.976008 2.768718 4 6 0 -0.559810 1.593254 2.386165 5 6 0 -1.750818 0.899408 2.589041 6 6 0 -1.737026 -0.490852 2.457060 7 1 0 1.569308 1.399851 2.139015 8 1 0 1.609636 -0.884777 2.039065 9 1 0 0.906630 -0.979920 3.695174 10 1 0 -0.511172 -2.173140 1.855835 11 1 0 -0.571875 2.692939 2.308608 12 1 0 -2.705299 1.438795 2.686830 13 1 0 -2.680184 -1.057892 2.442628 14 1 0 0.965779 1.276276 3.830347 15 6 0 -1.606299 -0.698194 -0.428907 16 6 0 -0.310295 -0.268342 0.164769 17 6 0 -0.355729 1.134787 0.283109 18 6 0 -1.683497 1.571349 -0.232187 19 8 0 -2.410779 0.437973 -0.646530 20 1 0 0.590001 -0.874275 0.034890 21 1 0 0.500040 1.813711 0.244701 22 8 0 -2.238884 2.649144 -0.372206 23 8 0 -2.087631 -1.770746 -0.757273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490502 0.000000 3 C 2.520707 1.523093 0.000000 4 C 2.713244 2.520330 1.490724 0.000000 5 C 2.392998 2.884927 2.500539 1.393227 0.000000 6 C 1.393303 2.492508 2.897375 2.394652 1.396579 7 H 3.270288 2.176492 1.122708 2.152123 3.387655 8 H 2.152454 1.122274 2.178892 3.311738 3.844274 9 H 2.118721 1.126278 2.170496 3.238082 3.437650 10 H 1.102276 2.212797 3.510147 3.803858 3.393356 11 H 3.805636 3.513288 2.210437 1.102483 2.164556 12 H 3.394831 3.980157 3.479267 2.171953 1.100697 13 H 2.173029 3.471807 3.994368 3.395253 2.171676 14 H 3.282136 2.170080 1.125726 2.124514 3.010444 15 C 2.817714 3.892968 4.306117 3.777631 3.417781 16 C 2.159518 2.732012 3.071881 2.909020 3.052186 17 C 2.918748 3.118497 2.721883 2.162102 2.705365 18 C 3.762136 4.335232 3.904265 2.849372 2.900924 19 O 3.702816 4.682187 4.679094 3.736041 3.334275 20 H 2.397149 2.659594 3.304617 3.597118 3.892181 21 H 3.633051 3.390717 2.670392 2.399532 3.376129 22 O 4.834078 5.324883 4.642298 3.397470 3.474013 23 O 3.357738 4.612507 5.290041 4.850972 4.294296 6 7 8 9 10 6 C 0.000000 7 H 3.822010 0.000000 8 H 3.395592 2.287169 0.000000 9 H 2.959904 2.919603 1.801657 0.000000 10 H 2.166630 4.144255 2.488228 2.610959 0.000000 11 H 3.393544 2.507091 4.199012 4.195049 4.887475 12 H 2.171148 4.309743 4.943404 4.462395 4.307066 13 H 1.100585 4.918420 4.312236 3.800024 2.508529 14 H 3.509105 1.800034 2.879825 2.261015 4.240112 15 C 2.896357 4.591350 4.058070 4.837585 2.931691 16 C 2.709183 3.195845 2.753019 3.801449 2.555056 17 C 3.045776 2.687083 3.320343 4.208055 3.666062 18 C 3.389335 4.028989 4.694238 5.351813 4.444702 19 O 3.308917 4.952330 5.012567 5.645000 4.085125 20 H 3.380678 3.249313 2.248662 3.675472 2.493084 21 H 3.900002 2.214281 3.425315 4.458190 4.417384 22 O 4.256311 4.729619 5.754470 6.293484 5.586016 23 O 3.477498 5.640423 4.719558 5.423587 3.078226 11 12 13 14 15 11 H 0.000000 12 H 2.503483 0.000000 13 H 4.304841 2.508726 0.000000 14 H 2.585925 3.848488 4.546113 0.000000 15 C 4.479263 3.934760 3.086799 5.353070 0.000000 16 C 3.665195 3.874423 3.380592 4.177401 1.488908 17 C 2.564606 3.375022 3.856741 3.788047 2.330388 18 C 2.991539 3.095530 3.880841 4.859004 2.279360 19 O 4.147202 3.492804 3.442832 5.669773 1.409050 20 H 4.386886 4.821004 4.065099 4.378536 2.251632 21 H 2.486314 4.047068 4.815684 3.655491 3.346652 22 O 3.157150 3.322678 4.675484 5.460411 3.407058 23 O 5.623311 4.748106 3.331463 6.297136 1.220604 16 17 18 19 20 16 C 0.000000 17 C 1.408843 0.000000 18 C 2.329747 1.489659 0.000000 19 O 2.359898 2.360722 1.408958 0.000000 20 H 1.092958 2.234357 3.349807 3.345297 0.000000 21 H 2.235616 1.093048 2.248110 3.340632 2.697663 22 O 3.538293 2.503795 1.220533 2.234744 4.536828 23 O 2.503258 3.538927 3.407146 2.234978 2.932729 21 22 23 21 H 0.000000 22 O 2.929203 0.000000 23 O 4.533026 4.439209 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 -1.294331 1.348981 0.314902 2 6 0 -2.407502 0.773172 -0.491877 3 6 0 -2.395344 -0.748923 -0.545640 4 6 0 -1.314832 -1.363919 0.276875 5 6 0 -0.860385 -0.724356 1.428187 6 6 0 -0.843327 0.672003 1.446091 7 1 0 -2.309964 -1.090600 -1.611681 8 1 0 -2.388569 1.193834 -1.532158 9 1 0 -3.372789 1.117785 -0.025010 10 1 0 -1.131911 2.435118 0.220354 11 1 0 -1.177086 -2.451811 0.162918 12 1 0 -0.375995 -1.296310 2.234269 13 1 0 -0.339609 1.211997 2.262155 14 1 0 -3.380566 -1.138852 -0.165442 15 6 0 1.459703 1.146056 -0.245125 16 6 0 0.271368 0.699260 -1.022995 17 6 0 0.284036 -0.709526 -1.023156 18 6 0 1.477872 -1.133225 -0.239370 19 8 0 2.157716 0.013012 0.217921 20 1 0 -0.160276 1.338912 -1.797002 21 1 0 -0.120393 -1.358446 -1.804241 22 8 0 1.969128 -2.208458 0.064345 23 8 0 1.934858 2.230600 0.051296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579110 0.8567080 0.6502409 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 468.5310997671 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004249 0.002556 -0.004199 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514575316868E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353791 -0.000080485 -0.000310847 2 6 0.000138159 -0.000176245 -0.000025680 3 6 0.000080733 -0.000484589 -0.000173539 4 6 0.000365112 0.000399866 -0.000433998 5 6 -0.000270708 0.000109039 -0.000107748 6 6 -0.000443451 0.000006380 -0.000002221 7 1 -0.000058349 0.000289585 0.000115390 8 1 -0.000027443 0.000112316 -0.000043944 9 1 0.000148250 0.000019980 -0.000041093 10 1 -0.000017330 -0.000067646 0.000107986 11 1 0.000064153 -0.000025771 -0.000159565 12 1 0.000021804 0.000026342 0.000045988 13 1 -0.000004172 -0.000009379 0.000035419 14 1 -0.000304311 0.000033511 0.000089335 15 6 -0.000027331 0.000136253 -0.000112863 16 6 0.000060924 -0.000491819 0.000498979 17 6 -0.000201765 0.000361663 0.000338734 18 6 0.000016217 -0.000068607 0.000128188 19 8 0.000037728 -0.000016416 0.000075168 20 1 -0.000010547 0.000033008 -0.000250417 21 1 0.000077860 -0.000070161 0.000170820 22 8 0.000012451 -0.000043045 0.000011629 23 8 -0.000011774 0.000006224 0.000044281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498979 RMS 0.000192942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540553 RMS 0.000102912 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 19 20 26 27 29 30 31 32 33 34 35 36 37 38 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 --- -0.04233 0.00107 0.00501 0.00840 0.01221 Eigenvalues --- 0.01255 0.01448 0.01526 0.01981 0.02333 Eigenvalues --- 0.02610 0.02653 0.02852 0.03082 0.03639 Eigenvalues --- 0.03905 0.04126 0.04568 0.05382 0.06005 Eigenvalues --- 0.06104 0.06985 0.07656 0.07767 0.08192 Eigenvalues --- 0.08563 0.09398 0.10480 0.11069 0.11303 Eigenvalues --- 0.11986 0.12711 0.14577 0.16557 0.17355 Eigenvalues --- 0.18507 0.18955 0.21825 0.25483 0.28935 Eigenvalues --- 0.29711 0.30555 0.31391 0.32988 0.34084 Eigenvalues --- 0.34519 0.35226 0.36042 0.36727 0.36840 Eigenvalues --- 0.38224 0.38780 0.41557 0.43411 0.48212 Eigenvalues --- 0.49444 0.52020 0.69100 0.76915 0.81444 Eigenvalues --- 1.18907 1.19996 1.42338 Eigenvectors required to have negative eigenvalues: R13 D7 D66 D23 D64 1 0.39035 -0.21873 0.21813 -0.21428 -0.20840 D38 D57 D1 D59 D39 1 0.20762 -0.20254 0.18903 -0.18768 0.17339 RFO step: Lambda0=2.206862460D-06 Lambda=-8.33049019D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02217561 RMS(Int)= 0.00033094 Iteration 2 RMS(Cart)= 0.00041821 RMS(Int)= 0.00010225 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81664 0.00010 0.00000 0.00020 0.00021 2.81685 R2 2.63296 0.00049 0.00000 -0.00032 -0.00025 2.63271 R3 2.08300 0.00004 0.00000 0.00017 0.00017 2.08317 R4 2.87823 0.00002 0.00000 0.00063 0.00052 2.87875 R5 2.12079 -0.00003 0.00000 -0.00041 -0.00041 2.12038 R6 2.12836 -0.00002 0.00000 0.00026 0.00026 2.12861 R7 2.81706 0.00001 0.00000 -0.00146 -0.00168 2.81538 R8 2.12161 0.00000 0.00000 -0.00087 -0.00087 2.12074 R9 2.12731 0.00003 0.00000 0.00245 0.00245 2.12977 R10 5.04631 -0.00015 0.00000 -0.01273 -0.01290 5.03341 R11 2.63282 0.00023 0.00000 -0.00037 -0.00033 2.63248 R12 2.08339 -0.00007 0.00000 -0.00029 -0.00022 2.08317 R13 4.08578 -0.00054 0.00000 0.00256 0.00256 4.08834 R14 4.53446 -0.00015 0.00000 0.00012 0.00020 4.53466 R15 2.63915 0.00019 0.00000 0.00039 0.00050 2.63965 R16 2.08002 0.00000 0.00000 -0.00019 -0.00019 2.07983 R17 2.07980 0.00001 0.00000 0.00012 0.00012 2.07992 R18 4.69845 -0.00006 0.00000 0.00088 0.00099 4.69944 R19 2.81363 0.00001 0.00000 0.00042 0.00043 2.81405 R20 2.66272 -0.00005 0.00000 -0.00008 -0.00008 2.66264 R21 2.30661 -0.00001 0.00000 -0.00011 -0.00011 2.30650 R22 2.66233 0.00035 0.00000 -0.00044 -0.00044 2.66189 R23 2.06539 0.00000 0.00000 0.00009 0.00009 2.06548 R24 2.81505 -0.00013 0.00000 -0.00071 -0.00072 2.81433 R25 2.06556 0.00015 0.00000 -0.00017 -0.00010 2.06546 R26 2.66254 -0.00005 0.00000 -0.00007 -0.00007 2.66247 R27 2.30647 -0.00005 0.00000 0.00006 0.00006 2.30653 A1 2.08690 0.00003 0.00000 0.00576 0.00564 2.09254 A2 2.03117 -0.00003 0.00000 -0.00202 -0.00196 2.02921 A3 2.09521 -0.00001 0.00000 -0.00141 -0.00135 2.09387 A4 1.98145 -0.00005 0.00000 0.00101 0.00055 1.98200 A5 1.92232 0.00004 0.00000 -0.00055 -0.00044 1.92188 A6 1.87288 0.00008 0.00000 0.00188 0.00208 1.87496 A7 1.91955 -0.00005 0.00000 0.00009 0.00027 1.91982 A8 1.90419 -0.00002 0.00000 0.00055 0.00063 1.90481 A9 1.85877 0.00000 0.00000 -0.00322 -0.00328 1.85548 A10 1.98077 0.00011 0.00000 0.00072 0.00051 1.98128 A11 1.91586 -0.00002 0.00000 0.00257 0.00288 1.91874 A12 1.90418 0.00005 0.00000 -0.00062 -0.00059 1.90359 A13 1.82507 -0.00008 0.00000 -0.03058 -0.03071 1.79436 A14 1.92115 -0.00009 0.00000 0.00009 -0.00017 1.92098 A15 1.88085 -0.00007 0.00000 -0.00198 -0.00177 1.87909 A16 1.85650 0.00002 0.00000 -0.00100 -0.00109 1.85541 A17 0.94988 -0.00001 0.00000 0.01601 0.01641 0.96629 A18 2.54225 0.00002 0.00000 0.03235 0.03245 2.57470 A19 2.09786 0.00005 0.00000 -0.00405 -0.00419 2.09367 A20 2.02708 0.00004 0.00000 0.00176 0.00177 2.02886 A21 1.65026 -0.00007 0.00000 0.00341 0.00335 1.65361 A22 2.09167 -0.00006 0.00000 0.00230 0.00243 2.09410 A23 1.68779 -0.00014 0.00000 0.00379 0.00391 1.69170 A24 2.15711 -0.00009 0.00000 0.00507 0.00508 2.16219 A25 1.71541 0.00013 0.00000 -0.00746 -0.00754 1.70788 A26 2.06412 -0.00005 0.00000 -0.00109 -0.00121 2.06291 A27 2.10620 0.00001 0.00000 0.00068 0.00074 2.10694 A28 2.09993 0.00005 0.00000 0.00061 0.00067 2.10060 A29 2.06172 -0.00007 0.00000 0.00160 0.00151 2.06324 A30 2.10801 0.00003 0.00000 -0.00100 -0.00096 2.10705 A31 2.10095 0.00004 0.00000 -0.00045 -0.00040 2.10054 A32 1.90261 0.00005 0.00000 0.00005 0.00005 1.90266 A33 2.35209 -0.00003 0.00000 -0.00009 -0.00009 2.35200 A34 2.02844 -0.00002 0.00000 0.00003 0.00003 2.02847 A35 1.86811 -0.00014 0.00000 -0.00040 -0.00041 1.86770 A36 2.10547 0.00004 0.00000 -0.00179 -0.00179 2.10369 A37 2.20024 0.00005 0.00000 0.00106 0.00106 2.20130 A38 1.87123 -0.00006 0.00000 0.00542 0.00540 1.87663 A39 1.76216 -0.00018 0.00000 -0.01041 -0.01038 1.75178 A40 1.86665 0.00002 0.00000 0.00047 0.00048 1.86713 A41 2.20236 0.00007 0.00000 -0.00132 -0.00139 2.20098 A42 2.09862 -0.00007 0.00000 0.00370 0.00375 2.10237 A43 1.90294 0.00001 0.00000 0.00001 0.00000 1.90294 A44 2.35189 0.00000 0.00000 -0.00039 -0.00039 2.35151 A45 2.02831 -0.00001 0.00000 0.00038 0.00039 2.02869 A46 1.88440 0.00005 0.00000 -0.00014 -0.00015 1.88426 A47 0.88331 0.00002 0.00000 0.00152 0.00150 0.88481 A48 1.41304 -0.00024 0.00000 0.01029 0.01023 1.42328 A49 1.42320 -0.00015 0.00000 -0.00584 -0.00595 1.41725 D1 -0.60367 0.00001 0.00000 0.03974 0.03983 -0.56384 D2 -2.76486 0.00007 0.00000 0.03930 0.03942 -2.72544 D3 1.50177 0.00001 0.00000 0.04235 0.04239 1.54416 D4 2.93037 0.00004 0.00000 0.03387 0.03388 2.96424 D5 0.76918 0.00010 0.00000 0.03342 0.03347 0.80265 D6 -1.24738 0.00004 0.00000 0.03648 0.03644 -1.21093 D7 0.59556 0.00001 0.00000 -0.00751 -0.00759 0.58796 D8 -2.71468 0.00001 0.00000 -0.00657 -0.00665 -2.72133 D9 -2.95300 -0.00002 0.00000 -0.00147 -0.00148 -2.95448 D10 0.01995 -0.00002 0.00000 -0.00054 -0.00054 0.01942 D11 0.05232 -0.00002 0.00000 -0.05067 -0.05076 0.00156 D12 -2.10553 0.00004 0.00000 -0.05326 -0.05311 -2.15863 D13 2.14969 0.00000 0.00000 -0.05316 -0.05309 2.09660 D14 -1.11152 0.00001 0.00000 -0.04396 -0.04384 -1.15536 D15 2.21501 -0.00004 0.00000 -0.05058 -0.05074 2.16427 D16 0.05717 0.00002 0.00000 -0.05317 -0.05309 0.00408 D17 -1.97080 -0.00002 0.00000 -0.05306 -0.05307 -2.02387 D18 1.05117 -0.00001 0.00000 -0.04386 -0.04382 1.00735 D19 -2.03538 -0.00008 0.00000 -0.05409 -0.05419 -2.08957 D20 2.08996 -0.00002 0.00000 -0.05668 -0.05654 2.03343 D21 0.06199 -0.00006 0.00000 -0.05657 -0.05651 0.00548 D22 3.08396 -0.00005 0.00000 -0.04737 -0.04727 3.03670 D23 0.52527 0.00004 0.00000 0.03703 0.03706 0.56233 D24 -3.00066 0.00011 0.00000 0.03762 0.03770 -2.96296 D25 -1.22837 0.00023 0.00000 0.03128 0.03125 -1.19712 D26 2.68022 0.00002 0.00000 0.04098 0.04108 2.72130 D27 -0.84571 0.00009 0.00000 0.04158 0.04172 -0.80398 D28 0.92658 0.00021 0.00000 0.03524 0.03527 0.96185 D29 -1.58527 -0.00005 0.00000 0.03874 0.03871 -1.54656 D30 1.17198 0.00002 0.00000 0.03933 0.03936 1.21134 D31 2.94427 0.00014 0.00000 0.03299 0.03290 2.97718 D32 2.43266 0.00013 0.00000 0.01306 0.01289 2.44555 D33 0.92396 0.00012 0.00000 0.02916 0.02906 0.95302 D34 -2.03345 0.00015 0.00000 0.03819 0.03786 -1.99559 D35 2.74104 0.00015 0.00000 0.05429 0.05402 2.79506 D36 -0.91019 0.00013 0.00000 0.01897 0.01905 -0.89113 D37 -2.41889 0.00013 0.00000 0.03508 0.03522 -2.38367 D38 -0.58475 0.00004 0.00000 -0.00490 -0.00477 -0.58953 D39 2.72844 0.00004 0.00000 -0.00630 -0.00623 2.72222 D40 2.95535 -0.00006 0.00000 -0.00533 -0.00522 2.95013 D41 -0.01464 -0.00006 0.00000 -0.00672 -0.00668 -0.02131 D42 1.14762 -0.00011 0.00000 0.00056 0.00063 1.14826 D43 -1.82237 -0.00011 0.00000 -0.00084 -0.00082 -1.82319 D44 1.20962 -0.00001 0.00000 -0.01125 -0.01132 1.19830 D45 -1.76037 -0.00002 0.00000 -0.01265 -0.01278 -1.77314 D46 1.08751 -0.00004 0.00000 0.01850 0.01850 1.10601 D47 3.03831 -0.00011 0.00000 0.01654 0.01652 3.05483 D48 -1.02712 -0.00006 0.00000 0.02138 0.02149 -1.00563 D49 0.92368 -0.00012 0.00000 0.01942 0.01951 0.94320 D50 3.13436 0.00001 0.00000 0.01977 0.01975 -3.12908 D51 -1.19803 -0.00006 0.00000 0.01782 0.01777 -1.18026 D52 0.01054 -0.00004 0.00000 -0.00935 -0.00940 0.00114 D53 -2.96312 -0.00003 0.00000 -0.01022 -0.01028 -2.97340 D54 2.98117 -0.00004 0.00000 -0.00795 -0.00794 2.97323 D55 0.00751 -0.00003 0.00000 -0.00882 -0.00883 -0.00132 D56 -0.00910 -0.00007 0.00000 0.00131 0.00131 -0.00779 D57 -2.69291 0.00002 0.00000 0.00313 0.00313 -2.68978 D58 3.12224 -0.00001 0.00000 -0.00026 -0.00026 3.12198 D59 0.43843 0.00008 0.00000 0.00156 0.00156 0.43999 D60 0.01010 0.00004 0.00000 0.00208 0.00208 0.01218 D61 -3.12338 -0.00001 0.00000 0.00333 0.00333 -3.12006 D62 1.88263 -0.00015 0.00000 -0.01323 -0.01322 1.86941 D63 0.00443 0.00007 0.00000 -0.00397 -0.00397 0.00046 D64 -2.63250 0.00003 0.00000 -0.01094 -0.01095 -2.64345 D65 -1.74875 -0.00025 0.00000 -0.01618 -0.01617 -1.76491 D66 2.65623 -0.00004 0.00000 -0.00691 -0.00692 2.64932 D67 0.01931 -0.00007 0.00000 -0.01389 -0.01390 0.00541 D68 -1.95269 0.00008 0.00000 0.00353 0.00353 -1.94916 D69 1.20017 0.00006 0.00000 0.00345 0.00346 1.20363 D70 0.00162 -0.00005 0.00000 0.00539 0.00540 0.00701 D71 -3.12871 -0.00007 0.00000 0.00532 0.00532 -3.12339 D72 2.67451 0.00004 0.00000 0.01020 0.01020 2.68471 D73 -0.45581 0.00001 0.00000 0.01013 0.01012 -0.44569 D74 -1.39015 0.00003 0.00000 -0.01085 -0.01093 -1.40109 D75 -2.28455 -0.00002 0.00000 -0.01224 -0.01217 -2.29673 D76 2.31638 -0.00004 0.00000 -0.01758 -0.01766 2.29872 D77 1.42198 -0.00009 0.00000 -0.01896 -0.01890 1.40308 D78 -0.00733 0.00001 0.00000 -0.00456 -0.00456 -0.01189 D79 3.12534 0.00002 0.00000 -0.00451 -0.00451 3.12083 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.090545 0.001800 NO RMS Displacement 0.022241 0.001200 NO Predicted change in Energy=-4.321399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523486 -1.110320 2.151373 2 6 0 0.755714 -0.533892 2.654666 3 6 0 0.731049 0.983912 2.782404 4 6 0 -0.567856 1.593291 2.381021 5 6 0 -1.756204 0.895709 2.585466 6 6 0 -1.733467 -0.495877 2.466544 7 1 0 1.567864 1.431954 2.183703 8 1 0 1.607043 -0.849709 1.995493 9 1 0 0.954545 -0.986479 3.666811 10 1 0 -0.502975 -2.177811 1.877044 11 1 0 -0.582849 2.691588 2.287586 12 1 0 -2.713818 1.430678 2.675453 13 1 0 -2.672992 -1.069206 2.463079 14 1 0 0.923859 1.266196 3.856332 15 6 0 -1.622645 -0.694039 -0.429038 16 6 0 -0.319695 -0.282401 0.162904 17 6 0 -0.345918 1.120969 0.281449 18 6 0 -1.665688 1.576605 -0.236779 19 8 0 -2.410889 0.453379 -0.646776 20 1 0 0.571251 -0.901237 0.029035 21 1 0 0.520790 1.786211 0.251258 22 8 0 -2.203077 2.662867 -0.381773 23 8 0 -2.119162 -1.759664 -0.757130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490612 0.000000 3 C 2.521481 1.523369 0.000000 4 C 2.713710 2.520243 1.489834 0.000000 5 C 2.394198 2.891069 2.496596 1.393050 0.000000 6 C 1.393172 2.496569 2.891952 2.393864 1.396844 7 H 3.292103 2.178518 1.122249 2.150875 3.390930 8 H 2.152061 1.122056 2.179165 3.293488 3.834838 9 H 2.120486 1.126413 2.171306 3.259781 3.472766 10 H 1.102368 2.211666 3.512690 3.805183 3.393961 11 H 3.804810 3.511441 2.210731 1.102366 2.165796 12 H 3.395422 3.987182 3.475363 2.172162 1.100597 13 H 2.172378 3.475527 3.988077 3.395176 2.171721 14 H 3.263360 2.170850 1.127023 2.123381 2.989164 15 C 2.835483 3.897624 4.320736 3.773710 3.410626 16 C 2.163560 2.725552 3.093444 2.915450 3.052918 17 C 2.916641 3.095854 2.726430 2.163457 2.710746 18 C 3.771931 4.321786 3.900141 2.838731 2.904631 19 O 3.719823 4.679914 4.681081 3.723402 3.327410 20 H 2.397183 2.657614 3.340713 3.612765 3.896332 21 H 3.618127 3.348797 2.663568 2.399637 3.380270 22 O 4.845080 5.309771 4.630335 3.383928 3.482391 23 O 3.380418 4.626855 5.308410 4.847355 4.284354 6 7 8 9 10 6 C 0.000000 7 H 3.833447 0.000000 8 H 3.392063 2.289747 0.000000 9 H 2.984416 2.902514 1.799379 0.000000 10 H 2.165762 4.172867 2.496009 2.597481 0.000000 11 H 3.393506 2.494602 4.173934 4.218296 4.887328 12 H 2.171715 4.309829 4.932783 4.503591 4.306563 13 H 1.100648 4.931400 4.311091 3.822936 2.506275 14 H 3.478188 1.799974 2.899399 2.260841 4.220737 15 C 2.904469 4.639570 4.041468 4.848032 2.961968 16 C 2.711287 3.253540 2.718923 3.794309 2.562118 17 C 3.051904 2.716218 3.261222 4.194427 3.667770 18 C 3.407012 4.041722 4.645514 5.354721 4.462711 19 O 3.324567 4.979929 4.982308 5.657417 4.114968 20 H 3.378978 3.328605 2.223168 3.658907 2.489727 21 H 3.898345 2.226254 3.342211 4.420629 4.405082 22 O 4.279148 4.724067 5.701455 6.299154 5.605779 23 O 3.483962 5.694654 4.721181 5.442127 3.118618 11 12 13 14 15 11 H 0.000000 12 H 2.506265 0.000000 13 H 4.306166 2.509221 0.000000 14 H 2.600553 3.828084 4.509168 0.000000 15 C 4.463596 3.917007 3.099728 5.356454 0.000000 16 C 3.664442 3.870319 3.383470 4.193565 1.489134 17 C 2.558821 3.381439 3.869321 3.796474 2.330038 18 C 2.964481 3.098543 3.912059 4.853418 2.279175 19 O 4.118469 3.476217 3.472486 5.662084 1.409008 20 H 4.397885 4.820066 4.059297 4.412517 2.250765 21 H 2.486837 4.057809 4.821390 3.664620 3.347948 22 O 3.122730 3.335533 4.716181 5.448849 3.407044 23 O 5.607513 4.723825 3.339641 6.300781 1.220545 16 17 18 19 20 16 C 0.000000 17 C 1.408611 0.000000 18 C 2.329666 1.489281 0.000000 19 O 2.360094 2.360378 1.408921 0.000000 20 H 1.093007 2.234776 3.348768 3.344377 0.000000 21 H 2.234587 1.092996 2.250066 3.343299 2.697092 22 O 3.538135 2.503269 1.220564 2.235006 4.535250 23 O 2.503368 3.538515 3.406918 2.234914 2.931429 21 22 23 21 H 0.000000 22 O 2.930649 0.000000 23 O 4.534250 4.439225 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 -1.305111 1.356655 0.299110 2 6 0 -2.399411 0.763481 -0.520998 3 6 0 -2.400395 -0.759884 -0.524591 4 6 0 -1.308371 -1.357048 0.294239 5 6 0 -0.858399 -0.701385 1.438014 6 6 0 -0.856069 0.695455 1.440207 7 1 0 -2.343015 -1.140088 -1.578914 8 1 0 -2.345867 1.149650 -1.573147 9 1 0 -3.375991 1.132397 -0.097914 10 1 0 -1.153294 2.443728 0.196936 11 1 0 -1.156644 -2.443588 0.186433 12 1 0 -0.367958 -1.259683 2.249855 13 1 0 -0.364806 1.249532 2.254507 14 1 0 -3.380692 -1.128416 -0.108201 15 6 0 1.469908 1.139955 -0.241517 16 6 0 0.279032 0.703889 -1.022018 17 6 0 0.279662 -0.704722 -1.022260 18 6 0 1.470892 -1.139220 -0.241147 19 8 0 2.157887 0.000686 0.221144 20 1 0 -0.142982 1.348219 -1.797524 21 1 0 -0.137670 -1.348867 -1.800433 22 8 0 1.955323 -2.219076 0.057206 23 8 0 1.954101 2.220148 0.055922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570729 0.8554704 0.6496681 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 468.4117972024 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003134 0.000575 0.001433 Ang= 0.40 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) = -0.514941806695E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088018 0.000080592 0.000088371 2 6 -0.000080235 -0.000017014 0.000438950 3 6 0.000621074 -0.000549723 0.000497658 4 6 -0.000303778 0.000446840 -0.000042388 5 6 0.000085115 0.000473008 -0.000272529 6 6 0.000180943 -0.000581898 -0.000099052 7 1 0.000151451 0.000021739 -0.000125152 8 1 0.000150622 0.000062110 -0.000223544 9 1 -0.000112006 0.000213272 -0.000035646 10 1 0.000012546 0.000040351 -0.000039316 11 1 -0.000057257 0.000044067 0.000128880 12 1 -0.000029052 -0.000009848 -0.000003644 13 1 0.000005345 0.000027701 -0.000055489 14 1 -0.000412698 -0.000127166 -0.000522386 15 6 0.000004163 0.000024423 0.000121096 16 6 0.000030485 0.000165733 0.000085474 17 6 0.000006409 -0.000368090 -0.000167777 18 6 -0.000037910 0.000068918 0.000214655 19 8 0.000049096 0.000017930 -0.000066311 20 1 -0.000067844 0.000004598 -0.000133467 21 1 -0.000034253 0.000023285 0.000104435 22 8 -0.000038640 -0.000067879 0.000033291 23 8 -0.000035558 0.000007052 0.000073893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621074 RMS 0.000212799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600230 RMS 0.000107411 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 20 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04294 0.00124 0.00513 0.00809 0.01215 Eigenvalues --- 0.01304 0.01426 0.01508 0.01992 0.02352 Eigenvalues --- 0.02602 0.02652 0.02830 0.03080 0.03685 Eigenvalues --- 0.03899 0.04113 0.04562 0.05350 0.06017 Eigenvalues --- 0.06104 0.06978 0.07624 0.07744 0.08198 Eigenvalues --- 0.08527 0.09384 0.10510 0.11072 0.11303 Eigenvalues --- 0.11960 0.12696 0.14544 0.16504 0.17337 Eigenvalues --- 0.18567 0.18924 0.21665 0.25510 0.28987 Eigenvalues --- 0.29747 0.30556 0.31397 0.32993 0.34078 Eigenvalues --- 0.34501 0.35229 0.36030 0.36729 0.36843 Eigenvalues --- 0.38198 0.38760 0.41556 0.43418 0.48223 Eigenvalues --- 0.49461 0.52034 0.69043 0.76906 0.81455 Eigenvalues --- 1.18903 1.19996 1.42173 Eigenvectors required to have negative eigenvalues: R13 D7 D66 D23 D38 1 0.38642 -0.22162 0.22079 -0.21072 0.20614 D64 D57 D1 D59 D39 1 -0.20570 -0.20528 0.19381 -0.19208 0.17516 RFO step: Lambda0=1.149952981D-06 Lambda=-7.57903230D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117975 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81685 -0.00003 0.00000 -0.00010 -0.00010 2.81675 R2 2.63271 -0.00017 0.00000 0.00009 0.00009 2.63280 R3 2.08317 -0.00003 0.00000 -0.00009 -0.00009 2.08308 R4 2.87875 -0.00031 0.00000 -0.00078 -0.00078 2.87797 R5 2.12038 0.00023 0.00000 0.00088 0.00088 2.12126 R6 2.12861 -0.00014 0.00000 -0.00092 -0.00092 2.12769 R7 2.81538 0.00028 0.00000 0.00134 0.00133 2.81671 R8 2.12074 0.00019 0.00000 0.00063 0.00063 2.12137 R9 2.12977 -0.00060 0.00000 -0.00226 -0.00226 2.12750 R10 5.03341 0.00009 0.00000 0.00133 0.00133 5.03474 R11 2.63248 -0.00014 0.00000 0.00021 0.00021 2.63269 R12 2.08317 -0.00005 0.00000 -0.00002 -0.00002 2.08315 R13 4.08834 -0.00027 0.00000 -0.00128 -0.00128 4.08706 R14 4.53466 -0.00008 0.00000 0.00082 0.00082 4.53548 R15 2.63965 0.00048 0.00000 0.00072 0.00072 2.64038 R16 2.07983 0.00002 0.00000 0.00005 0.00005 2.07987 R17 2.07992 -0.00002 0.00000 -0.00004 -0.00004 2.07988 R18 4.69944 0.00006 0.00000 0.00419 0.00419 4.70363 R19 2.81405 -0.00005 0.00000 0.00000 0.00000 2.81405 R20 2.66264 -0.00004 0.00000 -0.00010 -0.00010 2.66254 R21 2.30650 -0.00001 0.00000 0.00004 0.00004 2.30654 R22 2.66189 -0.00017 0.00000 0.00011 0.00011 2.66200 R23 2.06548 -0.00004 0.00000 -0.00002 -0.00002 2.06546 R24 2.81433 -0.00001 0.00000 0.00019 0.00019 2.81453 R25 2.06546 0.00014 0.00000 0.00020 0.00020 2.06566 R26 2.66247 -0.00005 0.00000 0.00011 0.00011 2.66258 R27 2.30653 -0.00005 0.00000 -0.00002 -0.00002 2.30652 A1 2.09254 0.00006 0.00000 -0.00073 -0.00073 2.09181 A2 2.02921 -0.00002 0.00000 0.00023 0.00023 2.02944 A3 2.09387 -0.00002 0.00000 0.00011 0.00011 2.09398 A4 1.98200 0.00003 0.00000 -0.00018 -0.00018 1.98182 A5 1.92188 -0.00003 0.00000 -0.00061 -0.00061 1.92127 A6 1.87496 0.00010 0.00000 0.00092 0.00092 1.87588 A7 1.91982 -0.00009 0.00000 -0.00064 -0.00064 1.91918 A8 1.90481 -0.00012 0.00000 -0.00054 -0.00054 1.90427 A9 1.85548 0.00011 0.00000 0.00118 0.00118 1.85666 A10 1.98128 0.00010 0.00000 0.00031 0.00031 1.98159 A11 1.91874 -0.00006 0.00000 -0.00030 -0.00031 1.91844 A12 1.90359 -0.00003 0.00000 -0.00089 -0.00089 1.90270 A13 1.79436 0.00001 0.00000 0.00151 0.00150 1.79587 A14 1.92098 -0.00001 0.00000 0.00079 0.00079 1.92177 A15 1.87909 -0.00004 0.00000 -0.00003 -0.00003 1.87905 A16 1.85541 0.00003 0.00000 0.00011 0.00011 1.85552 A17 0.96629 0.00007 0.00000 0.00019 0.00019 0.96648 A18 2.57470 0.00003 0.00000 -0.00059 -0.00059 2.57411 A19 2.09367 -0.00002 0.00000 -0.00039 -0.00039 2.09327 A20 2.02886 0.00004 0.00000 0.00036 0.00035 2.02921 A21 1.65361 -0.00001 0.00000 -0.00054 -0.00054 1.65308 A22 2.09410 0.00001 0.00000 -0.00060 -0.00060 2.09351 A23 1.69170 -0.00019 0.00000 0.00011 0.00011 1.69181 A24 2.16219 -0.00015 0.00000 0.00004 0.00004 2.16224 A25 1.70788 0.00012 0.00000 0.00209 0.00209 1.70996 A26 2.06291 -0.00009 0.00000 -0.00021 -0.00021 2.06271 A27 2.10694 0.00006 0.00000 0.00065 0.00065 2.10759 A28 2.10060 0.00003 0.00000 -0.00032 -0.00032 2.10028 A29 2.06324 0.00000 0.00000 -0.00014 -0.00014 2.06309 A30 2.10705 0.00001 0.00000 0.00035 0.00035 2.10739 A31 2.10054 -0.00001 0.00000 -0.00039 -0.00039 2.10015 A32 1.90266 0.00001 0.00000 0.00006 0.00006 1.90272 A33 2.35200 0.00001 0.00000 -0.00003 -0.00003 2.35197 A34 2.02847 -0.00002 0.00000 -0.00003 -0.00003 2.02844 A35 1.86770 0.00001 0.00000 -0.00007 -0.00007 1.86763 A36 2.10369 -0.00003 0.00000 -0.00027 -0.00027 2.10342 A37 2.20130 0.00004 0.00000 -0.00026 -0.00026 2.20104 A38 1.87663 0.00001 0.00000 0.00010 0.00010 1.87673 A39 1.75178 -0.00020 0.00000 -0.00069 -0.00069 1.75109 A40 1.86713 0.00002 0.00000 0.00009 0.00009 1.86722 A41 2.20098 0.00004 0.00000 0.00053 0.00053 2.20151 A42 2.10237 -0.00001 0.00000 -0.00094 -0.00094 2.10142 A43 1.90294 -0.00001 0.00000 -0.00019 -0.00019 1.90275 A44 2.35151 0.00006 0.00000 0.00050 0.00050 2.35201 A45 2.02869 -0.00005 0.00000 -0.00032 -0.00032 2.02838 A46 1.88426 -0.00002 0.00000 0.00013 0.00013 1.88439 A47 0.88481 0.00005 0.00000 -0.00012 -0.00012 0.88468 A48 1.42328 -0.00010 0.00000 -0.00137 -0.00137 1.42191 A49 1.41725 -0.00008 0.00000 -0.00070 -0.00070 1.41655 D1 -0.56384 0.00000 0.00000 -0.00403 -0.00403 -0.56788 D2 -2.72544 0.00011 0.00000 -0.00259 -0.00259 -2.72803 D3 1.54416 -0.00006 0.00000 -0.00419 -0.00419 1.53998 D4 2.96424 -0.00005 0.00000 -0.00301 -0.00301 2.96123 D5 0.80265 0.00006 0.00000 -0.00157 -0.00157 0.80108 D6 -1.21093 -0.00011 0.00000 -0.00317 -0.00317 -1.21410 D7 0.58796 -0.00007 0.00000 0.00254 0.00254 0.59050 D8 -2.72133 -0.00005 0.00000 0.00126 0.00126 -2.72007 D9 -2.95448 -0.00001 0.00000 0.00150 0.00150 -2.95299 D10 0.01942 0.00000 0.00000 0.00022 0.00022 0.01963 D11 0.00156 0.00008 0.00000 0.00334 0.00334 0.00490 D12 -2.15863 0.00006 0.00000 0.00231 0.00231 -2.15632 D13 2.09660 0.00007 0.00000 0.00287 0.00287 2.09947 D14 -1.15536 0.00014 0.00000 0.00293 0.00293 -1.15243 D15 2.16427 0.00000 0.00000 0.00191 0.00191 2.16619 D16 0.00408 -0.00002 0.00000 0.00089 0.00089 0.00497 D17 -2.02387 -0.00001 0.00000 0.00144 0.00144 -2.02242 D18 1.00735 0.00006 0.00000 0.00151 0.00151 1.00886 D19 -2.08957 0.00001 0.00000 0.00266 0.00266 -2.08690 D20 2.03343 -0.00001 0.00000 0.00164 0.00164 2.03507 D21 0.00548 0.00000 0.00000 0.00220 0.00220 0.00767 D22 3.03670 0.00007 0.00000 0.00226 0.00226 3.03895 D23 0.56233 -0.00012 0.00000 -0.00161 -0.00161 0.56072 D24 -2.96296 -0.00002 0.00000 -0.00349 -0.00349 -2.96645 D25 -1.19712 0.00012 0.00000 -0.00134 -0.00134 -1.19846 D26 2.72130 -0.00013 0.00000 -0.00118 -0.00118 2.72012 D27 -0.80398 -0.00003 0.00000 -0.00306 -0.00306 -0.80704 D28 0.96185 0.00011 0.00000 -0.00091 -0.00092 0.96094 D29 -1.54656 -0.00011 0.00000 -0.00066 -0.00066 -1.54722 D30 1.21134 -0.00001 0.00000 -0.00254 -0.00254 1.20880 D31 2.97718 0.00013 0.00000 -0.00039 -0.00039 2.97678 D32 2.44555 0.00005 0.00000 -0.00065 -0.00065 2.44491 D33 0.95302 0.00008 0.00000 -0.00086 -0.00086 0.95216 D34 -1.99559 -0.00002 0.00000 -0.00199 -0.00199 -1.99758 D35 2.79506 0.00001 0.00000 -0.00221 -0.00221 2.79285 D36 -0.89113 0.00017 0.00000 -0.00041 -0.00041 -0.89155 D37 -2.38367 0.00019 0.00000 -0.00063 -0.00063 -2.38430 D38 -0.58953 0.00013 0.00000 0.00014 0.00014 -0.58938 D39 2.72222 0.00012 0.00000 -0.00062 -0.00062 2.72159 D40 2.95013 0.00002 0.00000 0.00188 0.00188 2.95201 D41 -0.02131 0.00001 0.00000 0.00111 0.00111 -0.02020 D42 1.14826 -0.00001 0.00000 -0.00051 -0.00051 1.14775 D43 -1.82319 -0.00002 0.00000 -0.00127 -0.00127 -1.82446 D44 1.19830 0.00001 0.00000 -0.00012 -0.00012 1.19819 D45 -1.77314 0.00000 0.00000 -0.00088 -0.00088 -1.77403 D46 1.10601 -0.00003 0.00000 -0.00023 -0.00023 1.10578 D47 3.05483 -0.00008 0.00000 -0.00038 -0.00038 3.05445 D48 -1.00563 0.00003 0.00000 0.00025 0.00025 -1.00537 D49 0.94320 -0.00002 0.00000 0.00010 0.00010 0.94330 D50 -3.12908 0.00003 0.00000 0.00037 0.00037 -3.12871 D51 -1.18026 -0.00002 0.00000 0.00022 0.00022 -1.18004 D52 0.00114 0.00004 0.00000 -0.00035 -0.00035 0.00079 D53 -2.97340 0.00002 0.00000 0.00085 0.00085 -2.97256 D54 2.97323 0.00005 0.00000 0.00051 0.00051 2.97374 D55 -0.00132 0.00003 0.00000 0.00171 0.00171 0.00039 D56 -0.00779 0.00003 0.00000 0.00053 0.00053 -0.00725 D57 -2.68978 -0.00002 0.00000 0.00174 0.00174 -2.68804 D58 3.12198 0.00006 0.00000 0.00038 0.00038 3.12236 D59 0.43999 0.00001 0.00000 0.00159 0.00159 0.44158 D60 0.01218 -0.00005 0.00000 -0.00110 -0.00110 0.01108 D61 -3.12006 -0.00008 0.00000 -0.00098 -0.00098 -3.12104 D62 1.86941 -0.00021 0.00000 -0.00048 -0.00048 1.86893 D63 0.00046 0.00000 0.00000 0.00022 0.00022 0.00068 D64 -2.64345 -0.00012 0.00000 0.00118 0.00118 -2.64226 D65 -1.76491 -0.00018 0.00000 -0.00177 -0.00177 -1.76669 D66 2.64932 0.00003 0.00000 -0.00107 -0.00107 2.64824 D67 0.00541 -0.00008 0.00000 -0.00011 -0.00011 0.00530 D68 -1.94916 0.00003 0.00000 -0.00076 -0.00076 -1.94992 D69 1.20363 0.00000 0.00000 -0.00045 -0.00045 1.20318 D70 0.00701 -0.00003 0.00000 -0.00090 -0.00090 0.00611 D71 -3.12339 -0.00007 0.00000 -0.00059 -0.00059 -3.12398 D72 2.68471 0.00009 0.00000 -0.00132 -0.00132 2.68339 D73 -0.44569 0.00005 0.00000 -0.00101 -0.00101 -0.44670 D74 -1.40109 0.00002 0.00000 -0.00042 -0.00042 -1.40151 D75 -2.29673 -0.00004 0.00000 -0.00045 -0.00045 -2.29718 D76 2.29872 -0.00011 0.00000 0.00032 0.00032 2.29904 D77 1.40308 -0.00017 0.00000 0.00029 0.00029 1.40337 D78 -0.01189 0.00005 0.00000 0.00124 0.00124 -0.01065 D79 3.12083 0.00008 0.00000 0.00100 0.00100 3.12183 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.005395 0.001800 NO RMS Displacement 0.001180 0.001200 YES Predicted change in Energy=-3.214299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523045 -1.109882 2.150052 2 6 0 0.755318 -0.534018 2.655956 3 6 0 0.731421 0.983548 2.781730 4 6 0 -0.567958 1.593689 2.380416 5 6 0 -1.756304 0.895939 2.585047 6 6 0 -1.733186 -0.496009 2.465930 7 1 0 1.568992 1.430209 2.182434 8 1 0 1.607772 -0.850618 1.997818 9 1 0 0.951841 -0.984726 3.668846 10 1 0 -0.502248 -2.176923 1.874188 11 1 0 -0.583498 2.692131 2.288914 12 1 0 -2.714212 1.430258 2.676055 13 1 0 -2.672791 -1.069163 2.461796 14 1 0 0.924518 1.265835 3.854349 15 6 0 -1.622628 -0.694163 -0.428132 16 6 0 -0.319489 -0.282531 0.163393 17 6 0 -0.345665 1.120917 0.281683 18 6 0 -1.665744 1.576603 -0.236010 19 8 0 -2.410594 0.453259 -0.646518 20 1 0 0.571459 -0.901072 0.028282 21 1 0 0.520673 1.786750 0.250171 22 8 0 -2.203814 2.662563 -0.380669 23 8 0 -2.119425 -1.759871 -0.755608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490561 0.000000 3 C 2.520942 1.522956 0.000000 4 C 2.713739 2.520738 1.490540 0.000000 5 C 2.394466 2.891030 2.497025 1.393159 0.000000 6 C 1.393219 2.496039 2.891903 2.394139 1.397227 7 H 3.290856 2.178182 1.122582 2.152320 3.391922 8 H 2.151923 1.122522 2.178686 3.294665 3.835662 9 H 2.120776 1.125925 2.170175 3.258537 3.470673 10 H 1.102320 2.211735 3.512000 3.805010 3.394181 11 H 3.805029 3.512149 2.211592 1.102357 2.165519 12 H 3.395616 3.987032 3.476076 2.172675 1.100621 13 H 2.172614 3.475056 3.988061 3.395249 2.171811 14 H 3.262530 2.168927 1.125826 2.123076 2.989107 15 C 2.833537 3.897675 4.319661 3.772868 3.409624 16 C 2.161656 2.726045 3.092419 2.914983 3.052480 17 C 2.915258 3.096472 2.725659 2.162778 2.710350 18 C 3.770445 4.322005 3.899342 2.837448 2.903423 19 O 3.718475 4.680176 4.680422 3.722663 3.326721 20 H 2.396549 2.659549 3.340488 3.613121 3.896765 21 H 3.617924 3.350944 2.664272 2.400070 3.380801 22 O 4.843643 5.309961 4.629845 3.382619 3.480904 23 O 3.378427 4.626622 5.307205 4.846448 4.283124 6 7 8 9 10 6 C 0.000000 7 H 3.833415 0.000000 8 H 3.392178 2.288615 0.000000 9 H 2.982486 2.902105 1.800156 0.000000 10 H 2.165835 4.170906 2.495306 2.599327 0.000000 11 H 3.393723 2.497399 4.175820 4.216724 4.887361 12 H 2.171882 4.311555 4.933756 4.500859 4.306685 13 H 1.100627 4.931291 4.311178 3.821264 2.506726 14 H 3.477814 1.799352 2.897053 2.258359 4.220104 15 C 2.902943 4.638367 4.042919 4.847426 2.958802 16 C 2.710311 3.252132 2.720693 3.794411 2.559090 17 C 3.051327 2.715590 3.263125 4.194058 3.665561 18 C 3.405987 4.041512 4.647289 5.353509 4.460451 19 O 3.323751 4.979409 4.983962 5.656513 4.112616 20 H 3.378992 3.327209 2.226110 3.661338 2.487572 21 H 3.898776 2.227046 3.345410 4.422028 4.403920 22 O 4.277989 4.724644 5.703317 6.297575 5.603601 23 O 3.482072 5.693253 4.722297 5.441444 3.115289 11 12 13 14 15 11 H 0.000000 12 H 2.506421 0.000000 13 H 4.306085 2.508930 0.000000 14 H 2.599812 3.828285 4.509108 0.000000 15 C 4.464204 3.916720 3.097603 5.354361 0.000000 16 C 3.665536 3.870636 3.382229 4.191437 1.489132 17 C 2.560128 3.382118 3.868443 3.794510 2.330018 18 C 2.964946 3.098520 3.910547 4.851502 2.279286 19 O 4.119173 3.476522 3.471041 5.660482 1.408957 20 H 4.399488 4.820938 4.058990 4.411228 2.250587 21 H 2.489053 4.059124 4.821383 3.663952 3.347949 22 O 3.122975 3.335063 4.714374 5.447265 3.406998 23 O 5.607897 4.723029 3.336911 6.298586 1.220566 16 17 18 19 20 16 C 0.000000 17 C 1.408667 0.000000 18 C 2.329872 1.489384 0.000000 19 O 2.360099 2.360351 1.408978 0.000000 20 H 1.092994 2.234674 3.348701 3.343981 0.000000 21 H 2.235023 1.093101 2.249656 3.342840 2.697444 22 O 3.538399 2.503618 1.220555 2.234828 4.535292 23 O 2.503371 3.538522 3.407031 2.234865 2.931360 21 22 23 21 H 0.000000 22 O 2.930501 0.000000 23 O 4.534339 4.439101 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 -1.304055 1.356183 0.298468 2 6 0 -2.400328 0.763340 -0.519147 3 6 0 -2.400009 -0.759606 -0.524619 4 6 0 -1.307399 -1.357551 0.294146 5 6 0 -0.857242 -0.701829 1.437947 6 6 0 -0.855093 0.695395 1.439893 7 1 0 -2.342981 -1.138250 -1.579876 8 1 0 -2.348715 1.150343 -1.571583 9 1 0 -3.376008 1.130155 -0.093467 10 1 0 -1.151221 2.442966 0.195247 11 1 0 -1.156913 -2.444386 0.187680 12 1 0 -0.367194 -1.259624 2.250403 13 1 0 -0.362978 1.249299 2.253768 14 1 0 -3.379207 -1.128149 -0.108889 15 6 0 1.469147 1.140122 -0.241536 16 6 0 0.278271 0.704096 -1.022056 17 6 0 0.279201 -0.704570 -1.022640 18 6 0 1.470471 -1.139163 -0.241444 19 8 0 2.157760 0.000911 0.220167 20 1 0 -0.143019 1.348291 -1.798048 21 1 0 -0.137018 -1.349144 -1.801200 22 8 0 1.955174 -2.218755 0.057387 23 8 0 1.953001 2.220345 0.056432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572181 0.8558319 0.6498593 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 468.4436679316 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 -0.000128 -0.000061 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) = -0.514977270747E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 0.000006961 0.000021229 -0.000068915 2 6 0.000113742 -0.000129089 -0.000165347 3 6 0.000288849 -0.000163686 -0.000131197 4 6 0.000168136 0.000188816 -0.000152975 5 6 0.000052240 -0.000275715 -0.000191136 6 6 -0.000107541 0.000182866 -0.000113217 7 1 -0.000095672 0.000025432 -0.000079163 8 1 -0.000017346 0.000061541 -0.000004744 9 1 -0.000056914 -0.000012603 0.000137723 10 1 0.000000565 -0.000032932 0.000031505 11 1 0.000030766 0.000012817 0.000047345 12 1 0.000032947 0.000005760 -0.000021803 13 1 0.000018813 0.000000655 -0.000024678 14 1 -0.000290404 0.000167282 0.000161964 15 6 -0.000020508 0.000024561 0.000015549 16 6 0.000039634 -0.000071318 0.000282416 17 6 -0.000111264 0.000139965 0.000077079 18 6 0.000012935 -0.000063442 0.000112936 19 8 0.000012505 0.000006847 -0.000007619 20 1 -0.000017520 0.000006197 -0.000159951 21 1 -0.000039672 -0.000071814 0.000108398 22 8 0.000000536 -0.000040786 0.000060230 23 8 -0.000021790 0.000017419 0.000085602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290404 RMS 0.000110319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451648 RMS 0.000080098 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 20 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 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 --- -0.04686 -0.00044 0.00474 0.00797 0.01213 Eigenvalues --- 0.01328 0.01402 0.01493 0.02030 0.02329 Eigenvalues --- 0.02583 0.02643 0.02794 0.03088 0.03659 Eigenvalues --- 0.03949 0.04078 0.04571 0.05373 0.05990 Eigenvalues --- 0.06087 0.06994 0.07620 0.07744 0.08207 Eigenvalues --- 0.08485 0.09357 0.10514 0.11119 0.11303 Eigenvalues --- 0.11957 0.12691 0.14537 0.16495 0.17317 Eigenvalues --- 0.18509 0.18914 0.21064 0.25949 0.29047 Eigenvalues --- 0.29789 0.30565 0.31356 0.32980 0.34074 Eigenvalues --- 0.34560 0.35243 0.36037 0.36729 0.36841 Eigenvalues --- 0.38262 0.38794 0.41554 0.43432 0.48366 Eigenvalues --- 0.49457 0.52012 0.69021 0.76929 0.81457 Eigenvalues --- 1.18890 1.19996 1.41641 Eigenvectors required to have negative eigenvalues: R13 D7 D66 D64 D1 1 -0.39370 0.22293 -0.21517 0.20828 -0.20599 D57 D38 D59 D23 D65 1 0.20221 -0.19672 0.19584 0.18977 -0.17571 RFO step: Lambda0=2.637208157D-07 Lambda=-4.48672650D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06224739 RMS(Int)= 0.00276355 Iteration 2 RMS(Cart)= 0.00319252 RMS(Int)= 0.00082430 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00082428 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81675 0.00003 0.00000 0.00080 0.00110 2.81785 R2 2.63280 0.00002 0.00000 0.00043 0.00094 2.63374 R3 2.08308 0.00002 0.00000 0.00184 0.00184 2.08493 R4 2.87797 0.00008 0.00000 0.00769 0.00691 2.88488 R5 2.12126 -0.00003 0.00000 -0.01125 -0.01125 2.11001 R6 2.12769 0.00012 0.00000 0.01250 0.01250 2.14019 R7 2.81671 -0.00014 0.00000 -0.00323 -0.00508 2.81163 R8 2.12137 -0.00002 0.00000 -0.00703 -0.00703 2.11434 R9 2.12750 0.00015 0.00000 0.01984 0.01984 2.14734 R10 5.03474 -0.00003 0.00000 0.02717 0.02581 5.06055 R11 2.63269 -0.00001 0.00000 -0.00152 -0.00133 2.63136 R12 2.08315 -0.00003 0.00000 0.00149 0.00175 2.08491 R13 4.08706 -0.00045 0.00000 0.02602 0.02628 4.11334 R14 4.53548 -0.00011 0.00000 0.04048 0.04111 4.57659 R15 2.64038 -0.00016 0.00000 -0.00358 -0.00286 2.63751 R16 2.07987 -0.00003 0.00000 0.00020 0.00020 2.08007 R17 2.07988 -0.00002 0.00000 -0.00066 -0.00066 2.07922 R18 4.70363 0.00001 0.00000 0.06651 0.06751 4.77113 R19 2.81405 -0.00001 0.00000 0.00301 0.00303 2.81708 R20 2.66254 -0.00002 0.00000 -0.00111 -0.00110 2.66145 R21 2.30654 -0.00003 0.00000 0.00012 0.00012 2.30666 R22 2.66200 0.00003 0.00000 -0.00261 -0.00261 2.65938 R23 2.06546 0.00000 0.00000 -0.00135 -0.00135 2.06411 R24 2.81453 -0.00010 0.00000 -0.00115 -0.00117 2.81336 R25 2.06566 0.00010 0.00000 -0.00184 -0.00160 2.06406 R26 2.66258 -0.00003 0.00000 -0.00002 -0.00003 2.66256 R27 2.30652 -0.00004 0.00000 -0.00006 -0.00006 2.30645 A1 2.09181 0.00002 0.00000 -0.01117 -0.01185 2.07996 A2 2.02944 -0.00001 0.00000 0.00406 0.00437 2.03381 A3 2.09398 -0.00001 0.00000 0.00178 0.00221 2.09619 A4 1.98182 -0.00004 0.00000 0.00481 0.00134 1.98315 A5 1.92127 -0.00001 0.00000 0.00566 0.00636 1.92762 A6 1.87588 0.00005 0.00000 -0.01783 -0.01633 1.85955 A7 1.91918 -0.00001 0.00000 0.00164 0.00297 1.92215 A8 1.90427 -0.00002 0.00000 -0.00544 -0.00499 1.89928 A9 1.85666 0.00004 0.00000 0.01107 0.01061 1.86727 A10 1.98159 -0.00001 0.00000 -0.00069 -0.00335 1.97824 A11 1.91844 -0.00003 0.00000 -0.00346 -0.00068 1.91776 A12 1.90270 0.00009 0.00000 0.01079 0.01112 1.91382 A13 1.79587 -0.00009 0.00000 0.08107 0.08014 1.87601 A14 1.92177 -0.00002 0.00000 0.00001 -0.00153 1.92024 A15 1.87905 -0.00006 0.00000 -0.01136 -0.00902 1.87004 A16 1.85552 0.00003 0.00000 0.00515 0.00392 1.85944 A17 0.96648 0.00003 0.00000 -0.05969 -0.05751 0.90898 A18 2.57411 0.00001 0.00000 -0.09581 -0.09530 2.47881 A19 2.09327 0.00004 0.00000 0.01918 0.01771 2.11098 A20 2.02921 0.00000 0.00000 -0.00718 -0.00685 2.02236 A21 1.65308 0.00003 0.00000 -0.02027 -0.02057 1.63250 A22 2.09351 0.00000 0.00000 -0.00562 -0.00459 2.08892 A23 1.69181 -0.00022 0.00000 -0.02443 -0.02345 1.66836 A24 2.16224 -0.00019 0.00000 -0.03160 -0.03104 2.13120 A25 1.70996 0.00012 0.00000 0.02914 0.02868 1.73864 A26 2.06271 0.00006 0.00000 0.01273 0.01166 2.07437 A27 2.10759 -0.00005 0.00000 -0.01091 -0.01039 2.09720 A28 2.10028 -0.00001 0.00000 -0.00244 -0.00184 2.09844 A29 2.06309 -0.00002 0.00000 -0.00309 -0.00392 2.05917 A30 2.10739 -0.00001 0.00000 -0.00137 -0.00100 2.10639 A31 2.10015 0.00003 0.00000 0.00614 0.00656 2.10671 A32 1.90272 0.00001 0.00000 0.00083 0.00078 1.90350 A33 2.35197 -0.00001 0.00000 -0.00202 -0.00205 2.34992 A34 2.02844 -0.00001 0.00000 0.00135 0.00131 2.02976 A35 1.86763 -0.00004 0.00000 -0.00073 -0.00078 1.86686 A36 2.10342 0.00001 0.00000 0.00298 0.00298 2.10640 A37 2.20104 0.00004 0.00000 0.00370 0.00368 2.20472 A38 1.87673 -0.00010 0.00000 -0.01173 -0.01192 1.86480 A39 1.75109 -0.00017 0.00000 -0.00845 -0.00838 1.74271 A40 1.86722 0.00002 0.00000 -0.00001 -0.00011 1.86712 A41 2.20151 0.00004 0.00000 0.00398 0.00365 2.20516 A42 2.10142 -0.00001 0.00000 0.00055 0.00091 2.10233 A43 1.90275 0.00002 0.00000 0.00202 0.00194 1.90469 A44 2.35201 -0.00001 0.00000 -0.00278 -0.00279 2.34922 A45 2.02838 0.00000 0.00000 0.00089 0.00089 2.02927 A46 1.88439 -0.00001 0.00000 -0.00199 -0.00202 1.88237 A47 0.88468 -0.00003 0.00000 -0.01099 -0.01108 0.87361 A48 1.42191 -0.00020 0.00000 -0.02493 -0.02520 1.39671 A49 1.41655 -0.00013 0.00000 0.00774 0.00686 1.42341 D1 -0.56788 0.00002 0.00000 -0.09103 -0.09027 -0.65814 D2 -2.72803 0.00006 0.00000 -0.10106 -0.10011 -2.82814 D3 1.53998 0.00000 0.00000 -0.10725 -0.10687 1.43311 D4 2.96123 0.00000 0.00000 -0.07706 -0.07688 2.88435 D5 0.80108 0.00004 0.00000 -0.08708 -0.08672 0.71435 D6 -1.21410 -0.00002 0.00000 -0.09328 -0.09349 -1.30759 D7 0.59050 -0.00005 0.00000 -0.00877 -0.00933 0.58117 D8 -2.72007 -0.00004 0.00000 0.00301 0.00257 -2.71750 D9 -2.95299 -0.00003 0.00000 -0.02291 -0.02287 -2.97586 D10 0.01963 -0.00002 0.00000 -0.01113 -0.01098 0.00866 D11 0.00490 0.00004 0.00000 0.14969 0.14905 0.15395 D12 -2.15632 0.00009 0.00000 0.15284 0.15399 -2.00233 D13 2.09947 0.00002 0.00000 0.14240 0.14320 2.24267 D14 -1.15243 0.00009 0.00000 0.11217 0.11288 -1.03955 D15 2.16619 -0.00001 0.00000 0.16189 0.16071 2.32690 D16 0.00497 0.00004 0.00000 0.16503 0.16565 0.17062 D17 -2.02242 -0.00002 0.00000 0.15460 0.15486 -1.86756 D18 1.00886 0.00005 0.00000 0.12437 0.12454 1.13340 D19 -2.08690 0.00002 0.00000 0.17302 0.17229 -1.91461 D20 2.03507 0.00007 0.00000 0.17617 0.17723 2.21230 D21 0.00767 0.00000 0.00000 0.16573 0.16644 0.17412 D22 3.03895 0.00007 0.00000 0.13550 0.13612 -3.10811 D23 0.56072 -0.00007 0.00000 -0.13327 -0.13292 0.42779 D24 -2.96645 0.00002 0.00000 -0.11728 -0.11649 -3.08293 D25 -1.19846 0.00016 0.00000 -0.09619 -0.09597 -1.29443 D26 2.72012 -0.00014 0.00000 -0.13831 -0.13741 2.58271 D27 -0.80704 -0.00004 0.00000 -0.12232 -0.12098 -0.92802 D28 0.96094 0.00010 0.00000 -0.10123 -0.10046 0.86048 D29 -1.54722 -0.00014 0.00000 -0.13851 -0.13855 -1.68577 D30 1.20880 -0.00005 0.00000 -0.12253 -0.12212 1.08668 D31 2.97678 0.00010 0.00000 -0.10144 -0.10160 2.87519 D32 2.44491 0.00005 0.00000 -0.03499 -0.03580 2.40911 D33 0.95216 0.00006 0.00000 -0.06614 -0.06663 0.88553 D34 -1.99758 0.00006 0.00000 -0.09492 -0.09770 -2.09529 D35 2.79285 0.00007 0.00000 -0.12607 -0.12853 2.66432 D36 -0.89155 0.00017 0.00000 -0.05846 -0.05714 -0.94869 D37 -2.38430 0.00018 0.00000 -0.08961 -0.08797 -2.47227 D38 -0.58938 0.00002 0.00000 0.03383 0.03514 -0.55425 D39 2.72159 0.00006 0.00000 0.03817 0.03900 2.76060 D40 2.95201 -0.00008 0.00000 0.01732 0.01832 2.97033 D41 -0.02020 -0.00004 0.00000 0.02166 0.02219 0.00199 D42 1.14775 -0.00007 0.00000 -0.00053 0.00012 1.14787 D43 -1.82446 -0.00004 0.00000 0.00382 0.00399 -1.82047 D44 1.19819 -0.00002 0.00000 0.02331 0.02271 1.22090 D45 -1.77403 0.00001 0.00000 0.02765 0.02658 -1.74744 D46 1.10578 -0.00002 0.00000 -0.02939 -0.02945 1.07633 D47 3.05445 -0.00010 0.00000 -0.03665 -0.03666 3.01779 D48 -1.00537 -0.00003 0.00000 -0.04096 -0.04038 -1.04575 D49 0.94330 -0.00010 0.00000 -0.04823 -0.04759 0.89570 D50 -3.12871 0.00001 0.00000 -0.03598 -0.03620 3.11827 D51 -1.18004 -0.00007 0.00000 -0.04324 -0.04342 -1.22346 D52 0.00079 0.00002 0.00000 0.03338 0.03320 0.03399 D53 -2.97256 0.00001 0.00000 0.02241 0.02206 -2.95050 D54 2.97374 -0.00002 0.00000 0.02820 0.02847 3.00221 D55 0.00039 -0.00003 0.00000 0.01722 0.01733 0.01772 D56 -0.00725 0.00000 0.00000 -0.01054 -0.01055 -0.01780 D57 -2.68804 -0.00001 0.00000 -0.02288 -0.02289 -2.71093 D58 3.12236 0.00005 0.00000 0.00733 0.00733 3.12969 D59 0.44158 0.00004 0.00000 -0.00501 -0.00502 0.43657 D60 0.01108 -0.00002 0.00000 -0.00446 -0.00443 0.00664 D61 -3.12104 -0.00006 0.00000 -0.01858 -0.01860 -3.13963 D62 1.86893 -0.00019 0.00000 0.00588 0.00592 1.87486 D63 0.00068 0.00002 0.00000 0.02030 0.02029 0.02097 D64 -2.64226 -0.00007 0.00000 0.01116 0.01105 -2.63121 D65 -1.76669 -0.00020 0.00000 0.01876 0.01882 -1.74786 D66 2.64824 0.00002 0.00000 0.03318 0.03319 2.68143 D67 0.00530 -0.00008 0.00000 0.02404 0.02395 0.02925 D68 -1.94992 0.00013 0.00000 -0.00756 -0.00743 -1.95735 D69 1.20318 0.00006 0.00000 -0.02301 -0.02286 1.18032 D70 0.00611 -0.00004 0.00000 -0.02379 -0.02381 -0.01771 D71 -3.12398 -0.00010 0.00000 -0.03925 -0.03924 3.11996 D72 2.68339 0.00007 0.00000 -0.01409 -0.01426 2.66912 D73 -0.44670 0.00001 0.00000 -0.02954 -0.02969 -0.47639 D74 -1.40151 0.00002 0.00000 0.01551 0.01514 -1.38637 D75 -2.29718 0.00003 0.00000 0.02522 0.02538 -2.27180 D76 2.29904 -0.00010 0.00000 0.00522 0.00489 2.30393 D77 1.40337 -0.00009 0.00000 0.01492 0.01512 1.41850 D78 -0.01065 0.00003 0.00000 0.01714 0.01713 0.00647 D79 3.12183 0.00008 0.00000 0.02934 0.02935 -3.13201 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.273248 0.001800 NO RMS Displacement 0.061676 0.001200 NO Predicted change in Energy=-1.610315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526482 -1.116409 2.129321 2 6 0 0.731798 -0.555069 2.699523 3 6 0 0.759031 0.970836 2.737218 4 6 0 -0.548488 1.592499 2.394243 5 6 0 -1.740953 0.895268 2.569838 6 6 0 -1.739357 -0.491741 2.414226 7 1 0 1.556743 1.354148 2.052693 8 1 0 1.618900 -0.941608 2.142415 9 1 0 0.809311 -0.948154 3.758825 10 1 0 -0.506292 -2.182376 1.845477 11 1 0 -0.561195 2.694915 2.352355 12 1 0 -2.692028 1.441244 2.664529 13 1 0 -2.684593 -1.052960 2.367661 14 1 0 1.033250 1.322489 3.782388 15 6 0 -1.593230 -0.696624 -0.422852 16 6 0 -0.291799 -0.250531 0.151225 17 6 0 -0.354800 1.150163 0.271796 18 6 0 -1.704188 1.566796 -0.199364 19 8 0 -2.420365 0.426922 -0.615247 20 1 0 0.612168 -0.848057 0.013814 21 1 0 0.488044 1.842937 0.219816 22 8 0 -2.287860 2.634758 -0.291323 23 8 0 -2.066223 -1.776723 -0.738454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491141 0.000000 3 C 2.525603 1.526614 0.000000 4 C 2.721920 2.518805 1.487852 0.000000 5 C 2.390782 2.869633 2.506720 1.392458 0.000000 6 C 1.393717 2.488376 2.912971 2.400547 1.395712 7 H 3.232545 2.178081 1.118860 2.146034 3.369393 8 H 2.152531 1.116571 2.179588 3.344052 3.852974 9 H 2.113749 1.132539 2.174565 3.187573 3.363888 10 H 1.103296 2.215940 3.512689 3.814788 3.394256 11 H 3.818002 3.514933 2.205349 1.103284 2.162836 12 H 3.393763 3.963468 3.483730 2.165802 1.100728 13 H 2.172159 3.468394 4.011342 3.400310 2.174149 14 H 3.333709 2.188309 1.136326 2.121732 3.057613 15 C 2.797813 3.895513 4.277803 3.777247 3.392953 16 C 2.172023 2.763027 3.046857 2.914409 3.043450 17 C 2.935510 3.159489 2.711288 2.176684 2.695809 18 C 3.742907 4.340494 3.878934 2.839560 2.849698 19 O 3.674414 4.678477 4.652249 3.730887 3.290245 20 H 2.417417 2.704290 3.278241 3.601371 3.887109 21 H 3.665133 3.458149 2.677930 2.421827 3.374775 22 O 4.799294 5.313991 4.606978 3.365113 3.392813 23 O 3.321288 4.597940 5.254658 4.844478 4.264989 6 7 8 9 10 6 C 0.000000 7 H 3.795035 0.000000 8 H 3.399140 2.298349 0.000000 9 H 2.917528 2.961442 1.807832 0.000000 10 H 2.168449 4.099519 2.478733 2.629641 0.000000 11 H 3.398039 2.524502 4.245137 4.138647 4.903866 12 H 2.169485 4.293482 4.953250 4.377909 4.310326 13 H 1.100275 4.886953 4.310822 3.762139 2.508635 14 H 3.584780 1.807454 2.856332 2.281782 4.290209 15 C 2.848217 4.500702 4.118057 4.829275 2.921337 16 C 2.697180 3.099627 2.844854 3.835870 2.578473 17 C 3.033620 2.620534 3.430774 4.232902 3.688528 18 C 3.327111 3.968709 4.776916 5.320706 4.435383 19 O 3.238120 4.878016 5.078704 5.608400 4.065375 20 H 3.379143 3.146261 2.356523 3.751532 2.527123 21 H 3.902239 2.177262 3.567760 4.518627 4.453608 22 O 4.170834 4.681383 5.828915 6.231648 5.562795 23 O 3.420148 5.542449 4.751521 5.401920 3.045430 11 12 13 14 15 11 H 0.000000 12 H 2.491906 0.000000 13 H 4.307624 2.511821 0.000000 14 H 2.543777 3.891196 4.633203 0.000000 15 C 4.502156 3.912769 3.017451 5.353434 0.000000 16 C 3.686896 3.865217 3.358861 4.173187 1.490733 17 C 2.599535 3.357459 3.830709 3.778972 2.329564 18 C 3.015022 3.032075 3.796568 4.838140 2.277131 19 O 4.172166 3.443774 3.340301 5.662922 1.408376 20 H 4.404339 4.815071 4.056010 4.369294 2.253307 21 H 2.524775 4.031233 4.802612 3.641433 3.345757 22 O 3.158168 3.213237 4.563646 5.417282 3.405572 23 O 5.640368 4.725171 3.248718 6.296814 1.220631 16 17 18 19 20 16 C 0.000000 17 C 1.407285 0.000000 18 C 2.328182 1.488765 0.000000 19 O 2.361613 2.361457 1.408964 0.000000 20 H 1.092280 2.234830 3.352978 3.349261 0.000000 21 H 2.235054 1.092256 2.248965 3.340849 2.701719 22 O 3.536241 2.501569 1.220522 2.235402 4.542386 23 O 2.503871 3.537829 3.405995 2.235318 2.932935 21 22 23 21 H 0.000000 22 O 2.931533 0.000000 23 O 4.532603 4.439619 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 -1.273701 1.353822 0.337423 2 6 0 -2.424413 0.789993 -0.425112 3 6 0 -2.382308 -0.729961 -0.561193 4 6 0 -1.321443 -1.366719 0.265127 5 6 0 -0.828049 -0.738177 1.405494 6 6 0 -0.781720 0.656358 1.439216 7 1 0 -2.251849 -1.012252 -1.635967 8 1 0 -2.493995 1.264323 -1.433527 9 1 0 -3.360571 1.080220 0.142357 10 1 0 -1.114089 2.442416 0.255282 11 1 0 -1.215892 -2.459358 0.154505 12 1 0 -0.333379 -1.328315 2.192030 13 1 0 -0.238681 1.181274 2.239326 14 1 0 -3.375497 -1.171063 -0.229168 15 6 0 1.451489 1.143783 -0.260060 16 6 0 0.266379 0.695896 -1.045680 17 6 0 0.284509 -0.711266 -1.049883 18 6 0 1.462475 -1.133259 -0.243200 19 8 0 2.144792 0.012376 0.211929 20 1 0 -0.169444 1.339599 -1.813001 21 1 0 -0.111819 -1.361432 -1.832974 22 8 0 1.931721 -2.209516 0.090197 23 8 0 1.916726 2.229861 0.046417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582632 0.8677407 0.6560566 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 469.2652047485 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006130 -0.004282 -0.000038 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508323806690E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.001692747 0.000637934 0.002549137 2 6 -0.002547838 0.002284534 0.004371613 3 6 -0.000265886 -0.002364583 0.006871831 4 6 -0.002826169 -0.000379090 0.001266689 5 6 0.000781510 0.005446298 0.000331104 6 6 0.003482452 -0.004571858 0.000081394 7 1 0.002090264 0.000832724 -0.000468297 8 1 0.002095777 -0.000592006 -0.001559906 9 1 0.000827266 0.001114014 -0.003317476 10 1 0.000182151 0.001153773 -0.000493598 11 1 -0.000066065 -0.000531306 -0.001284340 12 1 -0.000496968 -0.000027090 0.000086743 13 1 -0.000361378 0.000336481 -0.000139342 14 1 -0.000843668 -0.003400064 -0.005518119 15 6 0.000596338 -0.000640674 0.001588572 16 6 -0.000585049 0.001635111 -0.002996650 17 6 -0.000189483 -0.002573299 -0.002152769 18 6 -0.000426404 0.001028650 0.000238572 19 8 0.000330561 0.000196801 -0.000081381 20 1 0.000108158 -0.000115342 0.001031085 21 1 -0.000038998 0.000337259 0.001155400 22 8 -0.000219869 0.000227657 -0.000855861 23 8 0.000066044 -0.000035925 -0.000704401 ------------------------------------------------------------------- Cartesian Forces: Max 0.006871831 RMS 0.001980724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006331254 RMS 0.000960053 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 19 26 27 30 31 36 37 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 --- -0.04245 0.00125 0.00551 0.00824 0.01214 Eigenvalues --- 0.01252 0.01404 0.01504 0.01991 0.02223 Eigenvalues --- 0.02471 0.02601 0.02746 0.03087 0.03671 Eigenvalues --- 0.03974 0.04033 0.04551 0.05082 0.05840 Eigenvalues --- 0.06098 0.06994 0.07622 0.07787 0.08194 Eigenvalues --- 0.08436 0.09350 0.10447 0.11106 0.11331 Eigenvalues --- 0.12008 0.12660 0.14417 0.16698 0.17290 Eigenvalues --- 0.18154 0.18967 0.19894 0.26185 0.29152 Eigenvalues --- 0.29812 0.30524 0.31255 0.32908 0.34068 Eigenvalues --- 0.34402 0.35260 0.36097 0.36730 0.36838 Eigenvalues --- 0.38347 0.38668 0.41555 0.43275 0.48214 Eigenvalues --- 0.49456 0.51931 0.69216 0.76795 0.81455 Eigenvalues --- 1.18785 1.19986 1.37723 Eigenvectors required to have negative eigenvalues: R13 D66 D7 D57 D59 1 0.35658 0.22828 -0.22051 -0.21655 -0.20831 D64 D38 D1 D23 D39 1 -0.20591 0.20103 0.19956 -0.19862 0.17828 RFO step: Lambda0=1.205838791D-04 Lambda=-1.09237440D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03492652 RMS(Int)= 0.00089812 Iteration 2 RMS(Cart)= 0.00100608 RMS(Int)= 0.00026099 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00026099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81785 -0.00103 0.00000 -0.00119 -0.00107 2.81678 R2 2.63374 -0.00229 0.00000 -0.00101 -0.00088 2.63286 R3 2.08493 -0.00098 0.00000 -0.00190 -0.00190 2.08302 R4 2.88488 -0.00358 0.00000 -0.00689 -0.00710 2.87778 R5 2.11001 0.00265 0.00000 0.01078 0.01078 2.12079 R6 2.14019 -0.00343 0.00000 -0.01180 -0.01180 2.12838 R7 2.81163 0.00232 0.00000 0.00652 0.00594 2.81757 R8 2.11434 0.00206 0.00000 0.00753 0.00753 2.12187 R9 2.14734 -0.00633 0.00000 -0.02031 -0.02031 2.12704 R10 5.06055 0.00054 0.00000 -0.00986 -0.01031 5.05024 R11 2.63136 -0.00226 0.00000 0.00117 0.00123 2.63259 R12 2.08491 -0.00037 0.00000 -0.00159 -0.00154 2.08336 R13 4.11334 0.00265 0.00000 -0.02478 -0.02467 4.08866 R14 4.57659 0.00017 0.00000 -0.03883 -0.03860 4.53799 R15 2.63751 0.00308 0.00000 0.00226 0.00245 2.63996 R16 2.08007 0.00042 0.00000 -0.00003 -0.00003 2.08005 R17 2.07922 0.00014 0.00000 0.00052 0.00052 2.07974 R18 4.77113 -0.00054 0.00000 -0.06784 -0.06753 4.70361 R19 2.81708 -0.00086 0.00000 -0.00330 -0.00330 2.81378 R20 2.66145 0.00026 0.00000 0.00114 0.00113 2.66258 R21 2.30666 0.00019 0.00000 0.00000 0.00000 2.30665 R22 2.65938 -0.00110 0.00000 0.00267 0.00268 2.66207 R23 2.06411 0.00002 0.00000 0.00114 0.00114 2.06525 R24 2.81336 0.00085 0.00000 0.00153 0.00153 2.81489 R25 2.06406 -0.00026 0.00000 0.00140 0.00143 2.06549 R26 2.66256 0.00001 0.00000 -0.00003 -0.00004 2.66252 R27 2.30645 0.00037 0.00000 0.00002 0.00002 2.30648 A1 2.07996 0.00060 0.00000 0.00580 0.00558 2.08554 A2 2.03381 -0.00038 0.00000 -0.00246 -0.00237 2.03145 A3 2.09619 -0.00006 0.00000 -0.00073 -0.00058 2.09561 A4 1.98315 -0.00010 0.00000 -0.00118 -0.00219 1.98096 A5 1.92762 0.00040 0.00000 -0.00356 -0.00341 1.92422 A6 1.85955 0.00010 0.00000 0.01122 0.01168 1.87123 A7 1.92215 -0.00037 0.00000 -0.00292 -0.00252 1.91963 A8 1.89928 0.00012 0.00000 0.00398 0.00408 1.90336 A9 1.86727 -0.00014 0.00000 -0.00736 -0.00748 1.85979 A10 1.97824 0.00077 0.00000 0.00412 0.00310 1.98134 A11 1.91776 -0.00007 0.00000 -0.00211 -0.00125 1.91651 A12 1.91382 -0.00093 0.00000 -0.00869 -0.00859 1.90523 A13 1.87601 0.00058 0.00000 -0.04128 -0.04148 1.83453 A14 1.92024 -0.00024 0.00000 -0.00031 -0.00067 1.91957 A15 1.87004 0.00039 0.00000 0.00806 0.00892 1.87896 A16 1.85944 0.00004 0.00000 -0.00125 -0.00171 1.85773 A17 0.90898 -0.00003 0.00000 0.03370 0.03417 0.94315 A18 2.47881 0.00025 0.00000 0.05266 0.05271 2.53152 A19 2.11098 -0.00030 0.00000 -0.01077 -0.01133 2.09965 A20 2.02236 0.00032 0.00000 0.00401 0.00418 2.02653 A21 1.63250 -0.00013 0.00000 0.01582 0.01572 1.64822 A22 2.08892 -0.00009 0.00000 0.00220 0.00253 2.09145 A23 1.66836 0.00087 0.00000 0.01577 0.01609 1.68446 A24 2.13120 0.00082 0.00000 0.02154 0.02182 2.15302 A25 1.73864 -0.00060 0.00000 -0.02027 -0.02039 1.71825 A26 2.07437 -0.00130 0.00000 -0.00922 -0.00956 2.06481 A27 2.09720 0.00088 0.00000 0.00837 0.00853 2.10573 A28 2.09844 0.00045 0.00000 0.00109 0.00130 2.09974 A29 2.05917 0.00030 0.00000 0.00249 0.00218 2.06135 A30 2.10639 0.00033 0.00000 0.00181 0.00194 2.10833 A31 2.10671 -0.00067 0.00000 -0.00588 -0.00575 2.10096 A32 1.90350 -0.00033 0.00000 -0.00078 -0.00081 1.90269 A33 2.34992 0.00031 0.00000 0.00216 0.00213 2.35205 A34 2.02976 0.00002 0.00000 -0.00131 -0.00134 2.02842 A35 1.86686 0.00065 0.00000 0.00110 0.00110 1.86795 A36 2.10640 -0.00011 0.00000 -0.00060 -0.00062 2.10578 A37 2.20472 -0.00033 0.00000 -0.00423 -0.00425 2.20047 A38 1.86480 0.00075 0.00000 0.00575 0.00565 1.87045 A39 1.74271 0.00082 0.00000 0.01621 0.01623 1.75894 A40 1.86712 0.00002 0.00000 -0.00023 -0.00031 1.86681 A41 2.20516 -0.00033 0.00000 -0.00184 -0.00192 2.20324 A42 2.10233 0.00018 0.00000 -0.00321 -0.00312 2.09920 A43 1.90469 -0.00063 0.00000 -0.00173 -0.00175 1.90294 A44 2.34922 0.00076 0.00000 0.00285 0.00283 2.35205 A45 2.02927 -0.00013 0.00000 -0.00108 -0.00111 2.02816 A46 1.88237 0.00030 0.00000 0.00198 0.00196 1.88433 A47 0.87361 0.00048 0.00000 0.00881 0.00878 0.88239 A48 1.39671 0.00144 0.00000 0.01371 0.01362 1.41033 A49 1.42341 0.00088 0.00000 0.00152 0.00123 1.42465 D1 -0.65814 0.00005 0.00000 0.04239 0.04262 -0.61552 D2 -2.82814 0.00030 0.00000 0.04994 0.05023 -2.77791 D3 1.43311 0.00021 0.00000 0.05420 0.05434 1.48744 D4 2.88435 -0.00035 0.00000 0.03583 0.03589 2.92024 D5 0.71435 -0.00010 0.00000 0.04338 0.04350 0.75785 D6 -1.30759 -0.00020 0.00000 0.04764 0.04760 -1.25999 D7 0.58117 0.00026 0.00000 0.01569 0.01555 0.59672 D8 -2.71750 -0.00005 0.00000 0.00388 0.00378 -2.71372 D9 -2.97586 0.00061 0.00000 0.02217 0.02219 -2.95367 D10 0.00866 0.00030 0.00000 0.01035 0.01043 0.01908 D11 0.15395 -0.00037 0.00000 -0.08400 -0.08415 0.06979 D12 -2.00233 -0.00056 0.00000 -0.08496 -0.08457 -2.08689 D13 2.24267 -0.00001 0.00000 -0.07713 -0.07681 2.16587 D14 -1.03955 -0.00047 0.00000 -0.05826 -0.05804 -1.09759 D15 2.32690 -0.00020 0.00000 -0.09187 -0.09222 2.23468 D16 0.17062 -0.00039 0.00000 -0.09283 -0.09263 0.07799 D17 -1.86756 0.00015 0.00000 -0.08500 -0.08487 -1.95243 D18 1.13340 -0.00030 0.00000 -0.06614 -0.06611 1.06730 D19 -1.91461 -0.00051 0.00000 -0.10009 -0.10031 -2.01492 D20 2.21230 -0.00070 0.00000 -0.10105 -0.10072 2.11158 D21 0.17412 -0.00015 0.00000 -0.09322 -0.09296 0.08115 D22 -3.10811 -0.00061 0.00000 -0.07436 -0.07420 3.10088 D23 0.42779 0.00048 0.00000 0.08219 0.08230 0.51009 D24 -3.08293 0.00027 0.00000 0.06959 0.06987 -3.01307 D25 -1.29443 -0.00042 0.00000 0.05556 0.05570 -1.23873 D26 2.58271 0.00076 0.00000 0.08217 0.08240 2.66511 D27 -0.92802 0.00055 0.00000 0.06958 0.06997 -0.85805 D28 0.86048 -0.00014 0.00000 0.05554 0.05580 0.91628 D29 -1.68577 0.00090 0.00000 0.08496 0.08496 -1.60082 D30 1.08668 0.00069 0.00000 0.07237 0.07253 1.15921 D31 2.87519 0.00000 0.00000 0.05833 0.05836 2.93355 D32 2.40911 0.00017 0.00000 0.02033 0.02015 2.42926 D33 0.88553 0.00028 0.00000 0.03093 0.03084 0.91637 D34 -2.09529 -0.00034 0.00000 0.05307 0.05221 -2.04308 D35 2.66432 -0.00023 0.00000 0.06366 0.06290 2.72722 D36 -0.94869 -0.00068 0.00000 0.03410 0.03457 -0.91412 D37 -2.47227 -0.00057 0.00000 0.04470 0.04526 -2.42701 D38 -0.55425 0.00031 0.00000 -0.02617 -0.02570 -0.57995 D39 2.76060 0.00005 0.00000 -0.02787 -0.02755 2.73304 D40 2.97033 0.00045 0.00000 -0.01333 -0.01300 2.95733 D41 0.00199 0.00019 0.00000 -0.01503 -0.01485 -0.01286 D42 1.14787 0.00064 0.00000 0.00031 0.00050 1.14837 D43 -1.82047 0.00038 0.00000 -0.00138 -0.00135 -1.82183 D44 1.22090 0.00035 0.00000 -0.00755 -0.00766 1.21324 D45 -1.74744 0.00009 0.00000 -0.00925 -0.00951 -1.75695 D46 1.07633 -0.00021 0.00000 0.00739 0.00736 1.08369 D47 3.01779 0.00036 0.00000 0.01525 0.01530 3.03309 D48 -1.04575 0.00000 0.00000 0.01379 0.01390 -1.03185 D49 0.89570 0.00057 0.00000 0.02165 0.02184 0.91754 D50 3.11827 0.00000 0.00000 0.01186 0.01175 3.13002 D51 -1.22346 0.00057 0.00000 0.01972 0.01969 -1.20377 D52 0.03399 -0.00006 0.00000 -0.02116 -0.02114 0.01285 D53 -2.95050 0.00015 0.00000 -0.01007 -0.01015 -2.96064 D54 3.00221 0.00024 0.00000 -0.01872 -0.01856 2.98365 D55 0.01772 0.00046 0.00000 -0.00763 -0.00756 0.01016 D56 -0.01780 0.00045 0.00000 0.00753 0.00752 -0.01028 D57 -2.71093 0.00011 0.00000 0.01607 0.01607 -2.69486 D58 3.12969 -0.00025 0.00000 -0.00694 -0.00695 3.12274 D59 0.43657 -0.00059 0.00000 0.00160 0.00160 0.43816 D60 0.00664 -0.00022 0.00000 0.00270 0.00272 0.00936 D61 -3.13963 0.00033 0.00000 0.01419 0.01418 -3.12545 D62 1.87486 0.00076 0.00000 0.00638 0.00639 1.88124 D63 0.02097 -0.00047 0.00000 -0.01403 -0.01404 0.00692 D64 -2.63121 -0.00028 0.00000 -0.00216 -0.00219 -2.63340 D65 -1.74786 0.00122 0.00000 -0.00144 -0.00143 -1.74929 D66 2.68143 -0.00001 0.00000 -0.02186 -0.02186 2.65958 D67 0.02925 0.00018 0.00000 -0.00999 -0.01000 0.01925 D68 -1.95735 -0.00077 0.00000 0.00370 0.00372 -1.95363 D69 1.18032 -0.00035 0.00000 0.01727 0.01730 1.19762 D70 -0.01771 0.00037 0.00000 0.01629 0.01628 -0.00143 D71 3.11996 0.00079 0.00000 0.02986 0.02986 -3.13336 D72 2.66912 0.00002 0.00000 0.00565 0.00561 2.67474 D73 -0.47639 0.00044 0.00000 0.01922 0.01919 -0.45720 D74 -1.38637 0.00020 0.00000 -0.00206 -0.00213 -1.38850 D75 -2.27180 -0.00013 0.00000 -0.01020 -0.01020 -2.28200 D76 2.30393 0.00048 0.00000 0.01045 0.01039 2.31432 D77 1.41850 0.00016 0.00000 0.00232 0.00232 1.42082 D78 0.00647 -0.00008 0.00000 -0.01149 -0.01150 -0.00503 D79 -3.13201 -0.00042 0.00000 -0.02227 -0.02226 3.12892 Item Value Threshold Converged? Maximum Force 0.006331 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.159373 0.001800 NO RMS Displacement 0.035068 0.001200 NO Predicted change in Energy=-5.832109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528279 -1.108945 2.138793 2 6 0 0.743543 -0.546308 2.675190 3 6 0 0.745203 0.973949 2.764126 4 6 0 -0.557430 1.593531 2.386865 5 6 0 -1.749277 0.900126 2.585467 6 6 0 -1.737181 -0.490258 2.450125 7 1 0 1.568269 1.391611 2.124674 8 1 0 1.613490 -0.895406 2.058078 9 1 0 0.888939 -0.975118 3.706460 10 1 0 -0.510402 -2.172740 1.850593 11 1 0 -0.568511 2.693532 2.313998 12 1 0 -2.703297 1.440448 2.682780 13 1 0 -2.681156 -1.055694 2.430081 14 1 0 0.976111 1.281907 3.821847 15 6 0 -1.603695 -0.698788 -0.426722 16 6 0 -0.306848 -0.265328 0.162675 17 6 0 -0.356122 1.137496 0.281445 18 6 0 -1.688178 1.570003 -0.225902 19 8 0 -2.412826 0.434826 -0.639884 20 1 0 0.594699 -0.868734 0.030361 21 1 0 0.496924 1.819674 0.241187 22 8 0 -2.249400 2.645678 -0.358797 23 8 0 -2.083183 -1.772735 -0.753316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490576 0.000000 3 C 2.520168 1.522857 0.000000 4 C 2.713994 2.520828 1.490993 0.000000 5 C 2.393057 2.883466 2.501959 1.393109 0.000000 6 C 1.393249 2.491543 2.899090 2.395410 1.397009 7 H 3.263203 2.176872 1.122844 2.151305 3.385262 8 H 2.153901 1.122276 2.178742 3.319006 3.848413 9 H 2.117545 1.126292 2.169681 3.229748 3.425398 10 H 1.102288 2.213058 3.508951 3.804550 3.393724 11 H 3.806724 3.514044 2.210300 1.102467 2.164303 12 H 3.395001 3.978438 3.480860 2.171577 1.100714 13 H 2.173146 3.471040 3.996370 3.395656 2.172045 14 H 3.288166 2.170548 1.125580 2.123212 3.016974 15 C 2.811870 3.892896 4.300800 3.776992 3.413356 16 C 2.160038 2.737701 3.067600 2.909497 3.051034 17 C 2.919910 3.126416 2.720913 2.163628 2.702913 18 C 3.756848 4.336863 3.900883 2.847050 2.890720 19 O 3.695375 4.681348 4.674515 3.734475 3.325612 20 H 2.400889 2.668565 3.300243 3.597674 3.892513 21 H 3.637136 3.403390 2.672474 2.401403 3.374409 22 O 4.826738 5.324618 4.638423 3.392409 3.459156 23 O 3.350020 4.609681 5.283601 4.849784 4.289889 6 7 8 9 10 6 C 0.000000 7 H 3.817506 0.000000 8 H 3.397770 2.288433 0.000000 9 H 2.951266 2.926592 1.802357 0.000000 10 H 2.166834 4.135287 2.487077 2.614708 0.000000 11 H 3.394236 2.509317 4.207980 4.185941 4.888632 12 H 2.171437 4.308149 4.947840 4.448263 4.307720 13 H 1.100550 4.913267 4.313707 3.792258 2.509138 14 H 3.519111 1.800856 2.873643 2.261653 4.246193 15 C 2.887482 4.576106 4.069788 4.834540 2.924720 16 C 2.707190 3.179773 2.770786 3.806852 2.555137 17 C 3.043038 2.676817 3.341929 4.212368 3.666564 18 C 3.377603 4.020134 4.711244 5.346274 4.439270 19 O 3.295518 4.940379 5.025908 5.637403 4.076898 20 H 3.381740 3.231586 2.269424 3.689390 2.496983 21 H 3.899541 2.208742 3.452459 4.469077 4.420890 22 O 4.241050 4.723866 5.770830 6.283761 5.578769 23 O 3.467924 5.623968 4.726419 5.418423 3.068222 11 12 13 14 15 11 H 0.000000 12 H 2.502704 0.000000 13 H 4.305049 2.508999 0.000000 14 H 2.579176 3.854951 4.558179 0.000000 15 C 4.482297 3.931216 3.074025 5.350597 0.000000 16 C 3.667630 3.873445 3.376855 4.174861 1.488989 17 C 2.568584 3.371560 3.851299 3.785517 2.330210 18 C 2.994505 3.083453 3.864523 4.854452 2.279228 19 O 4.150743 3.483640 3.423207 5.666523 1.408976 20 H 4.388370 4.821248 4.065076 4.375625 2.251831 21 H 2.489041 4.043094 4.812400 3.652388 3.346842 22 O 3.157770 3.302998 4.654505 5.453583 3.406905 23 O 5.625849 4.745086 3.317490 6.294619 1.220628 16 17 18 19 20 16 C 0.000000 17 C 1.408705 0.000000 18 C 2.329700 1.489576 0.000000 19 O 2.359971 2.360641 1.408944 0.000000 20 H 1.092883 2.234293 3.350319 3.345700 0.000000 21 H 2.235944 1.093012 2.248372 3.340769 2.698434 22 O 3.538275 2.503801 1.220535 2.234632 4.537778 23 O 2.503334 3.538773 3.407065 2.234918 2.932988 21 22 23 21 H 0.000000 22 O 2.929942 0.000000 23 O 4.533364 4.439103 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 -1.289621 1.348342 0.319400 2 6 0 -2.411244 0.776808 -0.478802 3 6 0 -2.394017 -0.744387 -0.547802 4 6 0 -1.315359 -1.365139 0.273309 5 6 0 -0.853690 -0.729428 1.423737 6 6 0 -0.832451 0.667249 1.445567 7 1 0 -2.301511 -1.075775 -1.616635 8 1 0 -2.409672 1.207840 -1.515003 9 1 0 -3.370592 1.112011 0.006817 10 1 0 -1.125638 2.434387 0.226373 11 1 0 -1.182642 -2.453425 0.157312 12 1 0 -0.367175 -1.304946 2.226017 13 1 0 -0.321250 1.203409 2.259456 14 1 0 -3.378704 -1.142308 -0.175001 15 6 0 1.457144 1.146412 -0.247274 16 6 0 0.269929 0.699260 -1.026802 17 6 0 0.283955 -0.709375 -1.028018 18 6 0 1.475297 -1.132734 -0.240423 19 8 0 2.154793 0.013689 0.216879 20 1 0 -0.162080 1.339235 -1.800231 21 1 0 -0.119456 -1.358847 -1.809121 22 8 0 1.964280 -2.207794 0.067550 23 8 0 1.930812 2.231152 0.050905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582117 0.8587166 0.6513017 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 468.6797635705 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002193 0.003037 -0.001204 Ang= 0.45 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) = -0.514254484160E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.000308775 -0.000156621 -0.000032958 2 6 0.000031004 -0.000082365 -0.000164580 3 6 -0.000252668 -0.000069103 -0.000260486 4 6 0.000208010 0.000008498 -0.000223387 5 6 -0.000046460 0.000105506 0.000029181 6 6 -0.000238662 0.000156204 -0.000000842 7 1 0.000010962 0.000209274 0.000279626 8 1 -0.000214190 0.000114179 -0.000101872 9 1 0.000278668 -0.000079933 -0.000039660 10 1 -0.000025845 -0.000038574 0.000087857 11 1 0.000074815 -0.000040991 -0.000280343 12 1 0.000007381 0.000006336 0.000037542 13 1 -0.000017045 -0.000001213 0.000033845 14 1 -0.000090596 -0.000078047 0.000159476 15 6 -0.000039359 0.000036961 -0.000060600 16 6 0.000083954 -0.000175008 0.000167634 17 6 -0.000197508 0.000163536 0.000147456 18 6 0.000013461 0.000002731 0.000039067 19 8 0.000009973 -0.000020921 0.000064835 20 1 0.000005686 0.000008758 -0.000011636 21 1 0.000039512 -0.000083519 0.000217209 22 8 0.000028646 0.000013323 -0.000068605 23 8 0.000021485 0.000000988 -0.000018761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308775 RMS 0.000127702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313413 RMS 0.000061414 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 19 20 26 27 30 31 32 33 34 35 36 37 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03326 0.00107 0.00583 0.00860 0.01191 Eigenvalues --- 0.01246 0.01461 0.01703 0.01994 0.02073 Eigenvalues --- 0.02449 0.02578 0.02710 0.03106 0.03536 Eigenvalues --- 0.03841 0.04065 0.04548 0.04854 0.05787 Eigenvalues --- 0.06087 0.06953 0.07469 0.07663 0.08099 Eigenvalues --- 0.08346 0.09294 0.10460 0.11086 0.11303 Eigenvalues --- 0.11822 0.12506 0.13549 0.16616 0.16803 Eigenvalues --- 0.17576 0.18757 0.18995 0.26177 0.29087 Eigenvalues --- 0.29799 0.30339 0.31149 0.32945 0.34026 Eigenvalues --- 0.34199 0.35265 0.36070 0.36730 0.36826 Eigenvalues --- 0.38327 0.38509 0.41558 0.43077 0.48090 Eigenvalues --- 0.49385 0.51759 0.68916 0.76643 0.81326 Eigenvalues --- 1.18536 1.19971 1.32004 Eigenvectors required to have negative eigenvalues: R13 D7 D66 D23 D57 1 0.31901 -0.23360 0.22363 -0.22329 -0.21994 D64 D59 D38 D1 D65 1 -0.21233 -0.20821 0.19991 0.18610 0.18207 RFO step: Lambda0=7.048199427D-07 Lambda=-1.60449431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02872730 RMS(Int)= 0.00060203 Iteration 2 RMS(Cart)= 0.00072710 RMS(Int)= 0.00019174 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00019174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81678 -0.00006 0.00000 -0.00109 -0.00111 2.81567 R2 2.63286 0.00031 0.00000 -0.00051 -0.00042 2.63244 R3 2.08302 0.00001 0.00000 0.00030 0.00030 2.08333 R4 2.87778 0.00006 0.00000 0.00068 0.00050 2.87829 R5 2.12079 -0.00015 0.00000 -0.00149 -0.00149 2.11931 R6 2.12838 0.00003 0.00000 0.00084 0.00084 2.12923 R7 2.81757 -0.00004 0.00000 -0.00223 -0.00260 2.81497 R8 2.12187 -0.00007 0.00000 -0.00150 -0.00150 2.12037 R9 2.12704 0.00011 0.00000 0.00337 0.00337 2.13041 R10 5.05024 -0.00016 0.00000 -0.01388 -0.01424 5.03601 R11 2.63259 0.00001 0.00000 -0.00033 -0.00024 2.63235 R12 2.08336 -0.00001 0.00000 -0.00027 -0.00019 2.08317 R13 4.08866 -0.00018 0.00000 -0.00367 -0.00363 4.08504 R14 4.53799 -0.00009 0.00000 -0.00971 -0.00953 4.52846 R15 2.63996 0.00004 0.00000 0.00142 0.00160 2.64157 R16 2.08005 0.00000 0.00000 -0.00032 -0.00032 2.07973 R17 2.07974 0.00001 0.00000 0.00012 0.00012 2.07986 R18 4.70361 -0.00010 0.00000 -0.01360 -0.01337 4.69024 R19 2.81378 0.00002 0.00000 0.00070 0.00071 2.81449 R20 2.66258 -0.00001 0.00000 -0.00017 -0.00016 2.66242 R21 2.30665 0.00000 0.00000 -0.00013 -0.00013 2.30652 R22 2.66207 0.00012 0.00000 -0.00085 -0.00086 2.66121 R23 2.06525 0.00000 0.00000 -0.00034 -0.00034 2.06491 R24 2.81489 -0.00005 0.00000 -0.00085 -0.00086 2.81403 R25 2.06549 0.00001 0.00000 -0.00021 -0.00010 2.06540 R26 2.66252 0.00000 0.00000 -0.00015 -0.00014 2.66237 R27 2.30648 0.00001 0.00000 0.00004 0.00004 2.30651 A1 2.08554 -0.00003 0.00000 0.00835 0.00808 2.09363 A2 2.03145 0.00001 0.00000 -0.00186 -0.00176 2.02969 A3 2.09561 0.00003 0.00000 -0.00173 -0.00162 2.09399 A4 1.98096 0.00000 0.00000 0.00255 0.00173 1.98269 A5 1.92422 -0.00001 0.00000 -0.00278 -0.00259 1.92162 A6 1.87123 0.00002 0.00000 0.00296 0.00331 1.87455 A7 1.91963 -0.00001 0.00000 -0.00131 -0.00100 1.91863 A8 1.90336 0.00001 0.00000 -0.00047 -0.00033 1.90302 A9 1.85979 -0.00002 0.00000 -0.00105 -0.00117 1.85862 A10 1.98134 0.00004 0.00000 0.00162 0.00113 1.98248 A11 1.91651 0.00000 0.00000 0.00306 0.00370 1.92022 A12 1.90523 0.00001 0.00000 -0.00146 -0.00148 1.90375 A13 1.83453 -0.00007 0.00000 -0.03885 -0.03904 1.79548 A14 1.91957 -0.00004 0.00000 0.00056 0.00010 1.91967 A15 1.87896 0.00000 0.00000 -0.00295 -0.00236 1.87660 A16 1.85773 -0.00002 0.00000 -0.00117 -0.00143 1.85630 A17 0.94315 -0.00001 0.00000 0.02507 0.02563 0.96879 A18 2.53152 0.00005 0.00000 0.04271 0.04285 2.57437 A19 2.09965 0.00001 0.00000 -0.00505 -0.00526 2.09438 A20 2.02653 0.00004 0.00000 0.00207 0.00209 2.02863 A21 1.64822 -0.00005 0.00000 0.00784 0.00772 1.65594 A22 2.09145 -0.00004 0.00000 0.00341 0.00362 2.09507 A23 1.68446 0.00001 0.00000 0.00145 0.00166 1.68611 A24 2.15302 0.00002 0.00000 0.00399 0.00408 2.15709 A25 1.71825 0.00001 0.00000 -0.01062 -0.01073 1.70752 A26 2.06481 -0.00001 0.00000 -0.00124 -0.00143 2.06337 A27 2.10573 0.00001 0.00000 0.00137 0.00148 2.10721 A28 2.09974 0.00000 0.00000 0.00012 0.00022 2.09997 A29 2.06135 -0.00003 0.00000 0.00251 0.00231 2.06366 A30 2.10833 0.00002 0.00000 -0.00154 -0.00146 2.10687 A31 2.10096 0.00000 0.00000 -0.00090 -0.00078 2.10018 A32 1.90269 0.00001 0.00000 0.00007 0.00007 1.90276 A33 2.35205 -0.00002 0.00000 -0.00027 -0.00027 2.35178 A34 2.02842 0.00001 0.00000 0.00020 0.00020 2.02862 A35 1.86795 -0.00006 0.00000 -0.00056 -0.00057 1.86738 A36 2.10578 0.00003 0.00000 -0.00206 -0.00205 2.10372 A37 2.20047 0.00001 0.00000 0.00329 0.00330 2.20377 A38 1.87045 -0.00006 0.00000 0.00768 0.00764 1.87810 A39 1.75894 0.00002 0.00000 -0.01291 -0.01287 1.74607 A40 1.86681 0.00004 0.00000 0.00071 0.00072 1.86753 A41 2.20324 0.00001 0.00000 -0.00169 -0.00179 2.20144 A42 2.09920 -0.00005 0.00000 0.00514 0.00520 2.10440 A43 1.90294 -0.00002 0.00000 -0.00003 -0.00005 1.90289 A44 2.35205 0.00001 0.00000 -0.00040 -0.00039 2.35166 A45 2.02816 0.00002 0.00000 0.00043 0.00044 2.02860 A46 1.88433 0.00003 0.00000 -0.00019 -0.00019 1.88414 A47 0.88239 0.00003 0.00000 0.00276 0.00274 0.88512 A48 1.41033 -0.00007 0.00000 0.01292 0.01284 1.42317 A49 1.42465 -0.00003 0.00000 -0.00480 -0.00500 1.41965 D1 -0.61552 0.00006 0.00000 0.05642 0.05657 -0.55894 D2 -2.77791 0.00008 0.00000 0.05840 0.05862 -2.71928 D3 1.48744 0.00009 0.00000 0.05944 0.05951 1.54696 D4 2.92024 0.00006 0.00000 0.04424 0.04425 2.96449 D5 0.75785 0.00007 0.00000 0.04622 0.04630 0.80415 D6 -1.25999 0.00009 0.00000 0.04726 0.04719 -1.21280 D7 0.59672 0.00002 0.00000 -0.01150 -0.01167 0.58505 D8 -2.71372 0.00000 0.00000 -0.01113 -0.01128 -2.72500 D9 -2.95367 0.00003 0.00000 0.00121 0.00119 -2.95247 D10 0.01908 0.00000 0.00000 0.00159 0.00158 0.02067 D11 0.06979 -0.00009 0.00000 -0.06981 -0.06999 -0.00020 D12 -2.08689 -0.00006 0.00000 -0.07405 -0.07378 -2.16067 D13 2.16587 -0.00005 0.00000 -0.07353 -0.07329 2.09257 D14 -1.09759 -0.00008 0.00000 -0.05690 -0.05678 -1.15437 D15 2.23468 -0.00010 0.00000 -0.07260 -0.07291 2.16177 D16 0.07799 -0.00008 0.00000 -0.07683 -0.07669 0.00130 D17 -1.95243 -0.00006 0.00000 -0.07632 -0.07621 -2.02864 D18 1.06730 -0.00010 0.00000 -0.05969 -0.05970 1.00760 D19 -2.01492 -0.00012 0.00000 -0.07487 -0.07507 -2.09000 D20 2.11158 -0.00010 0.00000 -0.07911 -0.07886 2.03272 D21 0.08115 -0.00009 0.00000 -0.07859 -0.07837 0.00278 D22 3.10088 -0.00012 0.00000 -0.06197 -0.06186 3.03902 D23 0.51009 0.00010 0.00000 0.04876 0.04879 0.55889 D24 -3.01307 0.00012 0.00000 0.05078 0.05091 -2.96216 D25 -1.23873 0.00011 0.00000 0.04322 0.04317 -1.19556 D26 2.66511 0.00010 0.00000 0.05436 0.05455 2.71965 D27 -0.85805 0.00012 0.00000 0.05639 0.05666 -0.80139 D28 0.91628 0.00011 0.00000 0.04883 0.04893 0.96521 D29 -1.60082 0.00006 0.00000 0.05163 0.05159 -1.54923 D30 1.15921 0.00008 0.00000 0.05365 0.05370 1.21291 D31 2.93355 0.00007 0.00000 0.04610 0.04597 2.97952 D32 2.42926 0.00006 0.00000 0.01821 0.01796 2.44721 D33 0.91637 0.00005 0.00000 0.03530 0.03514 0.95151 D34 -2.04308 0.00010 0.00000 0.05098 0.05031 -1.99276 D35 2.72722 0.00010 0.00000 0.06806 0.06750 2.79472 D36 -0.91412 -0.00002 0.00000 0.03339 0.03371 -0.88041 D37 -2.42701 -0.00002 0.00000 0.05047 0.05090 -2.37611 D38 -0.57995 0.00000 0.00000 -0.00364 -0.00344 -0.58339 D39 2.73304 -0.00001 0.00000 -0.00533 -0.00522 2.72782 D40 2.95733 -0.00004 0.00000 -0.00536 -0.00520 2.95213 D41 -0.01286 -0.00005 0.00000 -0.00704 -0.00698 -0.01985 D42 1.14837 -0.00005 0.00000 0.00541 0.00553 1.15390 D43 -1.82183 -0.00005 0.00000 0.00373 0.00375 -1.81808 D44 1.21324 -0.00001 0.00000 -0.00742 -0.00754 1.20570 D45 -1.75695 -0.00002 0.00000 -0.00911 -0.00932 -1.76627 D46 1.08369 -0.00004 0.00000 0.01927 0.01928 1.10297 D47 3.03309 -0.00001 0.00000 0.01729 0.01726 3.05034 D48 -1.03185 -0.00005 0.00000 0.02277 0.02296 -1.00889 D49 0.91754 -0.00002 0.00000 0.02079 0.02094 0.93848 D50 3.13002 -0.00001 0.00000 0.02127 0.02121 -3.13195 D51 -1.20377 0.00002 0.00000 0.01930 0.01919 -1.18458 D52 0.01285 -0.00005 0.00000 -0.01411 -0.01422 -0.00138 D53 -2.96064 -0.00003 0.00000 -0.01442 -0.01454 -2.97519 D54 2.98365 -0.00004 0.00000 -0.01231 -0.01232 2.97133 D55 0.01016 -0.00002 0.00000 -0.01261 -0.01264 -0.00248 D56 -0.01028 -0.00003 0.00000 0.00266 0.00266 -0.00762 D57 -2.69486 0.00001 0.00000 0.00033 0.00034 -2.69453 D58 3.12274 -0.00003 0.00000 0.00281 0.00281 3.12555 D59 0.43816 0.00001 0.00000 0.00048 0.00049 0.43865 D60 0.00936 0.00002 0.00000 0.00200 0.00200 0.01136 D61 -3.12545 0.00002 0.00000 0.00188 0.00188 -3.12357 D62 1.88124 0.00003 0.00000 -0.01700 -0.01697 1.86427 D63 0.00692 0.00002 0.00000 -0.00595 -0.00595 0.00098 D64 -2.63340 0.00004 0.00000 -0.01607 -0.01608 -2.64948 D65 -1.74929 0.00000 0.00000 -0.01640 -0.01638 -1.76568 D66 2.65958 -0.00001 0.00000 -0.00535 -0.00536 2.65422 D67 0.01925 0.00000 0.00000 -0.01548 -0.01549 0.00376 D68 -1.95363 0.00004 0.00000 0.00398 0.00400 -1.94963 D69 1.19762 0.00006 0.00000 0.00424 0.00425 1.20187 D70 -0.00143 -0.00001 0.00000 0.00740 0.00740 0.00597 D71 -3.13336 0.00002 0.00000 0.00765 0.00765 -3.12571 D72 2.67474 -0.00001 0.00000 0.01455 0.01454 2.68928 D73 -0.45720 0.00002 0.00000 0.01481 0.01480 -0.44240 D74 -1.38850 0.00008 0.00000 -0.01271 -0.01281 -1.40131 D75 -2.28200 0.00004 0.00000 -0.01518 -0.01512 -2.29712 D76 2.31432 0.00007 0.00000 -0.02258 -0.02269 2.29163 D77 1.42082 0.00004 0.00000 -0.02505 -0.02499 1.39583 D78 -0.00503 -0.00001 0.00000 -0.00572 -0.00572 -0.01075 D79 3.12892 -0.00003 0.00000 -0.00593 -0.00592 3.12300 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.120472 0.001800 NO RMS Displacement 0.028810 0.001200 NO Predicted change in Energy=-9.002412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521800 -1.111841 2.151640 2 6 0 0.756095 -0.534749 2.655636 3 6 0 0.731565 0.982854 2.782848 4 6 0 -0.565246 1.594045 2.378272 5 6 0 -1.755192 0.897231 2.575429 6 6 0 -1.732572 -0.495636 2.459607 7 1 0 1.569656 1.431878 2.187048 8 1 0 1.607413 -0.849427 1.996869 9 1 0 0.952691 -0.985373 3.669454 10 1 0 -0.501071 -2.179585 1.877984 11 1 0 -0.577980 2.692318 2.284223 12 1 0 -2.713327 1.432385 2.657814 13 1 0 -2.672566 -1.068094 2.452248 14 1 0 0.919276 1.265577 3.857922 15 6 0 -1.623618 -0.694137 -0.424090 16 6 0 -0.317394 -0.281655 0.160578 17 6 0 -0.344780 1.121219 0.280459 18 6 0 -1.668197 1.575974 -0.228698 19 8 0 -2.414293 0.452514 -0.636233 20 1 0 0.572151 -0.901541 0.024734 21 1 0 0.521042 1.787589 0.251054 22 8 0 -2.208530 2.661598 -0.367324 23 8 0 -2.121931 -1.760417 -0.747350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489989 0.000000 3 C 2.521329 1.523123 0.000000 4 C 2.715708 2.520841 1.489616 0.000000 5 C 2.395250 2.891983 2.496861 1.392980 0.000000 6 C 1.393025 2.496682 2.891780 2.395001 1.397857 7 H 3.293319 2.179238 1.122050 2.149575 3.389883 8 H 2.150899 1.121489 2.177642 3.291879 3.833100 9 H 2.119877 1.126738 2.169997 3.259553 3.474725 10 H 1.102449 2.211492 3.512719 3.807189 3.395003 11 H 3.806883 3.511647 2.210385 1.102366 2.166326 12 H 3.395893 3.988297 3.476348 2.172217 1.100545 13 H 2.172112 3.475851 3.987956 3.396064 2.172383 14 H 3.261935 2.171012 1.127364 2.121571 2.988854 15 C 2.832466 3.895274 4.317829 3.769504 3.398070 16 C 2.166869 2.727957 3.094446 2.915106 3.047711 17 C 2.918769 3.097680 2.727566 2.161709 2.703021 18 C 3.768898 4.318765 3.896160 2.830745 2.886415 19 O 3.714966 4.675730 4.676302 3.716088 3.308620 20 H 2.400976 2.662709 3.344182 3.613968 3.893347 21 H 3.620283 3.351197 2.664939 2.396359 3.372937 22 O 4.840360 5.305085 4.624492 3.373181 3.460969 23 O 3.374198 4.622295 5.303798 4.842024 4.270650 6 7 8 9 10 6 C 0.000000 7 H 3.833315 0.000000 8 H 3.390397 2.289529 0.000000 9 H 2.985667 2.901944 1.801301 0.000000 10 H 2.165771 4.174457 2.495828 2.597870 0.000000 11 H 3.395127 2.492086 4.171627 4.217491 4.889415 12 H 2.172195 4.308777 4.930751 4.506512 4.306801 13 H 1.100614 4.931190 4.309687 3.825038 2.506109 14 H 3.476989 1.800686 2.900050 2.259073 4.219796 15 C 2.892574 4.640580 4.040386 4.845543 2.960779 16 C 2.708145 3.256337 2.720149 3.797439 2.566196 17 C 3.047764 2.719680 3.261988 4.196004 3.670398 18 C 3.394510 4.042312 4.643850 5.350247 4.461448 19 O 3.308770 4.980153 4.980200 5.651817 4.112135 20 H 3.377145 3.333986 2.227959 3.665491 2.493941 21 H 3.894817 2.230290 3.343938 4.422793 4.407957 22 O 4.264528 4.723528 5.698958 6.292003 5.603024 23 O 3.469271 5.694669 4.718967 5.437108 3.113722 11 12 13 14 15 11 H 0.000000 12 H 2.507331 0.000000 13 H 4.307693 2.509246 0.000000 14 H 2.598826 3.829346 4.508134 0.000000 15 C 4.460538 3.899705 3.084389 5.351861 0.000000 16 C 3.663643 3.861944 3.378916 4.194476 1.489363 17 C 2.556913 3.370260 3.863722 3.796962 2.329664 18 C 2.957967 3.073250 3.897092 4.846837 2.278941 19 O 4.113129 3.449684 3.452198 5.654307 1.408893 20 H 4.398172 4.814009 4.055706 4.417038 2.250747 21 H 2.481967 4.047198 4.816567 3.666140 3.348784 22 O 3.112931 3.304126 4.698502 5.439187 3.406803 23 O 5.603665 4.705197 3.319629 6.293974 1.220559 16 17 18 19 20 16 C 0.000000 17 C 1.408252 0.000000 18 C 2.329591 1.489119 0.000000 19 O 2.360275 2.360164 1.408868 0.000000 20 H 1.092704 2.235557 3.349846 3.345024 0.000000 21 H 2.234486 1.092961 2.251158 3.344532 2.699121 22 O 3.538052 2.503189 1.220555 2.234883 4.536723 23 O 2.503483 3.538147 3.406814 2.234924 2.931187 21 22 23 21 H 0.000000 22 O 2.932038 0.000000 23 O 4.535467 4.439159 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 -1.303912 1.357625 0.302636 2 6 0 -2.401205 0.764095 -0.512063 3 6 0 -2.401543 -0.759019 -0.517195 4 6 0 -1.304522 -1.358066 0.293140 5 6 0 -0.843106 -0.703347 1.432802 6 6 0 -0.843627 0.694500 1.437944 7 1 0 -2.351398 -1.139617 -1.571533 8 1 0 -2.352252 1.149900 -1.563965 9 1 0 -3.376157 1.130348 -0.082101 10 1 0 -1.153427 2.445004 0.200882 11 1 0 -1.153767 -2.444373 0.181689 12 1 0 -0.342689 -1.261702 2.238421 13 1 0 -0.345660 1.247520 2.248838 14 1 0 -3.378141 -1.128702 -0.092294 15 6 0 1.466650 1.140045 -0.244642 16 6 0 0.276949 0.704161 -1.027470 17 6 0 0.277386 -0.704091 -1.027039 18 6 0 1.466343 -1.138896 -0.242947 19 8 0 2.153418 0.000811 0.219552 20 1 0 -0.145972 1.350176 -1.800648 21 1 0 -0.143040 -1.348943 -1.802908 22 8 0 1.948544 -2.218838 0.058652 23 8 0 1.948791 2.220321 0.055874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577478 0.8586487 0.6511982 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 468.6612622090 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003788 0.000071 0.001282 Ang= 0.46 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) = -0.514998925363E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924747 0.000220430 0.000418532 2 6 -0.000092665 0.000254245 0.000754684 3 6 0.000408603 -0.000099819 0.000877166 4 6 -0.001033550 0.000040467 0.000327931 5 6 0.000509408 0.000080701 0.000087923 6 6 0.000618222 -0.000248981 -0.000065336 7 1 0.000331830 -0.000074843 -0.000138417 8 1 0.000468494 -0.000197677 -0.000260299 9 1 0.000021513 0.000107615 -0.000301860 10 1 0.000021905 0.000120943 -0.000034564 11 1 -0.000147931 0.000051292 0.000193768 12 1 -0.000041056 0.000004939 0.000016998 13 1 -0.000021063 0.000061077 -0.000078179 14 1 -0.000237441 -0.000224581 -0.000664907 15 6 0.000141183 -0.000133500 0.000339581 16 6 -0.000316466 0.000529068 -0.000543616 17 6 0.000424672 -0.000782480 -0.000654781 18 6 -0.000094110 0.000137725 0.000000269 19 8 0.000006688 0.000056739 -0.000143715 20 1 0.000052064 0.000014386 0.000015759 21 1 -0.000042852 0.000045747 -0.000050974 22 8 -0.000040352 0.000035738 -0.000022598 23 8 -0.000012348 0.000000770 -0.000073362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033550 RMS 0.000338195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741764 RMS 0.000164414 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 20 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 42 43 44 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 --- -0.02485 0.00119 0.00487 0.01052 0.01147 Eigenvalues --- 0.01250 0.01412 0.01584 0.01924 0.02273 Eigenvalues --- 0.02463 0.02620 0.02710 0.03067 0.03207 Eigenvalues --- 0.03788 0.04047 0.04519 0.04844 0.05803 Eigenvalues --- 0.06077 0.06900 0.07265 0.07640 0.08091 Eigenvalues --- 0.08263 0.09262 0.10478 0.10838 0.11135 Eigenvalues --- 0.11339 0.12208 0.13023 0.15522 0.16606 Eigenvalues --- 0.17415 0.18840 0.18954 0.26280 0.29109 Eigenvalues --- 0.29768 0.30256 0.31092 0.32934 0.33978 Eigenvalues --- 0.34158 0.35255 0.36054 0.36731 0.36828 Eigenvalues --- 0.38297 0.38436 0.41556 0.42989 0.48054 Eigenvalues --- 0.49383 0.51699 0.68717 0.76579 0.81170 Eigenvalues --- 1.18068 1.19948 1.27343 Eigenvectors required to have negative eigenvalues: R13 D7 D23 D64 D1 1 -0.33175 0.25625 0.23065 0.23026 -0.19212 D38 D29 D73 D72 D8 1 -0.19065 0.18651 -0.18237 -0.17456 0.17269 RFO step: Lambda0=7.177069283D-06 Lambda=-1.60741917D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202972 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81567 0.00027 0.00000 0.00104 0.00104 2.81671 R2 2.63244 -0.00066 0.00000 -0.00005 -0.00005 2.63239 R3 2.08333 -0.00011 0.00000 -0.00021 -0.00021 2.08312 R4 2.87829 -0.00023 0.00000 -0.00032 -0.00032 2.87796 R5 2.11931 0.00056 0.00000 0.00205 0.00205 2.12136 R6 2.12923 -0.00031 0.00000 -0.00123 -0.00123 2.12800 R7 2.81497 0.00045 0.00000 0.00190 0.00190 2.81686 R8 2.12037 0.00029 0.00000 0.00052 0.00052 2.12088 R9 2.13041 -0.00073 0.00000 -0.00234 -0.00234 2.12807 R10 5.03601 0.00027 0.00000 0.00158 0.00158 5.03759 R11 2.63235 -0.00052 0.00000 0.00035 0.00035 2.63270 R12 2.08317 -0.00003 0.00000 0.00024 0.00024 2.08341 R13 4.08504 0.00074 0.00000 -0.00121 -0.00121 4.08383 R14 4.52846 0.00015 0.00000 0.00310 0.00310 4.53156 R15 2.64157 -0.00012 0.00000 -0.00186 -0.00186 2.63970 R16 2.07973 0.00004 0.00000 0.00021 0.00021 2.07994 R17 2.07986 -0.00001 0.00000 0.00012 0.00012 2.07997 R18 4.69024 0.00009 0.00000 0.01129 0.01129 4.70152 R19 2.81449 -0.00016 0.00000 -0.00047 -0.00047 2.81402 R20 2.66242 0.00005 0.00000 0.00025 0.00025 2.66268 R21 2.30652 0.00002 0.00000 0.00002 0.00002 2.30655 R22 2.66121 -0.00043 0.00000 0.00049 0.00049 2.66170 R23 2.06491 0.00003 0.00000 0.00042 0.00042 2.06533 R24 2.81403 0.00020 0.00000 0.00046 0.00046 2.81449 R25 2.06540 -0.00009 0.00000 -0.00002 -0.00002 2.06538 R26 2.66237 0.00000 0.00000 0.00008 0.00008 2.66245 R27 2.30651 0.00005 0.00000 0.00004 0.00004 2.30656 A1 2.09363 0.00015 0.00000 -0.00064 -0.00065 2.09298 A2 2.02969 -0.00009 0.00000 -0.00068 -0.00068 2.02901 A3 2.09399 -0.00004 0.00000 0.00005 0.00005 2.09404 A4 1.98269 -0.00022 0.00000 -0.00113 -0.00113 1.98156 A5 1.92162 0.00013 0.00000 0.00009 0.00009 1.92172 A6 1.87455 0.00003 0.00000 0.00039 0.00039 1.87494 A7 1.91863 0.00008 0.00000 0.00036 0.00036 1.91899 A8 1.90302 0.00006 0.00000 0.00145 0.00145 1.90448 A9 1.85862 -0.00008 0.00000 -0.00117 -0.00117 1.85746 A10 1.98248 0.00005 0.00000 -0.00031 -0.00031 1.98216 A11 1.92022 0.00004 0.00000 -0.00214 -0.00214 1.91807 A12 1.90375 -0.00013 0.00000 -0.00003 -0.00003 1.90372 A13 1.79548 0.00018 0.00000 -0.00138 -0.00138 1.79410 A14 1.91967 0.00002 0.00000 0.00176 0.00175 1.92143 A15 1.87660 -0.00001 0.00000 -0.00014 -0.00014 1.87645 A16 1.85630 0.00002 0.00000 0.00100 0.00100 1.85730 A17 0.96879 0.00002 0.00000 0.00079 0.00079 0.96957 A18 2.57437 -0.00004 0.00000 0.00145 0.00145 2.57582 A19 2.09438 -0.00008 0.00000 -0.00161 -0.00162 2.09277 A20 2.02863 0.00001 0.00000 0.00031 0.00030 2.02893 A21 1.65594 0.00002 0.00000 -0.00051 -0.00051 1.65543 A22 2.09507 0.00003 0.00000 -0.00112 -0.00114 2.09393 A23 1.68611 0.00018 0.00000 0.00317 0.00317 1.68928 A24 2.15709 0.00015 0.00000 0.00295 0.00295 2.16004 A25 1.70752 -0.00010 0.00000 0.00364 0.00365 1.71117 A26 2.06337 0.00004 0.00000 -0.00020 -0.00021 2.06316 A27 2.10721 -0.00002 0.00000 -0.00022 -0.00021 2.10700 A28 2.09997 -0.00002 0.00000 0.00033 0.00033 2.10030 A29 2.06366 0.00009 0.00000 -0.00029 -0.00029 2.06337 A30 2.10687 0.00002 0.00000 0.00022 0.00022 2.10710 A31 2.10018 -0.00011 0.00000 -0.00019 -0.00019 2.09999 A32 1.90276 -0.00005 0.00000 -0.00011 -0.00011 1.90265 A33 2.35178 0.00006 0.00000 0.00037 0.00037 2.35215 A34 2.02862 -0.00001 0.00000 -0.00027 -0.00027 2.02834 A35 1.86738 0.00020 0.00000 0.00024 0.00023 1.86762 A36 2.10372 -0.00005 0.00000 -0.00028 -0.00029 2.10343 A37 2.20377 -0.00012 0.00000 -0.00210 -0.00210 2.20167 A38 1.87810 0.00026 0.00000 -0.00018 -0.00019 1.87791 A39 1.74607 0.00007 0.00000 -0.00026 -0.00026 1.74581 A40 1.86753 -0.00007 0.00000 -0.00014 -0.00014 1.86738 A41 2.20144 -0.00005 0.00000 0.00064 0.00064 2.20208 A42 2.10440 0.00010 0.00000 -0.00156 -0.00156 2.10284 A43 1.90289 -0.00003 0.00000 -0.00025 -0.00025 1.90265 A44 2.35166 0.00004 0.00000 0.00033 0.00033 2.35199 A45 2.02860 -0.00002 0.00000 -0.00008 -0.00008 2.02851 A46 1.88414 -0.00006 0.00000 0.00030 0.00030 1.88444 A47 0.88512 0.00005 0.00000 -0.00059 -0.00059 0.88453 A48 1.42317 0.00036 0.00000 -0.00122 -0.00122 1.42195 A49 1.41965 0.00021 0.00000 -0.00244 -0.00244 1.41721 D1 -0.55894 0.00004 0.00000 -0.00365 -0.00365 -0.56260 D2 -2.71928 0.00000 0.00000 -0.00338 -0.00337 -2.72266 D3 1.54696 0.00000 0.00000 -0.00226 -0.00226 1.54470 D4 2.96449 0.00000 0.00000 -0.00016 -0.00016 2.96432 D5 0.80415 -0.00004 0.00000 0.00012 0.00012 0.80426 D6 -1.21280 -0.00004 0.00000 0.00123 0.00123 -1.21156 D7 0.58505 0.00001 0.00000 0.00400 0.00400 0.58905 D8 -2.72500 0.00000 0.00000 0.00222 0.00222 -2.72277 D9 -2.95247 0.00004 0.00000 0.00021 0.00021 -2.95226 D10 0.02067 0.00003 0.00000 -0.00156 -0.00156 0.01910 D11 -0.00020 -0.00003 0.00000 -0.00026 -0.00026 -0.00046 D12 -2.16067 -0.00013 0.00000 -0.00068 -0.00069 -2.16136 D13 2.09257 -0.00010 0.00000 -0.00066 -0.00067 2.09191 D14 -1.15437 -0.00006 0.00000 -0.00033 -0.00033 -1.15469 D15 2.16177 0.00004 0.00000 -0.00068 -0.00068 2.16109 D16 0.00130 -0.00005 0.00000 -0.00111 -0.00111 0.00019 D17 -2.02864 -0.00003 0.00000 -0.00109 -0.00109 -2.02973 D18 1.00760 0.00002 0.00000 -0.00075 -0.00075 1.00685 D19 -2.09000 0.00002 0.00000 -0.00104 -0.00104 -2.09104 D20 2.03272 -0.00007 0.00000 -0.00147 -0.00147 2.03125 D21 0.00278 -0.00004 0.00000 -0.00145 -0.00145 0.00133 D22 3.03902 0.00000 0.00000 -0.00111 -0.00111 3.03791 D23 0.55889 -0.00004 0.00000 0.00389 0.00389 0.56278 D24 -2.96216 -0.00014 0.00000 -0.00310 -0.00310 -2.96526 D25 -1.19556 -0.00024 0.00000 0.00081 0.00081 -1.19475 D26 2.71965 0.00007 0.00000 0.00220 0.00220 2.72185 D27 -0.80139 -0.00004 0.00000 -0.00479 -0.00479 -0.80619 D28 0.96521 -0.00014 0.00000 -0.00088 -0.00088 0.96433 D29 -1.54923 0.00010 0.00000 0.00423 0.00422 -1.54500 D30 1.21291 0.00000 0.00000 -0.00277 -0.00277 1.21015 D31 2.97952 -0.00011 0.00000 0.00114 0.00114 2.98066 D32 2.44721 -0.00008 0.00000 -0.00023 -0.00023 2.44698 D33 0.95151 -0.00005 0.00000 0.00188 0.00188 0.95339 D34 -1.99276 -0.00015 0.00000 -0.00190 -0.00190 -1.99466 D35 2.79472 -0.00013 0.00000 0.00022 0.00022 2.79494 D36 -0.88041 0.00000 0.00000 -0.00006 -0.00006 -0.88047 D37 -2.37611 0.00003 0.00000 0.00206 0.00206 -2.37406 D38 -0.58339 0.00000 0.00000 -0.00422 -0.00422 -0.58760 D39 2.72782 -0.00002 0.00000 -0.00365 -0.00365 2.72418 D40 2.95213 0.00011 0.00000 0.00273 0.00273 2.95486 D41 -0.01985 0.00010 0.00000 0.00330 0.00330 -0.01654 D42 1.15390 0.00011 0.00000 -0.00326 -0.00326 1.15064 D43 -1.81808 0.00010 0.00000 -0.00268 -0.00268 -1.82076 D44 1.20570 0.00001 0.00000 -0.00438 -0.00438 1.20132 D45 -1.76627 -0.00001 0.00000 -0.00381 -0.00381 -1.77009 D46 1.10297 0.00006 0.00000 0.00248 0.00248 1.10545 D47 3.05034 0.00009 0.00000 0.00216 0.00216 3.05250 D48 -1.00889 0.00011 0.00000 0.00369 0.00369 -1.00520 D49 0.93848 0.00014 0.00000 0.00337 0.00337 0.94185 D50 -3.13195 0.00005 0.00000 0.00330 0.00330 -3.12865 D51 -1.18458 0.00009 0.00000 0.00298 0.00298 -1.18160 D52 -0.00138 0.00008 0.00000 0.00041 0.00041 -0.00097 D53 -2.97519 0.00008 0.00000 0.00214 0.00214 -2.97305 D54 2.97133 0.00010 0.00000 -0.00021 -0.00021 2.97112 D55 -0.00248 0.00010 0.00000 0.00152 0.00152 -0.00096 D56 -0.00762 0.00011 0.00000 0.00171 0.00171 -0.00592 D57 -2.69453 0.00007 0.00000 0.00646 0.00646 -2.68807 D58 3.12555 -0.00002 0.00000 -0.00027 -0.00027 3.12528 D59 0.43865 -0.00006 0.00000 0.00448 0.00448 0.44313 D60 0.01136 -0.00007 0.00000 -0.00265 -0.00266 0.00870 D61 -3.12357 0.00004 0.00000 -0.00109 -0.00109 -3.12466 D62 1.86427 0.00005 0.00000 -0.00054 -0.00054 1.86373 D63 0.00098 -0.00011 0.00000 -0.00011 -0.00011 0.00086 D64 -2.64948 -0.00010 0.00000 0.00258 0.00259 -2.64690 D65 -1.76568 0.00012 0.00000 -0.00498 -0.00497 -1.77065 D66 2.65422 -0.00003 0.00000 -0.00455 -0.00455 2.64967 D67 0.00376 -0.00003 0.00000 -0.00185 -0.00185 0.00191 D68 -1.94963 -0.00022 0.00000 -0.00117 -0.00116 -1.95079 D69 1.20187 -0.00018 0.00000 -0.00130 -0.00130 1.20058 D70 0.00597 0.00007 0.00000 -0.00152 -0.00152 0.00446 D71 -3.12571 0.00011 0.00000 -0.00165 -0.00165 -3.12736 D72 2.68928 0.00002 0.00000 -0.00332 -0.00332 2.68596 D73 -0.44240 0.00006 0.00000 -0.00345 -0.00345 -0.44586 D74 -1.40131 -0.00013 0.00000 -0.00159 -0.00159 -1.40291 D75 -2.29712 -0.00014 0.00000 -0.00126 -0.00126 -2.29837 D76 2.29163 -0.00008 0.00000 0.00097 0.00097 2.29260 D77 1.39583 -0.00009 0.00000 0.00131 0.00131 1.39713 D78 -0.01075 0.00000 0.00000 0.00259 0.00258 -0.00817 D79 3.12300 -0.00003 0.00000 0.00269 0.00269 3.12569 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.010375 0.001800 NO RMS Displacement 0.002030 0.001200 NO Predicted change in Energy=-4.447755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521733 -1.110196 2.150250 2 6 0 0.756553 -0.533737 2.655610 3 6 0 0.730943 0.983647 2.783184 4 6 0 -0.566896 1.594112 2.377117 5 6 0 -1.755822 0.896291 2.578136 6 6 0 -1.732308 -0.495540 2.461941 7 1 0 1.570507 1.431242 2.187869 8 1 0 1.609010 -0.848357 1.996440 9 1 0 0.953341 -0.985710 3.668068 10 1 0 -0.500509 -2.177664 1.875997 11 1 0 -0.581686 2.692738 2.286079 12 1 0 -2.714119 1.430949 2.663304 13 1 0 -2.672041 -1.068556 2.455564 14 1 0 0.916786 1.265848 3.857421 15 6 0 -1.624367 -0.694381 -0.424065 16 6 0 -0.318467 -0.283299 0.161684 17 6 0 -0.343752 1.119963 0.280546 18 6 0 -1.666068 1.576351 -0.230718 19 8 0 -2.412293 0.453598 -0.640106 20 1 0 0.571367 -0.902630 0.023424 21 1 0 0.522519 1.785658 0.249470 22 8 0 -2.205501 2.662401 -0.369699 23 8 0 -2.124073 -1.760003 -0.747392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490540 0.000000 3 C 2.520711 1.522953 0.000000 4 C 2.714183 2.521273 1.490619 0.000000 5 C 2.394171 2.891887 2.496733 1.393164 0.000000 6 C 1.392999 2.496677 2.891159 2.394165 1.396871 7 H 3.292080 2.177715 1.122323 2.151938 3.391599 8 H 2.152273 1.122574 2.178579 3.293195 3.834613 9 H 2.120168 1.126089 2.170449 3.260852 3.474111 10 H 1.102340 2.211448 3.511887 3.805499 3.393820 11 H 3.805832 3.512489 2.211583 1.102491 2.165898 12 H 3.395173 3.988184 3.476047 2.172346 1.100657 13 H 2.172274 3.475818 3.987377 3.395230 2.171430 14 H 3.260269 2.169914 1.126126 2.121407 2.985962 15 C 2.831219 3.896022 4.318531 3.768562 3.400107 16 C 2.163208 2.727280 3.094943 2.914538 3.049042 17 C 2.915662 3.096179 2.727041 2.161070 2.706084 18 C 3.767765 4.318850 3.896225 2.830071 2.891401 19 O 3.715610 4.677410 4.677585 3.716167 3.314214 20 H 2.400279 2.664354 3.346608 3.615140 3.895956 21 H 3.617928 3.350206 2.665778 2.397999 3.377054 22 O 4.839184 5.304862 4.624023 3.372130 3.465701 23 O 3.374325 4.624085 5.305063 4.841223 4.272077 6 7 8 9 10 6 C 0.000000 7 H 3.833561 0.000000 8 H 3.391987 2.287946 0.000000 9 H 2.984580 2.900610 1.800863 0.000000 10 H 2.165687 4.172598 2.496324 2.597297 0.000000 11 H 3.394109 2.496589 4.174014 4.218671 4.888310 12 H 2.171603 4.310923 4.932482 4.505558 4.306044 13 H 1.100675 4.931517 4.311227 3.823666 2.506306 14 H 3.473838 1.800586 2.900394 2.259802 4.218121 15 C 2.894861 4.641949 4.041940 4.845101 2.958626 16 C 2.708353 3.257805 2.720439 3.795472 2.561372 17 C 3.049004 2.720140 3.260653 4.194236 3.666658 18 C 3.398167 4.043024 4.643876 5.350327 4.459754 19 O 3.314505 4.981559 4.981701 5.653271 4.112084 20 H 3.379202 3.336175 2.229897 3.665547 2.491316 21 H 3.896555 2.231878 3.342216 4.421867 4.404555 22 O 4.267867 4.723891 5.698643 6.292103 5.601462 23 O 3.471623 5.696465 4.721823 5.437489 3.113289 11 12 13 14 15 11 H 0.000000 12 H 2.506328 0.000000 13 H 4.306465 2.508476 0.000000 14 H 2.598181 3.825786 4.504922 0.000000 15 C 4.461462 3.903387 3.087052 5.350801 0.000000 16 C 3.665942 3.864698 3.379027 4.193349 1.489115 17 C 2.559766 3.375336 3.865392 3.795296 2.329870 18 C 2.959134 3.081383 3.901747 4.845661 2.279330 19 O 4.114297 3.458155 3.459422 5.654226 1.409027 20 H 4.401797 4.817569 4.057404 4.418274 2.250524 21 H 2.487939 4.053177 4.818569 3.666464 3.348636 22 O 3.113014 3.312744 4.703170 5.437607 3.407148 23 O 5.604267 4.707778 3.322243 6.293401 1.220572 16 17 18 19 20 16 C 0.000000 17 C 1.408514 0.000000 18 C 2.329873 1.489363 0.000000 19 O 2.360083 2.360192 1.408909 0.000000 20 H 1.092928 2.234824 3.349038 3.343928 0.000000 21 H 2.235072 1.092951 2.250402 3.343480 2.698218 22 O 3.538419 2.503606 1.220576 2.234881 4.535966 23 O 2.503455 3.538418 3.407048 2.234862 2.931661 21 22 23 21 H 0.000000 22 O 2.931577 0.000000 23 O 4.535405 4.439249 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 -1.302769 1.356873 0.299821 2 6 0 -2.400904 0.763548 -0.514904 3 6 0 -2.401408 -0.759402 -0.517712 4 6 0 -1.303524 -1.357305 0.294143 5 6 0 -0.846744 -0.701121 1.435054 6 6 0 -0.846975 0.695747 1.438069 7 1 0 -2.351754 -1.139445 -1.572563 8 1 0 -2.351201 1.148497 -1.568240 9 1 0 -3.375189 1.131901 -0.086930 10 1 0 -1.151630 2.443910 0.196573 11 1 0 -1.154321 -2.444390 0.187047 12 1 0 -0.349452 -1.258729 2.243275 13 1 0 -0.350551 1.249740 2.249327 14 1 0 -3.376789 -1.127894 -0.092265 15 6 0 1.467383 1.139764 -0.243244 16 6 0 0.277449 0.704914 -1.025822 17 6 0 0.277149 -0.703600 -1.026602 18 6 0 1.466503 -1.139566 -0.243294 19 8 0 2.155160 -0.000250 0.217939 20 1 0 -0.142721 1.350096 -1.801508 21 1 0 -0.141694 -1.348120 -1.803586 22 8 0 1.947923 -2.219792 0.058625 23 8 0 1.950460 2.219457 0.057913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576437 0.8581457 0.6510363 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 468.6242368509 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 0.000286 0.000150 Ang= 0.04 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) = -0.515038517922E-01 A.U. after 13 cycles NFock= 12 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 0.000194377 -0.000074130 -0.000136286 2 6 -0.000054151 -0.000066389 -0.000018029 3 6 0.000098769 -0.000047016 0.000046257 4 6 0.000124039 0.000079192 0.000048523 5 6 -0.000013607 0.000315639 0.000009616 6 6 -0.000164455 -0.000274482 -0.000128771 7 1 0.000039351 0.000099675 -0.000055421 8 1 -0.000088544 0.000027257 0.000042496 9 1 0.000030976 0.000057708 0.000042040 10 1 -0.000011380 -0.000017700 0.000000664 11 1 -0.000007906 -0.000080940 -0.000000866 12 1 0.000007473 -0.000001245 0.000049210 13 1 0.000016011 -0.000013028 0.000005161 14 1 -0.000092442 0.000014186 -0.000015551 15 6 -0.000001583 0.000030769 -0.000028513 16 6 -0.000005992 -0.000078448 0.000119249 17 6 -0.000089915 0.000109233 0.000078415 18 6 0.000028213 -0.000034733 -0.000029633 19 8 -0.000041669 -0.000004770 0.000023414 20 1 -0.000018925 0.000002062 -0.000012258 21 1 0.000033578 -0.000034077 -0.000036837 22 8 0.000016334 -0.000025333 -0.000017952 23 8 0.000001447 0.000016570 0.000015071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315639 RMS 0.000079482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340599 RMS 0.000046400 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 20 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 42 43 44 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02602 0.00098 0.00427 0.00806 0.01176 Eigenvalues --- 0.01289 0.01438 0.01498 0.01859 0.02233 Eigenvalues --- 0.02481 0.02637 0.02732 0.03026 0.03168 Eigenvalues --- 0.03736 0.04089 0.04524 0.04830 0.05777 Eigenvalues --- 0.06091 0.06883 0.07269 0.07621 0.08075 Eigenvalues --- 0.08252 0.09238 0.10410 0.10633 0.11113 Eigenvalues --- 0.11323 0.12180 0.12978 0.15319 0.16590 Eigenvalues --- 0.17401 0.18850 0.18919 0.26393 0.29108 Eigenvalues --- 0.29824 0.30254 0.31064 0.32922 0.33990 Eigenvalues --- 0.34164 0.35260 0.36070 0.36731 0.36837 Eigenvalues --- 0.38298 0.38431 0.41558 0.42988 0.48096 Eigenvalues --- 0.49389 0.51692 0.68653 0.76616 0.81172 Eigenvalues --- 1.17900 1.19941 1.26414 Eigenvectors required to have negative eigenvalues: R13 D7 D1 D23 D64 1 0.31367 -0.26878 0.21725 -0.21177 -0.20816 D3 D29 D59 D8 D2 1 0.20067 -0.19103 -0.18989 -0.18816 0.18770 RFO step: Lambda0=2.631972818D-08 Lambda=-1.61206061D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163117 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81671 0.00000 0.00000 -0.00007 -0.00007 2.81665 R2 2.63239 0.00012 0.00000 0.00020 0.00020 2.63259 R3 2.08312 0.00002 0.00000 0.00002 0.00002 2.08314 R4 2.87796 0.00003 0.00000 0.00017 0.00017 2.87814 R5 2.12136 -0.00010 0.00000 -0.00037 -0.00037 2.12099 R6 2.12800 0.00002 0.00000 0.00002 0.00002 2.12802 R7 2.81686 -0.00005 0.00000 -0.00020 -0.00020 2.81666 R8 2.12088 0.00010 0.00000 0.00029 0.00029 2.12117 R9 2.12807 -0.00003 0.00000 -0.00004 -0.00004 2.12803 R10 5.03759 -0.00003 0.00000 -0.00145 -0.00145 5.03614 R11 2.63270 0.00003 0.00000 -0.00018 -0.00018 2.63252 R12 2.08341 -0.00007 0.00000 -0.00029 -0.00029 2.08311 R13 4.08383 -0.00011 0.00000 0.00209 0.00209 4.08592 R14 4.53156 -0.00001 0.00000 0.00271 0.00271 4.53428 R15 2.63970 0.00034 0.00000 0.00113 0.00114 2.64084 R16 2.07994 0.00000 0.00000 -0.00010 -0.00010 2.07984 R17 2.07997 -0.00001 0.00000 -0.00009 -0.00009 2.07988 R18 4.70152 0.00002 0.00000 0.00574 0.00574 4.70726 R19 2.81402 0.00001 0.00000 0.00028 0.00028 2.81430 R20 2.66268 -0.00001 0.00000 -0.00015 -0.00015 2.66253 R21 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30654 R22 2.66170 0.00005 0.00000 -0.00011 -0.00011 2.66160 R23 2.06533 -0.00002 0.00000 -0.00003 -0.00003 2.06530 R24 2.81449 -0.00002 0.00000 -0.00020 -0.00020 2.81428 R25 2.06538 0.00006 0.00000 -0.00008 -0.00008 2.06529 R26 2.66245 -0.00001 0.00000 0.00008 0.00008 2.66254 R27 2.30656 -0.00003 0.00000 -0.00002 -0.00002 2.30653 A1 2.09298 -0.00004 0.00000 -0.00007 -0.00007 2.09291 A2 2.02901 0.00004 0.00000 0.00017 0.00017 2.02919 A3 2.09404 0.00000 0.00000 -0.00017 -0.00017 2.09386 A4 1.98156 0.00008 0.00000 0.00073 0.00073 1.98229 A5 1.92172 -0.00007 0.00000 -0.00077 -0.00076 1.92095 A6 1.87494 0.00005 0.00000 0.00068 0.00068 1.87562 A7 1.91899 -0.00002 0.00000 -0.00015 -0.00015 1.91884 A8 1.90448 -0.00007 0.00000 -0.00102 -0.00102 1.90346 A9 1.85746 0.00003 0.00000 0.00053 0.00053 1.85798 A10 1.98216 0.00000 0.00000 -0.00038 -0.00038 1.98178 A11 1.91807 -0.00001 0.00000 0.00070 0.00070 1.91877 A12 1.90372 0.00003 0.00000 -0.00060 -0.00060 1.90312 A13 1.79410 -0.00005 0.00000 -0.00191 -0.00191 1.79219 A14 1.92143 0.00000 0.00000 0.00028 0.00028 1.92170 A15 1.87645 -0.00002 0.00000 -0.00016 -0.00016 1.87629 A16 1.85730 0.00000 0.00000 0.00017 0.00017 1.85747 A17 0.96957 0.00001 0.00000 0.00032 0.00032 0.96990 A18 2.57582 0.00002 0.00000 0.00248 0.00248 2.57830 A19 2.09277 0.00004 0.00000 0.00044 0.00044 2.09321 A20 2.02893 -0.00001 0.00000 -0.00012 -0.00012 2.02881 A21 1.65543 0.00000 0.00000 -0.00074 -0.00074 1.65468 A22 2.09393 -0.00002 0.00000 -0.00019 -0.00019 2.09374 A23 1.68928 -0.00008 0.00000 -0.00039 -0.00039 1.68889 A24 2.16004 -0.00007 0.00000 -0.00061 -0.00061 2.15943 A25 1.71117 0.00004 0.00000 0.00082 0.00082 1.71199 A26 2.06316 -0.00004 0.00000 0.00002 0.00002 2.06319 A27 2.10700 0.00002 0.00000 0.00034 0.00034 2.10733 A28 2.10030 0.00001 0.00000 -0.00018 -0.00018 2.10011 A29 2.06337 -0.00004 0.00000 -0.00011 -0.00011 2.06326 A30 2.10710 0.00000 0.00000 0.00008 0.00008 2.10718 A31 2.09999 0.00005 0.00000 0.00009 0.00009 2.10008 A32 1.90265 0.00003 0.00000 0.00012 0.00012 1.90277 A33 2.35215 -0.00001 0.00000 -0.00017 -0.00017 2.35198 A34 2.02834 -0.00002 0.00000 0.00005 0.00005 2.02840 A35 1.86762 -0.00003 0.00000 -0.00018 -0.00018 1.86744 A36 2.10343 0.00000 0.00000 -0.00041 -0.00041 2.10303 A37 2.20167 0.00002 0.00000 0.00003 0.00003 2.20170 A38 1.87791 -0.00007 0.00000 0.00020 0.00019 1.87811 A39 1.74581 0.00002 0.00000 -0.00127 -0.00127 1.74454 A40 1.86738 -0.00001 0.00000 0.00011 0.00011 1.86749 A41 2.20208 0.00004 0.00000 0.00007 0.00007 2.20215 A42 2.10284 -0.00003 0.00000 0.00005 0.00005 2.10290 A43 1.90265 0.00003 0.00000 0.00010 0.00010 1.90274 A44 2.35199 -0.00001 0.00000 0.00006 0.00006 2.35205 A45 2.02851 -0.00002 0.00000 -0.00015 -0.00015 2.02836 A46 1.88444 -0.00002 0.00000 -0.00014 -0.00014 1.88430 A47 0.88453 -0.00003 0.00000 -0.00044 -0.00044 0.88409 A48 1.42195 -0.00005 0.00000 0.00067 0.00067 1.42261 A49 1.41721 -0.00005 0.00000 -0.00101 -0.00101 1.41620 D1 -0.56260 -0.00003 0.00000 0.00109 0.00109 -0.56151 D2 -2.72266 0.00000 0.00000 0.00134 0.00134 -2.72132 D3 1.54470 -0.00002 0.00000 0.00074 0.00074 1.54544 D4 2.96432 -0.00002 0.00000 0.00132 0.00132 2.96564 D5 0.80426 0.00000 0.00000 0.00157 0.00157 0.80584 D6 -1.21156 -0.00002 0.00000 0.00097 0.00097 -1.21059 D7 0.58905 -0.00005 0.00000 -0.00083 -0.00083 0.58822 D8 -2.72277 -0.00001 0.00000 -0.00035 -0.00035 -2.72312 D9 -2.95226 -0.00005 0.00000 -0.00099 -0.00099 -2.95325 D10 0.01910 -0.00001 0.00000 -0.00051 -0.00051 0.01859 D11 -0.00046 0.00005 0.00000 -0.00061 -0.00061 -0.00107 D12 -2.16136 0.00007 0.00000 -0.00124 -0.00124 -2.16259 D13 2.09191 0.00005 0.00000 -0.00149 -0.00149 2.09042 D14 -1.15469 0.00007 0.00000 -0.00141 -0.00141 -1.15611 D15 2.16109 0.00000 0.00000 -0.00120 -0.00120 2.15989 D16 0.00019 0.00002 0.00000 -0.00182 -0.00182 -0.00164 D17 -2.02973 0.00000 0.00000 -0.00207 -0.00208 -2.03181 D18 1.00685 0.00001 0.00000 -0.00200 -0.00200 1.00485 D19 -2.09104 -0.00002 0.00000 -0.00123 -0.00123 -2.09227 D20 2.03125 0.00000 0.00000 -0.00186 -0.00186 2.02939 D21 0.00133 -0.00002 0.00000 -0.00211 -0.00211 -0.00078 D22 3.03791 -0.00001 0.00000 -0.00204 -0.00204 3.03588 D23 0.56278 -0.00001 0.00000 0.00002 0.00002 0.56280 D24 -2.96526 0.00002 0.00000 0.00031 0.00031 -2.96495 D25 -1.19475 0.00007 0.00000 0.00083 0.00083 -1.19392 D26 2.72185 -0.00003 0.00000 0.00087 0.00087 2.72273 D27 -0.80619 0.00001 0.00000 0.00116 0.00116 -0.80502 D28 0.96433 0.00006 0.00000 0.00169 0.00169 0.96601 D29 -1.54500 -0.00004 0.00000 0.00113 0.00113 -1.54387 D30 1.21015 0.00000 0.00000 0.00142 0.00142 1.21157 D31 2.98066 0.00005 0.00000 0.00194 0.00194 2.98260 D32 2.44698 0.00002 0.00000 0.00013 0.00013 2.44711 D33 0.95339 0.00004 0.00000 0.00195 0.00195 0.95534 D34 -1.99466 0.00004 0.00000 0.00224 0.00224 -1.99243 D35 2.79494 0.00006 0.00000 0.00405 0.00405 2.79899 D36 -0.88047 0.00004 0.00000 -0.00051 -0.00051 -0.88098 D37 -2.37406 0.00006 0.00000 0.00130 0.00130 -2.37275 D38 -0.58760 -0.00001 0.00000 0.00043 0.00043 -0.58717 D39 2.72418 0.00000 0.00000 -0.00072 -0.00072 2.72345 D40 2.95486 -0.00005 0.00000 0.00011 0.00011 2.95497 D41 -0.01654 -0.00004 0.00000 -0.00104 -0.00104 -0.01759 D42 1.15064 -0.00005 0.00000 -0.00058 -0.00058 1.15006 D43 -1.82076 -0.00003 0.00000 -0.00173 -0.00173 -1.82249 D44 1.20132 -0.00002 0.00000 -0.00169 -0.00169 1.19963 D45 -1.77009 -0.00001 0.00000 -0.00284 -0.00284 -1.77293 D46 1.10545 0.00004 0.00000 0.00248 0.00248 1.10793 D47 3.05250 0.00001 0.00000 0.00213 0.00213 3.05463 D48 -1.00520 0.00000 0.00000 0.00224 0.00224 -1.00297 D49 0.94185 -0.00002 0.00000 0.00189 0.00189 0.94374 D50 -3.12865 0.00003 0.00000 0.00234 0.00234 -3.12631 D51 -1.18160 0.00001 0.00000 0.00200 0.00200 -1.17960 D52 -0.00097 0.00003 0.00000 -0.00023 -0.00023 -0.00119 D53 -2.97305 -0.00001 0.00000 -0.00071 -0.00071 -2.97375 D54 2.97112 0.00002 0.00000 0.00097 0.00097 2.97209 D55 -0.00096 -0.00002 0.00000 0.00049 0.00049 -0.00047 D56 -0.00592 -0.00001 0.00000 -0.00017 -0.00017 -0.00609 D57 -2.68807 -0.00001 0.00000 0.00086 0.00086 -2.68720 D58 3.12528 0.00001 0.00000 0.00015 0.00015 3.12543 D59 0.44313 0.00001 0.00000 0.00119 0.00119 0.44432 D60 0.00870 0.00001 0.00000 0.00012 0.00012 0.00883 D61 -3.12466 -0.00001 0.00000 -0.00013 -0.00013 -3.12479 D62 1.86373 -0.00001 0.00000 -0.00116 -0.00116 1.86257 D63 0.00086 0.00001 0.00000 0.00015 0.00015 0.00101 D64 -2.64690 0.00000 0.00000 -0.00034 -0.00034 -2.64723 D65 -1.77065 -0.00002 0.00000 -0.00243 -0.00243 -1.77308 D66 2.64967 0.00000 0.00000 -0.00112 -0.00112 2.64855 D67 0.00191 -0.00001 0.00000 -0.00160 -0.00160 0.00031 D68 -1.95079 0.00007 0.00000 0.00018 0.00018 -1.95061 D69 1.20058 0.00005 0.00000 0.00011 0.00011 1.20069 D70 0.00446 -0.00001 0.00000 -0.00008 -0.00008 0.00438 D71 -3.12736 -0.00002 0.00000 -0.00015 -0.00015 -3.12751 D72 2.68596 0.00002 0.00000 0.00038 0.00038 2.68634 D73 -0.44586 0.00001 0.00000 0.00031 0.00030 -0.44555 D74 -1.40291 0.00005 0.00000 -0.00114 -0.00115 -1.40405 D75 -2.29837 0.00007 0.00000 -0.00072 -0.00071 -2.29909 D76 2.29260 0.00004 0.00000 -0.00170 -0.00170 2.29090 D77 1.39713 0.00005 0.00000 -0.00127 -0.00127 1.39586 D78 -0.00817 0.00000 0.00000 -0.00003 -0.00003 -0.00819 D79 3.12569 0.00001 0.00000 0.00003 0.00003 3.12572 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006782 0.001800 NO RMS Displacement 0.001631 0.001200 NO Predicted change in Energy=-7.925922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520671 -1.110565 2.150153 2 6 0 0.757000 -0.532636 2.655285 3 6 0 0.730555 0.984761 2.783628 4 6 0 -0.567612 1.594184 2.377436 5 6 0 -1.756213 0.895754 2.577604 6 6 0 -1.731882 -0.496660 2.461337 7 1 0 1.570319 1.433841 2.189427 8 1 0 1.608935 -0.846187 1.995263 9 1 0 0.955101 -0.983933 3.667800 10 1 0 -0.498700 -2.178259 1.876791 11 1 0 -0.583136 2.692658 2.286562 12 1 0 -2.714853 1.429612 2.663252 13 1 0 -2.671185 -1.070286 2.454960 14 1 0 0.915096 1.265825 3.858363 15 6 0 -1.626285 -0.693793 -0.423945 16 6 0 -0.319555 -0.284751 0.161758 17 6 0 -0.342714 1.118522 0.280253 18 6 0 -1.664288 1.576878 -0.230858 19 8 0 -2.412458 0.455283 -0.640023 20 1 0 0.569196 -0.905392 0.022543 21 1 0 0.524513 1.782903 0.249305 22 8 0 -2.202111 2.663707 -0.369894 23 8 0 -2.127661 -1.758744 -0.746878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490505 0.000000 3 C 2.521358 1.523045 0.000000 4 C 2.714688 2.520945 1.490511 0.000000 5 C 2.394701 2.891811 2.496874 1.393070 0.000000 6 C 1.393106 2.496686 2.891725 2.394618 1.397472 7 H 3.293598 2.178427 1.122476 2.152163 3.392055 8 H 2.151537 1.122380 2.178403 3.292236 3.833757 9 H 2.120659 1.126099 2.169779 3.260427 3.474619 10 H 1.102351 2.211540 3.512565 3.806142 3.394412 11 H 3.806182 3.512043 2.211282 1.102336 2.165567 12 H 3.395615 3.988013 3.476092 2.172422 1.100605 13 H 2.172381 3.475867 3.987865 3.395649 2.171987 14 H 3.259853 2.169528 1.126104 2.121176 2.985496 15 C 2.832324 3.897137 4.319810 3.768735 3.398947 16 C 2.162437 2.727288 3.096545 2.915675 3.048588 17 C 2.914966 3.094588 2.727028 2.162177 2.706552 18 C 3.768212 4.317697 3.895253 2.829521 2.891338 19 O 3.716964 4.677660 4.677633 3.715590 3.313275 20 H 2.399298 2.665623 3.349970 3.617420 3.896150 21 H 3.616323 3.347315 2.665009 2.399436 3.377828 22 O 4.839731 5.303268 4.622129 3.370947 3.465865 23 O 3.375699 4.625941 5.306664 4.841200 4.270423 6 7 8 9 10 6 C 0.000000 7 H 3.834749 0.000000 8 H 3.391231 2.288606 0.000000 9 H 2.985442 2.899950 1.801070 0.000000 10 H 2.165688 4.174428 2.496112 2.597627 0.000000 11 H 3.394395 2.496282 4.172943 4.217975 4.888852 12 H 2.171987 4.311291 4.931593 4.505872 4.306575 13 H 1.100626 4.932699 4.310564 3.824708 2.506307 14 H 3.473403 1.800804 2.900543 2.258168 4.217483 15 C 2.893936 4.644871 4.042578 4.846660 2.961161 16 C 2.706961 3.261385 2.719563 3.795516 2.561016 17 C 3.048889 2.721042 3.257341 4.192865 3.666337 18 C 3.398830 4.042391 4.641211 5.349625 4.461147 19 O 3.314787 4.982557 4.980979 5.654126 4.114896 20 H 3.377830 3.342102 2.230736 3.666468 2.489745 21 H 3.896256 2.231508 3.337132 4.418925 4.403008 22 O 4.269063 4.721644 5.695383 6.290965 5.603020 23 O 3.470179 5.699961 4.723796 5.439958 3.116593 11 12 13 14 15 11 H 0.000000 12 H 2.506271 0.000000 13 H 4.306745 2.508941 0.000000 14 H 2.598290 3.825133 4.504261 0.000000 15 C 4.461285 3.901874 3.085718 5.351345 0.000000 16 C 3.667320 3.864449 3.377278 4.194466 1.489264 17 C 2.561442 3.376759 3.865489 3.795611 2.329793 18 C 2.958252 3.082409 3.903196 4.844761 2.279183 19 O 4.113048 3.457222 3.460234 5.653766 1.408948 20 H 4.404499 4.817734 4.055109 4.421238 2.250392 21 H 2.490975 4.055299 4.818515 3.666774 3.348616 22 O 3.111057 3.314493 4.705585 5.435919 3.406949 23 O 5.603775 4.705252 3.319813 6.294016 1.220567 16 17 18 19 20 16 C 0.000000 17 C 1.408457 0.000000 18 C 2.329832 1.489255 0.000000 19 O 2.360243 2.360218 1.408953 0.000000 20 H 1.092911 2.234775 3.348780 3.343754 0.000000 21 H 2.235019 1.092906 2.250300 3.343543 2.698212 22 O 3.538371 2.503526 1.220566 2.234804 4.535704 23 O 2.503502 3.538318 3.406958 2.234825 2.931426 21 22 23 21 H 0.000000 22 O 2.931501 0.000000 23 O 4.535380 4.439113 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 -1.302924 1.358249 0.297372 2 6 0 -2.400675 0.762803 -0.516258 3 6 0 -2.401796 -0.760241 -0.516095 4 6 0 -1.303805 -1.356439 0.296671 5 6 0 -0.846261 -0.698319 1.436046 6 6 0 -0.846511 0.699153 1.436680 7 1 0 -2.353278 -1.143152 -1.570124 8 1 0 -2.349874 1.145452 -1.570173 9 1 0 -3.375560 1.131309 -0.089760 10 1 0 -1.152640 2.445278 0.192681 11 1 0 -1.154665 -2.443573 0.191596 12 1 0 -0.349328 -1.254340 2.245508 13 1 0 -0.350140 1.254600 2.246910 14 1 0 -3.377008 -1.126859 -0.088704 15 6 0 1.468668 1.138637 -0.243099 16 6 0 0.278002 0.705239 -1.025650 17 6 0 0.276399 -0.703218 -1.026683 18 6 0 1.465257 -1.140544 -0.243584 19 8 0 2.155256 -0.002079 0.217878 20 1 0 -0.140719 1.350966 -1.801642 21 1 0 -0.143410 -1.347243 -1.803493 22 8 0 1.945572 -2.221286 0.058200 23 8 0 1.952734 2.217821 0.058272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576614 0.8581567 0.6510127 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 468.6212194151 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000381 -0.000031 0.000276 Ang= 0.05 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) = -0.515041995299E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101543 0.000094978 0.000040644 2 6 0.000026712 0.000014989 -0.000007857 3 6 0.000039284 -0.000144058 0.000012254 4 6 0.000031982 -0.000000999 0.000057103 5 6 0.000089472 -0.000303955 0.000033344 6 6 0.000019461 0.000228408 -0.000073126 7 1 -0.000053774 0.000009394 -0.000003024 8 1 0.000053562 -0.000012127 0.000009736 9 1 0.000002255 -0.000031630 -0.000006596 10 1 0.000009016 -0.000001933 -0.000000878 11 1 -0.000006261 0.000026328 -0.000057174 12 1 -0.000000621 0.000004363 -0.000001570 13 1 0.000004312 0.000009542 -0.000008237 14 1 -0.000059176 0.000070429 -0.000002948 15 6 -0.000006708 -0.000021598 0.000050863 16 6 0.000001099 -0.000014593 -0.000030177 17 6 -0.000105764 0.000094683 0.000010616 18 6 -0.000005504 -0.000006140 -0.000035768 19 8 -0.000000670 -0.000008545 0.000023485 20 1 0.000016997 -0.000010348 0.000000081 21 1 0.000035343 -0.000020325 0.000016959 22 8 0.000004722 0.000018765 -0.000023443 23 8 0.000005802 0.000004371 -0.000004286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303955 RMS 0.000061127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274591 RMS 0.000030322 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 20 21 25 26 27 28 29 31 32 33 34 35 37 38 39 40 42 43 44 46 47 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 --- -0.02802 -0.00093 0.00415 0.00824 0.01149 Eigenvalues --- 0.01283 0.01448 0.01490 0.01829 0.02224 Eigenvalues --- 0.02519 0.02635 0.02732 0.02988 0.03147 Eigenvalues --- 0.03731 0.04120 0.04543 0.04843 0.05806 Eigenvalues --- 0.06089 0.06877 0.07244 0.07622 0.08062 Eigenvalues --- 0.08234 0.09242 0.10394 0.10596 0.11147 Eigenvalues --- 0.11325 0.12169 0.12979 0.15271 0.16583 Eigenvalues --- 0.17394 0.18879 0.18902 0.26417 0.29137 Eigenvalues --- 0.29884 0.30252 0.31054 0.32912 0.33995 Eigenvalues --- 0.34158 0.35286 0.36072 0.36731 0.36838 Eigenvalues --- 0.38316 0.38450 0.41556 0.42974 0.48319 Eigenvalues --- 0.49389 0.51698 0.68649 0.76606 0.81191 Eigenvalues --- 1.17849 1.19942 1.26151 Eigenvectors required to have negative eigenvalues: R13 D7 D1 D23 D3 1 -0.31723 0.27206 -0.22359 0.21405 -0.20947 D64 D2 D29 D8 D38 1 0.20141 -0.19441 0.19433 0.19265 -0.18736 RFO step: Lambda0=1.423619283D-09 Lambda=-9.34596198D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07553770 RMS(Int)= 0.00328828 Iteration 2 RMS(Cart)= 0.00488306 RMS(Int)= 0.00088421 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00088417 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81665 0.00001 0.00000 0.00441 0.00463 2.82127 R2 2.63259 -0.00007 0.00000 -0.00237 -0.00169 2.63090 R3 2.08314 0.00000 0.00000 0.00130 0.00130 2.08444 R4 2.87814 -0.00002 0.00000 -0.00291 -0.00383 2.87430 R5 2.12099 0.00004 0.00000 0.00596 0.00596 2.12695 R6 2.12802 0.00001 0.00000 -0.00072 -0.00072 2.12730 R7 2.81666 -0.00004 0.00000 0.00077 -0.00060 2.81606 R8 2.12117 -0.00003 0.00000 -0.00680 -0.00680 2.11437 R9 2.12803 0.00001 0.00000 0.00633 0.00633 2.13436 R10 5.03614 0.00001 0.00000 -0.03611 -0.03715 4.99898 R11 2.63252 -0.00004 0.00000 -0.00038 -0.00017 2.63235 R12 2.08311 0.00003 0.00000 0.00360 0.00463 2.08774 R13 4.08592 -0.00002 0.00000 0.01210 0.01155 4.09747 R14 4.53428 0.00000 0.00000 0.06840 0.06860 4.60288 R15 2.64084 -0.00027 0.00000 -0.01712 -0.01615 2.62469 R16 2.07984 0.00000 0.00000 0.00117 0.00117 2.08101 R17 2.07988 -0.00001 0.00000 0.00085 0.00085 2.08073 R18 4.70726 0.00000 0.00000 0.13994 0.14053 4.84779 R19 2.81430 -0.00002 0.00000 0.00067 0.00070 2.81500 R20 2.66253 0.00001 0.00000 0.00030 0.00036 2.66288 R21 2.30654 -0.00001 0.00000 -0.00020 -0.00020 2.30633 R22 2.66160 0.00003 0.00000 0.00185 0.00180 2.66340 R23 2.06530 0.00002 0.00000 0.00221 0.00221 2.06751 R24 2.81428 0.00001 0.00000 -0.00273 -0.00278 2.81150 R25 2.06529 0.00004 0.00000 0.00104 0.00226 2.06755 R26 2.66254 0.00001 0.00000 0.00144 0.00145 2.66399 R27 2.30653 0.00002 0.00000 0.00042 0.00042 2.30695 A1 2.09291 0.00004 0.00000 0.01757 0.01696 2.10987 A2 2.02919 -0.00003 0.00000 -0.01003 -0.00968 2.01950 A3 2.09386 -0.00001 0.00000 -0.00383 -0.00345 2.09041 A4 1.98229 -0.00008 0.00000 -0.00654 -0.01002 1.97227 A5 1.92095 0.00004 0.00000 0.00093 0.00156 1.92251 A6 1.87562 0.00001 0.00000 0.00502 0.00667 1.88229 A7 1.91884 0.00002 0.00000 -0.00049 0.00078 1.91962 A8 1.90346 0.00004 0.00000 0.01204 0.01268 1.91614 A9 1.85798 -0.00003 0.00000 -0.01105 -0.01156 1.84642 A10 1.98178 0.00000 0.00000 0.00324 0.00282 1.98460 A11 1.91877 0.00000 0.00000 -0.00171 -0.00034 1.91843 A12 1.90312 0.00004 0.00000 0.01914 0.01965 1.92277 A13 1.79219 -0.00001 0.00000 -0.09494 -0.09635 1.69583 A14 1.92170 -0.00001 0.00000 -0.00069 -0.00256 1.91914 A15 1.87629 -0.00002 0.00000 -0.02009 -0.01978 1.85651 A16 1.85747 0.00000 0.00000 -0.00017 -0.00016 1.85730 A17 0.96990 -0.00001 0.00000 0.02314 0.02698 0.99687 A18 2.57830 -0.00003 0.00000 0.07581 0.07706 2.65537 A19 2.09321 -0.00001 0.00000 -0.01513 -0.01637 2.07683 A20 2.02881 0.00002 0.00000 0.01762 0.01800 2.04681 A21 1.65468 0.00002 0.00000 -0.00247 -0.00359 1.65110 A22 2.09374 0.00000 0.00000 -0.00581 -0.00494 2.08880 A23 1.68889 -0.00003 0.00000 0.01579 0.01782 1.70672 A24 2.15943 -0.00002 0.00000 0.01391 0.01306 2.17249 A25 1.71199 -0.00001 0.00000 -0.00525 -0.00617 1.70583 A26 2.06319 0.00003 0.00000 0.00185 0.00103 2.06422 A27 2.10733 -0.00002 0.00000 -0.00491 -0.00450 2.10283 A28 2.10011 -0.00002 0.00000 0.00267 0.00315 2.10326 A29 2.06326 0.00001 0.00000 0.00212 0.00179 2.06505 A30 2.10718 0.00000 0.00000 -0.00370 -0.00357 2.10361 A31 2.10008 -0.00001 0.00000 0.00187 0.00208 2.10217 A32 1.90277 -0.00001 0.00000 -0.00091 -0.00092 1.90185 A33 2.35198 0.00000 0.00000 0.00082 0.00082 2.35280 A34 2.02840 0.00000 0.00000 0.00007 0.00008 2.02847 A35 1.86744 0.00001 0.00000 -0.00011 -0.00027 1.86716 A36 2.10303 0.00000 0.00000 -0.00641 -0.00633 2.09670 A37 2.20170 0.00000 0.00000 -0.00238 -0.00244 2.19926 A38 1.87811 -0.00003 0.00000 0.01885 0.01892 1.89702 A39 1.74454 0.00003 0.00000 -0.05371 -0.05350 1.69104 A40 1.86749 0.00000 0.00000 0.00054 0.00057 1.86806 A41 2.20215 -0.00002 0.00000 -0.01788 -0.01904 2.18311 A42 2.10290 0.00002 0.00000 0.01683 0.01803 2.12093 A43 1.90274 -0.00002 0.00000 -0.00018 -0.00031 1.90244 A44 2.35205 0.00000 0.00000 -0.00004 0.00002 2.35206 A45 2.02836 0.00001 0.00000 0.00027 0.00032 2.02868 A46 1.88430 0.00002 0.00000 0.00063 0.00060 1.88489 A47 0.88409 0.00000 0.00000 -0.00165 -0.00228 0.88181 A48 1.42261 -0.00001 0.00000 0.01904 0.01748 1.44010 A49 1.41620 -0.00001 0.00000 -0.06218 -0.06285 1.35335 D1 -0.56151 0.00000 0.00000 0.09688 0.09745 -0.46406 D2 -2.72132 0.00001 0.00000 0.10158 0.10251 -2.61881 D3 1.54544 0.00001 0.00000 0.11141 0.11171 1.65715 D4 2.96564 -0.00001 0.00000 0.08780 0.08781 3.05345 D5 0.80584 0.00000 0.00000 0.09250 0.09288 0.89871 D6 -1.21059 0.00001 0.00000 0.10234 0.10208 -1.10852 D7 0.58822 0.00001 0.00000 -0.01522 -0.01593 0.57229 D8 -2.72312 0.00001 0.00000 -0.01316 -0.01367 -2.73679 D9 -2.95325 0.00001 0.00000 -0.00693 -0.00702 -2.96028 D10 0.01859 0.00001 0.00000 -0.00486 -0.00476 0.01382 D11 -0.00107 0.00000 0.00000 -0.12640 -0.12689 -0.12796 D12 -2.16259 0.00001 0.00000 -0.12654 -0.12532 -2.28791 D13 2.09042 0.00000 0.00000 -0.13639 -0.13640 1.95402 D14 -1.15611 0.00000 0.00000 -0.12920 -0.12726 -1.28337 D15 2.15989 0.00000 0.00000 -0.13032 -0.13151 2.02838 D16 -0.00164 0.00002 0.00000 -0.13046 -0.12994 -0.13157 D17 -2.03181 0.00000 0.00000 -0.14030 -0.14102 -2.17283 D18 1.00485 0.00001 0.00000 -0.13312 -0.13188 0.87297 D19 -2.09227 0.00000 0.00000 -0.13698 -0.13770 -2.22997 D20 2.02939 0.00002 0.00000 -0.13711 -0.13612 1.89327 D21 -0.00078 0.00000 0.00000 -0.14696 -0.14721 -0.14799 D22 3.03588 0.00001 0.00000 -0.13978 -0.13807 2.89781 D23 0.56280 -0.00001 0.00000 0.09001 0.09054 0.65334 D24 -2.96495 0.00002 0.00000 0.07990 0.08066 -2.88429 D25 -1.19392 0.00002 0.00000 0.07595 0.07509 -1.11883 D26 2.72273 -0.00002 0.00000 0.08960 0.09018 2.81290 D27 -0.80502 0.00001 0.00000 0.07948 0.08030 -0.72472 D28 0.96601 0.00001 0.00000 0.07554 0.07472 1.04073 D29 -1.54387 -0.00004 0.00000 0.07786 0.07788 -1.46599 D30 1.21157 -0.00001 0.00000 0.06775 0.06800 1.27956 D31 2.98260 -0.00001 0.00000 0.06380 0.06242 3.04502 D32 2.44711 0.00001 0.00000 0.03082 0.02921 2.47633 D33 0.95534 0.00002 0.00000 0.12669 0.12470 1.08005 D34 -1.99243 0.00001 0.00000 0.09131 0.09013 -1.90230 D35 2.79899 0.00002 0.00000 0.18718 0.18562 2.98461 D36 -0.88098 0.00003 0.00000 0.02228 0.02238 -0.85860 D37 -2.37275 0.00004 0.00000 0.11816 0.11787 -2.25488 D38 -0.58717 -0.00003 0.00000 -0.01034 -0.00919 -0.59637 D39 2.72345 0.00001 0.00000 -0.00803 -0.00739 2.71607 D40 2.95497 -0.00006 0.00000 -0.00491 -0.00405 2.95091 D41 -0.01759 -0.00002 0.00000 -0.00260 -0.00225 -0.01984 D42 1.15006 -0.00002 0.00000 -0.00699 -0.00648 1.14358 D43 -1.82249 0.00001 0.00000 -0.00468 -0.00468 -1.82717 D44 1.19963 -0.00003 0.00000 -0.06465 -0.06478 1.13485 D45 -1.77293 0.00000 0.00000 -0.06234 -0.06298 -1.83591 D46 1.10793 -0.00002 0.00000 0.08863 0.08888 1.19681 D47 3.05463 -0.00002 0.00000 0.07310 0.07305 3.12768 D48 -1.00297 -0.00001 0.00000 0.10188 0.10329 -0.89968 D49 0.94374 -0.00001 0.00000 0.08634 0.08745 1.03119 D50 -3.12631 0.00001 0.00000 0.10529 0.10555 -3.02076 D51 -1.17960 0.00001 0.00000 0.08976 0.08972 -1.08989 D52 -0.00119 0.00003 0.00000 -0.02364 -0.02389 -0.02508 D53 -2.97375 0.00003 0.00000 -0.02513 -0.02557 -2.99933 D54 2.97209 0.00000 0.00000 -0.02670 -0.02646 2.94563 D55 -0.00047 0.00000 0.00000 -0.02820 -0.02815 -0.02862 D56 -0.00609 0.00002 0.00000 0.01621 0.01618 0.01009 D57 -2.68720 0.00000 0.00000 0.03369 0.03355 -2.65366 D58 3.12543 0.00000 0.00000 0.01340 0.01346 3.13889 D59 0.44432 -0.00001 0.00000 0.03089 0.03083 0.47515 D60 0.00883 -0.00001 0.00000 -0.00222 -0.00215 0.00668 D61 -3.12479 0.00001 0.00000 0.00000 -0.00001 -3.12480 D62 1.86257 -0.00001 0.00000 -0.07527 -0.07519 1.78737 D63 0.00101 -0.00002 0.00000 -0.02272 -0.02277 -0.02175 D64 -2.64723 -0.00003 0.00000 -0.02768 -0.02826 -2.67549 D65 -1.77308 0.00001 0.00000 -0.09535 -0.09515 -1.86823 D66 2.64855 0.00000 0.00000 -0.04280 -0.04273 2.60583 D67 0.00031 -0.00001 0.00000 -0.04776 -0.04822 -0.04791 D68 -1.95061 0.00004 0.00000 0.02299 0.02249 -1.92811 D69 1.20069 0.00003 0.00000 0.01566 0.01531 1.21600 D70 0.00438 0.00002 0.00000 0.02221 0.02229 0.02667 D71 -3.12751 0.00001 0.00000 0.01488 0.01511 -3.11240 D72 2.68634 0.00002 0.00000 0.01541 0.01520 2.70154 D73 -0.44555 0.00001 0.00000 0.00807 0.00802 -0.43753 D74 -1.40405 0.00002 0.00000 -0.06637 -0.06802 -1.47207 D75 -2.29909 0.00002 0.00000 -0.06730 -0.06525 -2.36434 D76 2.29090 0.00002 0.00000 -0.06605 -0.06778 2.22311 D77 1.39586 0.00002 0.00000 -0.06698 -0.06502 1.33084 D78 -0.00819 -0.00001 0.00000 -0.01199 -0.01209 -0.02028 D79 3.12572 0.00000 0.00000 -0.00619 -0.00640 3.11932 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.281916 0.001800 NO RMS Displacement 0.075800 0.001200 NO Predicted change in Energy=-2.722365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489867 -1.114847 2.181468 2 6 0 0.792368 -0.494380 2.628461 3 6 0 0.689729 1.011270 2.818131 4 6 0 -0.605879 1.586197 2.358192 5 6 0 -1.777041 0.860082 2.561976 6 6 0 -1.713637 -0.525348 2.486642 7 1 0 1.539525 1.519854 2.297480 8 1 0 1.614713 -0.735003 1.898612 9 1 0 1.091487 -0.981142 3.598429 10 1 0 -0.444048 -2.191585 1.946457 11 1 0 -0.656922 2.682590 2.232213 12 1 0 -2.749957 1.373027 2.616877 13 1 0 -2.634889 -1.128013 2.508076 14 1 0 0.783450 1.273111 3.912810 15 6 0 -1.694719 -0.664170 -0.417496 16 6 0 -0.355719 -0.335053 0.146214 17 6 0 -0.296977 1.067165 0.275728 18 6 0 -1.585842 1.606413 -0.235678 19 8 0 -2.409113 0.531859 -0.629212 20 1 0 0.494038 -1.000681 -0.032285 21 1 0 0.620618 1.662694 0.255176 22 8 0 -2.052927 2.725056 -0.379875 23 8 0 -2.266996 -1.696371 -0.728267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492953 0.000000 3 C 2.513396 1.521017 0.000000 4 C 2.709305 2.521298 1.490196 0.000000 5 C 2.387876 2.905315 2.484638 1.392980 0.000000 6 C 1.392212 2.510206 2.871802 2.387939 1.388925 7 H 3.327693 2.173691 1.118879 2.147288 3.391883 8 H 2.157208 1.125535 2.179582 3.245029 3.806355 9 H 2.127518 1.125721 2.177150 3.318203 3.562695 10 H 1.103038 2.207795 3.507641 3.803598 3.386503 11 H 3.801449 3.514341 2.224877 1.104786 2.164474 12 H 3.389264 4.004424 3.464507 2.170122 1.101223 13 H 2.169785 3.487417 3.965571 3.392092 2.165948 14 H 3.212667 2.184870 1.129454 2.108339 2.924288 15 C 2.899895 3.936024 4.354534 3.735528 3.347742 16 C 2.183652 2.739533 3.169335 2.940515 3.047033 17 C 2.903486 3.026623 2.727733 2.168288 2.731374 18 C 3.801186 4.274636 3.854629 2.772886 2.901798 19 O 3.780882 4.681355 4.660132 3.645253 3.269698 20 H 2.425244 2.724869 3.494440 3.690005 3.917962 21 H 3.557881 3.211690 2.645348 2.435739 3.422613 22 O 4.873243 5.245051 4.548238 3.299691 3.494099 23 O 3.458745 4.698097 5.352614 4.802166 4.195379 6 7 8 9 10 6 C 0.000000 7 H 3.847298 0.000000 8 H 3.386392 2.291098 0.000000 9 H 3.051646 2.854504 1.795474 0.000000 10 H 2.163331 4.222862 2.522383 2.559697 0.000000 11 H 3.387071 2.486080 4.117226 4.283271 4.887182 12 H 2.166737 4.303863 4.900004 4.611101 4.298039 13 H 1.101077 4.947857 4.311035 3.885398 2.499277 14 H 3.391734 1.800506 2.963193 2.296820 4.168623 15 C 2.907515 4.754092 4.040014 4.898067 3.079845 16 C 2.712518 3.414759 2.667108 3.798635 2.587545 17 C 3.071020 2.768601 3.088061 4.142914 3.665026 18 C 3.460024 4.023966 4.503441 5.344522 4.526610 19 O 3.363022 5.013323 4.917927 5.693533 4.232340 20 H 3.383011 3.588028 2.248302 3.679594 2.492725 21 H 3.900733 2.244059 3.072142 4.288232 4.341591 22 O 4.347087 4.639661 5.533091 6.280935 5.672184 23 O 3.465998 5.829996 4.784599 5.523700 3.274527 11 12 13 14 15 11 H 0.000000 12 H 2.498743 0.000000 13 H 4.302226 2.506049 0.000000 14 H 2.624063 3.764889 4.407235 0.000000 15 C 4.393038 3.804093 3.107739 5.352189 0.000000 16 C 3.680799 3.841105 3.376654 4.251017 1.489633 17 C 2.562614 3.404650 3.907431 3.799750 2.330614 18 C 2.848075 3.089774 4.013200 4.789007 2.280452 19 O 3.985419 3.370583 3.556504 5.601060 1.409138 20 H 4.474275 4.814151 4.032348 4.562638 2.247728 21 H 2.565340 4.125811 4.843752 3.681925 3.350757 22 O 2.962032 3.360708 4.850266 5.346056 3.408311 23 O 5.525584 4.565572 3.306402 6.297828 1.220458 16 17 18 19 20 16 C 0.000000 17 C 1.409411 0.000000 18 C 2.329879 1.487783 0.000000 19 O 2.359926 2.359362 1.409720 0.000000 20 H 1.094079 2.235299 3.341289 3.336658 0.000000 21 H 2.226230 1.094102 2.261100 3.352641 2.681832 22 O 3.538580 2.502355 1.220787 2.235878 4.526473 23 O 2.504173 3.539224 3.408079 2.234954 2.931158 21 22 23 21 H 0.000000 22 O 2.946141 0.000000 23 O 4.537488 4.440295 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 -1.354070 1.376766 0.217358 2 6 0 -2.397065 0.695511 -0.605419 3 6 0 -2.397909 -0.815554 -0.431713 4 6 0 -1.258060 -1.325869 0.381309 5 6 0 -0.822808 -0.581932 1.475616 6 6 0 -0.886905 0.803273 1.396815 7 1 0 -2.406193 -1.314365 -1.433216 8 1 0 -2.266132 0.957744 -1.692120 9 1 0 -3.398908 1.113861 -0.307861 10 1 0 -1.255815 2.464189 0.060677 11 1 0 -1.053142 -2.410736 0.340993 12 1 0 -0.293024 -1.070599 2.308218 13 1 0 -0.431596 1.428359 2.180607 14 1 0 -3.339442 -1.146153 0.097331 15 6 0 1.498619 1.118465 -0.235231 16 6 0 0.308188 0.719243 -1.036793 17 6 0 0.260537 -0.689343 -1.029425 18 6 0 1.436910 -1.161102 -0.250266 19 8 0 2.150297 -0.042529 0.226372 20 1 0 -0.060738 1.371145 -1.834243 21 1 0 -0.193937 -1.307264 -1.809608 22 8 0 1.889932 -2.255734 0.044479 23 8 0 2.006558 2.182898 0.078616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553580 0.8567407 0.6514873 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 468.4758973177 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.015344 0.001186 0.002535 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507805931700E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 0.002090765 -0.002762946 -0.000293878 2 6 -0.001817077 -0.000664410 -0.001296787 3 6 0.000043869 0.003152675 0.002175183 4 6 -0.000460781 0.000873933 -0.000162904 5 6 -0.001468732 0.010676879 -0.000207041 6 6 0.001382771 -0.009958731 -0.000956149 7 1 0.002065104 0.000683969 -0.000855938 8 1 -0.001664089 0.000421366 0.000500890 9 1 -0.000850088 0.000994725 0.000464718 10 1 -0.000096782 0.000512627 -0.000557469 11 1 0.001310185 -0.001794541 0.000292140 12 1 -0.000118744 -0.000137349 0.000268315 13 1 -0.000031148 -0.000144826 -0.000227948 14 1 0.000914483 -0.002275281 -0.001286486 15 6 0.000060874 0.000174043 0.000721723 16 6 0.001095245 0.001841535 0.000823130 17 6 0.000238853 -0.002635438 -0.002481788 18 6 -0.000423587 0.000122189 0.000379527 19 8 0.000279424 0.000227619 -0.000168328 20 1 -0.000817404 -0.000023950 0.002029121 21 1 -0.001810588 0.000750912 0.000990206 22 8 0.000010177 -0.000226788 -0.000129698 23 8 0.000067269 0.000191787 -0.000020541 ------------------------------------------------------------------- Cartesian Forces: Max 0.010676879 RMS 0.002101186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010708369 RMS 0.001175163 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 21 22 24 25 28 38 39 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 --- -0.02835 0.00102 0.00456 0.00792 0.01017 Eigenvalues --- 0.01200 0.01414 0.01491 0.01782 0.02187 Eigenvalues --- 0.02486 0.02644 0.02704 0.03099 0.03163 Eigenvalues --- 0.03630 0.04118 0.04530 0.04770 0.05802 Eigenvalues --- 0.06003 0.06831 0.07138 0.07347 0.07963 Eigenvalues --- 0.08199 0.09243 0.10303 0.10605 0.11152 Eigenvalues --- 0.11323 0.12161 0.12979 0.15236 0.16431 Eigenvalues --- 0.17314 0.18726 0.19034 0.26387 0.29087 Eigenvalues --- 0.29905 0.30249 0.31041 0.32778 0.33947 Eigenvalues --- 0.34046 0.35295 0.36029 0.36685 0.36844 Eigenvalues --- 0.38207 0.38404 0.41534 0.42937 0.48491 Eigenvalues --- 0.49371 0.51706 0.68465 0.76604 0.81228 Eigenvalues --- 1.17725 1.19923 1.25614 Eigenvectors required to have negative eigenvalues: R13 D7 D1 D3 D23 1 -0.32100 0.27221 -0.22542 -0.21179 0.21117 D64 D29 D8 D2 D38 1 0.20439 0.19731 0.19394 -0.19196 -0.18873 RFO step: Lambda0=2.999181721D-05 Lambda=-1.21325980D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04118790 RMS(Int)= 0.00099694 Iteration 2 RMS(Cart)= 0.00160689 RMS(Int)= 0.00028627 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00028627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82127 -0.00128 0.00000 -0.00447 -0.00441 2.81686 R2 2.63090 -0.00019 0.00000 0.00130 0.00144 2.63234 R3 2.08444 -0.00039 0.00000 -0.00135 -0.00135 2.08309 R4 2.87430 0.00096 0.00000 0.00556 0.00535 2.87965 R5 2.12695 -0.00163 0.00000 -0.00639 -0.00639 2.12057 R6 2.12730 -0.00026 0.00000 -0.00034 -0.00034 2.12697 R7 2.81606 0.00044 0.00000 0.00022 0.00010 2.81616 R8 2.11437 0.00228 0.00000 0.00717 0.00717 2.12155 R9 2.13436 -0.00170 0.00000 -0.00762 -0.00762 2.12674 R10 4.99898 -0.00039 0.00000 0.05281 0.05247 5.05146 R11 2.63235 0.00048 0.00000 0.00100 0.00107 2.63342 R12 2.08774 -0.00121 0.00000 -0.00569 -0.00534 2.08240 R13 4.09747 -0.00191 0.00000 -0.00556 -0.00585 4.09162 R14 4.60288 -0.00040 0.00000 -0.03123 -0.03127 4.57161 R15 2.62469 0.01071 0.00000 0.01836 0.01859 2.64327 R16 2.08101 0.00005 0.00000 -0.00139 -0.00139 2.07962 R17 2.08073 0.00010 0.00000 -0.00085 -0.00085 2.07988 R18 4.84779 -0.00007 0.00000 -0.08490 -0.08467 4.76312 R19 2.81500 -0.00023 0.00000 0.00069 0.00070 2.81570 R20 2.66288 -0.00011 0.00000 -0.00096 -0.00094 2.66195 R21 2.30633 -0.00019 0.00000 0.00016 0.00016 2.30649 R22 2.66340 -0.00225 0.00000 -0.00219 -0.00221 2.66119 R23 2.06751 -0.00095 0.00000 -0.00230 -0.00230 2.06521 R24 2.81150 0.00005 0.00000 0.00201 0.00199 2.81350 R25 2.06755 -0.00051 0.00000 -0.00374 -0.00328 2.06427 R26 2.66399 -0.00059 0.00000 -0.00103 -0.00102 2.66296 R27 2.30695 -0.00020 0.00000 -0.00035 -0.00035 2.30661 A1 2.10987 -0.00145 0.00000 -0.01291 -0.01302 2.09686 A2 2.01950 0.00109 0.00000 0.00764 0.00772 2.02722 A3 2.09041 0.00045 0.00000 0.00241 0.00246 2.09287 A4 1.97227 0.00330 0.00000 0.01428 0.01342 1.98569 A5 1.92251 -0.00170 0.00000 -0.00810 -0.00795 1.91456 A6 1.88229 -0.00043 0.00000 -0.00237 -0.00188 1.88041 A7 1.91962 -0.00094 0.00000 -0.00350 -0.00319 1.91643 A8 1.91614 -0.00142 0.00000 -0.01333 -0.01314 1.90300 A9 1.84642 0.00106 0.00000 0.01286 0.01271 1.85914 A10 1.98460 -0.00062 0.00000 -0.00759 -0.00752 1.97708 A11 1.91843 -0.00026 0.00000 0.00078 0.00081 1.91924 A12 1.92277 -0.00032 0.00000 -0.02098 -0.02076 1.90200 A13 1.69583 -0.00101 0.00000 0.04380 0.04332 1.73915 A14 1.91914 0.00050 0.00000 0.00641 0.00606 1.92520 A15 1.85651 0.00067 0.00000 0.01752 0.01733 1.87384 A16 1.85730 0.00009 0.00000 0.00494 0.00495 1.86225 A17 0.99687 0.00075 0.00000 -0.00114 -0.00006 0.99681 A18 2.65537 0.00135 0.00000 -0.02091 -0.02066 2.63471 A19 2.07683 0.00046 0.00000 0.00984 0.00945 2.08629 A20 2.04681 -0.00059 0.00000 -0.01435 -0.01408 2.03273 A21 1.65110 -0.00048 0.00000 0.00889 0.00851 1.65961 A22 2.08880 0.00037 0.00000 0.00580 0.00593 2.09473 A23 1.70672 -0.00100 0.00000 -0.01416 -0.01335 1.69337 A24 2.17249 -0.00107 0.00000 -0.01100 -0.01144 2.16105 A25 1.70583 0.00089 0.00000 0.00214 0.00177 1.70760 A26 2.06422 -0.00131 0.00000 -0.00236 -0.00249 2.06173 A27 2.10283 0.00090 0.00000 0.00582 0.00588 2.10872 A28 2.10326 0.00040 0.00000 -0.00309 -0.00301 2.10025 A29 2.06505 -0.00014 0.00000 -0.00103 -0.00108 2.06397 A30 2.10361 -0.00013 0.00000 0.00300 0.00301 2.10662 A31 2.10217 0.00029 0.00000 -0.00248 -0.00243 2.09974 A32 1.90185 0.00023 0.00000 0.00125 0.00124 1.90309 A33 2.35280 -0.00006 0.00000 -0.00116 -0.00115 2.35165 A34 2.02847 -0.00017 0.00000 -0.00008 -0.00008 2.02840 A35 1.86716 -0.00025 0.00000 -0.00090 -0.00096 1.86620 A36 2.09670 0.00013 0.00000 0.00353 0.00355 2.10025 A37 2.19926 0.00040 0.00000 0.00332 0.00331 2.20257 A38 1.89702 -0.00203 0.00000 -0.01296 -0.01280 1.88422 A39 1.69104 0.00005 0.00000 0.02562 0.02570 1.71674 A40 1.86806 0.00070 0.00000 0.00076 0.00076 1.86883 A41 2.18311 0.00084 0.00000 0.01834 0.01816 2.20127 A42 2.12093 -0.00110 0.00000 -0.01864 -0.01839 2.10254 A43 1.90244 -0.00033 0.00000 -0.00024 -0.00029 1.90214 A44 2.35206 0.00031 0.00000 0.00088 0.00090 2.35296 A45 2.02868 0.00002 0.00000 -0.00065 -0.00064 2.02805 A46 1.88489 -0.00034 0.00000 -0.00046 -0.00047 1.88442 A47 0.88181 -0.00025 0.00000 -0.00283 -0.00314 0.87867 A48 1.44010 -0.00096 0.00000 -0.01616 -0.01667 1.42342 A49 1.35335 -0.00032 0.00000 0.03641 0.03609 1.38944 D1 -0.46406 -0.00016 0.00000 -0.04863 -0.04854 -0.51260 D2 -2.61881 -0.00003 0.00000 -0.04826 -0.04801 -2.66682 D3 1.65715 -0.00015 0.00000 -0.05796 -0.05788 1.59927 D4 3.05345 -0.00054 0.00000 -0.04125 -0.04132 3.01213 D5 0.89871 -0.00041 0.00000 -0.04089 -0.04080 0.85791 D6 -1.10852 -0.00053 0.00000 -0.05059 -0.05067 -1.15919 D7 0.57229 -0.00081 0.00000 0.00918 0.00889 0.58118 D8 -2.73679 -0.00068 0.00000 0.00551 0.00531 -2.73148 D9 -2.96028 -0.00030 0.00000 0.00243 0.00235 -2.95793 D10 0.01382 -0.00017 0.00000 -0.00124 -0.00124 0.01259 D11 -0.12796 0.00051 0.00000 0.05959 0.05946 -0.06850 D12 -2.28791 0.00049 0.00000 0.05610 0.05637 -2.23154 D13 1.95402 0.00073 0.00000 0.06206 0.06207 2.01609 D14 -1.28337 0.00096 0.00000 0.07013 0.07080 -1.21257 D15 2.02838 -0.00005 0.00000 0.05666 0.05632 2.08470 D16 -0.13157 -0.00006 0.00000 0.05318 0.05323 -0.07834 D17 -2.17283 0.00017 0.00000 0.05914 0.05893 -2.11390 D18 0.87297 0.00040 0.00000 0.06721 0.06766 0.94063 D19 -2.22997 -0.00014 0.00000 0.06248 0.06227 -2.16770 D20 1.89327 -0.00015 0.00000 0.05899 0.05918 1.95245 D21 -0.14799 0.00008 0.00000 0.06495 0.06488 -0.08311 D22 2.89781 0.00031 0.00000 0.07302 0.07361 2.97142 D23 0.65334 -0.00028 0.00000 -0.03707 -0.03677 0.61657 D24 -2.88429 0.00042 0.00000 -0.03236 -0.03204 -2.91633 D25 -1.11883 0.00107 0.00000 -0.02774 -0.02812 -1.14695 D26 2.81290 -0.00068 0.00000 -0.03664 -0.03656 2.77635 D27 -0.72472 0.00002 0.00000 -0.03194 -0.03182 -0.75655 D28 1.04073 0.00067 0.00000 -0.02732 -0.02791 1.01283 D29 -1.46599 0.00003 0.00000 -0.01831 -0.01811 -1.48410 D30 1.27956 0.00073 0.00000 -0.01361 -0.01337 1.26619 D31 3.04502 0.00138 0.00000 -0.00899 -0.00946 3.03556 D32 2.47633 -0.00020 0.00000 -0.01397 -0.01444 2.46189 D33 1.08005 -0.00056 0.00000 -0.07424 -0.07492 1.00513 D34 -1.90230 0.00008 0.00000 -0.04100 -0.04086 -1.94316 D35 2.98461 -0.00029 0.00000 -0.10127 -0.10134 2.88327 D36 -0.85860 -0.00025 0.00000 0.00871 0.00870 -0.84991 D37 -2.25488 -0.00061 0.00000 -0.05156 -0.05179 -2.30667 D38 -0.59637 0.00033 0.00000 -0.00326 -0.00287 -0.59923 D39 2.71607 0.00033 0.00000 -0.00533 -0.00513 2.71094 D40 2.95091 -0.00017 0.00000 -0.00350 -0.00324 2.94768 D41 -0.01984 -0.00016 0.00000 -0.00557 -0.00550 -0.02534 D42 1.14358 -0.00071 0.00000 0.00111 0.00135 1.14494 D43 -1.82717 -0.00070 0.00000 -0.00096 -0.00091 -1.82808 D44 1.13485 -0.00016 0.00000 0.03970 0.03967 1.17451 D45 -1.83591 -0.00016 0.00000 0.03763 0.03741 -1.79850 D46 1.19681 -0.00006 0.00000 -0.05060 -0.05062 1.14619 D47 3.12768 0.00020 0.00000 -0.04267 -0.04282 3.08486 D48 -0.89968 -0.00026 0.00000 -0.06006 -0.05968 -0.95935 D49 1.03119 0.00000 0.00000 -0.05213 -0.05187 0.97932 D50 -3.02076 -0.00062 0.00000 -0.06316 -0.06303 -3.08378 D51 -1.08989 -0.00036 0.00000 -0.05523 -0.05523 -1.14511 D52 -0.02508 -0.00017 0.00000 0.01193 0.01185 -0.01323 D53 -2.99933 -0.00025 0.00000 0.01506 0.01488 -2.98445 D54 2.94563 -0.00012 0.00000 0.01491 0.01500 2.96063 D55 -0.02862 -0.00021 0.00000 0.01803 0.01803 -0.01059 D56 0.01009 -0.00009 0.00000 -0.01150 -0.01151 -0.00142 D57 -2.65366 -0.00073 0.00000 -0.02321 -0.02324 -2.67690 D58 3.13889 0.00008 0.00000 -0.01003 -0.01001 3.12887 D59 0.47515 -0.00056 0.00000 -0.02173 -0.02175 0.45340 D60 0.00668 -0.00034 0.00000 0.00220 0.00222 0.00889 D61 -3.12480 -0.00048 0.00000 0.00104 0.00105 -3.12375 D62 1.78737 0.00000 0.00000 0.03964 0.03971 1.82708 D63 -0.02175 0.00046 0.00000 0.01558 0.01555 -0.00620 D64 -2.67549 -0.00009 0.00000 0.02105 0.02084 -2.65465 D65 -1.86823 0.00058 0.00000 0.05220 0.05231 -1.81592 D66 2.60583 0.00104 0.00000 0.02813 0.02815 2.63397 D67 -0.04791 0.00049 0.00000 0.03361 0.03344 -0.01447 D68 -1.92811 0.00130 0.00000 -0.01075 -0.01103 -1.93914 D69 1.21600 0.00120 0.00000 -0.00364 -0.00387 1.21213 D70 0.02667 -0.00068 0.00000 -0.01479 -0.01477 0.01191 D71 -3.11240 -0.00079 0.00000 -0.00769 -0.00761 -3.12001 D72 2.70154 0.00047 0.00000 -0.00774 -0.00770 2.69384 D73 -0.43753 0.00036 0.00000 -0.00063 -0.00054 -0.43807 D74 -1.47207 0.00214 0.00000 0.03633 0.03557 -1.43650 D75 -2.36434 0.00223 0.00000 0.03601 0.03694 -2.32740 D76 2.22311 0.00095 0.00000 0.03550 0.03472 2.25783 D77 1.33084 0.00104 0.00000 0.03518 0.03608 1.36693 D78 -0.02028 0.00064 0.00000 0.00756 0.00752 -0.01277 D79 3.11932 0.00073 0.00000 0.00193 0.00186 3.12117 Item Value Threshold Converged? Maximum Force 0.010708 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.157256 0.001800 NO RMS Displacement 0.041067 0.001200 NO Predicted change in Energy=-6.771098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505310 -1.112155 2.154542 2 6 0 0.770820 -0.512463 2.638083 3 6 0 0.713079 1.000869 2.807190 4 6 0 -0.581216 1.593755 2.366595 5 6 0 -1.764450 0.884827 2.564946 6 6 0 -1.722599 -0.509634 2.463662 7 1 0 1.567793 1.480638 2.259755 8 1 0 1.605537 -0.785374 1.939514 9 1 0 1.016850 -0.983563 3.630242 10 1 0 -0.471882 -2.183532 1.897351 11 1 0 -0.607125 2.689905 2.256585 12 1 0 -2.729833 1.408106 2.637655 13 1 0 -2.654723 -1.094884 2.465949 14 1 0 0.844434 1.252705 3.896181 15 6 0 -1.659539 -0.684299 -0.409842 16 6 0 -0.334930 -0.310106 0.160683 17 6 0 -0.320007 1.093304 0.276290 18 6 0 -1.629940 1.587627 -0.230028 19 8 0 -2.414246 0.485495 -0.624941 20 1 0 0.534326 -0.954293 0.006520 21 1 0 0.564714 1.733032 0.240582 22 8 0 -2.136143 2.688812 -0.375031 23 8 0 -2.194218 -1.736050 -0.722361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490620 0.000000 3 C 2.524934 1.523845 0.000000 4 C 2.715268 2.517511 1.490248 0.000000 5 C 2.396205 2.895748 2.492047 1.393544 0.000000 6 C 1.392975 2.499513 2.886548 2.395083 1.398760 7 H 3.321355 2.179621 1.122675 2.154634 3.398819 8 H 2.146787 1.122155 2.177156 3.259531 3.812813 9 H 2.123957 1.125543 2.169715 3.285299 3.515873 10 H 1.102322 2.210309 3.517436 3.807893 3.395768 11 H 3.804792 3.507055 2.213357 1.101961 2.166286 12 H 3.396118 3.992888 3.471056 2.173590 1.100488 13 H 2.171923 3.478963 3.981296 3.396775 2.172934 14 H 3.232287 2.168882 1.125423 2.118590 2.951913 15 C 2.844534 3.902053 4.338019 3.749789 3.364897 16 C 2.155872 2.720504 3.133844 2.924277 3.041689 17 C 2.902795 3.057197 2.735191 2.165192 2.714373 18 C 3.773565 4.289532 3.880557 2.800413 2.885118 19 O 3.731226 4.667750 4.671755 3.679338 3.279799 20 H 2.391602 2.678855 3.420287 3.647868 3.900292 21 H 3.592113 3.291312 2.673116 2.419191 3.398106 22 O 4.848268 5.270431 4.592793 3.336684 3.469292 23 O 3.393851 4.645556 5.329243 4.819857 4.226119 6 7 8 9 10 6 C 0.000000 7 H 3.850901 0.000000 8 H 3.380422 2.288840 0.000000 9 H 3.014979 2.872988 1.801220 0.000000 10 H 2.164934 4.209246 2.504455 2.580535 0.000000 11 H 3.394733 2.488494 4.132066 4.244831 4.888531 12 H 2.173136 4.314818 4.908583 4.554442 4.306537 13 H 1.100626 4.950300 4.303806 3.853364 2.504646 14 H 3.427478 1.803632 2.926019 2.258616 4.187570 15 C 2.879498 4.714804 4.023731 4.855398 2.996893 16 C 2.696136 3.351600 2.674982 3.784005 2.558221 17 C 3.053075 2.765493 3.162825 4.165280 3.659038 18 C 3.415122 4.054129 4.561399 5.340244 4.482018 19 O 3.317850 5.016813 4.934591 5.660135 4.154328 20 H 3.365855 3.474768 2.216414 3.655823 2.469559 21 H 3.899158 2.268684 3.211237 4.367391 4.377087 22 O 4.296423 4.703288 5.606001 6.282508 5.627897 23 O 3.446340 5.778652 4.735768 5.460983 3.166949 11 12 13 14 15 11 H 0.000000 12 H 2.508808 0.000000 13 H 4.308262 2.509996 0.000000 14 H 2.619320 3.792548 4.449813 0.000000 15 C 4.427490 3.848497 3.070691 5.344502 0.000000 16 C 3.669736 3.850092 3.363267 4.217490 1.490003 17 C 2.559910 3.388570 3.877328 3.805908 2.329162 18 C 2.905928 3.076622 3.938825 4.822893 2.279223 19 O 4.053184 3.405193 3.479803 5.625668 1.408641 20 H 4.432368 4.812332 4.029713 4.482908 2.249289 21 H 2.520532 4.087246 4.828472 3.697615 3.348708 22 O 3.043567 3.327004 4.759879 5.402730 3.406794 23 O 5.566153 4.632742 3.284581 6.284663 1.220544 16 17 18 19 20 16 C 0.000000 17 C 1.408243 0.000000 18 C 2.330472 1.488838 0.000000 19 O 2.360877 2.359552 1.409179 0.000000 20 H 1.092863 2.235021 3.346844 3.341528 0.000000 21 H 2.233866 1.092364 2.249250 3.343603 2.697670 22 O 3.539049 2.503640 1.220605 2.234816 4.533123 23 O 2.504003 3.537685 3.406997 2.234539 2.930421 21 22 23 21 H 0.000000 22 O 2.930380 0.000000 23 O 4.535801 4.438853 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 -1.312961 1.371012 0.255883 2 6 0 -2.392278 0.735737 -0.552479 3 6 0 -2.409465 -0.785592 -0.466635 4 6 0 -1.284441 -1.342918 0.336202 5 6 0 -0.826817 -0.646806 1.453329 6 6 0 -0.849650 0.751219 1.414149 7 1 0 -2.408214 -1.227790 -1.498554 8 1 0 -2.299808 1.055022 -1.624271 9 1 0 -3.377605 1.135374 -0.183337 10 1 0 -1.183095 2.457726 0.124348 11 1 0 -1.113824 -2.428565 0.255098 12 1 0 -0.314280 -1.171555 2.273705 13 1 0 -0.363593 1.337123 2.209035 14 1 0 -3.367409 -1.113627 0.024601 15 6 0 1.477461 1.127167 -0.239553 16 6 0 0.285703 0.710605 -1.030943 17 6 0 0.265400 -0.697492 -1.031085 18 6 0 1.447600 -1.151843 -0.248396 19 8 0 2.147986 -0.022791 0.221164 20 1 0 -0.112855 1.361919 -1.812794 21 1 0 -0.163231 -1.335275 -1.807466 22 8 0 1.916785 -2.238889 0.048374 23 8 0 1.972804 2.199569 0.067561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577065 0.8611558 0.6527483 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 468.8541943861 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008075 -0.001808 -0.000565 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513856763465E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.000064536 0.000409970 0.000106040 2 6 0.000601697 0.000273182 -0.000066479 3 6 -0.000371802 -0.001088931 -0.001013332 4 6 0.000208815 -0.000137992 -0.000406134 5 6 0.000203697 -0.002010931 -0.000226016 6 6 -0.000657381 0.002193509 0.000389216 7 1 -0.000457627 -0.000160210 0.000162828 8 1 0.000686058 -0.000201780 0.000118958 9 1 -0.000156937 -0.000102075 0.000107305 10 1 0.000023604 -0.000081853 -0.000049058 11 1 0.000039774 0.000221132 0.000049137 12 1 0.000014245 -0.000026104 -0.000031756 13 1 -0.000014819 0.000047286 0.000017117 14 1 0.000331059 0.000400812 0.000298906 15 6 -0.000009393 -0.000115782 -0.000059656 16 6 -0.000067689 -0.000561681 0.000205485 17 6 -0.000797653 0.001162301 0.000132300 18 6 0.000048523 -0.000264998 -0.000283703 19 8 -0.000066508 -0.000066621 -0.000084147 20 1 0.000226980 -0.000044382 -0.000166370 21 1 0.000267889 0.000083296 0.000730837 22 8 -0.000011782 0.000092890 0.000065843 23 8 0.000023785 -0.000021040 0.000002677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193509 RMS 0.000500090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200935 RMS 0.000246893 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 20 21 24 25 28 29 32 33 34 35 38 39 40 43 44 47 48 49 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 --- -0.02996 0.00069 0.00492 0.00900 0.01138 Eigenvalues --- 0.01260 0.01385 0.01496 0.01776 0.02221 Eigenvalues --- 0.02544 0.02665 0.02730 0.03084 0.03169 Eigenvalues --- 0.03657 0.04102 0.04560 0.04819 0.05807 Eigenvalues --- 0.06019 0.06815 0.07154 0.07324 0.08016 Eigenvalues --- 0.08221 0.09258 0.10326 0.10576 0.11148 Eigenvalues --- 0.11324 0.12278 0.13008 0.15276 0.16491 Eigenvalues --- 0.17332 0.18774 0.18993 0.26394 0.29137 Eigenvalues --- 0.29952 0.30262 0.31080 0.32844 0.33962 Eigenvalues --- 0.34057 0.35326 0.36066 0.36703 0.36848 Eigenvalues --- 0.38280 0.38424 0.41549 0.42937 0.48897 Eigenvalues --- 0.49449 0.51731 0.68554 0.76642 0.81275 Eigenvalues --- 1.17761 1.19924 1.25750 Eigenvectors required to have negative eigenvalues: R13 D7 D1 D3 D64 1 -0.31112 0.26862 -0.22959 -0.21189 0.20957 D23 D2 D38 D29 D8 1 0.20584 -0.19215 -0.18999 0.18928 0.18887 RFO step: Lambda0=9.616440396D-07 Lambda=-3.36094563D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05261778 RMS(Int)= 0.00162967 Iteration 2 RMS(Cart)= 0.00207914 RMS(Int)= 0.00038524 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00038524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81686 0.00033 0.00000 -0.00064 -0.00056 2.81630 R2 2.63234 0.00052 0.00000 -0.00119 -0.00085 2.63150 R3 2.08309 0.00009 0.00000 0.00029 0.00029 2.08338 R4 2.87965 -0.00037 0.00000 -0.00390 -0.00431 2.87534 R5 2.12057 0.00049 0.00000 0.00313 0.00313 2.12370 R6 2.12697 0.00010 0.00000 0.00176 0.00176 2.12872 R7 2.81616 0.00015 0.00000 0.00179 0.00110 2.81727 R8 2.12155 -0.00050 0.00000 -0.00265 -0.00265 2.11890 R9 2.12674 0.00042 0.00000 0.00458 0.00458 2.13132 R10 5.05146 -0.00022 0.00000 0.01051 0.01006 5.06152 R11 2.63342 -0.00014 0.00000 -0.00179 -0.00175 2.63167 R12 2.08240 0.00023 0.00000 0.00147 0.00178 2.08419 R13 4.09162 0.00003 0.00000 -0.00578 -0.00577 4.08585 R14 4.57161 -0.00022 0.00000 -0.04022 -0.04011 4.53150 R15 2.64327 -0.00220 0.00000 -0.00750 -0.00709 2.63618 R16 2.07962 -0.00003 0.00000 0.00043 0.00043 2.08005 R17 2.07988 -0.00001 0.00000 0.00044 0.00044 2.08032 R18 4.76312 -0.00018 0.00000 -0.07768 -0.07748 4.68564 R19 2.81570 0.00000 0.00000 -0.00287 -0.00286 2.81283 R20 2.66195 0.00010 0.00000 0.00129 0.00130 2.66324 R21 2.30649 0.00001 0.00000 0.00005 0.00005 2.30654 R22 2.66119 0.00061 0.00000 0.00007 0.00007 2.66126 R23 2.06521 0.00023 0.00000 0.00025 0.00025 2.06547 R24 2.81350 0.00002 0.00000 0.00144 0.00143 2.81492 R25 2.06427 0.00033 0.00000 0.00205 0.00248 2.06675 R26 2.66296 0.00022 0.00000 -0.00076 -0.00077 2.66220 R27 2.30661 0.00008 0.00000 -0.00002 -0.00002 2.30659 A1 2.09686 0.00031 0.00000 -0.00097 -0.00115 2.09571 A2 2.02722 -0.00020 0.00000 0.00156 0.00162 2.02884 A3 2.09287 -0.00012 0.00000 0.00005 0.00024 2.09311 A4 1.98569 -0.00075 0.00000 -0.00792 -0.00928 1.97641 A5 1.91456 0.00044 0.00000 0.01500 0.01530 1.92986 A6 1.88041 0.00011 0.00000 -0.00798 -0.00740 1.87301 A7 1.91643 0.00024 0.00000 0.00374 0.00435 1.92078 A8 1.90300 0.00020 0.00000 0.00360 0.00366 1.90666 A9 1.85914 -0.00020 0.00000 -0.00676 -0.00693 1.85221 A10 1.97708 0.00026 0.00000 0.01223 0.01167 1.98875 A11 1.91924 0.00001 0.00000 -0.00358 -0.00228 1.91696 A12 1.90200 -0.00005 0.00000 0.00282 0.00264 1.90465 A13 1.73915 0.00029 0.00000 0.07506 0.07444 1.81359 A14 1.92520 -0.00011 0.00000 -0.00467 -0.00573 1.91947 A15 1.87384 -0.00009 0.00000 0.00208 0.00281 1.87664 A16 1.86225 -0.00005 0.00000 -0.00997 -0.01035 1.85190 A17 0.99681 -0.00012 0.00000 -0.03250 -0.03089 0.96592 A18 2.63471 -0.00026 0.00000 -0.08055 -0.07987 2.55484 A19 2.08629 -0.00005 0.00000 0.00659 0.00615 2.09244 A20 2.03273 0.00011 0.00000 -0.00170 -0.00166 2.03108 A21 1.65961 0.00003 0.00000 -0.00189 -0.00227 1.65733 A22 2.09473 -0.00010 0.00000 -0.00109 -0.00074 2.09399 A23 1.69337 0.00009 0.00000 -0.00932 -0.00878 1.68459 A24 2.16105 0.00020 0.00000 -0.00610 -0.00637 2.15468 A25 1.70760 -0.00004 0.00000 0.00185 0.00165 1.70924 A26 2.06173 0.00023 0.00000 0.00301 0.00246 2.06419 A27 2.10872 -0.00012 0.00000 -0.00270 -0.00241 2.10631 A28 2.10025 -0.00011 0.00000 -0.00024 0.00002 2.10028 A29 2.06397 0.00002 0.00000 0.00106 0.00080 2.06477 A30 2.10662 0.00006 0.00000 -0.00046 -0.00035 2.10627 A31 2.09974 -0.00008 0.00000 -0.00059 -0.00046 2.09928 A32 1.90309 -0.00005 0.00000 -0.00103 -0.00102 1.90207 A33 2.35165 -0.00001 0.00000 0.00093 0.00093 2.35258 A34 2.02840 0.00006 0.00000 0.00011 0.00011 2.02850 A35 1.86620 0.00006 0.00000 0.00317 0.00312 1.86933 A36 2.10025 0.00000 0.00000 0.00466 0.00464 2.10489 A37 2.20257 -0.00009 0.00000 0.00042 0.00034 2.20291 A38 1.88422 0.00011 0.00000 -0.00771 -0.00794 1.87628 A39 1.71674 0.00024 0.00000 0.03408 0.03421 1.75095 A40 1.86883 -0.00014 0.00000 -0.00313 -0.00311 1.86572 A41 2.20127 -0.00016 0.00000 -0.00058 -0.00114 2.20013 A42 2.10254 0.00027 0.00000 0.00276 0.00327 2.10581 A43 1.90214 0.00003 0.00000 0.00155 0.00152 1.90367 A44 2.35296 -0.00008 0.00000 -0.00244 -0.00242 2.35054 A45 2.02805 0.00005 0.00000 0.00090 0.00091 2.02896 A46 1.88442 0.00010 0.00000 -0.00048 -0.00048 1.88394 A47 0.87867 0.00014 0.00000 0.00546 0.00529 0.88396 A48 1.42342 0.00015 0.00000 -0.00908 -0.00955 1.41388 A49 1.38944 0.00009 0.00000 0.03441 0.03428 1.42372 D1 -0.51260 0.00007 0.00000 -0.05607 -0.05563 -0.56823 D2 -2.66682 -0.00003 0.00000 -0.06672 -0.06630 -2.73312 D3 1.59927 -0.00008 0.00000 -0.06220 -0.06198 1.53729 D4 3.01213 0.00010 0.00000 -0.05787 -0.05768 2.95445 D5 0.85791 0.00000 0.00000 -0.06852 -0.06835 0.78956 D6 -1.15919 -0.00005 0.00000 -0.06401 -0.06403 -1.22322 D7 0.58118 0.00013 0.00000 0.00290 0.00289 0.58408 D8 -2.73148 0.00011 0.00000 0.00291 0.00276 -2.72872 D9 -2.95793 0.00008 0.00000 0.00509 0.00530 -2.95263 D10 0.01259 0.00006 0.00000 0.00510 0.00517 0.01776 D11 -0.06850 -0.00004 0.00000 0.08371 0.08341 0.01491 D12 -2.23154 -0.00010 0.00000 0.08366 0.08417 -2.14737 D13 2.01609 -0.00002 0.00000 0.09608 0.09640 2.11249 D14 -1.21257 -0.00013 0.00000 0.07333 0.07332 -1.13925 D15 2.08470 0.00017 0.00000 0.10049 0.10005 2.18475 D16 -0.07834 0.00011 0.00000 0.10044 0.10081 0.02247 D17 -2.11390 0.00019 0.00000 0.11285 0.11304 -2.00086 D18 0.94063 0.00007 0.00000 0.09010 0.08996 1.03059 D19 -2.16770 0.00017 0.00000 0.09653 0.09627 -2.07142 D20 1.95245 0.00011 0.00000 0.09648 0.09703 2.04948 D21 -0.08311 0.00019 0.00000 0.10889 0.10926 0.02615 D22 2.97142 0.00008 0.00000 0.08614 0.08618 3.05760 D23 0.61657 -0.00002 0.00000 -0.07140 -0.07149 0.54507 D24 -2.91633 -0.00013 0.00000 -0.06151 -0.06145 -2.97778 D25 -1.14695 -0.00013 0.00000 -0.06073 -0.06109 -1.20805 D26 2.77635 0.00010 0.00000 -0.07071 -0.07035 2.70600 D27 -0.75655 -0.00001 0.00000 -0.06082 -0.06031 -0.81685 D28 1.01283 -0.00001 0.00000 -0.06004 -0.05995 0.95288 D29 -1.48410 -0.00006 0.00000 -0.08385 -0.08406 -1.56816 D30 1.26619 -0.00017 0.00000 -0.07397 -0.07402 1.19217 D31 3.03556 -0.00017 0.00000 -0.07319 -0.07367 2.96190 D32 2.46189 0.00013 0.00000 -0.01504 -0.01564 2.44625 D33 1.00513 0.00015 0.00000 -0.06690 -0.06751 0.93762 D34 -1.94316 -0.00004 0.00000 -0.06530 -0.06647 -2.00962 D35 2.88327 -0.00002 0.00000 -0.11717 -0.11833 2.76494 D36 -0.84991 -0.00002 0.00000 -0.03473 -0.03412 -0.88403 D37 -2.30667 0.00000 0.00000 -0.08660 -0.08599 -2.39266 D38 -0.59923 0.00002 0.00000 0.01866 0.01892 -0.58032 D39 2.71094 0.00001 0.00000 0.01820 0.01841 2.72935 D40 2.94768 0.00009 0.00000 0.00847 0.00864 2.95632 D41 -0.02534 0.00007 0.00000 0.00801 0.00814 -0.01720 D42 1.14494 0.00010 0.00000 0.01237 0.01234 1.15727 D43 -1.82808 0.00008 0.00000 0.01191 0.01183 -1.81625 D44 1.17451 0.00006 0.00000 0.04352 0.04323 1.21774 D45 -1.79850 0.00004 0.00000 0.04307 0.04272 -1.75578 D46 1.14619 -0.00018 0.00000 -0.06281 -0.06271 1.08348 D47 3.08486 -0.00020 0.00000 -0.05463 -0.05456 3.03030 D48 -0.95935 -0.00015 0.00000 -0.06754 -0.06704 -1.02640 D49 0.97932 -0.00017 0.00000 -0.05936 -0.05889 0.92043 D50 -3.08378 -0.00007 0.00000 -0.06462 -0.06458 3.13482 D51 -1.14511 -0.00008 0.00000 -0.05643 -0.05643 -1.20154 D52 -0.01323 0.00007 0.00000 0.01888 0.01867 0.00544 D53 -2.98445 0.00007 0.00000 0.01885 0.01879 -2.96566 D54 2.96063 0.00008 0.00000 0.01908 0.01893 2.97956 D55 -0.01059 0.00008 0.00000 0.01905 0.01905 0.00847 D56 -0.00142 0.00002 0.00000 -0.00650 -0.00652 -0.00794 D57 -2.67690 0.00012 0.00000 -0.02204 -0.02210 -2.69900 D58 3.12887 -0.00003 0.00000 -0.00432 -0.00430 3.12457 D59 0.45340 0.00006 0.00000 -0.01986 -0.01989 0.43351 D60 0.00889 0.00001 0.00000 0.00101 0.00102 0.00991 D61 -3.12375 0.00005 0.00000 -0.00072 -0.00074 -3.12449 D62 1.82708 0.00022 0.00000 0.04297 0.04300 1.87009 D63 -0.00620 -0.00005 0.00000 0.00901 0.00901 0.00281 D64 -2.65465 -0.00006 0.00000 0.01028 0.01013 -2.64452 D65 -1.81592 0.00015 0.00000 0.06123 0.06128 -1.75465 D66 2.63397 -0.00011 0.00000 0.02727 0.02729 2.66126 D67 -0.01447 -0.00013 0.00000 0.02854 0.02841 0.01393 D68 -1.93914 -0.00012 0.00000 -0.01277 -0.01267 -1.95182 D69 1.21213 -0.00012 0.00000 -0.01462 -0.01450 1.19763 D70 0.01191 0.00005 0.00000 -0.00873 -0.00872 0.00319 D71 -3.12001 0.00006 0.00000 -0.01058 -0.01054 -3.13055 D72 2.69384 -0.00007 0.00000 -0.01091 -0.01112 2.68272 D73 -0.43807 -0.00007 0.00000 -0.01276 -0.01294 -0.45102 D74 -1.43650 0.00010 0.00000 0.04098 0.04035 -1.39615 D75 -2.32740 -0.00002 0.00000 0.03584 0.03629 -2.29111 D76 2.25783 0.00020 0.00000 0.04403 0.04342 2.30125 D77 1.36693 0.00008 0.00000 0.03889 0.03936 1.40629 D78 -0.01277 -0.00004 0.00000 0.00460 0.00460 -0.00817 D79 3.12117 -0.00004 0.00000 0.00604 0.00602 3.12720 Item Value Threshold Converged? Maximum Force 0.002201 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.193763 0.001800 NO RMS Displacement 0.052392 0.001200 NO Predicted change in Energy=-2.180649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528821 -1.109517 2.153455 2 6 0 0.752331 -0.543667 2.662892 3 6 0 0.735175 0.973497 2.777264 4 6 0 -0.559712 1.595751 2.378953 5 6 0 -1.751943 0.903584 2.576132 6 6 0 -1.736541 -0.486231 2.456867 7 1 0 1.572160 1.410113 2.172224 8 1 0 1.612782 -0.871830 2.018773 9 1 0 0.935102 -0.990668 3.680597 10 1 0 -0.514790 -2.176800 1.877472 11 1 0 -0.568691 2.695188 2.292045 12 1 0 -2.707159 1.443576 2.662976 13 1 0 -2.680478 -1.052459 2.440740 14 1 0 0.937339 1.265741 3.847668 15 6 0 -1.609766 -0.699140 -0.426112 16 6 0 -0.308393 -0.270313 0.155379 17 6 0 -0.351277 1.132010 0.277443 18 6 0 -1.683113 1.569911 -0.225891 19 8 0 -2.415556 0.438117 -0.634806 20 1 0 0.588928 -0.879704 0.020840 21 1 0 0.507889 1.807827 0.242253 22 8 0 -2.238678 2.648802 -0.356994 23 8 0 -2.095395 -1.771063 -0.750049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490323 0.000000 3 C 2.515109 1.521566 0.000000 4 C 2.714825 2.525705 1.490832 0.000000 5 C 2.393169 2.893692 2.496217 1.392620 0.000000 6 C 1.392527 2.498045 2.888397 2.392832 1.395007 7 H 3.280703 2.174886 1.121272 2.149902 3.386647 8 H 2.158957 1.123813 2.179619 3.307327 3.845012 9 H 2.118810 1.126472 2.171158 3.258574 3.468176 10 H 1.102478 2.211246 3.506624 3.806001 3.392262 11 H 3.807437 3.517500 2.213531 1.102904 2.165788 12 H 3.394563 3.989638 3.476161 2.171487 1.100714 13 H 2.171501 3.477413 3.985528 3.393300 2.169473 14 H 3.265247 2.170687 1.127848 2.123015 2.996698 15 C 2.826839 3.891738 4.307909 3.773265 3.406231 16 C 2.178338 2.736326 3.083890 2.913698 3.053181 17 C 2.928376 3.117084 2.730313 2.162139 2.701484 18 C 3.764706 4.329396 3.901636 2.836883 2.880983 19 O 3.705312 4.676988 4.675035 3.723844 3.311671 20 H 2.418723 2.668344 3.324698 3.606653 3.897346 21 H 3.638455 3.383603 2.678440 2.397964 3.372163 22 O 4.832280 5.315798 4.634007 3.378351 3.447598 23 O 3.364838 4.611314 5.290243 4.846072 4.281959 6 7 8 9 10 6 C 0.000000 7 H 3.824218 0.000000 8 H 3.399790 2.287458 0.000000 9 H 2.981551 2.905991 1.798620 0.000000 10 H 2.164810 4.160311 2.499895 2.600069 0.000000 11 H 3.393003 2.499803 4.190122 4.216041 4.889893 12 H 2.169962 4.307497 4.943480 4.497462 4.304722 13 H 1.100860 4.921514 4.317727 3.822758 2.504321 14 H 3.486168 1.797486 2.893146 2.262587 4.223914 15 C 2.893609 4.617895 4.048716 4.840083 2.947703 16 C 2.717181 3.229238 2.743168 3.806882 2.577381 17 C 3.047548 2.714249 3.302292 4.212124 3.679002 18 C 3.380498 4.046393 4.675846 5.354649 4.452747 19 O 3.297563 4.972532 4.998494 5.647215 4.094172 20 H 3.390701 3.292181 2.245010 3.677767 2.519471 21 H 3.899318 2.239562 3.399613 4.453795 4.426857 22 O 4.242451 4.738542 5.733486 6.294503 5.590266 23 O 3.473310 5.666614 4.714400 5.424348 3.093025 11 12 13 14 15 11 H 0.000000 12 H 2.505428 0.000000 13 H 4.304256 2.506051 0.000000 14 H 2.594495 3.836337 4.521294 0.000000 15 C 4.471430 3.916372 3.080601 5.349178 0.000000 16 C 3.664327 3.870341 3.385471 4.188593 1.488488 17 C 2.559183 3.367198 3.857063 3.798016 2.330643 18 C 2.974590 3.067602 3.870721 4.853161 2.279048 19 O 4.131796 3.459963 3.427971 5.658572 1.409328 20 H 4.390707 4.821069 4.071214 4.401015 2.250917 21 H 2.479532 4.040929 4.814589 3.671144 3.349038 22 O 3.131840 3.285158 4.660670 5.447855 3.407202 23 O 5.615386 4.728309 3.322628 6.289567 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.408279 0.000000 18 C 2.328443 1.489593 0.000000 19 O 2.359322 2.361129 1.408773 0.000000 20 H 1.092997 2.235358 3.350173 3.345661 0.000000 21 H 2.234397 1.093678 2.253054 3.345424 2.697853 22 O 3.536914 2.503088 1.220593 2.235082 4.537452 23 O 2.503083 3.539141 3.406879 2.235232 2.931617 21 22 23 21 H 0.000000 22 O 2.934275 0.000000 23 O 4.535438 4.439621 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 -1.300994 1.349254 0.324785 2 6 0 -2.405852 0.775602 -0.494529 3 6 0 -2.399623 -0.745539 -0.529984 4 6 0 -1.307529 -1.365085 0.273803 5 6 0 -0.843759 -0.727863 1.421956 6 6 0 -0.837317 0.666912 1.446634 7 1 0 -2.342741 -1.101097 -1.591867 8 1 0 -2.375755 1.185545 -1.540471 9 1 0 -3.375751 1.132560 -0.046406 10 1 0 -1.144969 2.437286 0.239355 11 1 0 -1.164705 -2.451765 0.150817 12 1 0 -0.347714 -1.300331 2.220574 13 1 0 -0.328952 1.205320 2.261235 14 1 0 -3.379540 -1.128700 -0.123793 15 6 0 1.460201 1.146318 -0.245866 16 6 0 0.276266 0.703035 -1.031611 17 6 0 0.283666 -0.705224 -1.032920 18 6 0 1.472149 -1.132698 -0.243199 19 8 0 2.152470 0.010609 0.220109 20 1 0 -0.152101 1.347311 -1.803657 21 1 0 -0.128221 -1.350417 -1.814079 22 8 0 1.956585 -2.210336 0.063178 23 8 0 1.935595 2.229229 0.055948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573226 0.8587009 0.6514670 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 468.6298325729 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011461 0.000251 -0.003378 Ang= -1.37 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) = -0.514516903866E-01 A.U. after 15 cycles NFock= 14 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 -0.000066203 -0.000895597 0.000373182 2 6 -0.000717400 -0.000449647 -0.000211776 3 6 0.001011063 0.001759609 0.001259259 4 6 -0.000358199 -0.000344309 0.001331403 5 6 0.000267765 0.003996436 0.000390106 6 6 0.001089709 -0.004078432 -0.000739028 7 1 0.000638929 0.000428016 -0.000731604 8 1 -0.001290981 0.000281413 -0.000045767 9 1 -0.000071886 0.000253790 0.000093418 10 1 0.000044033 0.000206023 -0.000307528 11 1 0.000200584 -0.000464578 0.000126620 12 1 -0.000089060 0.000073241 -0.000110671 13 1 0.000049397 -0.000088581 0.000064255 14 1 -0.000624114 -0.000406408 -0.000728407 15 6 0.000038208 0.000104281 0.000232896 16 6 0.000159621 0.001231358 -0.000544720 17 6 0.000753590 -0.002034881 -0.001453637 18 6 -0.000195468 0.000465445 0.000234184 19 8 0.000137706 0.000123290 -0.000029780 20 1 -0.000357879 0.000017440 0.000738989 21 1 -0.000563743 -0.000129503 0.000284976 22 8 -0.000015179 -0.000064077 -0.000166259 23 8 -0.000040495 0.000015670 -0.000060111 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078432 RMS 0.000922207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004067167 RMS 0.000451014 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 19 20 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 46 47 48 49 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 --- -0.03390 0.00115 0.00401 0.00804 0.01147 Eigenvalues --- 0.01307 0.01382 0.01477 0.01827 0.02155 Eigenvalues --- 0.02455 0.02656 0.02725 0.03026 0.03128 Eigenvalues --- 0.03715 0.04198 0.04573 0.04820 0.05800 Eigenvalues --- 0.06037 0.06832 0.07152 0.07424 0.08100 Eigenvalues --- 0.08240 0.09275 0.10388 0.10579 0.11152 Eigenvalues --- 0.11333 0.12344 0.13036 0.15281 0.16589 Eigenvalues --- 0.17349 0.18812 0.18945 0.26435 0.29166 Eigenvalues --- 0.29979 0.30283 0.31065 0.32911 0.33983 Eigenvalues --- 0.34087 0.35348 0.36112 0.36713 0.36856 Eigenvalues --- 0.38333 0.38481 0.41551 0.42937 0.49177 Eigenvalues --- 0.49554 0.51747 0.68708 0.76661 0.81293 Eigenvalues --- 1.17696 1.19913 1.25486 Eigenvectors required to have negative eigenvalues: R13 D7 D1 D3 D59 1 0.30167 -0.27167 0.24320 0.21840 -0.20801 D8 D66 D57 D23 D2 1 -0.20259 0.19623 -0.19580 -0.19007 0.18945 RFO step: Lambda0=2.919924865D-05 Lambda=-1.32814442D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01465958 RMS(Int)= 0.00010832 Iteration 2 RMS(Cart)= 0.00014542 RMS(Int)= 0.00002201 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81630 -0.00054 0.00000 0.00053 0.00053 2.81684 R2 2.63150 -0.00098 0.00000 0.00103 0.00105 2.63255 R3 2.08338 -0.00012 0.00000 -0.00024 -0.00024 2.08315 R4 2.87534 0.00074 0.00000 0.00281 0.00279 2.87813 R5 2.12370 -0.00104 0.00000 -0.00285 -0.00285 2.12084 R6 2.12872 -0.00003 0.00000 -0.00062 -0.00062 2.12811 R7 2.81727 -0.00045 0.00000 -0.00036 -0.00037 2.81690 R8 2.11890 0.00104 0.00000 0.00224 0.00224 2.12114 R9 2.13132 -0.00091 0.00000 -0.00342 -0.00342 2.12791 R10 5.06152 -0.00022 0.00000 -0.02037 -0.02037 5.04115 R11 2.63167 -0.00030 0.00000 0.00101 0.00101 2.63268 R12 2.08419 -0.00039 0.00000 -0.00107 -0.00104 2.08315 R13 4.08585 0.00055 0.00000 -0.00042 -0.00043 4.08542 R14 4.53150 0.00018 0.00000 0.00278 0.00276 4.53426 R15 2.63618 0.00407 0.00000 0.00417 0.00419 2.64037 R16 2.08005 0.00010 0.00000 -0.00016 -0.00016 2.07989 R17 2.08032 0.00000 0.00000 -0.00044 -0.00044 2.07988 R18 4.68564 0.00010 0.00000 0.01848 0.01847 4.70410 R19 2.81283 -0.00002 0.00000 0.00133 0.00133 2.81416 R20 2.66324 -0.00011 0.00000 -0.00067 -0.00067 2.66257 R21 2.30654 0.00002 0.00000 0.00001 0.00001 2.30655 R22 2.66126 -0.00124 0.00000 0.00050 0.00050 2.66177 R23 2.06547 -0.00039 0.00000 -0.00014 -0.00014 2.06533 R24 2.81492 0.00022 0.00000 -0.00051 -0.00051 2.81441 R25 2.06675 -0.00039 0.00000 -0.00144 -0.00141 2.06534 R26 2.66220 -0.00031 0.00000 0.00032 0.00031 2.66251 R27 2.30659 -0.00003 0.00000 -0.00004 -0.00004 2.30654 A1 2.09571 -0.00061 0.00000 -0.00328 -0.00328 2.09243 A2 2.02884 0.00039 0.00000 0.00039 0.00038 2.02921 A3 2.09311 0.00027 0.00000 0.00099 0.00098 2.09409 A4 1.97641 0.00130 0.00000 0.00559 0.00554 1.98195 A5 1.92986 -0.00082 0.00000 -0.00865 -0.00863 1.92123 A6 1.87301 -0.00022 0.00000 0.00195 0.00197 1.87499 A7 1.92078 -0.00031 0.00000 -0.00178 -0.00175 1.91903 A8 1.90666 -0.00041 0.00000 -0.00302 -0.00303 1.90364 A9 1.85221 0.00042 0.00000 0.00613 0.00613 1.85834 A10 1.98875 -0.00044 0.00000 -0.00701 -0.00702 1.98173 A11 1.91696 0.00011 0.00000 0.00132 0.00136 1.91831 A12 1.90465 0.00016 0.00000 -0.00088 -0.00091 1.90374 A13 1.81359 -0.00035 0.00000 -0.01877 -0.01881 1.79478 A14 1.91947 0.00010 0.00000 0.00229 0.00225 1.92172 A15 1.87664 -0.00001 0.00000 -0.00119 -0.00121 1.87544 A16 1.85190 0.00012 0.00000 0.00635 0.00635 1.85825 A17 0.96592 -0.00001 0.00000 0.00348 0.00359 0.96951 A18 2.55484 0.00023 0.00000 0.02050 0.02056 2.57539 A19 2.09244 0.00017 0.00000 0.00074 0.00071 2.09315 A20 2.03108 -0.00031 0.00000 -0.00232 -0.00231 2.02877 A21 1.65733 -0.00004 0.00000 -0.00166 -0.00167 1.65566 A22 2.09399 0.00017 0.00000 -0.00016 -0.00017 2.09383 A23 1.68459 -0.00006 0.00000 0.00405 0.00408 1.68866 A24 2.15468 -0.00017 0.00000 0.00445 0.00441 2.15909 A25 1.70924 0.00000 0.00000 0.00207 0.00205 1.71130 A26 2.06419 -0.00030 0.00000 -0.00098 -0.00102 2.06317 A27 2.10631 0.00014 0.00000 0.00074 0.00076 2.10707 A28 2.10028 0.00016 0.00000 -0.00008 -0.00006 2.10021 A29 2.06477 -0.00008 0.00000 -0.00166 -0.00167 2.06311 A30 2.10627 -0.00008 0.00000 0.00088 0.00088 2.10715 A31 2.09928 0.00017 0.00000 0.00095 0.00096 2.10024 A32 1.90207 0.00006 0.00000 0.00066 0.00066 1.90273 A33 2.35258 0.00004 0.00000 -0.00053 -0.00053 2.35204 A34 2.02850 -0.00010 0.00000 -0.00013 -0.00014 2.02837 A35 1.86933 0.00001 0.00000 -0.00177 -0.00178 1.86754 A36 2.10489 0.00000 0.00000 -0.00143 -0.00145 2.10344 A37 2.20291 0.00011 0.00000 -0.00141 -0.00143 2.20148 A38 1.87628 -0.00025 0.00000 0.00074 0.00072 1.87700 A39 1.75095 0.00012 0.00000 -0.00432 -0.00431 1.74664 A40 1.86572 0.00020 0.00000 0.00163 0.00163 1.86735 A41 2.20013 0.00023 0.00000 0.00197 0.00196 2.20209 A42 2.10581 -0.00034 0.00000 -0.00327 -0.00326 2.10255 A43 1.90367 -0.00011 0.00000 -0.00090 -0.00091 1.90276 A44 2.35054 0.00017 0.00000 0.00146 0.00146 2.35200 A45 2.02896 -0.00006 0.00000 -0.00057 -0.00057 2.02839 A46 1.88394 -0.00016 0.00000 0.00040 0.00040 1.88434 A47 0.88396 -0.00023 0.00000 -0.00010 -0.00012 0.88384 A48 1.41388 0.00020 0.00000 0.00739 0.00738 1.42126 A49 1.42372 0.00016 0.00000 -0.00691 -0.00692 1.41680 D1 -0.56823 -0.00007 0.00000 0.00302 0.00304 -0.56519 D2 -2.73312 0.00001 0.00000 0.00789 0.00791 -2.72521 D3 1.53729 0.00006 0.00000 0.00403 0.00404 1.54133 D4 2.95445 -0.00028 0.00000 0.00807 0.00808 2.96253 D5 0.78956 -0.00021 0.00000 0.01294 0.01295 0.80251 D6 -1.22322 -0.00015 0.00000 0.00908 0.00908 -1.21414 D7 0.58408 -0.00033 0.00000 0.00525 0.00526 0.58933 D8 -2.72872 -0.00023 0.00000 0.00652 0.00651 -2.72220 D9 -2.95263 -0.00009 0.00000 -0.00017 -0.00015 -2.95278 D10 0.01776 0.00001 0.00000 0.00111 0.00111 0.01887 D11 0.01491 0.00019 0.00000 -0.01229 -0.01229 0.00262 D12 -2.14737 0.00030 0.00000 -0.01119 -0.01117 -2.15854 D13 2.11249 0.00000 0.00000 -0.01906 -0.01905 2.09343 D14 -1.13925 0.00020 0.00000 -0.01246 -0.01249 -1.15174 D15 2.18475 -0.00017 0.00000 -0.02092 -0.02091 2.16384 D16 0.02247 -0.00006 0.00000 -0.01981 -0.01979 0.00268 D17 -2.00086 -0.00036 0.00000 -0.02768 -0.02768 -2.02854 D18 1.03059 -0.00017 0.00000 -0.02109 -0.02112 1.00947 D19 -2.07142 -0.00008 0.00000 -0.01628 -0.01627 -2.08769 D20 2.04948 0.00003 0.00000 -0.01517 -0.01514 2.03434 D21 0.02615 -0.00027 0.00000 -0.02304 -0.02303 0.00312 D22 3.05760 -0.00008 0.00000 -0.01645 -0.01647 3.04113 D23 0.54507 -0.00005 0.00000 0.01603 0.01602 0.56109 D24 -2.97778 0.00008 0.00000 0.01111 0.01109 -2.96668 D25 -1.20805 0.00001 0.00000 0.01215 0.01211 -1.19593 D26 2.70600 -0.00015 0.00000 0.01439 0.01440 2.72039 D27 -0.81685 -0.00002 0.00000 0.00947 0.00948 -0.80738 D28 0.95288 -0.00009 0.00000 0.01051 0.01049 0.96337 D29 -1.56816 0.00003 0.00000 0.02244 0.02243 -1.54574 D30 1.19217 0.00016 0.00000 0.01752 0.01751 1.20968 D31 2.96190 0.00009 0.00000 0.01856 0.01853 2.98043 D32 2.44625 -0.00023 0.00000 0.00002 -0.00002 2.44623 D33 0.93762 -0.00030 0.00000 0.01498 0.01494 0.95256 D34 -2.00962 0.00013 0.00000 0.01408 0.01406 -1.99556 D35 2.76494 0.00007 0.00000 0.02904 0.02901 2.79395 D36 -0.88403 0.00004 0.00000 0.00547 0.00548 -0.87855 D37 -2.39266 -0.00002 0.00000 0.02042 0.02043 -2.37222 D38 -0.58032 0.00005 0.00000 -0.00788 -0.00788 -0.58819 D39 2.72935 0.00003 0.00000 -0.00574 -0.00574 2.72361 D40 2.95632 0.00001 0.00000 -0.00232 -0.00232 2.95400 D41 -0.01720 0.00000 0.00000 -0.00018 -0.00018 -0.01738 D42 1.15727 0.00000 0.00000 -0.00723 -0.00723 1.15004 D43 -1.81625 -0.00001 0.00000 -0.00510 -0.00509 -1.82134 D44 1.21774 -0.00004 0.00000 -0.01664 -0.01668 1.20106 D45 -1.75578 -0.00005 0.00000 -0.01451 -0.01455 -1.77032 D46 1.08348 0.00035 0.00000 0.02165 0.02164 1.10512 D47 3.03030 0.00054 0.00000 0.02190 0.02189 3.05219 D48 -1.02640 0.00020 0.00000 0.02052 0.02054 -1.00586 D49 0.92043 0.00039 0.00000 0.02077 0.02079 0.94122 D50 3.13482 0.00003 0.00000 0.01929 0.01929 -3.12908 D51 -1.20154 0.00022 0.00000 0.01954 0.01954 -1.18200 D52 0.00544 -0.00011 0.00000 -0.00533 -0.00535 0.00009 D53 -2.96566 -0.00019 0.00000 -0.00659 -0.00660 -2.97226 D54 2.97956 -0.00010 0.00000 -0.00737 -0.00740 2.97217 D55 0.00847 -0.00017 0.00000 -0.00864 -0.00864 -0.00018 D56 -0.00794 0.00004 0.00000 0.00196 0.00196 -0.00598 D57 -2.69900 -0.00021 0.00000 0.01141 0.01141 -2.68759 D58 3.12457 0.00005 0.00000 0.00095 0.00095 3.12552 D59 0.43351 -0.00021 0.00000 0.01040 0.01040 0.44391 D60 0.00991 -0.00010 0.00000 -0.00104 -0.00104 0.00888 D61 -3.12449 -0.00011 0.00000 -0.00023 -0.00024 -3.12473 D62 1.87009 0.00015 0.00000 -0.00589 -0.00588 1.86421 D63 0.00281 0.00003 0.00000 -0.00201 -0.00201 0.00080 D64 -2.64452 -0.00005 0.00000 -0.00169 -0.00170 -2.64622 D65 -1.75465 0.00038 0.00000 -0.01604 -0.01603 -1.77068 D66 2.66126 0.00027 0.00000 -0.01217 -0.01216 2.64910 D67 0.01393 0.00018 0.00000 -0.01185 -0.01185 0.00208 D68 -1.95182 0.00007 0.00000 0.00185 0.00186 -1.94995 D69 1.19763 0.00012 0.00000 0.00401 0.00402 1.20165 D70 0.00319 -0.00010 0.00000 0.00144 0.00144 0.00463 D71 -3.13055 -0.00004 0.00000 0.00360 0.00360 -3.12695 D72 2.68272 0.00016 0.00000 0.00283 0.00282 2.68554 D73 -0.45102 0.00022 0.00000 0.00499 0.00498 -0.44604 D74 -1.39615 0.00018 0.00000 -0.00632 -0.00640 -1.40254 D75 -2.29111 0.00045 0.00000 -0.00633 -0.00628 -2.29739 D76 2.30125 -0.00008 0.00000 -0.00746 -0.00754 2.29371 D77 1.40629 0.00019 0.00000 -0.00748 -0.00742 1.39887 D78 -0.00817 0.00012 0.00000 -0.00021 -0.00021 -0.00838 D79 3.12720 0.00008 0.00000 -0.00191 -0.00191 3.12529 Item Value Threshold Converged? Maximum Force 0.004067 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.061532 0.001800 NO RMS Displacement 0.014672 0.001200 NO Predicted change in Energy=-5.273364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521296 -1.110081 2.148949 2 6 0 0.756273 -0.533950 2.656683 3 6 0 0.731848 0.983633 2.783188 4 6 0 -0.566173 1.594147 2.377701 5 6 0 -1.755216 0.896425 2.578290 6 6 0 -1.732118 -0.495633 2.460476 7 1 0 1.571385 1.430488 2.187020 8 1 0 1.609431 -0.849780 1.999465 9 1 0 0.950195 -0.984596 3.670348 10 1 0 -0.499854 -2.177349 1.873884 11 1 0 -0.580905 2.692677 2.287133 12 1 0 -2.713361 1.431160 2.664350 13 1 0 -2.671860 -1.068523 2.452964 14 1 0 0.917211 1.266428 3.857262 15 6 0 -1.624687 -0.694594 -0.423190 16 6 0 -0.318664 -0.282986 0.162107 17 6 0 -0.344169 1.120381 0.280056 18 6 0 -1.666587 1.576162 -0.231370 19 8 0 -2.412862 0.453046 -0.639775 20 1 0 0.571323 -0.902051 0.023661 21 1 0 0.521903 1.786249 0.247809 22 8 0 -2.206117 2.662028 -0.371354 23 8 0 -2.124308 -1.760557 -0.745533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490605 0.000000 3 C 2.521164 1.523043 0.000000 4 C 2.714257 2.521011 1.490639 0.000000 5 C 2.394359 2.891314 2.497013 1.393153 0.000000 6 C 1.393085 2.496409 2.891972 2.394464 1.397225 7 H 3.291694 2.178074 1.122460 2.152277 3.391841 8 H 2.151767 1.122302 2.178481 3.293797 3.834725 9 H 2.120304 1.126145 2.169944 3.258869 3.471322 10 H 1.102353 2.211649 3.512227 3.805577 3.394143 11 H 3.805735 3.512227 2.211385 1.102356 2.165710 12 H 3.395392 3.987490 3.476186 2.172360 1.100631 13 H 2.172344 3.475539 3.988185 3.395496 2.171857 14 H 3.261200 2.169943 1.126041 2.120596 2.985722 15 C 2.829487 3.896203 4.318630 3.768790 3.399597 16 C 2.161640 2.727890 3.094829 2.914403 3.048382 17 C 2.915321 3.097765 2.728037 2.161910 2.706121 18 C 3.767427 4.320148 3.897581 2.831693 2.892073 19 O 3.714615 4.678057 4.678397 3.717194 3.314367 20 H 2.398738 2.665054 3.346127 3.614749 3.895309 21 H 3.618193 3.352750 2.667661 2.399427 3.377602 22 O 4.839355 5.306510 4.625990 3.374476 3.467141 23 O 3.372061 4.623569 5.304723 4.841118 4.271251 6 7 8 9 10 6 C 0.000000 7 H 3.833777 0.000000 8 H 3.391740 2.288285 0.000000 9 H 2.982897 2.901512 1.801283 0.000000 10 H 2.165810 4.171879 2.495454 2.598574 0.000000 11 H 3.394210 2.497098 4.174845 4.216621 4.888200 12 H 2.171850 4.311251 4.932675 4.502171 4.306482 13 H 1.100625 4.931623 4.310796 3.822087 2.506479 14 H 3.474883 1.801269 2.899813 2.259011 4.219178 15 C 2.892517 4.641556 4.043866 4.844705 2.956409 16 C 2.706579 3.257077 2.722993 3.796053 2.559613 17 C 3.048301 2.720666 3.264116 4.195282 3.665999 18 C 3.397449 4.044044 4.646946 5.350554 4.458946 19 O 3.312848 4.982006 4.984153 5.652798 4.110603 20 H 3.377734 3.334814 2.232532 3.667245 2.489404 21 H 3.896600 2.233499 3.346590 4.424341 4.404341 22 O 4.267875 4.725620 5.701928 6.292498 5.601071 23 O 3.468767 5.695681 4.722852 5.436423 3.110291 11 12 13 14 15 11 H 0.000000 12 H 2.506209 0.000000 13 H 4.306532 2.508948 0.000000 14 H 2.596891 3.825078 4.506160 0.000000 15 C 4.461943 3.903452 3.083610 5.350618 0.000000 16 C 3.665935 3.864465 3.376777 4.193118 1.489191 17 C 2.560570 3.375576 3.864062 3.795894 2.329896 18 C 2.961109 3.082524 3.900074 4.846530 2.279229 19 O 4.115678 3.458937 3.456484 5.654583 1.408973 20 H 4.401479 4.817288 4.055547 4.417968 2.250595 21 H 2.489305 4.053725 4.817940 3.668056 3.348532 22 O 3.116056 3.314790 4.702201 5.439124 3.407001 23 O 5.604503 4.707584 3.317997 6.292790 1.220576 16 17 18 19 20 16 C 0.000000 17 C 1.408546 0.000000 18 C 2.329839 1.489323 0.000000 19 O 2.360174 2.360279 1.408939 0.000000 20 H 1.092926 2.234748 3.348854 3.343919 0.000000 21 H 2.235091 1.092932 2.250164 3.343363 2.698082 22 O 3.538385 2.503569 1.220571 2.234814 4.535733 23 O 2.503473 3.538437 3.406988 2.234835 2.931744 21 22 23 21 H 0.000000 22 O 2.931287 0.000000 23 O 4.535306 4.439140 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 -1.302140 1.356656 0.298443 2 6 0 -2.401951 0.762884 -0.513811 3 6 0 -2.401926 -0.760154 -0.517558 4 6 0 -1.304091 -1.357598 0.294738 5 6 0 -0.846717 -0.700902 1.435105 6 6 0 -0.845662 0.696321 1.436981 7 1 0 -2.351793 -1.139830 -1.572665 8 1 0 -2.354673 1.148445 -1.566745 9 1 0 -3.375513 1.129753 -0.082779 10 1 0 -1.150678 2.443552 0.194048 11 1 0 -1.155129 -2.444643 0.188289 12 1 0 -0.349926 -1.258217 2.243800 13 1 0 -0.348185 1.250728 2.247243 14 1 0 -3.376687 -1.129241 -0.091432 15 6 0 1.466519 1.139985 -0.243386 16 6 0 0.276805 0.704086 -1.025858 17 6 0 0.277663 -0.704460 -1.026368 18 6 0 1.467458 -1.139244 -0.243149 19 8 0 2.155205 0.000681 0.218030 20 1 0 -0.143607 1.348608 -1.801958 21 1 0 -0.140165 -1.349471 -1.803466 22 8 0 1.950040 -2.218980 0.058640 23 8 0 1.948581 2.220159 0.057684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578737 0.8581103 0.6509556 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 468.6255145599 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003992 0.000370 0.001005 Ang= 0.47 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) = -0.515044861048E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153338 0.000022806 -0.000097786 2 6 -0.000104687 -0.000001841 0.000055368 3 6 -0.000076247 -0.000104425 -0.000085886 4 6 0.000130969 0.000024553 -0.000113440 5 6 -0.000023677 -0.000146932 -0.000033775 6 6 -0.000148948 0.000177208 -0.000009504 7 1 -0.000054627 0.000058117 0.000032068 8 1 0.000058860 -0.000012043 -0.000006514 9 1 0.000051323 -0.000003988 -0.000028294 10 1 -0.000007201 -0.000018286 0.000031050 11 1 -0.000009685 0.000011886 -0.000016833 12 1 0.000004144 -0.000005003 0.000033361 13 1 -0.000005792 0.000004081 0.000010325 14 1 0.000032567 0.000021314 0.000012939 15 6 -0.000008212 0.000008060 -0.000030280 16 6 0.000019848 -0.000144397 0.000105473 17 6 -0.000094710 0.000158036 0.000158624 18 6 0.000024731 -0.000005503 -0.000009587 19 8 -0.000003017 -0.000010511 0.000026954 20 1 0.000011962 0.000002771 -0.000056734 21 1 0.000036864 -0.000035688 0.000027454 22 8 0.000007980 -0.000004651 -0.000008640 23 8 0.000004216 0.000004437 0.000003656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177208 RMS 0.000065909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143686 RMS 0.000028103 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 42 43 44 46 47 48 49 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 --- -0.03001 0.00077 0.00478 0.00752 0.01119 Eigenvalues --- 0.01248 0.01338 0.01521 0.01594 0.02212 Eigenvalues --- 0.02498 0.02693 0.02713 0.03014 0.03094 Eigenvalues --- 0.03732 0.04180 0.04576 0.04770 0.05760 Eigenvalues --- 0.06044 0.06795 0.07080 0.07441 0.08044 Eigenvalues --- 0.08196 0.09240 0.10155 0.10546 0.11151 Eigenvalues --- 0.11329 0.12267 0.13002 0.15222 0.16567 Eigenvalues --- 0.17329 0.18759 0.18960 0.26485 0.29166 Eigenvalues --- 0.30017 0.30279 0.31051 0.32903 0.33959 Eigenvalues --- 0.34072 0.35369 0.36111 0.36701 0.36858 Eigenvalues --- 0.38335 0.38479 0.41533 0.42916 0.49251 Eigenvalues --- 0.49677 0.51765 0.68633 0.76589 0.81285 Eigenvalues --- 1.17491 1.19882 1.24821 Eigenvectors required to have negative eigenvalues: R13 D7 D1 D23 D3 1 -0.31257 0.27061 -0.22863 0.21733 -0.21070 D8 D29 D38 D59 D2 1 0.20380 0.19857 -0.19742 0.19193 -0.18823 RFO step: Lambda0=3.069922551D-07 Lambda=-1.16493056D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272129 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81684 -0.00002 0.00000 -0.00016 -0.00016 2.81668 R2 2.63255 0.00013 0.00000 -0.00003 -0.00003 2.63252 R3 2.08315 0.00001 0.00000 0.00002 0.00002 2.08317 R4 2.87813 -0.00002 0.00000 -0.00025 -0.00025 2.87788 R5 2.12084 0.00005 0.00000 0.00047 0.00047 2.12132 R6 2.12811 -0.00002 0.00000 -0.00020 -0.00020 2.12791 R7 2.81690 -0.00004 0.00000 -0.00015 -0.00015 2.81675 R8 2.12114 -0.00003 0.00000 -0.00017 -0.00017 2.12097 R9 2.12791 0.00002 0.00000 0.00017 0.00017 2.12807 R10 5.04115 -0.00006 0.00000 -0.00376 -0.00377 5.03738 R11 2.63268 0.00004 0.00000 -0.00020 -0.00020 2.63248 R12 2.08315 0.00001 0.00000 0.00002 0.00003 2.08318 R13 4.08542 -0.00012 0.00000 0.00149 0.00149 4.08691 R14 4.53426 -0.00004 0.00000 0.00069 0.00069 4.53495 R15 2.64037 -0.00014 0.00000 -0.00017 -0.00016 2.64021 R16 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07988 R17 2.07988 0.00000 0.00000 0.00003 0.00003 2.07991 R18 4.70410 0.00000 0.00000 0.00265 0.00265 4.70675 R19 2.81416 0.00000 0.00000 0.00009 0.00009 2.81426 R20 2.66257 0.00000 0.00000 -0.00003 -0.00003 2.66254 R21 2.30655 -0.00001 0.00000 -0.00002 -0.00002 2.30653 R22 2.66177 0.00012 0.00000 -0.00008 -0.00008 2.66168 R23 2.06533 0.00002 0.00000 0.00004 0.00004 2.06537 R24 2.81441 -0.00003 0.00000 -0.00020 -0.00020 2.81421 R25 2.06534 0.00002 0.00000 -0.00003 -0.00003 2.06531 R26 2.66251 0.00001 0.00000 0.00007 0.00007 2.66258 R27 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30655 A1 2.09243 0.00001 0.00000 0.00077 0.00077 2.09320 A2 2.02921 -0.00001 0.00000 -0.00021 -0.00021 2.02900 A3 2.09409 -0.00001 0.00000 -0.00036 -0.00035 2.09374 A4 1.98195 -0.00003 0.00000 0.00003 0.00002 1.98197 A5 1.92123 0.00001 0.00000 0.00013 0.00013 1.92136 A6 1.87499 0.00003 0.00000 0.00049 0.00049 1.87548 A7 1.91903 0.00000 0.00000 -0.00019 -0.00018 1.91884 A8 1.90364 0.00001 0.00000 0.00019 0.00019 1.90383 A9 1.85834 -0.00002 0.00000 -0.00068 -0.00068 1.85766 A10 1.98173 0.00001 0.00000 0.00026 0.00026 1.98200 A11 1.91831 0.00001 0.00000 0.00076 0.00077 1.91908 A12 1.90374 0.00001 0.00000 -0.00006 -0.00006 1.90368 A13 1.79478 -0.00002 0.00000 -0.00340 -0.00341 1.79137 A14 1.92172 -0.00002 0.00000 -0.00018 -0.00018 1.92154 A15 1.87544 0.00000 0.00000 -0.00034 -0.00034 1.87510 A16 1.85825 -0.00001 0.00000 -0.00054 -0.00054 1.85772 A17 0.96951 -0.00001 0.00000 0.00118 0.00118 0.97069 A18 2.57539 0.00000 0.00000 0.00342 0.00342 2.57881 A19 2.09315 0.00002 0.00000 -0.00026 -0.00026 2.09288 A20 2.02877 0.00001 0.00000 0.00054 0.00054 2.02931 A21 1.65566 -0.00001 0.00000 -0.00056 -0.00056 1.65511 A22 2.09383 -0.00002 0.00000 0.00005 0.00005 2.09387 A23 1.68866 -0.00003 0.00000 -0.00002 -0.00001 1.68865 A24 2.15909 -0.00002 0.00000 0.00007 0.00006 2.15915 A25 1.71130 0.00003 0.00000 -0.00028 -0.00028 1.71101 A26 2.06317 0.00001 0.00000 0.00004 0.00004 2.06321 A27 2.10707 0.00000 0.00000 0.00018 0.00018 2.10725 A28 2.10021 -0.00001 0.00000 -0.00008 -0.00008 2.10014 A29 2.06311 -0.00002 0.00000 0.00023 0.00023 2.06334 A30 2.10715 0.00002 0.00000 -0.00003 -0.00003 2.10713 A31 2.10024 0.00000 0.00000 -0.00014 -0.00014 2.10010 A32 1.90273 0.00000 0.00000 -0.00002 -0.00002 1.90272 A33 2.35204 0.00000 0.00000 -0.00004 -0.00004 2.35201 A34 2.02837 0.00000 0.00000 0.00006 0.00006 2.02842 A35 1.86754 -0.00003 0.00000 -0.00004 -0.00004 1.86750 A36 2.10344 0.00001 0.00000 -0.00035 -0.00035 2.10309 A37 2.20148 0.00001 0.00000 0.00019 0.00019 2.20167 A38 1.87700 -0.00002 0.00000 0.00103 0.00103 1.87803 A39 1.74664 -0.00001 0.00000 -0.00198 -0.00198 1.74466 A40 1.86735 0.00001 0.00000 0.00008 0.00008 1.86743 A41 2.20209 0.00000 0.00000 -0.00029 -0.00029 2.20180 A42 2.10255 -0.00001 0.00000 0.00082 0.00082 2.10337 A43 1.90276 0.00000 0.00000 0.00001 0.00001 1.90277 A44 2.35200 0.00000 0.00000 -0.00001 -0.00001 2.35199 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02838 A46 1.88434 0.00002 0.00000 -0.00003 -0.00003 1.88431 A47 0.88384 0.00000 0.00000 0.00033 0.00033 0.88417 A48 1.42126 -0.00005 0.00000 0.00170 0.00170 1.42295 A49 1.41680 -0.00003 0.00000 -0.00077 -0.00077 1.41603 D1 -0.56519 -0.00001 0.00000 0.00453 0.00453 -0.56066 D2 -2.72521 0.00000 0.00000 0.00465 0.00465 -2.72056 D3 1.54133 0.00001 0.00000 0.00512 0.00512 1.54645 D4 2.96253 0.00001 0.00000 0.00405 0.00405 2.96658 D5 0.80251 0.00002 0.00000 0.00418 0.00418 0.80669 D6 -1.21414 0.00002 0.00000 0.00465 0.00465 -1.20949 D7 0.58933 0.00001 0.00000 -0.00142 -0.00142 0.58791 D8 -2.72220 0.00001 0.00000 -0.00096 -0.00096 -2.72316 D9 -2.95278 -0.00001 0.00000 -0.00089 -0.00089 -2.95367 D10 0.01887 0.00000 0.00000 -0.00042 -0.00042 0.01845 D11 0.00262 0.00001 0.00000 -0.00477 -0.00477 -0.00215 D12 -2.15854 0.00002 0.00000 -0.00532 -0.00532 -2.16386 D13 2.09343 0.00002 0.00000 -0.00507 -0.00507 2.08836 D14 -1.15174 0.00001 0.00000 -0.00501 -0.00500 -1.15675 D15 2.16384 0.00000 0.00000 -0.00473 -0.00473 2.15911 D16 0.00268 0.00002 0.00000 -0.00527 -0.00527 -0.00260 D17 -2.02854 0.00002 0.00000 -0.00503 -0.00503 -2.03356 D18 1.00947 0.00000 0.00000 -0.00496 -0.00496 1.00452 D19 -2.08769 -0.00002 0.00000 -0.00554 -0.00554 -2.09323 D20 2.03434 0.00000 0.00000 -0.00609 -0.00609 2.02825 D21 0.00312 -0.00001 0.00000 -0.00584 -0.00584 -0.00272 D22 3.04113 -0.00002 0.00000 -0.00577 -0.00577 3.03536 D23 0.56109 0.00000 0.00000 0.00259 0.00259 0.56368 D24 -2.96668 0.00001 0.00000 0.00350 0.00350 -2.96318 D25 -1.19593 0.00004 0.00000 0.00299 0.00299 -1.19294 D26 2.72039 0.00000 0.00000 0.00365 0.00365 2.72404 D27 -0.80738 0.00001 0.00000 0.00456 0.00456 -0.80282 D28 0.96337 0.00004 0.00000 0.00405 0.00405 0.96742 D29 -1.54574 -0.00002 0.00000 0.00273 0.00273 -1.54300 D30 1.20968 -0.00001 0.00000 0.00364 0.00364 1.21332 D31 2.98043 0.00002 0.00000 0.00314 0.00313 2.98356 D32 2.44623 0.00002 0.00000 0.00130 0.00130 2.44753 D33 0.95256 0.00002 0.00000 0.00370 0.00370 0.95626 D34 -1.99556 0.00004 0.00000 0.00449 0.00449 -1.99107 D35 2.79395 0.00004 0.00000 0.00689 0.00689 2.80084 D36 -0.87855 0.00000 0.00000 0.00042 0.00042 -0.87813 D37 -2.37222 0.00000 0.00000 0.00282 0.00282 -2.36941 D38 -0.58819 -0.00001 0.00000 0.00061 0.00061 -0.58758 D39 2.72361 0.00000 0.00000 -0.00029 -0.00029 2.72332 D40 2.95400 -0.00002 0.00000 -0.00044 -0.00044 2.95356 D41 -0.01738 -0.00002 0.00000 -0.00134 -0.00134 -0.01872 D42 1.15004 -0.00003 0.00000 -0.00011 -0.00011 1.14993 D43 -1.82134 -0.00003 0.00000 -0.00101 -0.00101 -1.82235 D44 1.20106 -0.00001 0.00000 -0.00195 -0.00195 1.19911 D45 -1.77032 -0.00001 0.00000 -0.00284 -0.00284 -1.77317 D46 1.10512 -0.00002 0.00000 0.00276 0.00276 1.10788 D47 3.05219 -0.00002 0.00000 0.00236 0.00236 3.05455 D48 -1.00586 -0.00003 0.00000 0.00314 0.00314 -1.00272 D49 0.94122 -0.00003 0.00000 0.00274 0.00274 0.94395 D50 -3.12908 0.00000 0.00000 0.00316 0.00316 -3.12592 D51 -1.18200 -0.00001 0.00000 0.00275 0.00275 -1.17925 D52 0.00009 0.00001 0.00000 -0.00104 -0.00104 -0.00095 D53 -2.97226 0.00000 0.00000 -0.00152 -0.00152 -2.97377 D54 2.97217 0.00000 0.00000 -0.00012 -0.00012 2.97205 D55 -0.00018 0.00000 0.00000 -0.00060 -0.00060 -0.00077 D56 -0.00598 -0.00001 0.00000 0.00017 0.00017 -0.00581 D57 -2.68759 0.00001 0.00000 0.00049 0.00049 -2.68710 D58 3.12552 -0.00001 0.00000 0.00016 0.00016 3.12568 D59 0.44391 0.00002 0.00000 0.00048 0.00048 0.44438 D60 0.00888 0.00001 0.00000 0.00049 0.00049 0.00936 D61 -3.12473 0.00001 0.00000 0.00050 0.00050 -3.12423 D62 1.86421 -0.00001 0.00000 -0.00249 -0.00249 1.86172 D63 0.00080 0.00000 0.00000 -0.00072 -0.00072 0.00008 D64 -2.64622 0.00002 0.00000 -0.00225 -0.00224 -2.64846 D65 -1.77068 -0.00004 0.00000 -0.00303 -0.00303 -1.77370 D66 2.64910 -0.00002 0.00000 -0.00125 -0.00125 2.64784 D67 0.00208 -0.00001 0.00000 -0.00278 -0.00278 -0.00070 D68 -1.94995 0.00003 0.00000 0.00069 0.00069 -1.94926 D69 1.20165 0.00002 0.00000 0.00070 0.00070 1.20235 D70 0.00463 0.00000 0.00000 0.00104 0.00104 0.00568 D71 -3.12695 0.00000 0.00000 0.00105 0.00105 -3.12590 D72 2.68554 0.00000 0.00000 0.00210 0.00210 2.68765 D73 -0.44604 -0.00001 0.00000 0.00211 0.00211 -0.44393 D74 -1.40254 0.00001 0.00000 -0.00152 -0.00152 -1.40407 D75 -2.29739 0.00000 0.00000 -0.00178 -0.00178 -2.29916 D76 2.29371 0.00002 0.00000 -0.00299 -0.00299 2.29073 D77 1.39887 0.00001 0.00000 -0.00325 -0.00324 1.39563 D78 -0.00838 -0.00001 0.00000 -0.00093 -0.00093 -0.00931 D79 3.12529 -0.00001 0.00000 -0.00094 -0.00094 3.12435 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010439 0.001800 NO RMS Displacement 0.002722 0.001200 NO Predicted change in Energy=-4.294839D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520427 -1.110239 2.150102 2 6 0 0.757365 -0.532552 2.655255 3 6 0 0.730418 0.984632 2.784401 4 6 0 -0.567495 1.594251 2.377521 5 6 0 -1.756064 0.895732 2.577427 6 6 0 -1.731676 -0.496328 2.460949 7 1 0 1.570495 1.434521 2.191452 8 1 0 1.609569 -0.845520 1.995010 9 1 0 0.955719 -0.984677 3.667285 10 1 0 -0.498512 -2.178006 1.876968 11 1 0 -0.583080 2.692662 2.285494 12 1 0 -2.714748 1.429596 2.662793 13 1 0 -2.670960 -1.070009 2.454383 14 1 0 0.912926 1.265734 3.859500 15 6 0 -1.626968 -0.693970 -0.423071 16 6 0 -0.319744 -0.284984 0.161508 17 6 0 -0.342580 1.118352 0.279854 18 6 0 -1.663969 1.576878 -0.231465 19 8 0 -2.413003 0.455240 -0.639003 20 1 0 0.568860 -0.905799 0.021839 21 1 0 0.525073 1.782208 0.249151 22 8 0 -2.200987 2.663922 -0.371972 23 8 0 -2.128820 -1.758920 -0.745256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490521 0.000000 3 C 2.520998 1.522910 0.000000 4 C 2.714443 2.521048 1.490559 0.000000 5 C 2.394436 2.891950 2.496664 1.393049 0.000000 6 C 1.393068 2.496877 2.891327 2.394326 1.397137 7 H 3.293853 2.178456 1.122371 2.152008 3.391941 8 H 2.151979 1.122553 2.178417 3.292174 3.833882 9 H 2.120523 1.126040 2.169890 3.261065 3.475269 10 H 1.102365 2.211442 3.512262 3.805948 3.394105 11 H 3.805826 3.512196 2.211685 1.102369 2.165657 12 H 3.395388 3.988189 3.475910 2.172368 1.100624 13 H 2.172325 3.476007 3.987460 3.395402 2.171708 14 H 3.259108 2.169848 1.126129 2.120337 2.983976 15 C 2.831772 3.897075 4.320052 3.768522 3.398059 16 C 2.162365 2.727678 3.097472 2.916097 3.048568 17 C 2.914803 3.094817 2.727995 2.162700 2.706720 18 C 3.768308 4.318067 3.896060 2.830081 2.891766 19 O 3.716406 4.677510 4.677718 3.715193 3.312253 20 H 2.399551 2.666407 3.351354 3.618120 3.896385 21 H 3.615651 3.346851 2.665668 2.399790 3.377912 22 O 4.840396 5.304093 4.623401 3.372270 3.467478 23 O 3.375028 4.625745 5.306675 4.840788 4.269233 6 7 8 9 10 6 C 0.000000 7 H 3.834728 0.000000 8 H 3.391601 2.288821 0.000000 9 H 2.985938 2.899750 1.800941 0.000000 10 H 2.165588 4.174931 2.496690 2.596933 0.000000 11 H 3.394070 2.495926 4.172627 4.219013 4.888502 12 H 2.171717 4.311090 4.931714 4.506667 4.306277 13 H 1.100640 4.932722 4.310957 3.825077 2.506111 14 H 3.471991 1.800908 2.901556 2.259010 4.216863 15 C 2.892680 4.646502 4.042926 4.846215 2.960735 16 C 2.706593 3.263491 2.719959 3.795635 2.560916 17 C 3.048599 2.722871 3.257213 4.193209 3.666206 18 C 3.398802 4.043828 4.641255 5.350194 4.461270 19 O 3.313516 4.983846 4.981073 5.653827 4.114531 20 H 3.377779 3.344786 2.231616 3.666764 2.489839 21 H 3.895727 2.233009 3.336032 4.418682 4.402364 22 O 4.269997 4.722992 5.695535 6.292270 5.603608 23 O 3.468662 5.701513 4.724289 5.439150 3.116022 11 12 13 14 15 11 H 0.000000 12 H 2.506331 0.000000 13 H 4.306444 2.508661 0.000000 14 H 2.598394 3.823476 4.502698 0.000000 15 C 4.460415 3.900687 3.084001 5.350880 0.000000 16 C 3.667020 3.864228 3.376648 4.195157 1.489241 17 C 2.561031 3.376752 3.865081 3.796298 2.329865 18 C 2.957765 3.082622 3.903052 4.844913 2.279218 19 O 4.111855 3.455760 3.458607 5.652896 1.408958 20 H 4.404545 4.817758 4.054709 4.422847 2.250440 21 H 2.490707 4.055421 4.817968 3.667669 3.348824 22 O 3.111362 3.316220 4.706527 5.436611 3.406985 23 O 5.602797 4.703695 3.317559 6.293212 1.220564 16 17 18 19 20 16 C 0.000000 17 C 1.408503 0.000000 18 C 2.329785 1.489215 0.000000 19 O 2.360188 2.360226 1.408975 0.000000 20 H 1.092948 2.234834 3.348637 3.343748 0.000000 21 H 2.234878 1.092917 2.250567 3.343942 2.697956 22 O 3.538322 2.503466 1.220572 2.234845 4.535421 23 O 2.503490 3.538389 3.406995 2.234850 2.931506 21 22 23 21 H 0.000000 22 O 2.931657 0.000000 23 O 4.535590 4.439153 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 -1.303310 1.357805 0.296256 2 6 0 -2.401081 0.761737 -0.516919 3 6 0 -2.402198 -0.761170 -0.514804 4 6 0 -1.303532 -1.356638 0.297673 5 6 0 -0.845857 -0.697481 1.436370 6 6 0 -0.846312 0.699656 1.435831 7 1 0 -2.354842 -1.145719 -1.568178 8 1 0 -2.350416 1.143096 -1.571491 9 1 0 -3.375812 1.131157 -0.091016 10 1 0 -1.153483 2.444854 0.190961 11 1 0 -1.153131 -2.443648 0.192764 12 1 0 -0.348441 -1.252782 2.246057 13 1 0 -0.349866 1.255879 2.245501 14 1 0 -3.376432 -1.127846 -0.085173 15 6 0 1.468012 1.138950 -0.243015 16 6 0 0.278032 0.704843 -1.026174 17 6 0 0.276748 -0.703659 -1.026566 18 6 0 1.465876 -1.140266 -0.243553 19 8 0 2.154755 -0.001401 0.218661 20 1 0 -0.140485 1.350121 -1.802702 21 1 0 -0.143438 -1.347834 -1.803065 22 8 0 1.947285 -2.220747 0.057450 23 8 0 1.951469 2.218404 0.058356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577529 0.8581273 0.6509915 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 468.6230639472 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000415 0.000018 0.000276 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515045981898E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 -0.000014169 -0.000036023 -0.000003814 2 6 0.000047828 -0.000020548 -0.000083196 3 6 -0.000059792 0.000050151 0.000050842 4 6 0.000028943 -0.000003014 -0.000046057 5 6 0.000025902 0.000099032 0.000029069 6 6 -0.000004008 -0.000121813 -0.000024260 7 1 0.000004037 0.000003747 -0.000030025 8 1 -0.000058923 0.000010406 0.000037488 9 1 0.000010123 -0.000013917 0.000041233 10 1 0.000008501 -0.000002184 -0.000010770 11 1 0.000015568 -0.000008260 0.000002400 12 1 -0.000002210 0.000010171 0.000001815 13 1 0.000002445 -0.000003314 -0.000014494 14 1 0.000021295 0.000006093 0.000008594 15 6 -0.000011541 0.000006665 0.000028079 16 6 0.000034242 0.000032803 0.000015059 17 6 -0.000048168 -0.000019133 -0.000023737 18 6 -0.000003821 0.000010309 -0.000005631 19 8 0.000014671 0.000000943 -0.000003974 20 1 -0.000006030 0.000000873 0.000023683 21 1 0.000000367 -0.000006506 0.000016336 22 8 -0.000003975 0.000002712 -0.000005504 23 8 -0.000001286 0.000000807 -0.000003135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121813 RMS 0.000031144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134676 RMS 0.000017620 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 20 21 25 26 27 28 29 31 32 33 34 35 37 38 39 40 42 43 44 46 47 48 49 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 --- -0.03198 0.00112 0.00492 0.00799 0.01120 Eigenvalues --- 0.01226 0.01326 0.01499 0.01603 0.02201 Eigenvalues --- 0.02517 0.02688 0.02704 0.02984 0.03083 Eigenvalues --- 0.03716 0.04190 0.04555 0.04635 0.05737 Eigenvalues --- 0.05985 0.06779 0.06987 0.07329 0.08010 Eigenvalues --- 0.08177 0.09234 0.10004 0.10540 0.11145 Eigenvalues --- 0.11332 0.12261 0.13007 0.15195 0.16558 Eigenvalues --- 0.17306 0.18735 0.18980 0.26538 0.29175 Eigenvalues --- 0.30052 0.30293 0.31045 0.32908 0.33953 Eigenvalues --- 0.34070 0.35373 0.36121 0.36697 0.36864 Eigenvalues --- 0.38333 0.38460 0.41523 0.42888 0.49230 Eigenvalues --- 0.49781 0.51783 0.68623 0.76408 0.81286 Eigenvalues --- 1.17019 1.19819 1.23811 Eigenvectors required to have negative eigenvalues: R13 D7 D1 D3 D23 1 -0.31796 0.27153 -0.23104 -0.21266 0.21027 D8 D29 D38 D64 D59 1 0.20362 0.19679 -0.19191 0.19054 0.18784 RFO step: Lambda0=5.534465761D-09 Lambda=-3.27903147D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110818 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81668 0.00001 0.00000 0.00004 0.00004 2.81672 R2 2.63252 -0.00001 0.00000 0.00002 0.00002 2.63254 R3 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R4 2.87788 0.00006 0.00000 0.00014 0.00013 2.87802 R5 2.12132 -0.00007 0.00000 -0.00026 -0.00026 2.12106 R6 2.12791 0.00004 0.00000 0.00015 0.00015 2.12805 R7 2.81675 -0.00003 0.00000 -0.00004 -0.00004 2.81671 R8 2.12097 0.00002 0.00000 0.00008 0.00008 2.12106 R9 2.12807 0.00001 0.00000 -0.00002 -0.00002 2.12806 R10 5.03738 0.00000 0.00000 0.00082 0.00082 5.03821 R11 2.63248 0.00000 0.00000 0.00004 0.00004 2.63252 R12 2.08318 0.00000 0.00000 0.00001 0.00001 2.08319 R13 4.08691 -0.00004 0.00000 -0.00051 -0.00051 4.08640 R14 4.53495 -0.00001 0.00000 -0.00079 -0.00079 4.53416 R15 2.64021 0.00013 0.00000 0.00021 0.00021 2.64041 R16 2.07988 0.00001 0.00000 0.00001 0.00001 2.07989 R17 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R18 4.70675 0.00000 0.00000 -0.00163 -0.00163 4.70512 R19 2.81426 0.00000 0.00000 -0.00001 -0.00001 2.81425 R20 2.66254 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R22 2.66168 -0.00004 0.00000 0.00000 0.00000 2.66169 R23 2.06537 -0.00001 0.00000 -0.00003 -0.00003 2.06534 R24 2.81421 0.00001 0.00000 0.00005 0.00005 2.81425 R25 2.06531 0.00000 0.00000 0.00000 0.00000 2.06532 R26 2.66258 -0.00001 0.00000 -0.00002 -0.00002 2.66255 R27 2.30655 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09320 -0.00002 0.00000 -0.00027 -0.00027 2.09294 A2 2.02900 0.00001 0.00000 0.00006 0.00006 2.02906 A3 2.09374 0.00001 0.00000 0.00016 0.00016 2.09390 A4 1.98197 0.00003 0.00000 0.00002 0.00002 1.98199 A5 1.92136 -0.00002 0.00000 -0.00006 -0.00006 1.92130 A6 1.87548 0.00000 0.00000 -0.00015 -0.00015 1.87532 A7 1.91884 0.00000 0.00000 0.00011 0.00011 1.91896 A8 1.90383 -0.00001 0.00000 -0.00008 -0.00008 1.90374 A9 1.85766 0.00000 0.00000 0.00018 0.00018 1.85783 A10 1.98200 0.00000 0.00000 -0.00007 -0.00007 1.98193 A11 1.91908 -0.00001 0.00000 -0.00018 -0.00018 1.91890 A12 1.90368 0.00000 0.00000 0.00004 0.00004 1.90372 A13 1.79137 -0.00001 0.00000 0.00144 0.00144 1.79281 A14 1.92154 0.00000 0.00000 -0.00015 -0.00015 1.92139 A15 1.87510 0.00001 0.00000 0.00027 0.00027 1.87537 A16 1.85772 0.00000 0.00000 0.00012 0.00012 1.85783 A17 0.97069 0.00000 0.00000 -0.00072 -0.00072 0.96998 A18 2.57881 0.00000 0.00000 -0.00151 -0.00151 2.57730 A19 2.09288 0.00000 0.00000 0.00013 0.00013 2.09301 A20 2.02931 0.00000 0.00000 -0.00027 -0.00027 2.02904 A21 1.65511 0.00001 0.00000 0.00021 0.00021 1.65531 A22 2.09387 0.00001 0.00000 0.00004 0.00004 2.09391 A23 1.68865 -0.00001 0.00000 0.00000 0.00000 1.68865 A24 2.15915 -0.00001 0.00000 0.00002 0.00002 2.15917 A25 1.71101 0.00000 0.00000 0.00007 0.00007 1.71108 A26 2.06321 0.00000 0.00000 0.00001 0.00001 2.06322 A27 2.10725 -0.00001 0.00000 -0.00006 -0.00006 2.10719 A28 2.10014 0.00000 0.00000 0.00001 0.00001 2.10014 A29 2.06334 -0.00001 0.00000 -0.00011 -0.00011 2.06323 A30 2.10713 0.00000 0.00000 0.00005 0.00005 2.10718 A31 2.10010 0.00001 0.00000 0.00003 0.00003 2.10013 A32 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A33 2.35201 0.00000 0.00000 0.00002 0.00002 2.35202 A34 2.02842 0.00000 0.00000 -0.00003 -0.00003 2.02839 A35 1.86750 -0.00001 0.00000 -0.00003 -0.00003 1.86747 A36 2.10309 0.00001 0.00000 0.00016 0.00016 2.10325 A37 2.20167 0.00000 0.00000 -0.00004 -0.00004 2.20164 A38 1.87803 -0.00004 0.00000 -0.00041 -0.00041 1.87762 A39 1.74466 0.00001 0.00000 0.00086 0.00086 1.74552 A40 1.86743 0.00002 0.00000 0.00003 0.00003 1.86746 A41 2.20180 0.00000 0.00000 0.00007 0.00006 2.20187 A42 2.10337 -0.00001 0.00000 -0.00020 -0.00020 2.10317 A43 1.90277 -0.00001 0.00000 -0.00004 -0.00004 1.90273 A44 2.35199 0.00001 0.00000 0.00004 0.00004 2.35204 A45 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 A46 1.88431 0.00000 0.00000 0.00003 0.00003 1.88433 A47 0.88417 -0.00001 0.00000 -0.00004 -0.00004 0.88413 A48 1.42295 -0.00002 0.00000 -0.00038 -0.00038 1.42258 A49 1.41603 -0.00001 0.00000 0.00057 0.00057 1.41661 D1 -0.56066 0.00000 0.00000 -0.00165 -0.00165 -0.56231 D2 -2.72056 0.00000 0.00000 -0.00176 -0.00176 -2.72232 D3 1.54645 0.00001 0.00000 -0.00185 -0.00185 1.54460 D4 2.96658 -0.00001 0.00000 -0.00158 -0.00158 2.96500 D5 0.80669 -0.00001 0.00000 -0.00169 -0.00169 0.80500 D6 -1.20949 0.00000 0.00000 -0.00178 -0.00178 -1.21127 D7 0.58791 -0.00001 0.00000 0.00035 0.00035 0.58826 D8 -2.72316 -0.00001 0.00000 0.00020 0.00020 -2.72296 D9 -2.95367 -0.00001 0.00000 0.00025 0.00025 -2.95342 D10 0.01845 -0.00001 0.00000 0.00009 0.00009 0.01854 D11 -0.00215 0.00000 0.00000 0.00189 0.00189 -0.00027 D12 -2.16386 0.00002 0.00000 0.00228 0.00228 -2.16158 D13 2.08836 0.00002 0.00000 0.00221 0.00221 2.09057 D14 -1.15675 0.00001 0.00000 0.00192 0.00192 -1.15483 D15 2.15911 -0.00001 0.00000 0.00190 0.00190 2.16101 D16 -0.00260 0.00000 0.00000 0.00229 0.00229 -0.00030 D17 -2.03356 0.00001 0.00000 0.00223 0.00223 -2.03133 D18 1.00452 0.00000 0.00000 0.00193 0.00194 1.00645 D19 -2.09323 -0.00001 0.00000 0.00213 0.00213 -2.09110 D20 2.02825 0.00000 0.00000 0.00252 0.00252 2.03077 D21 -0.00272 0.00000 0.00000 0.00246 0.00246 -0.00026 D22 3.03536 0.00000 0.00000 0.00216 0.00216 3.03752 D23 0.56368 0.00000 0.00000 -0.00111 -0.00111 0.56257 D24 -2.96318 0.00001 0.00000 -0.00139 -0.00139 -2.96457 D25 -1.19294 0.00002 0.00000 -0.00126 -0.00126 -1.19420 D26 2.72404 -0.00001 0.00000 -0.00152 -0.00152 2.72253 D27 -0.80282 -0.00001 0.00000 -0.00180 -0.00179 -0.80461 D28 0.96742 0.00000 0.00000 -0.00166 -0.00166 0.96576 D29 -1.54300 -0.00001 0.00000 -0.00131 -0.00131 -1.54431 D30 1.21332 0.00000 0.00000 -0.00159 -0.00159 1.21173 D31 2.98356 0.00000 0.00000 -0.00145 -0.00145 2.98211 D32 2.44753 0.00001 0.00000 -0.00048 -0.00048 2.44706 D33 0.95626 0.00001 0.00000 -0.00153 -0.00153 0.95473 D34 -1.99107 0.00001 0.00000 -0.00166 -0.00166 -1.99273 D35 2.80084 0.00001 0.00000 -0.00271 -0.00271 2.79812 D36 -0.87813 0.00000 0.00000 -0.00056 -0.00056 -0.87869 D37 -2.36941 0.00000 0.00000 -0.00161 -0.00161 -2.37101 D38 -0.58758 -0.00001 0.00000 -0.00020 -0.00020 -0.58778 D39 2.72332 0.00000 0.00000 0.00009 0.00009 2.72341 D40 2.95356 -0.00001 0.00000 0.00016 0.00016 2.95372 D41 -0.01872 0.00000 0.00000 0.00044 0.00044 -0.01828 D42 1.14993 -0.00001 0.00000 0.00007 0.00007 1.15001 D43 -1.82235 0.00000 0.00000 0.00035 0.00035 -1.82199 D44 1.19911 -0.00001 0.00000 0.00076 0.00076 1.19988 D45 -1.77317 0.00000 0.00000 0.00105 0.00105 -1.77212 D46 1.10788 -0.00001 0.00000 -0.00117 -0.00117 1.10671 D47 3.05455 0.00001 0.00000 -0.00091 -0.00091 3.05364 D48 -1.00272 0.00000 0.00000 -0.00134 -0.00134 -1.00406 D49 0.94395 0.00001 0.00000 -0.00108 -0.00108 0.94287 D50 -3.12592 -0.00001 0.00000 -0.00139 -0.00139 -3.12731 D51 -1.17925 0.00000 0.00000 -0.00113 -0.00113 -1.18038 D52 -0.00095 0.00001 0.00000 0.00052 0.00052 -0.00043 D53 -2.97377 0.00001 0.00000 0.00067 0.00067 -2.97310 D54 2.97205 0.00000 0.00000 0.00023 0.00023 2.97228 D55 -0.00077 0.00000 0.00000 0.00038 0.00038 -0.00039 D56 -0.00581 0.00001 0.00000 -0.00013 -0.00013 -0.00594 D57 -2.68710 0.00000 0.00000 -0.00030 -0.00030 -2.68739 D58 3.12568 0.00000 0.00000 -0.00017 -0.00017 3.12551 D59 0.44438 -0.00001 0.00000 -0.00033 -0.00033 0.44405 D60 0.00936 -0.00001 0.00000 -0.00011 -0.00011 0.00925 D61 -3.12423 -0.00001 0.00000 -0.00008 -0.00008 -3.12431 D62 1.86172 0.00000 0.00000 0.00112 0.00112 1.86284 D63 0.00008 0.00000 0.00000 0.00031 0.00031 0.00039 D64 -2.64846 -0.00001 0.00000 0.00058 0.00058 -2.64788 D65 -1.77370 0.00001 0.00000 0.00136 0.00136 -1.77234 D66 2.64784 0.00001 0.00000 0.00055 0.00055 2.64839 D67 -0.00070 0.00000 0.00000 0.00082 0.00082 0.00012 D68 -1.94926 0.00003 0.00000 -0.00030 -0.00030 -1.94956 D69 1.20235 0.00002 0.00000 -0.00017 -0.00017 1.20218 D70 0.00568 -0.00001 0.00000 -0.00039 -0.00039 0.00529 D71 -3.12590 -0.00001 0.00000 -0.00026 -0.00026 -3.12616 D72 2.68765 0.00001 0.00000 -0.00056 -0.00056 2.68709 D73 -0.44393 0.00000 0.00000 -0.00043 -0.00043 -0.44436 D74 -1.40407 0.00003 0.00000 0.00086 0.00086 -1.40320 D75 -2.29916 0.00004 0.00000 0.00091 0.00091 -2.29825 D76 2.29073 0.00001 0.00000 0.00110 0.00110 2.29183 D77 1.39563 0.00002 0.00000 0.00115 0.00115 1.39678 D78 -0.00931 0.00001 0.00000 0.00031 0.00031 -0.00901 D79 3.12435 0.00001 0.00000 0.00021 0.00021 3.12456 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003881 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-1.611740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520809 -1.110278 2.149803 2 6 0 0.756910 -0.533147 2.655838 3 6 0 0.730959 0.984221 2.783869 4 6 0 -0.566968 1.594194 2.377639 5 6 0 -1.755718 0.896023 2.577825 6 6 0 -1.731901 -0.496112 2.460814 7 1 0 1.570630 1.433026 2.189443 8 1 0 1.609423 -0.847308 1.996791 9 1 0 0.953665 -0.984642 3.668548 10 1 0 -0.499055 -2.177876 1.875991 11 1 0 -0.582138 2.692664 2.286169 12 1 0 -2.714175 1.430246 2.663551 13 1 0 -2.671402 -1.069415 2.453825 14 1 0 0.914901 1.266080 3.858516 15 6 0 -1.626021 -0.694187 -0.423259 16 6 0 -0.319309 -0.284158 0.161718 17 6 0 -0.343287 1.119173 0.279921 18 6 0 -1.665043 1.576626 -0.231480 19 8 0 -2.412940 0.454383 -0.639395 20 1 0 0.569862 -0.904262 0.022620 21 1 0 0.523763 1.783807 0.248944 22 8 0 -2.203037 2.663196 -0.371906 23 8 0 -2.126918 -1.759527 -0.745659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490542 0.000000 3 C 2.521089 1.522981 0.000000 4 C 2.714444 2.521037 1.490539 0.000000 5 C 2.394462 2.891697 2.496757 1.393069 0.000000 6 C 1.393080 2.496714 2.891613 2.394444 1.397247 7 H 3.293036 2.178418 1.122415 2.151911 3.391725 8 H 2.151849 1.122417 2.178460 3.292819 3.834185 9 H 2.120482 1.126117 2.169948 3.260240 3.473807 10 H 1.102366 2.211502 3.512269 3.805886 3.394205 11 H 3.805880 3.512202 2.211494 1.102376 2.165703 12 H 3.395446 3.987907 3.475970 2.172354 1.100629 13 H 2.172361 3.475876 3.987783 3.395476 2.171820 14 H 3.260068 2.169934 1.126120 2.120517 2.984847 15 C 2.831125 3.896811 4.319500 3.768727 3.398837 16 C 2.162304 2.727797 3.096372 2.915449 3.048553 17 C 2.915206 3.096059 2.727998 2.162428 2.706496 18 C 3.768187 4.318982 3.896678 2.830826 2.891996 19 O 3.715905 4.677791 4.677988 3.716083 3.313231 20 H 2.399356 2.665811 3.349151 3.616736 3.895950 21 H 3.616645 3.348996 2.666104 2.399373 3.377555 22 O 4.840249 5.305198 4.624522 3.373349 3.467551 23 O 3.374138 4.625003 5.305957 4.841061 4.270280 6 7 8 9 10 6 C 0.000000 7 H 3.834309 0.000000 8 H 3.391622 2.288787 0.000000 9 H 2.984886 2.900606 1.801013 0.000000 10 H 2.165700 4.173783 2.496134 2.597588 0.000000 11 H 3.394222 2.496087 4.173497 4.218085 4.888487 12 H 2.171824 4.310956 4.932071 4.504970 4.306454 13 H 1.100631 4.932236 4.310879 3.824115 2.506326 14 H 3.473391 1.801015 2.900826 2.259058 4.217880 15 C 2.892805 4.644333 4.043289 4.845826 2.959380 16 C 2.706693 3.260714 2.721147 3.795919 2.560705 17 C 3.048555 2.721738 3.260026 4.194153 3.666365 18 C 3.398406 4.043645 4.643574 5.350509 4.460633 19 O 3.313390 4.982861 4.982297 5.653601 4.113260 20 H 3.377794 3.340595 2.231878 3.666954 2.489911 21 H 3.895949 2.232603 3.340119 4.420726 4.403222 22 O 4.269368 4.723811 5.698177 6.292596 5.602907 23 O 3.468967 5.699042 4.723708 5.438351 3.114161 11 12 13 14 15 11 H 0.000000 12 H 2.506332 0.000000 13 H 4.306550 2.508808 0.000000 14 H 2.597795 3.824276 4.504361 0.000000 15 C 4.461104 3.902011 3.084028 5.350937 0.000000 16 C 3.666584 3.864419 3.376793 4.194380 1.489235 17 C 2.560850 3.376325 3.864699 3.796177 2.329838 18 C 2.959186 3.082745 3.901943 4.845680 2.279231 19 O 4.113474 3.457240 3.457857 5.653723 1.408960 20 H 4.403252 4.817608 4.055099 4.420806 2.250521 21 H 2.489844 4.054575 4.817827 3.667429 3.348713 22 O 3.113446 3.315936 4.704945 5.437825 3.406993 23 O 5.603600 4.705554 3.318044 6.293281 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.408504 0.000000 18 C 2.329833 1.489239 0.000000 19 O 2.360194 2.360202 1.408963 0.000000 20 H 1.092933 2.234801 3.348757 3.343844 0.000000 21 H 2.234917 1.092919 2.250467 3.343761 2.697974 22 O 3.538372 2.503508 1.220570 2.234830 4.535568 23 O 2.503497 3.538371 3.406997 2.234837 2.931613 21 22 23 21 H 0.000000 22 O 2.931589 0.000000 23 O 4.535478 4.439140 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 -1.303055 1.357387 0.297224 2 6 0 -2.401461 0.762161 -0.515749 3 6 0 -2.402016 -0.760820 -0.516024 4 6 0 -1.303800 -1.357057 0.296460 5 6 0 -0.846337 -0.698915 1.435854 6 6 0 -0.846207 0.698331 1.436350 7 1 0 -2.353210 -1.143522 -1.570050 8 1 0 -2.352058 1.145265 -1.569604 9 1 0 -3.375875 1.130488 -0.087974 10 1 0 -1.152698 2.444403 0.192343 11 1 0 -1.153954 -2.444083 0.190851 12 1 0 -0.349269 -1.255034 2.245199 13 1 0 -0.349349 1.253774 2.246291 14 1 0 -3.376596 -1.128569 -0.088122 15 6 0 1.467457 1.139391 -0.243159 16 6 0 0.277565 0.704536 -1.026024 17 6 0 0.277209 -0.703968 -1.026409 18 6 0 1.466585 -1.139840 -0.243318 19 8 0 2.154957 -0.000518 0.218490 20 1 0 -0.141765 1.349492 -1.802360 21 1 0 -0.142274 -1.348482 -1.803010 22 8 0 1.948571 -2.219997 0.057916 23 8 0 1.950398 2.219143 0.057994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577813 0.8580668 0.6509439 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 468.6189730693 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 0.000009 -0.000123 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) = -0.515047650537E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 -0.000001972 0.000002875 -0.000002391 2 6 -0.000014226 0.000001972 0.000001839 3 6 -0.000023442 -0.000021614 -0.000000220 4 6 0.000008948 0.000014961 -0.000021579 5 6 0.000014692 -0.000030599 -0.000001655 6 6 -0.000006108 0.000022114 -0.000025843 7 1 -0.000002393 0.000005364 -0.000001286 8 1 0.000006058 0.000001539 0.000003438 9 1 0.000014636 -0.000000032 -0.000001812 10 1 0.000000110 -0.000000068 -0.000000058 11 1 -0.000001980 -0.000006736 -0.000003854 12 1 0.000001408 0.000000665 0.000007337 13 1 0.000001918 0.000001017 -0.000005403 14 1 0.000011524 0.000004681 -0.000004126 15 6 -0.000003880 -0.000001148 0.000014339 16 6 0.000007961 0.000002570 0.000009861 17 6 -0.000035383 0.000013600 0.000033154 18 6 0.000005075 -0.000003259 -0.000015205 19 8 0.000002140 -0.000001374 0.000004666 20 1 -0.000000891 -0.000001569 0.000000979 21 1 0.000012306 -0.000009526 0.000007533 22 8 0.000001272 0.000000515 -0.000001403 23 8 0.000002226 0.000004054 0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035383 RMS 0.000011129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041798 RMS 0.000007448 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 20 25 26 27 28 29 31 32 33 34 35 37 38 39 40 42 43 44 46 47 48 49 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 --- -0.03221 0.00102 0.00502 0.00771 0.01133 Eigenvalues --- 0.01294 0.01325 0.01477 0.01584 0.02224 Eigenvalues --- 0.02515 0.02672 0.02733 0.02955 0.03057 Eigenvalues --- 0.03705 0.04198 0.04407 0.04581 0.05701 Eigenvalues --- 0.05958 0.06685 0.06915 0.07305 0.08008 Eigenvalues --- 0.08167 0.09221 0.09842 0.10538 0.11135 Eigenvalues --- 0.11331 0.12209 0.12996 0.15147 0.16551 Eigenvalues --- 0.17278 0.18698 0.18986 0.26580 0.29175 Eigenvalues --- 0.30076 0.30299 0.31051 0.32911 0.33918 Eigenvalues --- 0.34057 0.35379 0.36127 0.36684 0.36867 Eigenvalues --- 0.38332 0.38448 0.41505 0.42871 0.49232 Eigenvalues --- 0.49889 0.51801 0.68614 0.76276 0.81288 Eigenvalues --- 1.16411 1.19751 1.23009 Eigenvectors required to have negative eigenvalues: R13 D7 D1 D3 D8 1 -0.31613 0.27465 -0.23488 -0.21789 0.20672 D23 D29 D2 D59 D64 1 0.20667 0.19586 -0.19225 0.19091 0.18916 RFO step: Lambda0=7.026745609D-10 Lambda=-1.99771632D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013859 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 2.81672 0.00000 0.00000 -0.00001 -0.00001 2.81671 R2 2.63254 0.00000 0.00000 0.00000 0.00000 2.63254 R3 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R4 2.87802 -0.00001 0.00000 -0.00002 -0.00002 2.87800 R5 2.12106 0.00000 0.00000 0.00001 0.00001 2.12108 R6 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12805 R7 2.81671 -0.00001 0.00000 0.00000 0.00000 2.81671 R8 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 R9 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R10 5.03821 -0.00001 0.00000 0.00011 0.00011 5.03832 R11 2.63252 -0.00001 0.00000 -0.00001 -0.00001 2.63251 R12 2.08319 0.00000 0.00000 0.00000 0.00000 2.08318 R13 4.08640 -0.00004 0.00000 0.00003 0.00003 4.08643 R14 4.53416 -0.00001 0.00000 0.00006 0.00006 4.53422 R15 2.64041 -0.00002 0.00000 -0.00003 -0.00003 2.64038 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R18 4.70512 0.00000 0.00000 -0.00001 -0.00001 4.70512 R19 2.81425 -0.00001 0.00000 0.00000 0.00000 2.81424 R20 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66169 -0.00001 0.00000 0.00000 0.00000 2.66168 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 2.81425 0.00000 0.00000 0.00000 0.00000 2.81425 R25 2.06532 0.00001 0.00000 0.00000 0.00000 2.06532 R26 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09294 0.00000 0.00000 -0.00001 -0.00001 2.09293 A2 2.02906 0.00000 0.00000 0.00002 0.00002 2.02908 A3 2.09390 0.00000 0.00000 0.00001 0.00001 2.09391 A4 1.98199 -0.00001 0.00000 -0.00001 -0.00001 1.98198 A5 1.92130 0.00000 0.00000 0.00002 0.00002 1.92131 A6 1.87532 0.00001 0.00000 0.00002 0.00002 1.87534 A7 1.91896 0.00000 0.00000 -0.00001 -0.00001 1.91894 A8 1.90374 0.00000 0.00000 0.00000 0.00000 1.90375 A9 1.85783 0.00000 0.00000 -0.00002 -0.00002 1.85781 A10 1.98193 0.00000 0.00000 0.00001 0.00001 1.98194 A11 1.91890 -0.00001 0.00000 0.00000 0.00000 1.91890 A12 1.90372 0.00001 0.00000 0.00003 0.00003 1.90375 A13 1.79281 -0.00001 0.00000 0.00018 0.00018 1.79299 A14 1.92139 0.00000 0.00000 -0.00002 -0.00002 1.92137 A15 1.87537 0.00000 0.00000 -0.00001 -0.00001 1.87536 A16 1.85783 0.00000 0.00000 -0.00001 -0.00001 1.85783 A17 0.96998 0.00000 0.00000 -0.00012 -0.00012 0.96985 A18 2.57730 0.00000 0.00000 -0.00022 -0.00022 2.57708 A19 2.09301 0.00000 0.00000 0.00003 0.00003 2.09304 A20 2.02904 0.00000 0.00000 -0.00001 -0.00001 2.02904 A21 1.65531 0.00000 0.00000 -0.00001 -0.00001 1.65530 A22 2.09391 0.00000 0.00000 -0.00001 -0.00001 2.09390 A23 1.68865 -0.00002 0.00000 -0.00003 -0.00003 1.68861 A24 2.15917 -0.00001 0.00000 -0.00004 -0.00004 2.15913 A25 1.71108 0.00001 0.00000 -0.00001 -0.00001 1.71107 A26 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A27 2.10719 0.00000 0.00000 -0.00001 -0.00001 2.10718 A28 2.10014 0.00000 0.00000 0.00000 0.00000 2.10015 A29 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A30 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10717 A31 2.10013 0.00000 0.00000 0.00001 0.00001 2.10015 A32 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A33 2.35202 0.00000 0.00000 0.00000 0.00000 2.35202 A34 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 A35 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A36 2.10325 0.00000 0.00000 0.00001 0.00001 2.10325 A37 2.20164 0.00000 0.00000 0.00002 0.00002 2.20165 A38 1.87762 -0.00002 0.00000 -0.00006 -0.00006 1.87756 A39 1.74552 0.00000 0.00000 0.00014 0.00014 1.74567 A40 1.86746 0.00001 0.00000 0.00000 0.00000 1.86746 A41 2.20187 0.00000 0.00000 -0.00003 -0.00003 2.20184 A42 2.10317 0.00000 0.00000 -0.00001 -0.00001 2.10316 A43 1.90273 0.00000 0.00000 0.00000 0.00000 1.90274 A44 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A45 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 A46 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A47 0.88413 0.00000 0.00000 -0.00001 -0.00001 0.88411 A48 1.42258 -0.00002 0.00000 -0.00005 -0.00005 1.42253 A49 1.41661 -0.00001 0.00000 0.00001 0.00001 1.41662 D1 -0.56231 0.00000 0.00000 -0.00019 -0.00019 -0.56251 D2 -2.72232 0.00001 0.00000 -0.00018 -0.00018 -2.72250 D3 1.54460 0.00000 0.00000 -0.00018 -0.00018 1.54442 D4 2.96500 0.00000 0.00000 -0.00023 -0.00023 2.96477 D5 0.80500 0.00000 0.00000 -0.00022 -0.00022 0.80478 D6 -1.21127 0.00000 0.00000 -0.00022 -0.00022 -1.21149 D7 0.58826 0.00000 0.00000 -0.00005 -0.00005 0.58821 D8 -2.72296 0.00000 0.00000 -0.00003 -0.00003 -2.72299 D9 -2.95342 0.00000 0.00000 -0.00001 -0.00001 -2.95343 D10 0.01854 0.00000 0.00000 0.00002 0.00002 0.01856 D11 -0.00027 0.00000 0.00000 0.00031 0.00031 0.00005 D12 -2.16158 0.00001 0.00000 0.00034 0.00034 -2.16125 D13 2.09057 0.00001 0.00000 0.00032 0.00032 2.09089 D14 -1.15483 0.00001 0.00000 0.00026 0.00026 -1.15457 D15 2.16101 0.00000 0.00000 0.00032 0.00032 2.16133 D16 -0.00030 0.00000 0.00000 0.00034 0.00034 0.00004 D17 -2.03133 0.00001 0.00000 0.00033 0.00033 -2.03100 D18 1.00645 0.00000 0.00000 0.00026 0.00026 1.00672 D19 -2.09110 -0.00001 0.00000 0.00030 0.00030 -2.09081 D20 2.03077 0.00000 0.00000 0.00032 0.00032 2.03109 D21 -0.00026 0.00000 0.00000 0.00030 0.00030 0.00004 D22 3.03752 0.00000 0.00000 0.00024 0.00024 3.03776 D23 0.56257 0.00000 0.00000 -0.00024 -0.00024 0.56233 D24 -2.96457 0.00001 0.00000 -0.00019 -0.00019 -2.96476 D25 -1.19420 0.00002 0.00000 -0.00020 -0.00020 -1.19440 D26 2.72253 -0.00001 0.00000 -0.00024 -0.00024 2.72228 D27 -0.80461 0.00000 0.00000 -0.00020 -0.00020 -0.80481 D28 0.96576 0.00001 0.00000 -0.00021 -0.00021 0.96555 D29 -1.54431 -0.00001 0.00000 -0.00027 -0.00027 -1.54458 D30 1.21173 0.00000 0.00000 -0.00022 -0.00022 1.21151 D31 2.98211 0.00001 0.00000 -0.00023 -0.00023 2.98187 D32 2.44706 0.00000 0.00000 -0.00007 -0.00007 2.44699 D33 0.95473 0.00001 0.00000 -0.00012 -0.00012 0.95460 D34 -1.99273 0.00000 0.00000 -0.00019 -0.00019 -1.99292 D35 2.79812 0.00001 0.00000 -0.00024 -0.00024 2.79788 D36 -0.87869 0.00000 0.00000 -0.00012 -0.00012 -0.87881 D37 -2.37101 0.00000 0.00000 -0.00018 -0.00018 -2.37119 D38 -0.58778 0.00000 0.00000 -0.00001 -0.00001 -0.58779 D39 2.72341 0.00000 0.00000 0.00001 0.00001 2.72341 D40 2.95372 -0.00001 0.00000 -0.00006 -0.00006 2.95366 D41 -0.01828 -0.00001 0.00000 -0.00004 -0.00004 -0.01832 D42 1.15001 -0.00001 0.00000 -0.00003 -0.00003 1.14997 D43 -1.82199 -0.00001 0.00000 -0.00001 -0.00001 -1.82201 D44 1.19988 -0.00001 0.00000 0.00002 0.00002 1.19989 D45 -1.77212 0.00000 0.00000 0.00004 0.00004 -1.77209 D46 1.10671 0.00000 0.00000 -0.00011 -0.00011 1.10661 D47 3.05364 0.00000 0.00000 -0.00007 -0.00007 3.05357 D48 -1.00406 0.00000 0.00000 -0.00013 -0.00013 -1.00419 D49 0.94287 0.00000 0.00000 -0.00010 -0.00010 0.94277 D50 -3.12731 0.00000 0.00000 -0.00012 -0.00012 -3.12743 D51 -1.18038 0.00000 0.00000 -0.00008 -0.00008 -1.18046 D52 -0.00043 0.00001 0.00000 0.00015 0.00015 -0.00028 D53 -2.97310 0.00001 0.00000 0.00013 0.00013 -2.97297 D54 2.97228 0.00000 0.00000 0.00013 0.00013 2.97241 D55 -0.00039 0.00000 0.00000 0.00011 0.00011 -0.00028 D56 -0.00594 0.00000 0.00000 0.00003 0.00003 -0.00591 D57 -2.68739 0.00000 0.00000 -0.00003 -0.00003 -2.68742 D58 3.12551 0.00000 0.00000 0.00005 0.00005 3.12555 D59 0.44405 0.00000 0.00000 -0.00001 -0.00001 0.44404 D60 0.00925 0.00000 0.00000 0.00006 0.00006 0.00931 D61 -3.12431 0.00000 0.00000 0.00005 0.00005 -3.12426 D62 1.86284 -0.00001 0.00000 0.00003 0.00003 1.86286 D63 0.00039 0.00000 0.00000 -0.00011 -0.00011 0.00028 D64 -2.64788 -0.00001 0.00000 -0.00002 -0.00002 -2.64790 D65 -1.77234 0.00000 0.00000 0.00008 0.00008 -1.77226 D66 2.64839 0.00000 0.00000 -0.00005 -0.00005 2.64834 D67 0.00012 0.00000 0.00000 0.00004 0.00004 0.00017 D68 -1.94956 0.00002 0.00000 0.00016 0.00016 -1.94939 D69 1.20218 0.00001 0.00000 0.00021 0.00021 1.20239 D70 0.00529 0.00000 0.00000 0.00015 0.00015 0.00544 D71 -3.12616 0.00000 0.00000 0.00020 0.00020 -3.12596 D72 2.68709 0.00000 0.00000 0.00006 0.00006 2.68715 D73 -0.44436 0.00000 0.00000 0.00011 0.00011 -0.44426 D74 -1.40320 0.00002 0.00000 0.00008 0.00008 -1.40312 D75 -2.29825 0.00001 0.00000 0.00010 0.00010 -2.29815 D76 2.29183 0.00001 0.00000 0.00019 0.00019 2.29201 D77 1.39678 0.00001 0.00000 0.00020 0.00020 1.39697 D78 -0.00901 0.00000 0.00000 -0.00013 -0.00013 -0.00914 D79 3.12456 0.00001 0.00000 -0.00017 -0.00017 3.12439 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-9.637093D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1024 -DE/DX = 0.0 ! ! R4 R(2,3) 1.523 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1224 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1261 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1224 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R10 R(3,21) 2.6661 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1024 -DE/DX = 0.0 ! ! R13 R(4,17) 2.1624 -DE/DX = 0.0 ! ! R14 R(4,21) 2.3994 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R16 R(5,12) 1.1006 -DE/DX = 0.0 ! ! R17 R(6,13) 1.1006 -DE/DX = 0.0 ! ! R18 R(11,21) 2.4898 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9164 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.2567 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.9718 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.5596 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.0822 -DE/DX = 0.0 ! ! A6 A(1,2,9) 107.4482 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.948 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.0765 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.4459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5562 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.9449 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.0753 -DE/DX = 0.0 ! ! A13 A(2,3,21) 102.7206 -DE/DX = 0.0 ! ! A14 A(4,3,7) 110.0874 -DE/DX = 0.0 ! ! A15 A(4,3,14) 107.4509 -DE/DX = 0.0 ! ! A16 A(7,3,14) 106.4461 -DE/DX = 0.0 ! ! A17 A(7,3,21) 55.5755 -DE/DX = 0.0 ! ! A18 A(14,3,21) 147.6685 -DE/DX = 0.0 ! ! A19 A(3,4,5) 119.9208 -DE/DX = 0.0 ! ! A20 A(3,4,11) 116.2556 -DE/DX = 0.0 ! ! A21 A(3,4,17) 94.8424 -DE/DX = 0.0 ! ! A22 A(5,4,11) 119.9722 -DE/DX = 0.0 ! ! A23 A(5,4,17) 96.7523 -DE/DX = 0.0 ! ! A24 A(5,4,21) 123.7116 -DE/DX = 0.0 ! ! A25 A(11,4,17) 98.0376 -DE/DX = 0.0 ! ! A26 A(4,5,6) 118.2137 -DE/DX = 0.0 ! ! A27 A(4,5,12) 120.7329 -DE/DX = 0.0 ! ! A28 A(6,5,12) 120.3294 -DE/DX = 0.0 ! ! A29 A(1,6,5) 118.2144 -DE/DX = 0.0 ! ! A30 A(1,6,13) 120.7325 -DE/DX = 0.0 ! ! A31 A(5,6,13) 120.3288 -DE/DX = 0.0 ! ! A32 A(16,15,19) 109.0183 -DE/DX = 0.0 ! ! A33 A(16,15,23) 134.761 -DE/DX = 0.0 ! ! A34 A(19,15,23) 116.2185 -DE/DX = 0.0 ! ! A35 A(15,16,17) 106.9984 -DE/DX = 0.0 ! ! A36 A(15,16,20) 120.5071 -DE/DX = 0.0 ! ! A37 A(17,16,20) 126.1445 -DE/DX = 0.0 ! ! A38 A(4,17,16) 107.5798 -DE/DX = 0.0 ! ! A39 A(4,17,18) 100.0111 -DE/DX = 0.0 ! ! A40 A(16,17,18) 106.9978 -DE/DX = 0.0 ! ! A41 A(16,17,21) 126.1576 -DE/DX = 0.0 ! ! A42 A(18,17,21) 120.5028 -DE/DX = 0.0 ! ! A43 A(17,18,19) 109.0185 -DE/DX = 0.0 ! ! A44 A(17,18,22) 134.7617 -DE/DX = 0.0 ! ! A45 A(19,18,22) 116.2176 -DE/DX = 0.0 ! ! A46 A(15,19,18) 107.9643 -DE/DX = 0.0 ! ! A47 A(3,21,11) 50.6569 -DE/DX = 0.0 ! ! A48 A(3,21,17) 81.5077 -DE/DX = 0.0 ! ! A49 A(11,21,17) 81.1656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.2182 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -155.9773 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 88.4989 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 169.8822 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 46.123 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -69.4007 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 33.705 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -156.0143 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -169.2183 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) 1.0624 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0154 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -123.8495 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 119.7809 -DE/DX = 0.0 ! ! D14 D(1,2,3,21) -66.1668 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 123.8168 -DE/DX = 0.0 ! ! D16 D(8,2,3,7) -0.0173 -DE/DX = 0.0 ! ! D17 D(8,2,3,14) -116.3869 -DE/DX = 0.0 ! ! D18 D(8,2,3,21) 57.6654 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -119.8113 -DE/DX = 0.0 ! ! D20 D(9,2,3,7) 116.3546 -DE/DX = 0.0 ! ! D21 D(9,2,3,14) -0.015 -DE/DX = 0.0 ! ! D22 D(9,2,3,21) 174.0373 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 32.2327 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -169.8575 -DE/DX = 0.0 ! ! D25 D(2,3,4,17) -68.4226 -DE/DX = 0.0 ! ! D26 D(7,3,4,5) 155.9892 -DE/DX = 0.0 ! ! D27 D(7,3,4,11) -46.1009 -DE/DX = 0.0 ! ! D28 D(7,3,4,17) 55.334 -DE/DX = 0.0 ! ! D29 D(14,3,4,5) -88.4826 -DE/DX = 0.0 ! ! D30 D(14,3,4,11) 69.4272 -DE/DX = 0.0 ! ! D31 D(14,3,4,17) 170.8621 -DE/DX = 0.0 ! ! D32 D(2,3,21,11) 140.206 -DE/DX = 0.0 ! ! D33 D(2,3,21,17) 54.702 -DE/DX = 0.0 ! ! D34 D(7,3,21,11) -114.1752 -DE/DX = 0.0 ! ! D35 D(7,3,21,17) 160.3208 -DE/DX = 0.0 ! ! D36 D(14,3,21,11) -50.345 -DE/DX = 0.0 ! ! D37 D(14,3,21,17) -135.8491 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -33.6773 -DE/DX = 0.0 ! ! D39 D(3,4,5,12) 156.0397 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) 169.2357 -DE/DX = 0.0 ! ! D41 D(11,4,5,12) -1.0473 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 65.8905 -DE/DX = 0.0 ! ! D43 D(17,4,5,12) -104.3925 -DE/DX = 0.0 ! ! D44 D(21,4,5,6) 68.7479 -DE/DX = 0.0 ! ! D45 D(21,4,5,12) -101.5351 -DE/DX = 0.0 ! ! D46 D(3,4,17,16) 63.41 -DE/DX = 0.0 ! ! D47 D(3,4,17,18) 174.9609 -DE/DX = 0.0 ! ! D48 D(5,4,17,16) -57.5283 -DE/DX = 0.0 ! ! D49 D(5,4,17,18) 54.0226 -DE/DX = 0.0 ! ! D50 D(11,4,17,16) -179.1817 -DE/DX = 0.0 ! ! D51 D(11,4,17,18) -67.6308 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -0.0248 -DE/DX = 0.0 ! ! D53 D(4,5,6,13) -170.3462 -DE/DX = 0.0 ! ! D54 D(12,5,6,1) 170.2989 -DE/DX = 0.0 ! ! D55 D(12,5,6,13) -0.0225 -DE/DX = 0.0 ! ! D56 D(19,15,16,17) -0.3404 -DE/DX = 0.0 ! ! D57 D(19,15,16,20) -153.9763 -DE/DX = 0.0 ! ! D58 D(23,15,16,17) 179.0784 -DE/DX = 0.0 ! ! D59 D(23,15,16,20) 25.4425 -DE/DX = 0.0 ! ! D60 D(16,15,19,18) 0.53 -DE/DX = 0.0 ! ! D61 D(23,15,19,18) -179.01 -DE/DX = 0.0 ! ! D62 D(15,16,17,4) 106.7327 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) 0.0221 -DE/DX = 0.0 ! ! D64 D(15,16,17,21) -151.7125 -DE/DX = 0.0 ! ! D65 D(20,16,17,4) -101.5477 -DE/DX = 0.0 ! ! D66 D(20,16,17,18) 151.7418 -DE/DX = 0.0 ! ! D67 D(20,16,17,21) 0.0071 -DE/DX = 0.0 ! ! D68 D(4,17,18,19) -111.7014 -DE/DX = 0.0 ! ! D69 D(4,17,18,22) 68.8799 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 0.3029 -DE/DX = 0.0 ! ! D71 D(16,17,18,22) -179.1159 -DE/DX = 0.0 ! ! D72 D(21,17,18,19) 153.9587 -DE/DX = 0.0 ! ! D73 D(21,17,18,22) -25.4601 -DE/DX = 0.0 ! ! D74 D(16,17,21,3) -80.3975 -DE/DX = 0.0 ! ! D75 D(16,17,21,11) -131.6801 -DE/DX = 0.0 ! ! D76 D(18,17,21,3) 131.3119 -DE/DX = 0.0 ! ! D77 D(18,17,21,11) 80.0294 -DE/DX = 0.0 ! ! D78 D(17,18,19,15) -0.5161 -DE/DX = 0.0 ! ! D79 D(22,18,19,15) 179.0238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520809 -1.110278 2.149803 2 6 0 0.756910 -0.533147 2.655838 3 6 0 0.730959 0.984221 2.783869 4 6 0 -0.566968 1.594194 2.377639 5 6 0 -1.755718 0.896023 2.577825 6 6 0 -1.731901 -0.496112 2.460814 7 1 0 1.570630 1.433026 2.189443 8 1 0 1.609423 -0.847308 1.996791 9 1 0 0.953665 -0.984642 3.668548 10 1 0 -0.499055 -2.177876 1.875991 11 1 0 -0.582138 2.692664 2.286169 12 1 0 -2.714175 1.430246 2.663551 13 1 0 -2.671402 -1.069415 2.453825 14 1 0 0.914901 1.266080 3.858516 15 6 0 -1.626021 -0.694187 -0.423259 16 6 0 -0.319309 -0.284158 0.161718 17 6 0 -0.343287 1.119173 0.279921 18 6 0 -1.665043 1.576626 -0.231480 19 8 0 -2.412940 0.454383 -0.639395 20 1 0 0.569862 -0.904262 0.022620 21 1 0 0.523763 1.783807 0.248944 22 8 0 -2.203037 2.663196 -0.371906 23 8 0 -2.126918 -1.759527 -0.745659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490542 0.000000 3 C 2.521089 1.522981 0.000000 4 C 2.714444 2.521037 1.490539 0.000000 5 C 2.394462 2.891697 2.496757 1.393069 0.000000 6 C 1.393080 2.496714 2.891613 2.394444 1.397247 7 H 3.293036 2.178418 1.122415 2.151911 3.391725 8 H 2.151849 1.122417 2.178460 3.292819 3.834185 9 H 2.120482 1.126117 2.169948 3.260240 3.473807 10 H 1.102366 2.211502 3.512269 3.805886 3.394205 11 H 3.805880 3.512202 2.211494 1.102376 2.165703 12 H 3.395446 3.987907 3.475970 2.172354 1.100629 13 H 2.172361 3.475876 3.987783 3.395476 2.171820 14 H 3.260068 2.169934 1.126120 2.120517 2.984847 15 C 2.831125 3.896811 4.319500 3.768727 3.398837 16 C 2.162304 2.727797 3.096372 2.915449 3.048553 17 C 2.915206 3.096059 2.727998 2.162428 2.706496 18 C 3.768187 4.318982 3.896678 2.830826 2.891996 19 O 3.715905 4.677791 4.677988 3.716083 3.313231 20 H 2.399356 2.665811 3.349151 3.616736 3.895950 21 H 3.616645 3.348996 2.666104 2.399373 3.377555 22 O 4.840249 5.305198 4.624522 3.373349 3.467551 23 O 3.374138 4.625003 5.305957 4.841061 4.270280 6 7 8 9 10 6 C 0.000000 7 H 3.834309 0.000000 8 H 3.391622 2.288787 0.000000 9 H 2.984886 2.900606 1.801013 0.000000 10 H 2.165700 4.173783 2.496134 2.597588 0.000000 11 H 3.394222 2.496087 4.173497 4.218085 4.888487 12 H 2.171824 4.310956 4.932071 4.504970 4.306454 13 H 1.100631 4.932236 4.310879 3.824115 2.506326 14 H 3.473391 1.801015 2.900826 2.259058 4.217880 15 C 2.892805 4.644333 4.043289 4.845826 2.959380 16 C 2.706693 3.260714 2.721147 3.795919 2.560705 17 C 3.048555 2.721738 3.260026 4.194153 3.666365 18 C 3.398406 4.043645 4.643574 5.350509 4.460633 19 O 3.313390 4.982861 4.982297 5.653601 4.113260 20 H 3.377794 3.340595 2.231878 3.666954 2.489911 21 H 3.895949 2.232603 3.340119 4.420726 4.403222 22 O 4.269368 4.723811 5.698177 6.292596 5.602907 23 O 3.468967 5.699042 4.723708 5.438351 3.114161 11 12 13 14 15 11 H 0.000000 12 H 2.506332 0.000000 13 H 4.306550 2.508808 0.000000 14 H 2.597795 3.824276 4.504361 0.000000 15 C 4.461104 3.902011 3.084028 5.350937 0.000000 16 C 3.666584 3.864419 3.376793 4.194380 1.489235 17 C 2.560850 3.376325 3.864699 3.796177 2.329838 18 C 2.959186 3.082745 3.901943 4.845680 2.279231 19 O 4.113474 3.457240 3.457857 5.653723 1.408960 20 H 4.403252 4.817608 4.055099 4.420806 2.250521 21 H 2.489844 4.054575 4.817827 3.667429 3.348713 22 O 3.113446 3.315936 4.704945 5.437825 3.406993 23 O 5.603600 4.705554 3.318044 6.293281 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.408504 0.000000 18 C 2.329833 1.489239 0.000000 19 O 2.360194 2.360202 1.408963 0.000000 20 H 1.092933 2.234801 3.348757 3.343844 0.000000 21 H 2.234917 1.092919 2.250467 3.343761 2.697974 22 O 3.538372 2.503508 1.220570 2.234830 4.535568 23 O 2.503497 3.538371 3.406997 2.234837 2.931613 21 22 23 21 H 0.000000 22 O 2.931589 0.000000 23 O 4.535478 4.439140 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 -1.303055 1.357387 0.297224 2 6 0 -2.401461 0.762161 -0.515749 3 6 0 -2.402016 -0.760820 -0.516024 4 6 0 -1.303800 -1.357057 0.296460 5 6 0 -0.846337 -0.698915 1.435854 6 6 0 -0.846207 0.698331 1.436350 7 1 0 -2.353210 -1.143522 -1.570050 8 1 0 -2.352058 1.145265 -1.569604 9 1 0 -3.375875 1.130488 -0.087974 10 1 0 -1.152698 2.444403 0.192343 11 1 0 -1.153954 -2.444083 0.190851 12 1 0 -0.349269 -1.255034 2.245199 13 1 0 -0.349349 1.253774 2.246291 14 1 0 -3.376596 -1.128569 -0.088122 15 6 0 1.467457 1.139391 -0.243159 16 6 0 0.277565 0.704536 -1.026024 17 6 0 0.277209 -0.703968 -1.026409 18 6 0 1.466585 -1.139840 -0.243318 19 8 0 2.154957 -0.000518 0.218490 20 1 0 -0.141765 1.349492 -1.802360 21 1 0 -0.142274 -1.348482 -1.803010 22 8 0 1.948571 -2.219997 0.057916 23 8 0 1.950398 2.219143 0.057994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577813 0.8580668 0.6509439 ********************************************************************** 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 -- -1.55275 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18302 -0.97000 -0.89293 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 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 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083432 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140038 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083422 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150344 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 7 H 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 H 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 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909877 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909889 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900628 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861284 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847272 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 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 H 0.847296 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678887 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206865 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206898 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678899 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258665 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826745 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826728 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265279 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265257 Mulliken charges: 1 1 C -0.083432 2 C -0.140041 3 C -0.140038 4 C -0.083422 5 C -0.150344 6 C -0.150355 7 H 0.090123 8 H 0.090111 9 H 0.099372 10 H 0.138716 11 H 0.138723 12 H 0.152728 13 H 0.152704 14 H 0.099378 15 C 0.321113 16 C -0.206865 17 C -0.206898 18 C 0.321101 19 O -0.258665 20 H 0.173255 21 H 0.173272 22 O -0.265279 23 O -0.265257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055284 2 C 0.049442 3 C 0.049463 4 C 0.055301 5 C 0.002384 6 C 0.002348 15 C 0.321113 16 C -0.033610 17 C -0.033625 18 C 0.321101 19 O -0.258665 22 O -0.265279 23 O -0.265257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0016 Z= -1.9278 Tot= 6.1662 N-N= 4.686189730693D+02 E-N=-8.394416450713D+02 KE=-4.711694873625D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RAM1|ZDO|C10H10O3|VR813|17-Nov-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.5208086579,-1.1102781789,2.1 498025397|C,0.7569095789,-0.5331474774,2.6558383629|C,0.7309593828,0.9 842206123,2.7838685865|C,-0.5669684203,1.5941935516,2.3776387006|C,-1. 7557176699,0.8960232199,2.5778253953|C,-1.7319006259,-0.4961118963,2.4 608144873|H,1.5706299057,1.4330264414,2.1894429497|H,1.6094229816,-0.8 473084055,1.9967911303|H,0.953665483,-0.9846421665,3.6685477313|H,-0.4 990554091,-2.177875596,1.8759906528|H,-0.5821375602,2.6926636764,2.286 1687904|H,-2.7141753979,1.430245722,2.6635510597|H,-2.6714022324,-1.06 94151005,2.4538251552|H,0.9149010236,1.2660800977,3.8585155075|C,-1.62 60212318,-0.6941871413,-0.4232587566|C,-0.31930866,-0.2841576356,0.161 7178268|C,-0.3432870935,1.1191732471,0.2799211311|C,-1.665042793,1.576 6260942,-0.2314804125|O,-2.4129403587,0.4543825415,-0.6393954067|H,0.5 698624823,-0.9042622835,0.0226203152|H,0.5237626918,1.7838069287,0.248 9438685|O,-2.2030368276,2.6631955334,-0.3719064311|O,-2.1269177816,-1. 7595273248,-0.7456591039||Version=EM64W-G09RevD.01|State=1-A|HF=-0.051 5048|RMSD=8.401e-009|RMSF=1.113e-005|Dipole=1.9172864,-0.0920316,1.483 5357|PG=C01 [X(C10H10O3)]||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 15:29:12 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5208086579,-1.1102781789,2.1498025397 C,0,0.7569095789,-0.5331474774,2.6558383629 C,0,0.7309593828,0.9842206123,2.7838685865 C,0,-0.5669684203,1.5941935516,2.3776387006 C,0,-1.7557176699,0.8960232199,2.5778253953 C,0,-1.7319006259,-0.4961118963,2.4608144873 H,0,1.5706299057,1.4330264414,2.1894429497 H,0,1.6094229816,-0.8473084055,1.9967911303 H,0,0.953665483,-0.9846421665,3.6685477313 H,0,-0.4990554091,-2.177875596,1.8759906528 H,0,-0.5821375602,2.6926636764,2.2861687904 H,0,-2.7141753979,1.430245722,2.6635510597 H,0,-2.6714022324,-1.0694151005,2.4538251552 H,0,0.9149010236,1.2660800977,3.8585155075 C,0,-1.6260212318,-0.6941871413,-0.4232587566 C,0,-0.31930866,-0.2841576356,0.1617178268 C,0,-0.3432870935,1.1191732471,0.2799211311 C,0,-1.665042793,1.5766260942,-0.2314804125 O,0,-2.4129403587,0.4543825415,-0.6393954067 H,0,0.5698624823,-0.9042622835,0.0226203152 H,0,0.5237626918,1.7838069287,0.2489438685 O,0,-2.2030368276,2.6631955334,-0.3719064311 O,0,-2.1269177816,-1.7595273248,-0.7456591039 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1024 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.523 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1224 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1261 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1224 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(3,21) 2.6661 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1024 calculate D2E/DX2 analytically ! ! R13 R(4,17) 2.1624 calculate D2E/DX2 analytically ! ! R14 R(4,21) 2.3994 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3972 calculate D2E/DX2 analytically ! ! R16 R(5,12) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(6,13) 1.1006 calculate D2E/DX2 analytically ! ! R18 R(11,21) 2.4898 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9164 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.2567 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 119.9718 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 113.5596 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.0822 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 107.4482 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.948 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.0765 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 106.4459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5562 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 109.9449 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.0753 calculate D2E/DX2 analytically ! ! A13 A(2,3,21) 102.7206 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 110.0874 calculate D2E/DX2 analytically ! ! A15 A(4,3,14) 107.4509 calculate D2E/DX2 analytically ! ! A16 A(7,3,14) 106.4461 calculate D2E/DX2 analytically ! ! A17 A(7,3,21) 55.5755 calculate D2E/DX2 analytically ! ! A18 A(14,3,21) 147.6685 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 119.9208 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 116.2556 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 94.8424 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 119.9722 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 96.7523 calculate D2E/DX2 analytically ! ! A24 A(5,4,21) 123.7116 calculate D2E/DX2 analytically ! ! A25 A(11,4,17) 98.0376 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 118.2137 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 120.7329 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 120.3294 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 118.2144 calculate D2E/DX2 analytically ! ! A30 A(1,6,13) 120.7325 calculate D2E/DX2 analytically ! ! A31 A(5,6,13) 120.3288 calculate D2E/DX2 analytically ! ! A32 A(16,15,19) 109.0183 calculate D2E/DX2 analytically ! ! A33 A(16,15,23) 134.761 calculate D2E/DX2 analytically ! ! A34 A(19,15,23) 116.2185 calculate D2E/DX2 analytically ! ! A35 A(15,16,17) 106.9984 calculate D2E/DX2 analytically ! ! A36 A(15,16,20) 120.5071 calculate D2E/DX2 analytically ! ! A37 A(17,16,20) 126.1445 calculate D2E/DX2 analytically ! ! A38 A(4,17,16) 107.5798 calculate D2E/DX2 analytically ! ! A39 A(4,17,18) 100.0111 calculate D2E/DX2 analytically ! ! A40 A(16,17,18) 106.9978 calculate D2E/DX2 analytically ! ! A41 A(16,17,21) 126.1576 calculate D2E/DX2 analytically ! ! A42 A(18,17,21) 120.5028 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 109.0185 calculate D2E/DX2 analytically ! ! A44 A(17,18,22) 134.7617 calculate D2E/DX2 analytically ! ! A45 A(19,18,22) 116.2176 calculate D2E/DX2 analytically ! ! A46 A(15,19,18) 107.9643 calculate D2E/DX2 analytically ! ! A47 A(3,21,11) 50.6569 calculate D2E/DX2 analytically ! ! A48 A(3,21,17) 81.5077 calculate D2E/DX2 analytically ! ! A49 A(11,21,17) 81.1656 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.2182 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -155.9773 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) 88.4989 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 169.8822 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) 46.123 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -69.4007 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 33.705 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -156.0143 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) -169.2183 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,13) 1.0624 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0154 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -123.8495 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 119.7809 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,21) -66.1668 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 123.8168 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,7) -0.0173 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,14) -116.3869 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,21) 57.6654 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -119.8113 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,7) 116.3546 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,14) -0.015 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,21) 174.0373 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 32.2327 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -169.8575 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,17) -68.4226 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,5) 155.9892 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,11) -46.1009 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,17) 55.334 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,5) -88.4826 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,11) 69.4272 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,17) 170.8621 calculate D2E/DX2 analytically ! ! D32 D(2,3,21,11) 140.206 calculate D2E/DX2 analytically ! ! D33 D(2,3,21,17) 54.702 calculate D2E/DX2 analytically ! ! D34 D(7,3,21,11) -114.1752 calculate D2E/DX2 analytically ! ! D35 D(7,3,21,17) 160.3208 calculate D2E/DX2 analytically ! ! D36 D(14,3,21,11) -50.345 calculate D2E/DX2 analytically ! ! D37 D(14,3,21,17) -135.8491 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -33.6773 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,12) 156.0397 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) 169.2357 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,12) -1.0473 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,6) 65.8905 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,12) -104.3925 calculate D2E/DX2 analytically ! ! D44 D(21,4,5,6) 68.7479 calculate D2E/DX2 analytically ! ! D45 D(21,4,5,12) -101.5351 calculate D2E/DX2 analytically ! ! D46 D(3,4,17,16) 63.41 calculate D2E/DX2 analytically ! ! D47 D(3,4,17,18) 174.9609 calculate D2E/DX2 analytically ! ! D48 D(5,4,17,16) -57.5283 calculate D2E/DX2 analytically ! ! D49 D(5,4,17,18) 54.0226 calculate D2E/DX2 analytically ! ! D50 D(11,4,17,16) -179.1817 calculate D2E/DX2 analytically ! ! D51 D(11,4,17,18) -67.6308 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) -0.0248 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,13) -170.3462 calculate D2E/DX2 analytically ! ! D54 D(12,5,6,1) 170.2989 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,13) -0.0225 calculate D2E/DX2 analytically ! ! D56 D(19,15,16,17) -0.3404 calculate D2E/DX2 analytically ! ! D57 D(19,15,16,20) -153.9763 calculate D2E/DX2 analytically ! ! D58 D(23,15,16,17) 179.0784 calculate D2E/DX2 analytically ! ! D59 D(23,15,16,20) 25.4425 calculate D2E/DX2 analytically ! ! D60 D(16,15,19,18) 0.53 calculate D2E/DX2 analytically ! ! D61 D(23,15,19,18) -179.01 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,4) 106.7327 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,18) 0.0221 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,21) -151.7125 calculate D2E/DX2 analytically ! ! D65 D(20,16,17,4) -101.5477 calculate D2E/DX2 analytically ! ! D66 D(20,16,17,18) 151.7418 calculate D2E/DX2 analytically ! ! D67 D(20,16,17,21) 0.0071 calculate D2E/DX2 analytically ! ! D68 D(4,17,18,19) -111.7014 calculate D2E/DX2 analytically ! ! D69 D(4,17,18,22) 68.8799 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) 0.3029 calculate D2E/DX2 analytically ! ! D71 D(16,17,18,22) -179.1159 calculate D2E/DX2 analytically ! ! D72 D(21,17,18,19) 153.9587 calculate D2E/DX2 analytically ! ! D73 D(21,17,18,22) -25.4601 calculate D2E/DX2 analytically ! ! D74 D(16,17,21,3) -80.3975 calculate D2E/DX2 analytically ! ! D75 D(16,17,21,11) -131.6801 calculate D2E/DX2 analytically ! ! D76 D(18,17,21,3) 131.3119 calculate D2E/DX2 analytically ! ! D77 D(18,17,21,11) 80.0294 calculate D2E/DX2 analytically ! ! D78 D(17,18,19,15) -0.5161 calculate D2E/DX2 analytically ! ! D79 D(22,18,19,15) 179.0238 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520809 -1.110278 2.149803 2 6 0 0.756910 -0.533147 2.655838 3 6 0 0.730959 0.984221 2.783869 4 6 0 -0.566968 1.594194 2.377639 5 6 0 -1.755718 0.896023 2.577825 6 6 0 -1.731901 -0.496112 2.460814 7 1 0 1.570630 1.433026 2.189443 8 1 0 1.609423 -0.847308 1.996791 9 1 0 0.953665 -0.984642 3.668548 10 1 0 -0.499055 -2.177876 1.875991 11 1 0 -0.582138 2.692664 2.286169 12 1 0 -2.714175 1.430246 2.663551 13 1 0 -2.671402 -1.069415 2.453825 14 1 0 0.914901 1.266080 3.858516 15 6 0 -1.626021 -0.694187 -0.423259 16 6 0 -0.319309 -0.284158 0.161718 17 6 0 -0.343287 1.119173 0.279921 18 6 0 -1.665043 1.576626 -0.231480 19 8 0 -2.412940 0.454383 -0.639395 20 1 0 0.569862 -0.904262 0.022620 21 1 0 0.523763 1.783807 0.248944 22 8 0 -2.203037 2.663196 -0.371906 23 8 0 -2.126918 -1.759527 -0.745659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490542 0.000000 3 C 2.521089 1.522981 0.000000 4 C 2.714444 2.521037 1.490539 0.000000 5 C 2.394462 2.891697 2.496757 1.393069 0.000000 6 C 1.393080 2.496714 2.891613 2.394444 1.397247 7 H 3.293036 2.178418 1.122415 2.151911 3.391725 8 H 2.151849 1.122417 2.178460 3.292819 3.834185 9 H 2.120482 1.126117 2.169948 3.260240 3.473807 10 H 1.102366 2.211502 3.512269 3.805886 3.394205 11 H 3.805880 3.512202 2.211494 1.102376 2.165703 12 H 3.395446 3.987907 3.475970 2.172354 1.100629 13 H 2.172361 3.475876 3.987783 3.395476 2.171820 14 H 3.260068 2.169934 1.126120 2.120517 2.984847 15 C 2.831125 3.896811 4.319500 3.768727 3.398837 16 C 2.162304 2.727797 3.096372 2.915449 3.048553 17 C 2.915206 3.096059 2.727998 2.162428 2.706496 18 C 3.768187 4.318982 3.896678 2.830826 2.891996 19 O 3.715905 4.677791 4.677988 3.716083 3.313231 20 H 2.399356 2.665811 3.349151 3.616736 3.895950 21 H 3.616645 3.348996 2.666104 2.399373 3.377555 22 O 4.840249 5.305198 4.624522 3.373349 3.467551 23 O 3.374138 4.625003 5.305957 4.841061 4.270280 6 7 8 9 10 6 C 0.000000 7 H 3.834309 0.000000 8 H 3.391622 2.288787 0.000000 9 H 2.984886 2.900606 1.801013 0.000000 10 H 2.165700 4.173783 2.496134 2.597588 0.000000 11 H 3.394222 2.496087 4.173497 4.218085 4.888487 12 H 2.171824 4.310956 4.932071 4.504970 4.306454 13 H 1.100631 4.932236 4.310879 3.824115 2.506326 14 H 3.473391 1.801015 2.900826 2.259058 4.217880 15 C 2.892805 4.644333 4.043289 4.845826 2.959380 16 C 2.706693 3.260714 2.721147 3.795919 2.560705 17 C 3.048555 2.721738 3.260026 4.194153 3.666365 18 C 3.398406 4.043645 4.643574 5.350509 4.460633 19 O 3.313390 4.982861 4.982297 5.653601 4.113260 20 H 3.377794 3.340595 2.231878 3.666954 2.489911 21 H 3.895949 2.232603 3.340119 4.420726 4.403222 22 O 4.269368 4.723811 5.698177 6.292596 5.602907 23 O 3.468967 5.699042 4.723708 5.438351 3.114161 11 12 13 14 15 11 H 0.000000 12 H 2.506332 0.000000 13 H 4.306550 2.508808 0.000000 14 H 2.597795 3.824276 4.504361 0.000000 15 C 4.461104 3.902011 3.084028 5.350937 0.000000 16 C 3.666584 3.864419 3.376793 4.194380 1.489235 17 C 2.560850 3.376325 3.864699 3.796177 2.329838 18 C 2.959186 3.082745 3.901943 4.845680 2.279231 19 O 4.113474 3.457240 3.457857 5.653723 1.408960 20 H 4.403252 4.817608 4.055099 4.420806 2.250521 21 H 2.489844 4.054575 4.817827 3.667429 3.348713 22 O 3.113446 3.315936 4.704945 5.437825 3.406993 23 O 5.603600 4.705554 3.318044 6.293281 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.408504 0.000000 18 C 2.329833 1.489239 0.000000 19 O 2.360194 2.360202 1.408963 0.000000 20 H 1.092933 2.234801 3.348757 3.343844 0.000000 21 H 2.234917 1.092919 2.250467 3.343761 2.697974 22 O 3.538372 2.503508 1.220570 2.234830 4.535568 23 O 2.503497 3.538371 3.406997 2.234837 2.931613 21 22 23 21 H 0.000000 22 O 2.931589 0.000000 23 O 4.535478 4.439140 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 -1.303055 1.357387 0.297224 2 6 0 -2.401461 0.762161 -0.515749 3 6 0 -2.402016 -0.760820 -0.516024 4 6 0 -1.303800 -1.357057 0.296460 5 6 0 -0.846337 -0.698915 1.435854 6 6 0 -0.846207 0.698331 1.436350 7 1 0 -2.353210 -1.143522 -1.570050 8 1 0 -2.352058 1.145265 -1.569604 9 1 0 -3.375875 1.130488 -0.087974 10 1 0 -1.152698 2.444403 0.192343 11 1 0 -1.153954 -2.444083 0.190851 12 1 0 -0.349269 -1.255034 2.245199 13 1 0 -0.349349 1.253774 2.246291 14 1 0 -3.376596 -1.128569 -0.088122 15 6 0 1.467457 1.139391 -0.243159 16 6 0 0.277565 0.704536 -1.026024 17 6 0 0.277209 -0.703968 -1.026409 18 6 0 1.466585 -1.139840 -0.243318 19 8 0 2.154957 -0.000518 0.218490 20 1 0 -0.141765 1.349492 -1.802360 21 1 0 -0.142274 -1.348482 -1.803010 22 8 0 1.948571 -2.219997 0.057916 23 8 0 1.950398 2.219143 0.057994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577813 0.8580668 0.6509439 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 468.6189730693 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\ENDO_TS_optfreq_SE_AM1_(iii).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) = -0.515047650536E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=6.34D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-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= 11 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=6.58D-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 -- -1.55275 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18302 -0.97000 -0.89293 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 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 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083432 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140038 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083422 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150344 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 7 H 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 H 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 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909877 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909889 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900628 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861284 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847272 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 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 H 0.847296 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678887 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206865 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206898 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678899 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258665 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826745 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826728 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265279 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265257 Mulliken charges: 1 1 C -0.083432 2 C -0.140041 3 C -0.140038 4 C -0.083422 5 C -0.150344 6 C -0.150355 7 H 0.090123 8 H 0.090111 9 H 0.099372 10 H 0.138716 11 H 0.138723 12 H 0.152728 13 H 0.152704 14 H 0.099378 15 C 0.321113 16 C -0.206865 17 C -0.206898 18 C 0.321101 19 O -0.258665 20 H 0.173255 21 H 0.173272 22 O -0.265279 23 O -0.265257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055284 2 C 0.049442 3 C 0.049463 4 C 0.055301 5 C 0.002384 6 C 0.002348 15 C 0.321113 16 C -0.033610 17 C -0.033625 18 C 0.321101 19 O -0.258665 22 O -0.265279 23 O -0.265257 APT charges: 1 1 C -0.066559 2 C -0.041886 3 C -0.041915 4 C -0.066447 5 C -0.188991 6 C -0.188937 7 H 0.036107 8 H 0.036084 9 H 0.050485 10 H 0.098149 11 H 0.098155 12 H 0.147465 13 H 0.147453 14 H 0.050493 15 C 1.115041 16 C -0.150673 17 C -0.150730 18 C 1.114938 19 O -0.809763 20 H 0.116780 21 H 0.116795 22 O -0.710986 23 O -0.711058 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031590 2 C 0.044683 3 C 0.044685 4 C 0.031708 5 C -0.041526 6 C -0.041484 15 C 1.115041 16 C -0.033894 17 C -0.033935 18 C 1.114938 19 O -0.809763 22 O -0.710986 23 O -0.711058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0016 Z= -1.9278 Tot= 6.1662 N-N= 4.686189730693D+02 E-N=-8.394416450930D+02 KE=-4.711694873576D+01 Exact polarizability: 98.591 0.016 121.592 -0.858 0.002 82.633 Approx polarizability: 66.328 0.021 116.026 -0.825 0.001 72.231 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 --- -806.5506 -0.5930 -0.3515 -0.0104 1.3518 1.5764 Low frequencies --- 2.3737 62.4839 111.7474 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5112308 23.5555716 8.9840868 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 -- -806.5506 62.4839 111.7474 Red. masses -- 6.7020 4.3337 6.8006 Frc consts -- 2.5687 0.0100 0.0500 IR Inten -- 71.5558 1.5332 3.4383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 2 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 3 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 4 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 5 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 6 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 7 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 8 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 9 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 10 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 11 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 12 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 13 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 14 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 15 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 16 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 18 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 19 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 20 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 21 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 22 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 23 8 -0.01 0.00 0.00 0.03 -0.06 0.19 -0.21 0.01 0.15 4 5 6 A A A Frequencies -- 113.6314 166.3836 188.0310 Red. masses -- 7.1822 15.5206 2.2249 Frc consts -- 0.0546 0.2532 0.0463 IR Inten -- 0.2331 0.9931 0.4168 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 2 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 3 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 4 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.02 5 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 6 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 7 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 8 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 9 1 0.07 0.16 0.11 0.01 0.00 0.04 -0.11 -0.24 0.37 10 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 11 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 12 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 13 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 14 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 15 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 16 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 19 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 20 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 21 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 22 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 23 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 7 8 9 A A A Frequencies -- 221.7569 241.4063 340.3244 Red. masses -- 4.0734 3.2223 3.0425 Frc consts -- 0.1180 0.1106 0.2076 IR Inten -- 4.6907 0.6160 0.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 2 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 3 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 4 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 5 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 6 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 7 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 8 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 9 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 10 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 11 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 12 1 -0.24 0.00 0.26 -0.23 0.00 0.17 -0.31 0.00 0.14 13 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 14 1 0.15 0.01 -0.21 -0.09 -0.13 -0.35 0.03 0.00 0.33 15 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 16 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 17 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 18 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 19 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 20 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 21 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 22 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 23 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2929 447.4995 492.4056 Red. masses -- 10.8496 7.7046 2.1133 Frc consts -- 0.9837 0.9090 0.3019 IR Inten -- 18.4994 0.2201 0.3110 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 2 6 -0.05 0.00 0.05 0.00 0.04 -0.03 0.01 0.01 0.01 3 6 -0.05 0.00 0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 4 6 0.03 0.01 -0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 5 6 -0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 -0.08 6 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 7 1 -0.17 -0.01 0.05 0.03 0.01 0.04 0.14 0.04 -0.02 8 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 9 1 0.01 0.00 0.18 0.02 0.08 -0.01 0.09 0.01 0.19 10 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 11 1 0.10 0.02 -0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 12 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 13 1 -0.07 0.00 -0.01 -0.11 0.06 0.02 -0.53 0.06 0.26 14 1 0.01 0.00 0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 15 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 16 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 17 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 18 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 19 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 20 1 0.20 0.01 0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 21 1 0.20 -0.01 0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 22 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 23 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6559 583.2007 600.5892 Red. masses -- 6.4138 5.5388 5.4328 Frc consts -- 1.1417 1.1099 1.1546 IR Inten -- 11.8654 0.8276 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 0.05 0.31 -0.02 2 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 0.15 0.03 0.11 3 6 0.06 0.09 0.06 0.18 0.20 0.12 0.15 -0.03 0.11 4 6 0.04 -0.02 0.04 0.09 -0.06 0.12 0.05 -0.31 -0.02 5 6 0.01 -0.06 0.06 0.10 -0.18 0.17 -0.11 -0.02 -0.19 6 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 -0.11 0.02 -0.19 7 1 0.05 0.05 0.07 0.28 0.17 0.12 -0.11 0.03 0.08 8 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 -0.11 -0.03 0.08 9 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 0.16 -0.13 0.28 10 1 0.03 -0.02 0.02 0.06 -0.06 0.06 0.07 0.30 0.00 11 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 0.07 -0.30 0.00 12 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 -0.15 0.19 -0.01 13 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 -0.15 -0.19 -0.01 14 1 0.08 0.10 0.12 0.19 0.14 0.09 0.16 0.13 0.28 15 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 -0.07 0.00 0.08 16 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 -0.04 -0.01 0.05 17 6 0.19 -0.13 0.01 -0.06 0.05 0.02 -0.04 0.01 0.05 18 6 0.23 0.13 0.04 -0.09 -0.04 0.00 -0.07 0.00 0.08 19 8 0.00 0.20 0.00 0.00 -0.06 0.00 0.01 0.00 -0.06 20 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 -0.06 0.00 0.06 21 1 0.32 -0.33 0.11 -0.12 0.09 0.01 -0.06 0.00 0.06 22 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 0.02 0.01 -0.02 23 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.8537 698.3345 732.2893 Red. masses -- 7.2703 12.1321 5.8991 Frc consts -- 1.9682 3.4859 1.8638 IR Inten -- 6.6299 1.3965 5.9336 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 2 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 3 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 4 6 0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 5 6 0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 6 6 0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 7 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 8 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 9 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 10 1 0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 11 1 0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 12 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 13 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 14 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 15 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 16 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 17 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 18 6 -0.26 0.04 0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 19 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 0.02 0.00 20 1 0.31 0.09 -0.15 0.01 0.25 0.13 0.41 -0.19 -0.20 21 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 -0.41 -0.19 0.20 22 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 23 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 19 20 21 A A A Frequencies -- 773.3465 800.3205 801.8534 Red. masses -- 6.3588 1.2578 1.1394 Frc consts -- 2.2407 0.4747 0.4317 IR Inten -- 2.2987 1.1016 62.3648 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 3 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 4 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 6 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 7 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.13 0.08 -0.01 8 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.13 -0.08 -0.01 9 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.08 -0.12 10 1 -0.13 0.05 0.12 -0.07 0.05 0.03 0.39 -0.08 -0.27 11 1 0.13 0.05 -0.12 -0.07 -0.05 0.03 0.39 0.08 -0.27 12 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 13 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 14 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 15 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 18 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 21 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 22 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6874 895.8046 973.9924 Red. masses -- 1.5255 1.1396 1.5936 Frc consts -- 0.6955 0.5388 0.8907 IR Inten -- 1.6574 15.7639 0.1876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 2 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 3 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 4 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 5 6 -0.01 -0.05 0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 6 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 7 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 8 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 9 1 0.15 -0.02 0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 10 1 -0.45 0.18 0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 11 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 12 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 13 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 0.21 -0.05 -0.21 14 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 15 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 17 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 20 1 -0.02 -0.06 0.01 0.35 -0.09 -0.31 -0.30 0.15 0.31 21 1 0.01 -0.06 0.00 0.35 0.09 -0.31 0.30 0.16 -0.31 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7473 982.9036 995.1541 Red. masses -- 1.3122 1.4265 1.9015 Frc consts -- 0.7436 0.8120 1.1095 IR Inten -- 1.7831 6.1732 0.0633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 -0.12 0.00 2 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 0.04 -0.08 3 6 -0.01 -0.03 -0.03 0.02 0.00 -0.01 0.00 0.04 0.08 4 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 -0.12 0.00 5 6 0.05 0.00 0.00 -0.11 -0.02 0.06 -0.04 0.06 -0.08 6 6 0.05 0.00 0.00 0.11 -0.02 -0.06 0.04 0.06 0.08 7 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 0.24 0.06 0.08 8 1 -0.05 0.18 0.03 0.02 -0.03 0.00 -0.24 0.06 -0.08 9 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 0.11 0.13 0.14 10 1 0.38 -0.05 -0.23 0.19 -0.03 -0.14 -0.27 -0.06 0.14 11 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 0.26 -0.06 -0.14 12 1 -0.18 -0.01 0.14 0.49 0.03 -0.26 -0.10 0.08 -0.02 13 1 -0.19 0.01 0.15 -0.49 0.03 0.26 0.10 0.08 0.02 14 1 -0.07 0.16 0.01 0.04 -0.01 0.06 -0.11 0.13 -0.14 15 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 16 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 -0.01 -0.04 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 -0.01 0.04 18 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 -0.33 0.15 0.31 21 1 0.24 0.18 -0.27 0.22 0.11 -0.21 0.33 0.15 -0.31 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7295 1060.3837 1071.3562 Red. masses -- 2.1778 1.6516 1.9850 Frc consts -- 1.4382 1.0941 1.3424 IR Inten -- 1.7677 2.3125 7.1471 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 2 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.02 0.00 -0.04 3 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 4 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 5 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 6 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 7 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 8 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 9 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 10 1 0.25 0.09 0.45 -0.22 0.01 0.08 0.04 -0.03 -0.04 11 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 12 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 13 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 14 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 15 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 16 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 17 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 18 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 19 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 20 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 21 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 22 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 23 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0543 1099.5299 1099.7020 Red. masses -- 1.5996 2.3303 1.7805 Frc consts -- 1.1281 1.6599 1.2686 IR Inten -- 5.1880 7.7859 13.9663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 2 6 0.03 -0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 3 6 0.03 0.03 0.02 -0.02 -0.02 -0.01 0.10 -0.01 0.02 4 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.10 0.08 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 7 1 0.06 -0.05 0.05 0.00 -0.03 0.00 0.08 -0.25 0.10 8 1 0.06 0.05 0.05 0.01 0.04 0.01 -0.08 -0.25 -0.10 9 1 -0.05 -0.19 -0.01 0.02 0.03 0.04 -0.23 -0.18 -0.22 10 1 0.03 -0.03 -0.16 0.04 0.00 0.05 -0.05 0.11 0.16 11 1 0.03 0.03 -0.16 0.03 -0.01 0.06 0.05 0.11 -0.16 12 1 -0.02 -0.03 -0.01 0.00 0.02 0.01 -0.14 -0.34 -0.19 13 1 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.14 -0.34 0.19 14 1 -0.05 0.19 -0.01 0.00 -0.02 0.03 0.23 -0.18 0.23 15 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.02 0.00 16 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 0.00 17 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 18 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 19 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 20 1 0.27 0.55 0.16 0.43 0.42 0.28 0.00 0.13 0.15 21 1 0.27 -0.55 0.16 0.42 -0.43 0.29 0.02 0.11 -0.13 22 8 0.02 -0.05 0.02 -0.04 0.06 -0.02 0.00 -0.01 0.00 23 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4577 1170.7460 1182.0080 Red. masses -- 1.2129 1.1503 1.2220 Frc consts -- 0.9706 0.9290 1.0059 IR Inten -- 1.6732 1.5676 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 2 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 3 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 4 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 5 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 6 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 7 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 8 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 9 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 10 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 11 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 12 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 13 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 14 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 21 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5343 1204.0969 1208.9269 Red. masses -- 1.4140 1.1488 3.0725 Frc consts -- 1.2028 0.9813 2.6457 IR Inten -- 1.1218 32.9172 234.2136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 2 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 3 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 4 6 -0.03 0.08 0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 5 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 7 1 0.02 0.08 -0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 8 1 0.02 -0.08 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 9 1 0.13 0.12 0.13 -0.01 0.01 0.00 0.03 0.04 0.01 10 1 0.14 -0.09 0.15 0.33 -0.01 0.46 -0.18 0.00 -0.31 11 1 0.14 0.09 0.15 -0.33 -0.01 -0.46 0.18 0.00 0.31 12 1 0.04 0.56 0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 13 1 0.04 -0.56 0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 14 1 0.13 -0.12 0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 15 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 16 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 17 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.02 18 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 19 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 20 1 0.07 -0.01 -0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 21 1 0.07 0.00 -0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 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 -0.01 0.00 -0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4032 1306.5275 1335.6666 Red. masses -- 1.1164 2.8471 1.3215 Frc consts -- 1.0121 2.8634 1.3890 IR Inten -- 2.6969 10.9716 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 2 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 3 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 4 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 5 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 6 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 7 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 8 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 9 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 10 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 11 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 12 1 0.02 0.04 0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 13 1 0.02 -0.04 0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 14 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 15 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 16 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 17 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01 21 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 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 0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4006 1391.4845 1403.8148 Red. masses -- 1.1136 8.0204 1.4365 Frc consts -- 1.2702 9.1496 1.6679 IR Inten -- 2.7395 207.5242 10.5476 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 2 6 0.03 -0.05 0.02 0.02 0.01 0.01 -0.08 -0.08 -0.06 3 6 -0.03 -0.05 -0.02 0.02 0.00 0.01 -0.08 0.08 -0.06 4 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 5 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 6 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 7 1 0.43 0.24 -0.08 -0.18 -0.07 0.02 0.48 0.11 -0.03 8 1 -0.44 0.24 0.08 -0.13 0.04 0.01 0.48 -0.12 -0.03 9 1 -0.07 0.25 -0.41 -0.02 0.07 -0.11 0.11 -0.17 0.42 10 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 11 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 12 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 13 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 14 1 0.07 0.25 0.41 -0.03 -0.10 -0.16 0.11 0.17 0.42 15 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 19 8 0.00 0.00 0.00 -0.28 0.00 -0.18 -0.01 0.00 -0.01 20 1 0.03 0.01 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 21 1 -0.03 0.02 0.00 -0.22 0.24 -0.18 -0.04 0.02 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.1926 1441.3725 1479.9742 Red. masses -- 2.0953 2.3167 5.6577 Frc consts -- 2.4481 2.8358 7.3012 IR Inten -- 1.5397 3.1206 98.1823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 2 6 0.03 0.21 0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 3 6 0.03 -0.21 0.02 0.14 -0.11 0.11 0.05 0.00 0.02 4 6 -0.02 0.05 -0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 5 6 0.00 0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 6 6 0.00 -0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 7 1 0.21 0.37 -0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 8 1 0.21 -0.37 -0.16 0.26 0.35 0.10 0.08 0.10 0.05 9 1 -0.05 -0.34 0.25 0.17 0.30 0.19 0.13 0.16 0.09 10 1 -0.18 -0.04 -0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 11 1 -0.18 0.04 -0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 12 1 0.00 0.07 0.03 0.03 0.24 0.13 0.05 0.06 0.01 13 1 0.00 -0.07 0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 14 1 -0.05 0.34 0.25 -0.17 0.30 -0.19 0.13 -0.16 0.09 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 21 1 -0.02 0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9296 1672.4253 1695.3027 Red. masses -- 4.5386 9.5408 8.4337 Frc consts -- 6.3825 15.7227 14.2811 IR Inten -- 2.7985 13.5431 18.2374 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.14 0.34 2 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 3 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 4 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 5 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 6 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 7 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 8 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 9 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 10 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 11 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 12 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 13 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 14 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.00 0.00 17 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 21 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 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 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3417 2175.7707 2985.6000 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1664 35.9180 5.7044 IR Inten -- 616.7658 199.8037 0.5087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 10 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 15 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 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 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.1132 3078.4222 3079.3081 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8570 5.8772 IR Inten -- 11.2997 6.3347 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 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 3 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.19 0.54 8 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 9 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.17 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4250 3165.3957 3179.5179 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3635 6.3608 6.4201 IR Inten -- 49.6953 10.5217 45.9664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 5 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 6 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 7 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.65 -0.07 0.10 0.69 -0.07 -0.02 -0.16 0.02 11 1 -0.10 0.70 0.07 0.09 -0.64 -0.07 0.02 -0.15 -0.02 12 1 0.07 -0.08 0.12 -0.08 0.09 -0.13 0.31 -0.35 0.51 13 1 -0.07 -0.08 -0.11 -0.09 -0.10 -0.14 -0.31 -0.35 -0.51 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 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 -- 3189.8868 3220.1975 3227.0067 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6019 6.6720 IR Inten -- 73.8931 52.8065 86.2558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 11 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 12 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 0.02 -0.28 0.42 -0.50 0.27 -0.41 0.49 21 1 0.01 0.02 0.02 0.27 0.41 0.49 0.27 0.42 0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.860852103.264352772.49897 X 0.99984 -0.00003 0.01763 Y 0.00003 1.00000 -0.00001 Z -0.01763 0.00001 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 0.85807 0.65094 1 imaginary frequencies ignored. Zero-point vibrational energy 485712.0 (Joules/Mol) 116.08795 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.90 160.78 163.49 239.39 270.53 (Kelvin) 319.06 347.33 489.65 564.42 643.85 708.46 790.83 839.09 864.11 975.28 1004.75 1053.60 1112.67 1151.48 1153.69 1265.67 1288.86 1401.36 1411.07 1414.18 1431.80 1523.27 1525.65 1541.44 1574.10 1581.98 1582.22 1676.83 1684.44 1700.64 1728.74 1732.42 1739.37 1784.66 1879.80 1921.72 2001.91 2002.03 2019.77 2026.07 2073.81 2129.35 2222.81 2406.24 2439.16 3020.48 3130.44 4295.61 4328.00 4429.16 4430.43 4552.90 4554.29 4574.61 4589.53 4633.14 4642.94 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144626 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 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.560 Vibration 1 0.597 1.972 4.377 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 0.340189D-68 -68.468279 -157.654039 Total V=0 0.421381D+17 16.624675 38.279729 Vib (Bot) 0.351780D-82 -82.453729 -189.856727 Vib (Bot) 1 0.330392D+01 0.519030 1.195111 Vib (Bot) 2 0.183213D+01 0.262955 0.605477 Vib (Bot) 3 0.180101D+01 0.255516 0.588347 Vib (Bot) 4 0.121263D+01 0.083728 0.192790 Vib (Bot) 5 0.106516D+01 0.027415 0.063124 Vib (Bot) 6 0.891325D+00 -0.049964 -0.115046 Vib (Bot) 7 0.811722D+00 -0.090593 -0.208597 Vib (Bot) 8 0.545500D+00 -0.263205 -0.606052 Vib (Bot) 9 0.456893D+00 -0.340185 -0.783305 Vib (Bot) 10 0.383989D+00 -0.415681 -0.957142 Vib (Bot) 11 0.336019D+00 -0.473636 -1.090588 Vib (Bot) 12 0.285605D+00 -0.544235 -1.253146 Vib (Bot) 13 0.260448D+00 -0.584279 -1.345352 Vib (Bot) 14 0.248471D+00 -0.604724 -1.392427 Vib (V=0) 0.435738D+03 2.639225 6.077041 Vib (V=0) 1 0.384154D+01 0.584506 1.345874 Vib (V=0) 2 0.239913D+01 0.380053 0.875105 Vib (V=0) 3 0.236913D+01 0.374588 0.862521 Vib (V=0) 4 0.181167D+01 0.258078 0.594247 Vib (V=0) 5 0.167668D+01 0.224449 0.516813 Vib (V=0) 6 0.152199D+01 0.182411 0.420018 Vib (V=0) 7 0.145336D+01 0.162373 0.373877 Vib (V=0) 8 0.123998D+01 0.093415 0.215095 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113043D+01 0.053245 0.122602 Vib (V=0) 11 0.110242D+01 0.042347 0.097507 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 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 0.103546D+07 6.015134 13.850358 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001967 0.000002875 -0.000002399 2 6 -0.000014226 0.000001971 0.000001839 3 6 -0.000023442 -0.000021615 -0.000000218 4 6 0.000008951 0.000014961 -0.000021583 5 6 0.000014688 -0.000030605 -0.000001653 6 6 -0.000006112 0.000022121 -0.000025843 7 1 -0.000002393 0.000005364 -0.000001286 8 1 0.000006058 0.000001539 0.000003438 9 1 0.000014636 -0.000000032 -0.000001812 10 1 0.000000110 -0.000000068 -0.000000058 11 1 -0.000001980 -0.000006735 -0.000003854 12 1 0.000001409 0.000000665 0.000007338 13 1 0.000001918 0.000001017 -0.000005403 14 1 0.000011524 0.000004681 -0.000004126 15 6 -0.000003884 -0.000001145 0.000014338 16 6 0.000007961 0.000002563 0.000009866 17 6 -0.000035384 0.000013606 0.000033157 18 6 0.000005080 -0.000003256 -0.000015205 19 8 0.000002139 -0.000001378 0.000004668 20 1 -0.000000890 -0.000001569 0.000000979 21 1 0.000012306 -0.000009527 0.000007532 22 8 0.000001271 0.000000514 -0.000001402 23 8 0.000002227 0.000004053 0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035384 RMS 0.000011130 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041805 RMS 0.000007449 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 --- -0.12704 0.00115 0.00430 0.00651 0.00896 Eigenvalues --- 0.01007 0.01063 0.01233 0.01287 0.01498 Eigenvalues --- 0.01830 0.02108 0.02293 0.02515 0.02631 Eigenvalues --- 0.03189 0.03502 0.03666 0.03756 0.04071 Eigenvalues --- 0.04226 0.04701 0.05194 0.05426 0.05690 Eigenvalues --- 0.08060 0.08272 0.08524 0.09195 0.10443 Eigenvalues --- 0.11014 0.11205 0.12152 0.12543 0.14219 Eigenvalues --- 0.16521 0.17032 0.18539 0.18800 0.29255 Eigenvalues --- 0.29512 0.30642 0.31608 0.31680 0.32233 Eigenvalues --- 0.33007 0.34156 0.35190 0.35622 0.36414 Eigenvalues --- 0.36503 0.37755 0.39013 0.39907 0.42009 Eigenvalues --- 0.44384 0.47742 0.54903 0.56984 0.66523 Eigenvalues --- 0.73022 1.17463 1.18545 Eigenvectors required to have negative eigenvalues: R13 R22 R2 D65 A48 1 0.50654 -0.21649 -0.19485 0.19061 0.18768 R15 D7 D64 R11 D1 1 0.18672 -0.16941 -0.16186 -0.15899 0.15585 Angle between quadratic step and forces= 71.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023253 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81670 R2 2.63254 0.00000 0.00000 -0.00005 -0.00005 2.63249 R3 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R4 2.87802 -0.00001 0.00000 -0.00003 -0.00003 2.87799 R5 2.12106 0.00000 0.00000 0.00002 0.00002 2.12108 R6 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R7 2.81671 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R8 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 R9 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R10 5.03821 -0.00001 0.00000 -0.00065 -0.00065 5.03756 R11 2.63252 -0.00001 0.00000 -0.00003 -0.00003 2.63249 R12 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R13 4.08640 -0.00004 0.00000 -0.00008 -0.00008 4.08632 R14 4.53416 -0.00001 0.00000 -0.00016 -0.00016 4.53400 R15 2.64041 -0.00002 0.00000 -0.00001 -0.00001 2.64040 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R18 4.70512 0.00000 0.00000 0.00003 0.00003 4.70515 R19 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R20 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66169 -0.00001 0.00000 -0.00003 -0.00003 2.66166 R23 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R24 2.81425 0.00000 0.00000 -0.00002 -0.00002 2.81424 R25 2.06532 0.00001 0.00000 0.00002 0.00002 2.06534 R26 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09294 0.00000 0.00000 0.00009 0.00009 2.09302 A2 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A3 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A4 1.98199 -0.00001 0.00000 0.00001 0.00001 1.98199 A5 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A6 1.87532 0.00001 0.00000 0.00014 0.00014 1.87546 A7 1.91896 0.00000 0.00000 -0.00006 -0.00006 1.91890 A8 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A9 1.85783 0.00000 0.00000 -0.00013 -0.00013 1.85771 A10 1.98193 0.00000 0.00000 0.00006 0.00006 1.98199 A11 1.91890 -0.00001 0.00000 0.00000 0.00000 1.91890 A12 1.90372 0.00001 0.00000 0.00005 0.00005 1.90377 A13 1.79281 -0.00001 0.00000 0.00018 0.00018 1.79299 A14 1.92139 0.00000 0.00000 -0.00008 -0.00008 1.92130 A15 1.87537 0.00000 0.00000 0.00009 0.00009 1.87546 A16 1.85783 0.00000 0.00000 -0.00013 -0.00013 1.85771 A17 0.96998 0.00000 0.00000 -0.00032 -0.00032 0.96966 A18 2.57730 0.00000 0.00000 -0.00030 -0.00030 2.57700 A19 2.09301 0.00000 0.00000 0.00001 0.00001 2.09303 A20 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A21 1.65531 0.00000 0.00000 -0.00011 -0.00011 1.65520 A22 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A23 1.68865 -0.00002 0.00000 -0.00004 -0.00004 1.68861 A24 2.15917 -0.00001 0.00000 0.00000 0.00000 2.15917 A25 1.71108 0.00001 0.00000 0.00002 0.00002 1.71110 A26 2.06322 0.00000 0.00000 0.00005 0.00005 2.06326 A27 2.10719 0.00000 0.00000 -0.00002 -0.00002 2.10716 A28 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10013 A29 2.06323 0.00000 0.00000 0.00003 0.00003 2.06326 A30 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A31 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A32 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A33 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A34 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A35 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A36 2.10325 0.00000 0.00000 0.00004 0.00004 2.10329 A37 2.20164 0.00000 0.00000 0.00007 0.00007 2.20170 A38 1.87762 -0.00002 0.00000 -0.00005 -0.00005 1.87757 A39 1.74552 0.00000 0.00000 0.00020 0.00020 1.74572 A40 1.86746 0.00001 0.00000 0.00001 0.00001 1.86748 A41 2.20187 0.00000 0.00000 -0.00016 -0.00016 2.20170 A42 2.10317 0.00000 0.00000 0.00012 0.00012 2.10329 A43 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A44 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A45 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A46 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A47 0.88413 0.00000 0.00000 0.00007 0.00007 0.88420 A48 1.42258 -0.00002 0.00000 0.00014 0.00014 1.42271 A49 1.41661 -0.00001 0.00000 -0.00004 -0.00004 1.41657 D1 -0.56231 0.00000 0.00000 0.00011 0.00011 -0.56220 D2 -2.72232 0.00001 0.00000 0.00018 0.00018 -2.72214 D3 1.54460 0.00000 0.00000 0.00025 0.00025 1.54484 D4 2.96500 0.00000 0.00000 -0.00021 -0.00021 2.96480 D5 0.80500 0.00000 0.00000 -0.00014 -0.00014 0.80486 D6 -1.21127 0.00000 0.00000 -0.00007 -0.00007 -1.21134 D7 0.58826 0.00000 0.00000 -0.00049 -0.00049 0.58778 D8 -2.72296 0.00000 0.00000 -0.00042 -0.00042 -2.72339 D9 -2.95342 0.00000 0.00000 -0.00016 -0.00016 -2.95357 D10 0.01854 0.00000 0.00000 -0.00009 -0.00009 0.01845 D11 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D12 -2.16158 0.00001 0.00000 0.00034 0.00034 -2.16125 D13 2.09057 0.00001 0.00000 0.00046 0.00046 2.09103 D14 -1.15483 0.00001 0.00000 0.00005 0.00005 -1.15478 D15 2.16101 0.00000 0.00000 0.00024 0.00024 2.16125 D16 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D17 -2.03133 0.00001 0.00000 0.00043 0.00043 -2.03091 D18 1.00645 0.00000 0.00000 0.00002 0.00002 1.00647 D19 -2.09110 -0.00001 0.00000 0.00007 0.00007 -2.09103 D20 2.03077 0.00000 0.00000 0.00014 0.00014 2.03091 D21 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D22 3.03752 0.00000 0.00000 -0.00015 -0.00015 3.03737 D23 0.56257 0.00000 0.00000 -0.00036 -0.00036 0.56220 D24 -2.96457 0.00001 0.00000 -0.00022 -0.00022 -2.96480 D25 -1.19420 0.00002 0.00000 -0.00026 -0.00026 -1.19446 D26 2.72253 -0.00001 0.00000 -0.00038 -0.00038 2.72214 D27 -0.80461 0.00000 0.00000 -0.00024 -0.00024 -0.80486 D28 0.96576 0.00001 0.00000 -0.00028 -0.00028 0.96548 D29 -1.54431 -0.00001 0.00000 -0.00053 -0.00053 -1.54484 D30 1.21173 0.00000 0.00000 -0.00039 -0.00039 1.21134 D31 2.98211 0.00001 0.00000 -0.00042 -0.00042 2.98168 D32 2.44706 0.00000 0.00000 -0.00005 -0.00005 2.44700 D33 0.95473 0.00001 0.00000 0.00012 0.00012 0.95485 D34 -1.99273 0.00000 0.00000 -0.00019 -0.00019 -1.99292 D35 2.79812 0.00001 0.00000 -0.00002 -0.00002 2.79811 D36 -0.87869 0.00000 0.00000 -0.00070 -0.00070 -0.87939 D37 -2.37101 0.00000 0.00000 -0.00053 -0.00053 -2.37154 D38 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D39 2.72341 0.00000 0.00000 -0.00002 -0.00002 2.72339 D40 2.95372 -0.00001 0.00000 -0.00015 -0.00015 2.95357 D41 -0.01828 -0.00001 0.00000 -0.00017 -0.00017 -0.01845 D42 1.15001 -0.00001 0.00000 -0.00014 -0.00014 1.14986 D43 -1.82199 -0.00001 0.00000 -0.00017 -0.00017 -1.82216 D44 1.19988 -0.00001 0.00000 -0.00027 -0.00027 1.19960 D45 -1.77212 0.00000 0.00000 -0.00030 -0.00030 -1.77242 D46 1.10671 0.00000 0.00000 0.00002 0.00002 1.10674 D47 3.05364 0.00000 0.00000 0.00010 0.00010 3.05374 D48 -1.00406 0.00000 0.00000 0.00004 0.00004 -1.00402 D49 0.94287 0.00000 0.00000 0.00011 0.00011 0.94299 D50 -3.12731 0.00000 0.00000 0.00003 0.00003 -3.12728 D51 -1.18038 0.00000 0.00000 0.00011 0.00011 -1.18027 D52 -0.00043 0.00001 0.00000 0.00043 0.00043 0.00000 D53 -2.97310 0.00001 0.00000 0.00037 0.00037 -2.97273 D54 2.97228 0.00000 0.00000 0.00046 0.00046 2.97273 D55 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D56 -0.00594 0.00000 0.00000 0.00028 0.00028 -0.00566 D57 -2.68739 0.00000 0.00000 0.00004 0.00004 -2.68735 D58 3.12551 0.00000 0.00000 0.00027 0.00027 3.12578 D59 0.44405 0.00000 0.00000 0.00003 0.00003 0.44409 D60 0.00925 0.00000 0.00000 -0.00004 -0.00004 0.00921 D61 -3.12431 0.00000 0.00000 -0.00003 -0.00003 -3.12435 D62 1.86284 -0.00001 0.00000 -0.00018 -0.00018 1.86266 D63 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D64 -2.64788 -0.00001 0.00000 -0.00037 -0.00037 -2.64825 D65 -1.77234 0.00000 0.00000 0.00006 0.00006 -1.77228 D66 2.64839 0.00000 0.00000 -0.00014 -0.00014 2.64825 D67 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D68 -1.94956 0.00002 0.00000 0.00034 0.00034 -1.94921 D69 1.20218 0.00001 0.00000 0.00036 0.00036 1.20254 D70 0.00529 0.00000 0.00000 0.00037 0.00037 0.00566 D71 -3.12616 0.00000 0.00000 0.00039 0.00039 -3.12578 D72 2.68709 0.00000 0.00000 0.00026 0.00026 2.68735 D73 -0.44436 0.00000 0.00000 0.00028 0.00028 -0.44409 D74 -1.40320 0.00002 0.00000 0.00014 0.00014 -1.40306 D75 -2.29825 0.00001 0.00000 0.00008 0.00008 -2.29817 D76 2.29183 0.00001 0.00000 0.00021 0.00021 2.29203 D77 1.39678 0.00001 0.00000 0.00014 0.00014 1.39692 D78 -0.00901 0.00000 0.00000 -0.00020 -0.00020 -0.00921 D79 3.12456 0.00001 0.00000 -0.00021 -0.00021 3.12435 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-3.744345D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1024 -DE/DX = 0.0 ! ! R4 R(2,3) 1.523 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1224 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1261 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1224 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R10 R(3,21) 2.6661 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1024 -DE/DX = 0.0 ! ! R13 R(4,17) 2.1624 -DE/DX = 0.0 ! ! R14 R(4,21) 2.3994 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R16 R(5,12) 1.1006 -DE/DX = 0.0 ! ! R17 R(6,13) 1.1006 -DE/DX = 0.0 ! ! R18 R(11,21) 2.4898 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9164 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.2567 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.9718 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.5596 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.0822 -DE/DX = 0.0 ! ! A6 A(1,2,9) 107.4482 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.948 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.0765 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.4459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5562 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.9449 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.0753 -DE/DX = 0.0 ! ! A13 A(2,3,21) 102.7206 -DE/DX = 0.0 ! ! A14 A(4,3,7) 110.0874 -DE/DX = 0.0 ! ! A15 A(4,3,14) 107.4509 -DE/DX = 0.0 ! ! A16 A(7,3,14) 106.4461 -DE/DX = 0.0 ! ! A17 A(7,3,21) 55.5755 -DE/DX = 0.0 ! ! A18 A(14,3,21) 147.6685 -DE/DX = 0.0 ! ! A19 A(3,4,5) 119.9208 -DE/DX = 0.0 ! ! A20 A(3,4,11) 116.2556 -DE/DX = 0.0 ! ! A21 A(3,4,17) 94.8424 -DE/DX = 0.0 ! ! A22 A(5,4,11) 119.9722 -DE/DX = 0.0 ! ! A23 A(5,4,17) 96.7523 -DE/DX = 0.0 ! ! A24 A(5,4,21) 123.7116 -DE/DX = 0.0 ! ! A25 A(11,4,17) 98.0376 -DE/DX = 0.0 ! ! A26 A(4,5,6) 118.2137 -DE/DX = 0.0 ! ! A27 A(4,5,12) 120.7329 -DE/DX = 0.0 ! ! A28 A(6,5,12) 120.3294 -DE/DX = 0.0 ! ! A29 A(1,6,5) 118.2144 -DE/DX = 0.0 ! ! A30 A(1,6,13) 120.7325 -DE/DX = 0.0 ! ! A31 A(5,6,13) 120.3288 -DE/DX = 0.0 ! ! A32 A(16,15,19) 109.0183 -DE/DX = 0.0 ! ! A33 A(16,15,23) 134.761 -DE/DX = 0.0 ! ! A34 A(19,15,23) 116.2185 -DE/DX = 0.0 ! ! A35 A(15,16,17) 106.9984 -DE/DX = 0.0 ! ! A36 A(15,16,20) 120.5071 -DE/DX = 0.0 ! ! A37 A(17,16,20) 126.1445 -DE/DX = 0.0 ! ! A38 A(4,17,16) 107.5798 -DE/DX = 0.0 ! ! A39 A(4,17,18) 100.0111 -DE/DX = 0.0 ! ! A40 A(16,17,18) 106.9978 -DE/DX = 0.0 ! ! A41 A(16,17,21) 126.1576 -DE/DX = 0.0 ! ! A42 A(18,17,21) 120.5028 -DE/DX = 0.0 ! ! A43 A(17,18,19) 109.0185 -DE/DX = 0.0 ! ! A44 A(17,18,22) 134.7617 -DE/DX = 0.0 ! ! A45 A(19,18,22) 116.2176 -DE/DX = 0.0 ! ! A46 A(15,19,18) 107.9643 -DE/DX = 0.0 ! ! A47 A(3,21,11) 50.6569 -DE/DX = 0.0 ! ! A48 A(3,21,17) 81.5077 -DE/DX = 0.0 ! ! A49 A(11,21,17) 81.1656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.2182 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -155.9773 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 88.4989 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 169.8822 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 46.123 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -69.4007 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 33.705 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -156.0143 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -169.2183 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) 1.0624 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0154 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -123.8495 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 119.7809 -DE/DX = 0.0 ! ! D14 D(1,2,3,21) -66.1668 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 123.8168 -DE/DX = 0.0 ! ! D16 D(8,2,3,7) -0.0173 -DE/DX = 0.0 ! ! D17 D(8,2,3,14) -116.3869 -DE/DX = 0.0 ! ! D18 D(8,2,3,21) 57.6654 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -119.8113 -DE/DX = 0.0 ! ! D20 D(9,2,3,7) 116.3546 -DE/DX = 0.0 ! ! D21 D(9,2,3,14) -0.015 -DE/DX = 0.0 ! ! D22 D(9,2,3,21) 174.0373 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 32.2327 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -169.8575 -DE/DX = 0.0 ! ! D25 D(2,3,4,17) -68.4226 -DE/DX = 0.0 ! ! D26 D(7,3,4,5) 155.9892 -DE/DX = 0.0 ! ! D27 D(7,3,4,11) -46.1009 -DE/DX = 0.0 ! ! D28 D(7,3,4,17) 55.334 -DE/DX = 0.0 ! ! D29 D(14,3,4,5) -88.4826 -DE/DX = 0.0 ! ! D30 D(14,3,4,11) 69.4272 -DE/DX = 0.0 ! ! D31 D(14,3,4,17) 170.8621 -DE/DX = 0.0 ! ! D32 D(2,3,21,11) 140.206 -DE/DX = 0.0 ! ! D33 D(2,3,21,17) 54.702 -DE/DX = 0.0 ! ! D34 D(7,3,21,11) -114.1752 -DE/DX = 0.0 ! ! D35 D(7,3,21,17) 160.3208 -DE/DX = 0.0 ! ! D36 D(14,3,21,11) -50.345 -DE/DX = 0.0 ! ! D37 D(14,3,21,17) -135.8491 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -33.6773 -DE/DX = 0.0 ! ! D39 D(3,4,5,12) 156.0397 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) 169.2357 -DE/DX = 0.0 ! ! D41 D(11,4,5,12) -1.0473 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 65.8905 -DE/DX = 0.0 ! ! D43 D(17,4,5,12) -104.3925 -DE/DX = 0.0 ! ! D44 D(21,4,5,6) 68.7479 -DE/DX = 0.0 ! ! D45 D(21,4,5,12) -101.5351 -DE/DX = 0.0 ! ! D46 D(3,4,17,16) 63.41 -DE/DX = 0.0 ! ! D47 D(3,4,17,18) 174.9609 -DE/DX = 0.0 ! ! D48 D(5,4,17,16) -57.5283 -DE/DX = 0.0 ! ! D49 D(5,4,17,18) 54.0226 -DE/DX = 0.0 ! ! D50 D(11,4,17,16) -179.1817 -DE/DX = 0.0 ! ! D51 D(11,4,17,18) -67.6308 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -0.0248 -DE/DX = 0.0 ! ! D53 D(4,5,6,13) -170.3462 -DE/DX = 0.0 ! ! D54 D(12,5,6,1) 170.2989 -DE/DX = 0.0 ! ! D55 D(12,5,6,13) -0.0225 -DE/DX = 0.0 ! ! D56 D(19,15,16,17) -0.3404 -DE/DX = 0.0 ! ! D57 D(19,15,16,20) -153.9763 -DE/DX = 0.0 ! ! D58 D(23,15,16,17) 179.0784 -DE/DX = 0.0 ! ! D59 D(23,15,16,20) 25.4425 -DE/DX = 0.0 ! ! D60 D(16,15,19,18) 0.53 -DE/DX = 0.0 ! ! D61 D(23,15,19,18) -179.01 -DE/DX = 0.0 ! ! D62 D(15,16,17,4) 106.7327 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) 0.0221 -DE/DX = 0.0 ! ! D64 D(15,16,17,21) -151.7125 -DE/DX = 0.0 ! ! D65 D(20,16,17,4) -101.5477 -DE/DX = 0.0 ! ! D66 D(20,16,17,18) 151.7418 -DE/DX = 0.0 ! ! D67 D(20,16,17,21) 0.0071 -DE/DX = 0.0 ! ! D68 D(4,17,18,19) -111.7014 -DE/DX = 0.0 ! ! D69 D(4,17,18,22) 68.8799 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 0.3029 -DE/DX = 0.0 ! ! D71 D(16,17,18,22) -179.1159 -DE/DX = 0.0 ! ! D72 D(21,17,18,19) 153.9587 -DE/DX = 0.0 ! ! D73 D(21,17,18,22) -25.4601 -DE/DX = 0.0 ! ! D74 D(16,17,21,3) -80.3975 -DE/DX = 0.0 ! ! D75 D(16,17,21,11) -131.6801 -DE/DX = 0.0 ! ! D76 D(18,17,21,3) 131.3119 -DE/DX = 0.0 ! ! D77 D(18,17,21,11) 80.0294 -DE/DX = 0.0 ! ! D78 D(17,18,19,15) -0.5161 -DE/DX = 0.0 ! ! D79 D(22,18,19,15) 179.0238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RAM1|ZDO|C10H10O3|VR813|17-Nov-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,-0.5208086579,-1.1102781789,2.1498025397|C,0. 7569095789,-0.5331474774,2.6558383629|C,0.7309593828,0.9842206123,2.78 38685865|C,-0.5669684203,1.5941935516,2.3776387006|C,-1.7557176699,0.8 960232199,2.5778253953|C,-1.7319006259,-0.4961118963,2.4608144873|H,1. 5706299057,1.4330264414,2.1894429497|H,1.6094229816,-0.8473084055,1.99 67911303|H,0.953665483,-0.9846421665,3.6685477313|H,-0.4990554091,-2.1 77875596,1.8759906528|H,-0.5821375602,2.6926636764,2.2861687904|H,-2.7 141753979,1.430245722,2.6635510597|H,-2.6714022324,-1.0694151005,2.453 8251552|H,0.9149010236,1.2660800977,3.8585155075|C,-1.6260212318,-0.69 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