Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9256. 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\EXO_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 1.18015 2.006 0.26928 C -0.25004 1.57381 0.37031 C -0.29853 0.24271 0.15899 C 1.09843 -0.2374 -0.08688 O 1.96628 0.87027 -0.01013 H -1.04903 2.28528 0.58159 H -1.14832 -0.44064 0.14883 O 1.60213 -1.31908 -0.3239 O 1.76198 3.06934 0.3728 Add virtual bond connecting atoms C16 and C4 Dist= 3.45D+00. Add virtual bond connecting atoms H20 and C4 Dist= 3.60D+00. Add virtual bond connecting atoms H20 and H11 Dist= 3.52D+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(4,5) 1.3428 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1003 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.828 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.9062 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4495 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0997 calculate D2E/DX2 analytically ! ! R17 R(11,20) 1.8623 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4975 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4092 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.2165 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3486 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4975 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0905 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4092 calculate D2E/DX2 analytically ! ! R26 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(4,3,7) 109.3555 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 55.4945 calculate D2E/DX2 analytically ! ! A15 A(7,3,14) 58.9613 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.5176 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 115.7898 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 80.5087 calculate D2E/DX2 analytically ! ! A19 A(3,4,20) 113.1536 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 121.6629 calculate D2E/DX2 analytically ! ! A21 A(5,4,16) 94.8573 calculate D2E/DX2 analytically ! ! A22 A(5,4,20) 84.8128 calculate D2E/DX2 analytically ! ! A23 A(11,4,16) 92.6193 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 120.5176 calculate D2E/DX2 analytically ! ! A25 A(4,5,12) 121.9957 calculate D2E/DX2 analytically ! ! A26 A(6,5,12) 117.4867 calculate D2E/DX2 analytically ! ! A27 A(1,6,5) 120.5187 calculate D2E/DX2 analytically ! ! A28 A(1,6,13) 121.9954 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 117.4859 calculate D2E/DX2 analytically ! ! A30 A(16,15,19) 108.2733 calculate D2E/DX2 analytically ! ! A31 A(16,15,23) 134.6932 calculate D2E/DX2 analytically ! ! A32 A(19,15,23) 117.0335 calculate D2E/DX2 analytically ! ! A33 A(4,16,15) 97.9125 calculate D2E/DX2 analytically ! ! A34 A(4,16,17) 97.4014 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(16,17,18) 107.9764 calculate D2E/DX2 analytically ! ! A39 A(16,17,21) 130.3873 calculate D2E/DX2 analytically ! ! A40 A(18,17,21) 121.6363 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 108.2733 calculate D2E/DX2 analytically ! ! A42 A(17,18,22) 134.6932 calculate D2E/DX2 analytically ! ! A43 A(19,18,22) 117.0335 calculate D2E/DX2 analytically ! ! A44 A(15,19,18) 107.5006 calculate D2E/DX2 analytically ! ! A45 A(11,20,16) 91.1072 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(8,2,3,4) -96.0336 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 26.7741 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) -36.0 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) -41.4377 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) 81.37 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,14) 18.5959 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -18.031 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 163.9227 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,16) -107.7577 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,20) -117.0065 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,5) -140.5736 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,11) 41.3802 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,16) 129.6997 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,20) 120.4509 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -115.3508 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,11) 66.603 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 154.9226 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,20) 145.6737 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 1.6407 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,12) -178.4017 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 179.5738 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -0.4686 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,6) 83.4721 calculate D2E/DX2 analytically ! ! D37 D(16,4,5,12) -96.5703 calculate D2E/DX2 analytically ! ! D38 D(20,4,5,6) 115.8673 calculate D2E/DX2 analytically ! ! D39 D(20,4,5,12) -64.1751 calculate D2E/DX2 analytically ! ! D40 D(3,4,16,15) -43.8685 calculate D2E/DX2 analytically ! ! D41 D(3,4,16,17) 65.5377 calculate D2E/DX2 analytically ! ! D42 D(5,4,16,15) -166.0617 calculate D2E/DX2 analytically ! ! D43 D(5,4,16,17) -56.6555 calculate D2E/DX2 analytically ! ! D44 D(11,4,16,15) 71.8482 calculate D2E/DX2 analytically ! ! D45 D(11,4,16,17) -178.7455 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 7.4211 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,13) -172.5234 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,1) -172.5384 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,13) 7.5171 calculate D2E/DX2 analytically ! ! D50 D(16,11,20,4) 48.1432 calculate D2E/DX2 analytically ! ! D51 D(19,15,16,4) 100.4703 calculate D2E/DX2 analytically ! ! D52 D(19,15,16,17) -0.0061 calculate D2E/DX2 analytically ! ! D53 D(19,15,16,20) -179.9687 calculate D2E/DX2 analytically ! ! D54 D(23,15,16,4) -79.5339 calculate D2E/DX2 analytically ! ! D55 D(23,15,16,17) 179.9897 calculate D2E/DX2 analytically ! ! D56 D(23,15,16,20) 0.0271 calculate D2E/DX2 analytically ! ! D57 D(16,15,19,18) 0.0098 calculate D2E/DX2 analytically ! ! D58 D(23,15,19,18) -179.9869 calculate D2E/DX2 analytically ! ! D59 D(4,16,17,18) -100.8414 calculate D2E/DX2 analytically ! ! D60 D(4,16,17,21) 79.2004 calculate D2E/DX2 analytically ! ! D61 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,21) -179.9582 calculate D2E/DX2 analytically ! ! D63 D(20,16,17,18) 179.9582 calculate D2E/DX2 analytically ! ! D64 D(20,16,17,21) 0.0 calculate D2E/DX2 analytically ! ! D65 D(15,16,20,11) -64.9405 calculate D2E/DX2 analytically ! ! D66 D(17,16,20,11) 115.1062 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) 0.0061 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,22) -179.9897 calculate D2E/DX2 analytically ! ! D69 D(21,17,18,19) 179.9687 calculate D2E/DX2 analytically ! ! D70 D(21,17,18,22) -0.0271 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,15) -0.0098 calculate D2E/DX2 analytically ! ! D72 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 1.180151 2.006001 0.269279 16 6 0 -0.250042 1.573805 0.370313 17 6 0 -0.298528 0.242706 0.158991 18 6 0 1.098435 -0.237397 -0.086877 19 8 0 1.966283 0.870266 -0.010133 20 1 0 -1.049032 2.285277 0.581585 21 1 0 -1.148324 -0.440636 0.148826 22 8 0 1.602127 -1.319081 -0.323899 23 8 0 1.761976 3.069340 0.372796 --------------------------------------------------------------------- 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 4.084167 3.330696 2.100957 2.517477 3.529226 16 C 3.355913 3.158647 2.155822 1.827996 2.358032 17 C 2.487282 2.619087 2.322952 2.407399 2.467116 18 C 2.850645 2.416505 2.382350 3.236293 3.652743 19 O 3.828193 2.931578 2.271086 3.278723 4.139796 20 H 3.948667 3.924087 2.838583 1.906234 2.230236 21 H 2.279883 3.002394 3.096848 2.942650 2.460050 22 O 3.139652 2.784678 3.270418 4.281619 4.570722 23 O 5.156625 4.246423 2.868417 3.200285 4.376781 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 4.179825 2.558714 4.179080 4.171349 4.975863 16 C 3.057570 3.038296 4.115573 3.759411 4.297552 17 C 2.445307 3.412567 3.715671 3.286537 3.231207 18 C 3.434031 3.258240 3.490927 3.432893 3.350912 19 O 4.336766 2.755844 3.821662 3.991861 4.490416 20 H 3.296427 3.586846 4.766018 4.296131 4.942413 21 H 1.991670 4.220162 4.037519 3.410802 2.826069 22 O 4.020121 4.031971 3.723172 3.784801 3.244552 23 O 5.221983 2.880451 4.918011 5.030832 6.082349 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 2.595593 4.262718 5.116561 2.798341 0.000000 16 C 2.176240 2.983919 3.854911 2.727365 1.497483 17 C 3.185397 3.273256 3.165499 3.164273 2.303881 18 C 3.981985 4.606736 4.245241 3.488415 2.272964 19 O 3.694822 5.057704 5.277473 3.293136 1.409244 20 H 1.862344 2.450465 3.946928 3.027090 2.268212 21 H 3.814286 3.116456 2.380475 3.799301 3.379695 22 O 5.109225 5.557453 4.715900 4.375011 3.403836 23 O 2.875041 4.991651 6.180313 3.264095 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 2.081159 0.720969 0.311557 2 6 0 0.957073 0.715220 1.279385 3 6 0 -0.073076 -0.378813 1.047202 4 6 0 0.442014 -1.570222 0.329239 5 6 0 1.579361 -1.547264 -0.384185 6 6 0 2.381204 -0.341701 -0.452451 7 1 0 -0.496259 -0.695580 2.038513 8 1 0 1.394784 0.602829 2.310844 9 1 0 1.929575 0.240395 1.580775 10 1 0 2.680760 1.642957 0.279651 11 1 0 -0.184547 -2.472742 0.388389 12 1 0 1.940017 -2.428567 -0.934328 13 1 0 3.232633 -0.337157 -1.148500 14 1 0 0.269934 -1.326919 1.548684 15 6 0 -1.785402 -0.505575 -0.163537 16 6 0 -0.586067 -0.841431 -0.994951 17 6 0 0.129621 0.288376 -1.168623 18 6 0 -0.579202 1.398571 -0.456238 19 8 0 -1.740385 0.869455 0.141808 20 1 0 -0.404987 -1.854881 -1.354592 21 1 0 1.060645 0.458812 -1.710247 22 8 0 -0.368971 2.586548 -0.299910 23 8 0 -2.728477 -1.138244 0.272656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3808835 1.0045743 0.7446690 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 487.6964239873 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) = 0.508956500597 A.U. after 20 cycles NFock= 19 Conv=0.54D-08 -V/T= 1.0107 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=1.27D-02 Max=9.98D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.88D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.70D-04 Max=6.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=2.35D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.96D-05 Max=5.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.26D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.13D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=7.97D-07 Max=1.00D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 69 RMS=1.74D-07 Max=1.86D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 40 RMS=3.83D-08 Max=3.74D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=7.41D-09 Max=8.15D-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 -- -1.65485 -1.47726 -1.42785 -1.35368 -1.30391 Alpha occ. eigenvalues -- -1.22740 -1.17865 -0.95915 -0.94949 -0.86664 Alpha occ. eigenvalues -- -0.80551 -0.79659 -0.69991 -0.67167 -0.65839 Alpha occ. eigenvalues -- -0.63582 -0.61317 -0.60336 -0.58390 -0.57069 Alpha occ. eigenvalues -- -0.55435 -0.53924 -0.53254 -0.51795 -0.49125 Alpha occ. eigenvalues -- -0.48450 -0.46217 -0.43801 -0.42230 -0.41293 Alpha occ. eigenvalues -- -0.39916 -0.37632 -0.34463 -0.30555 Alpha virt. eigenvalues -- -0.04499 -0.00476 0.02160 0.03300 0.05233 Alpha virt. eigenvalues -- 0.07037 0.08257 0.09018 0.09217 0.09726 Alpha virt. eigenvalues -- 0.09879 0.10494 0.10927 0.12140 0.12715 Alpha virt. eigenvalues -- 0.12814 0.13276 0.14632 0.15363 0.15712 Alpha virt. eigenvalues -- 0.16303 0.16695 0.17471 0.17626 0.18185 Alpha virt. eigenvalues -- 0.22041 0.24751 0.25803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096362 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.226792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.312230 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.120459 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.220175 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209074 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 0.812886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828135 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862192 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840553 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849674 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849481 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 0.849247 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837440 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.625486 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.130282 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.236577 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.635246 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 6.242613 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829359 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.812967 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.266303 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.306466 Mulliken charges: 1 1 C -0.096362 2 C -0.226792 3 C -0.312230 4 C -0.120459 5 C -0.220175 6 C -0.209074 7 H 0.187114 8 H 0.171865 9 H 0.137808 10 H 0.159447 11 H 0.150326 12 H 0.150519 13 H 0.150753 14 H 0.162560 15 C 0.374514 16 C -0.130282 17 C -0.236577 18 C 0.364754 19 O -0.242613 20 H 0.170641 21 H 0.187033 22 O -0.266303 23 O -0.306466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063085 2 C 0.082881 3 C 0.037444 4 C 0.029867 5 C -0.069656 6 C -0.058321 15 C 0.374514 16 C 0.040359 17 C -0.049545 18 C 0.364754 19 O -0.242613 22 O -0.266303 23 O -0.306466 APT charges: 1 1 C -0.096362 2 C -0.226792 3 C -0.312230 4 C -0.120459 5 C -0.220175 6 C -0.209074 7 H 0.187114 8 H 0.171865 9 H 0.137808 10 H 0.159447 11 H 0.150326 12 H 0.150519 13 H 0.150753 14 H 0.162560 15 C 0.374514 16 C -0.130282 17 C -0.236577 18 C 0.364754 19 O -0.242613 20 H 0.170641 21 H 0.187033 22 O -0.266303 23 O -0.306466 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063085 2 C 0.082881 3 C 0.037444 4 C 0.029867 5 C -0.069656 6 C -0.058321 15 C 0.374514 16 C 0.040359 17 C -0.049545 18 C 0.364754 19 O -0.242613 22 O -0.266303 23 O -0.306466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3226 Y= -4.8858 Z= 1.4204 Tot= 8.1157 N-N= 4.876964239873D+02 E-N=-8.762147417320D+02 KE=-4.752255539018D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.013 12.040 109.515 -19.631 6.254 55.020 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 -0.006284326 -0.053216355 -0.055228231 2 6 -0.012768516 0.050328108 -0.025902930 3 6 0.050170298 -0.082717430 0.122290095 4 6 -0.059724026 0.037663653 0.004616526 5 6 -0.057564836 -0.037104423 0.050192600 6 6 -0.035791750 0.018142432 0.014833505 7 1 0.060539005 0.012126538 -0.032053544 8 1 0.084277294 -0.024342453 0.006023029 9 1 -0.044381118 0.016504422 0.113407925 10 1 -0.000988554 -0.004733109 -0.003337553 11 1 -0.007041747 0.021366779 0.012428231 12 1 0.000223071 0.000411715 0.000060543 13 1 -0.000118834 -0.000364395 -0.000085152 14 1 0.020730157 0.016057522 0.134053319 15 6 0.015976438 0.002347517 -0.034558097 16 6 -0.019395311 0.039747434 -0.092927489 17 6 -0.000008546 -0.040263713 -0.092849382 18 6 -0.001989357 -0.002399492 -0.021010416 19 8 0.014544004 0.003414499 -0.031488831 20 1 -0.010270804 0.016054576 -0.039658766 21 1 0.000061467 0.002739709 -0.022395741 22 8 0.004423571 -0.006848073 -0.006979085 23 8 0.005382421 0.015084540 0.000569444 ------------------------------------------------------------------- Cartesian Forces: Max 0.134053319 RMS 0.041953903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.308698570 RMS 0.046221639 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 --- -0.03745 -0.01654 -0.01166 -0.00510 0.00551 Eigenvalues --- 0.00749 0.00868 0.01160 0.01528 0.01657 Eigenvalues --- 0.01719 0.02034 0.02369 0.02406 0.02670 Eigenvalues --- 0.03109 0.03524 0.04022 0.04817 0.05428 Eigenvalues --- 0.05783 0.06401 0.07638 0.08184 0.09370 Eigenvalues --- 0.09850 0.11070 0.11418 0.11946 0.12207 Eigenvalues --- 0.12930 0.14030 0.16199 0.18360 0.18701 Eigenvalues --- 0.19476 0.22279 0.24113 0.25763 0.30682 Eigenvalues --- 0.30837 0.32422 0.33225 0.34101 0.35230 Eigenvalues --- 0.35321 0.36469 0.36936 0.37372 0.38074 Eigenvalues --- 0.38287 0.41897 0.46431 0.48437 0.51077 Eigenvalues --- 0.58515 0.66307 0.73475 0.76449 0.88774 Eigenvalues --- 1.18803 1.20062 1.73225 Eigenvectors required to have negative eigenvalues: D66 D40 D41 R12 D50 1 -0.26376 0.25793 0.25632 0.24341 -0.24066 A45 D31 D44 D45 D23 1 0.23895 -0.22210 0.21805 0.21644 -0.21175 RFO step: Lambda0=6.041937300D-04 Lambda=-2.65246096D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.05755084 RMS(Int)= 0.00214700 Iteration 2 RMS(Cart)= 0.00444787 RMS(Int)= 0.00090699 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00090698 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80310 0.06606 0.00000 0.00452 0.00447 2.80757 R2 2.53745 0.03916 0.00000 0.00016 0.00012 2.53756 R3 2.07921 0.00494 0.00000 -0.00075 -0.00075 2.07847 R4 2.87339 0.00125 0.00000 -0.00778 -0.00779 2.86560 R5 2.12804 0.03490 0.00000 0.00298 0.00298 2.13103 R6 2.12294 0.11368 0.00000 0.04742 0.04742 2.17036 R7 2.80307 0.09885 0.00000 -0.00978 -0.00973 2.79334 R8 2.12300 0.02689 0.00000 0.00036 0.00036 2.12335 R9 2.12797 0.11261 0.00000 0.06658 0.06658 2.19455 R10 2.53749 0.06904 0.00000 0.00065 0.00070 2.53819 R11 2.07923 -0.01107 0.00000 -0.00137 -0.00064 2.07859 R12 3.45441 0.30870 0.00000 0.21280 0.21213 3.66654 R13 3.60226 0.06678 0.00000 0.06198 0.06178 3.66404 R14 2.73912 -0.00443 0.00000 0.01002 0.01004 2.74916 R15 2.07820 0.00000 0.00000 -0.00098 -0.00098 2.07722 R16 2.07822 0.00028 0.00000 -0.00083 -0.00083 2.07739 R17 3.51932 0.00103 0.00000 0.01659 0.01691 3.53623 R18 2.82983 0.03628 0.00000 0.00204 0.00223 2.83207 R19 2.66309 0.01295 0.00000 -0.00991 -0.00996 2.65312 R20 2.29889 0.01581 0.00000 0.00126 0.00126 2.30015 R21 2.54856 0.06191 0.00000 -0.01124 -0.01107 2.53750 R22 2.06076 -0.01929 0.00000 0.00202 0.00227 2.06303 R23 2.82983 0.01420 0.00000 0.00422 0.00412 2.83395 R24 2.06076 -0.00156 0.00000 -0.00185 -0.00185 2.05891 R25 2.66309 0.00931 0.00000 0.00621 0.00600 2.66908 R26 2.29889 0.00928 0.00000 -0.00080 -0.00080 2.29809 A1 2.13828 0.00771 0.00000 -0.00778 -0.00791 2.13036 A2 2.02099 -0.00273 0.00000 0.00318 0.00322 2.02421 A3 2.12339 -0.00511 0.00000 0.00483 0.00490 2.12829 A4 2.00046 0.00716 0.00000 0.00782 0.00786 2.00832 A5 1.87911 0.03664 0.00000 0.03504 0.03259 1.91171 A6 1.07091 0.04382 0.00000 0.06116 0.06294 1.13384 A7 1.90857 0.00513 0.00000 0.03389 0.03299 1.94156 A8 1.90005 -0.01757 0.00000 -0.05518 -0.05616 1.84390 A9 0.89644 0.01376 0.00000 0.02846 0.03202 0.92846 A10 2.00045 -0.01060 0.00000 0.00004 -0.00011 2.00034 A11 1.90005 -0.01536 0.00000 0.01430 0.01350 1.91355 A12 1.90861 -0.03649 0.00000 -0.03942 -0.04048 1.86813 A13 1.90861 0.06108 0.00000 0.04571 0.04470 1.95331 A14 0.96856 0.07653 0.00000 0.05748 0.05828 1.02684 A15 1.02907 -0.00015 0.00000 0.02280 0.02414 1.05321 A16 2.13833 -0.00244 0.00000 0.00014 -0.00012 2.13821 A17 2.02091 0.01639 0.00000 0.00160 0.00116 2.02207 A18 1.40514 0.10468 0.00000 0.01162 0.01201 1.41716 A19 1.97490 0.07272 0.00000 -0.00854 -0.00853 1.96637 A20 2.12342 -0.01215 0.00000 -0.00351 -0.00430 2.11912 A21 1.65557 -0.00452 0.00000 -0.03289 -0.03290 1.62267 A22 1.48026 0.00215 0.00000 -0.02231 -0.02259 1.45767 A23 1.61651 -0.04535 0.00000 -0.02781 -0.02850 1.58801 A24 2.10343 0.00426 0.00000 -0.00239 -0.00253 2.10090 A25 2.12923 -0.00260 0.00000 0.00961 0.00957 2.13879 A26 2.05053 -0.00166 0.00000 -0.00723 -0.00727 2.04326 A27 2.10345 -0.00186 0.00000 0.00316 0.00309 2.10653 A28 2.12922 0.00067 0.00000 -0.00024 -0.00021 2.12901 A29 2.05052 0.00120 0.00000 -0.00291 -0.00288 2.04764 A30 1.88973 0.01253 0.00000 0.00068 0.00095 1.89068 A31 2.35084 -0.00895 0.00000 -0.00277 -0.00307 2.34777 A32 2.04262 -0.00358 0.00000 0.00209 0.00185 2.04447 A33 1.70890 0.04460 0.00000 -0.01248 -0.01392 1.69498 A34 1.69998 0.11580 0.00000 -0.00840 -0.00623 1.69374 A35 1.88454 -0.02628 0.00000 0.00520 0.00468 1.88923 A36 2.12295 0.00592 0.00000 -0.05994 -0.06070 2.06226 A37 2.27569 0.02033 0.00000 0.05480 0.05166 2.32735 A38 1.88454 0.00621 0.00000 -0.00430 -0.00399 1.88055 A39 2.27569 -0.00064 0.00000 0.00889 0.00873 2.28442 A40 2.12295 -0.00558 0.00000 -0.00459 -0.00477 2.11819 A41 1.88973 0.00403 0.00000 0.00091 0.00082 1.89054 A42 2.35084 -0.00050 0.00000 0.00292 0.00296 2.35380 A43 2.04262 -0.00354 0.00000 -0.00383 -0.00379 2.03883 A44 1.87624 0.00350 0.00000 -0.00249 -0.00256 1.87368 A45 1.59012 0.10797 0.00000 0.06749 0.06751 1.65763 D1 -0.31527 -0.01240 0.00000 0.01979 0.01935 -0.29592 D2 1.81235 0.02595 0.00000 0.09428 0.09405 1.90640 D3 1.41116 -0.02037 0.00000 -0.02710 -0.02588 1.38528 D4 2.86063 -0.00792 0.00000 0.01216 0.01174 2.87237 D5 -1.29493 0.03044 0.00000 0.08666 0.08644 -1.20849 D6 -1.69613 -0.01589 0.00000 -0.03472 -0.03349 -1.72962 D7 0.02922 0.00510 0.00000 -0.01173 -0.01130 0.01792 D8 -3.11338 0.01575 0.00000 -0.00767 -0.00752 -3.12091 D9 3.13452 0.00042 0.00000 -0.00372 -0.00329 3.13123 D10 -0.00808 0.01108 0.00000 0.00034 0.00048 -0.00760 D11 0.43539 -0.01654 0.00000 0.00109 0.00116 0.43655 D12 2.57879 0.04396 0.00000 0.07169 0.07126 2.65005 D13 1.48317 0.05492 0.00000 0.05198 0.05181 1.53498 D14 -1.67610 -0.07275 0.00000 -0.07492 -0.07425 -1.75035 D15 0.46730 -0.01224 0.00000 -0.00431 -0.00415 0.46315 D16 -0.62832 -0.00129 0.00000 -0.02403 -0.02361 -0.65193 D17 -0.72322 -0.06041 0.00000 -0.04901 -0.04902 -0.77224 D18 1.42017 0.00010 0.00000 0.02160 0.02108 1.44126 D19 0.32456 0.01105 0.00000 0.00188 0.00163 0.32619 D20 -0.31470 0.04199 0.00000 -0.02920 -0.02904 -0.34374 D21 2.86099 -0.01693 0.00000 0.02871 0.02907 2.89006 D22 -1.88073 -0.01983 0.00000 0.00280 0.00267 -1.87805 D23 -2.04215 -0.01135 0.00000 0.00583 0.00624 -2.03591 D24 -2.45347 0.02272 0.00000 -0.08303 -0.08318 -2.53665 D25 0.72222 -0.03621 0.00000 -0.02511 -0.02507 0.69715 D26 2.26369 -0.03910 0.00000 -0.05102 -0.05146 2.21222 D27 2.10226 -0.03062 0.00000 -0.04800 -0.04790 2.05437 D28 -2.01325 0.05301 0.00000 -0.00061 -0.00101 -2.01426 D29 1.16244 -0.00592 0.00000 0.05731 0.05710 1.21954 D30 2.70391 -0.00881 0.00000 0.03140 0.03071 2.73461 D31 2.54249 -0.00033 0.00000 0.03442 0.03427 2.57676 D32 0.02864 -0.04613 0.00000 0.04050 0.04022 0.06886 D33 -3.11370 -0.05658 0.00000 0.01727 0.01711 -3.09658 D34 3.13415 0.01677 0.00000 -0.02067 -0.02095 3.11320 D35 -0.00818 0.00631 0.00000 -0.04390 -0.04406 -0.05224 D36 1.45686 0.07517 0.00000 0.03350 0.03361 1.49047 D37 -1.68547 0.06472 0.00000 0.01027 0.01050 -1.67497 D38 2.02227 0.04214 0.00000 0.01558 0.01528 2.03754 D39 -1.12007 0.03168 0.00000 -0.00764 -0.00783 -1.12790 D40 -0.76565 -0.01370 0.00000 -0.05650 -0.05634 -0.82199 D41 1.14385 -0.01000 0.00000 -0.05512 -0.05521 1.08864 D42 -2.89832 -0.01138 0.00000 -0.06133 -0.06081 -2.95914 D43 -0.98882 -0.00767 0.00000 -0.05994 -0.05968 -1.04851 D44 1.25399 0.00723 0.00000 -0.05067 -0.05102 1.20296 D45 -3.11970 0.01093 0.00000 -0.04929 -0.04989 3.11360 D46 0.12952 0.01926 0.00000 -0.02000 -0.01995 0.10957 D47 -3.01110 0.00908 0.00000 -0.02388 -0.02356 -3.03466 D48 -3.01136 0.02926 0.00000 0.00220 0.00191 -3.00945 D49 0.13120 0.01907 0.00000 -0.00168 -0.00169 0.12951 D50 0.84026 0.05775 0.00000 0.03390 0.03429 0.87455 D51 1.75354 0.10562 0.00000 -0.01329 -0.01207 1.74147 D52 -0.00011 -0.02890 0.00000 -0.00091 -0.00135 -0.00145 D53 -3.14105 0.02114 0.00000 -0.09288 -0.08891 3.05323 D54 -1.38813 0.08196 0.00000 0.01431 0.01435 -1.37378 D55 3.14141 -0.05257 0.00000 0.02669 0.02507 -3.11670 D56 0.00047 -0.00253 0.00000 -0.06528 -0.06249 -0.06202 D57 0.00017 0.01727 0.00000 0.00842 0.00906 0.00923 D58 -3.14136 0.03616 0.00000 -0.01361 -0.01210 3.12972 D59 -1.76001 -0.05613 0.00000 0.00875 0.00969 -1.75032 D60 1.38231 -0.03864 0.00000 0.00044 0.00036 1.38267 D61 0.00000 0.02758 0.00000 -0.00657 -0.00652 -0.00652 D62 -3.14086 0.04506 0.00000 -0.01487 -0.01585 3.12647 D63 3.14086 -0.02837 0.00000 0.09617 0.09964 -3.04268 D64 0.00000 -0.01088 0.00000 0.08787 0.09031 0.09031 D65 -1.13342 0.00014 0.00000 0.03283 0.03070 -1.10272 D66 2.00898 0.06265 0.00000 -0.08199 -0.08371 1.92527 D67 0.00011 -0.01762 0.00000 0.01199 0.01233 0.01243 D68 -3.14141 0.00465 0.00000 0.00967 0.00924 -3.13217 D69 3.14105 -0.03326 0.00000 0.01943 0.02059 -3.12155 D70 -0.00047 -0.01099 0.00000 0.01710 0.01751 0.01704 D71 -0.00017 -0.00088 0.00000 -0.01232 -0.01294 -0.01311 D72 3.14136 -0.01865 0.00000 -0.01047 -0.01049 3.13087 Item Value Threshold Converged? Maximum Force 0.308699 0.000450 NO RMS Force 0.046222 0.000300 NO Maximum Displacement 0.197839 0.001800 NO RMS Displacement 0.059916 0.001200 NO Predicted change in Energy=-1.032810D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424923 -1.307477 2.165690 2 6 0 0.902337 -0.662146 2.336707 3 6 0 0.932694 0.828261 2.058733 4 6 0 -0.365609 1.513363 2.232043 5 6 0 -1.536235 0.854880 2.222626 6 6 0 -1.563142 -0.596263 2.123241 7 1 0 1.745380 1.309456 2.667453 8 1 0 1.304947 -0.894444 3.364146 9 1 0 0.293425 -0.784745 3.302759 10 1 0 -0.422151 -2.405507 2.102042 11 1 0 -0.325871 2.611546 2.279936 12 1 0 -2.504224 1.368332 2.310059 13 1 0 -2.546151 -1.076500 2.015818 14 1 0 0.664528 1.365306 3.052866 15 6 0 1.153328 2.046024 0.197345 16 6 0 -0.261165 1.560602 0.295181 17 6 0 -0.264441 0.232429 0.097647 18 6 0 1.151593 -0.196965 -0.146186 19 8 0 1.981489 0.943017 -0.064691 20 1 0 -1.033423 2.277755 0.580026 21 1 0 -1.082525 -0.487154 0.101513 22 8 0 1.697905 -1.257562 -0.381916 23 8 0 1.693632 3.130255 0.315908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485704 0.000000 3 C 2.532970 1.516411 0.000000 4 C 2.822243 2.520214 1.478172 0.000000 5 C 2.431881 2.874198 2.474507 1.343151 0.000000 6 C 1.342822 2.475580 2.874479 2.428260 1.454792 7 H 3.436614 2.169638 1.123631 2.165048 3.342680 8 H 2.144607 1.127691 2.193259 3.141646 3.526402 9 H 1.442982 1.148504 2.134960 2.619553 2.683787 10 H 1.099877 2.201964 3.506385 3.921433 3.447586 11 H 3.921938 3.496966 2.193860 1.099945 2.134043 12 H 3.391797 3.965880 3.488158 2.144947 1.099217 13 H 2.139023 3.488083 3.966399 3.392478 2.189276 14 H 3.019562 2.163330 1.161306 1.325463 2.406905 15 C 4.196573 3.460354 2.235261 2.594397 3.571322 16 C 3.428046 3.234528 2.252052 1.940251 2.416380 17 C 2.583383 2.678624 2.373607 2.491320 2.553516 18 C 3.010550 2.538362 2.441449 3.298954 3.733908 19 O 3.978711 3.083477 2.371091 3.333040 4.196901 20 H 3.967177 3.933969 2.855385 1.938926 2.230590 21 H 2.316506 2.994393 3.101957 3.009186 2.550692 22 O 3.316502 2.894539 3.300450 4.332308 4.658939 23 O 5.253897 4.369449 2.985908 3.244439 4.386906 6 7 8 9 10 6 C 0.000000 7 H 3.856715 0.000000 8 H 3.139218 2.352985 0.000000 9 H 2.207630 2.626302 1.019302 0.000000 10 H 2.139082 4.338068 2.618985 2.140243 0.000000 11 H 3.441719 2.477032 4.015848 3.600623 5.021129 12 H 2.186360 4.265012 4.554232 3.667156 4.315108 13 H 1.099306 4.953247 4.084371 3.131219 2.507004 14 H 3.110382 1.148871 2.369283 2.196106 4.037818 15 C 4.250878 2.644710 4.324114 4.289089 5.091771 16 C 3.112718 3.117205 4.230661 3.854056 4.361271 17 C 2.544874 3.435589 3.795107 3.408607 3.316802 18 C 3.560832 3.246298 3.582237 3.602383 3.522621 19 O 4.440816 2.766702 3.948531 4.144206 4.656698 20 H 3.304860 3.607866 4.825157 4.307286 4.962170 21 H 2.080933 4.220060 4.063333 3.497110 2.849261 22 O 4.165039 3.986287 3.784078 3.971517 3.461569 23 O 5.268773 2.974517 5.063697 5.119481 6.189626 11 12 13 14 15 11 H 0.000000 12 H 2.508328 0.000000 13 H 4.312897 2.462831 0.000000 14 H 1.769583 3.254652 4.164895 0.000000 15 C 2.616301 4.277910 5.171378 2.975954 0.000000 16 C 2.246758 3.021261 3.890509 2.915455 1.498665 17 C 3.228987 3.346890 3.255591 3.298442 2.304156 18 C 3.994584 4.674216 4.372774 3.593308 2.269144 19 O 3.688520 5.093325 5.376476 3.410555 1.403973 20 H 1.871294 2.446083 3.949794 3.135369 2.232045 21 H 3.862641 3.215857 2.480744 3.897986 3.380121 22 O 5.113816 5.639143 4.877901 4.443538 3.397909 23 O 2.864412 4.970212 6.209850 3.415412 1.217186 16 17 18 19 20 16 C 0.000000 17 C 1.342786 0.000000 18 C 2.297766 1.499662 0.000000 19 O 2.353809 2.361248 1.412419 0.000000 20 H 1.091708 2.237718 3.380224 3.359596 0.000000 21 H 2.214824 1.089530 2.266461 3.385439 2.806441 22 O 3.498351 2.510150 1.216097 2.241338 4.569896 23 O 2.507084 3.504153 3.402606 2.238690 2.869380 21 22 23 21 H 0.000000 22 O 2.925410 0.000000 23 O 4.564938 4.442962 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.147318 0.778491 0.250981 2 6 0 1.057509 0.755142 1.260481 3 6 0 0.043104 -0.358303 1.085201 4 6 0 0.550570 -1.545782 0.365920 5 6 0 1.639728 -1.503527 -0.418939 6 6 0 2.423210 -0.282307 -0.524751 7 1 0 -0.396992 -0.628733 2.083064 8 1 0 1.503235 0.742477 2.296269 9 1 0 2.031097 0.239064 1.584289 10 1 0 2.732217 1.708260 0.194853 11 1 0 -0.069246 -2.451584 0.438228 12 1 0 1.993709 -2.375721 -0.986612 13 1 0 3.242179 -0.270199 -1.257974 14 1 0 0.448672 -1.281778 1.660822 15 6 0 -1.801084 -0.583253 -0.157684 16 6 0 -0.600829 -0.828077 -1.021076 17 6 0 0.044761 0.338007 -1.183975 18 6 0 -0.718609 1.391290 -0.437753 19 8 0 -1.830780 0.778906 0.181106 20 1 0 -0.374727 -1.856458 -1.309413 21 1 0 0.958447 0.577547 -1.726999 22 8 0 -0.584161 2.587465 -0.264599 23 8 0 -2.682891 -1.287991 0.297623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3579942 0.9599720 0.7201794 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 483.1046850195 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 -0.001322 -0.014712 -0.022946 Ang= -3.13 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) = 0.406331924307 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0086 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 -0.000714219 -0.042274486 -0.051992074 2 6 -0.032840718 0.040457163 -0.004311963 3 6 0.028225298 -0.061315843 0.112433901 4 6 -0.042784072 0.028761147 0.008330900 5 6 -0.041768545 -0.033610114 0.037417494 6 6 -0.026171426 0.016806797 0.007691283 7 1 0.051541881 0.010932092 -0.040618888 8 1 0.075394192 -0.027765873 -0.007976962 9 1 -0.030152395 0.023442570 0.089532539 10 1 -0.000832977 -0.003411819 -0.001854726 11 1 -0.004003368 0.016841540 0.010642968 12 1 0.000616378 0.000967738 0.000374978 13 1 -0.000056957 -0.000305370 0.000211826 14 1 0.018111670 0.004663514 0.104476430 15 6 0.011594268 0.000883856 -0.023571363 16 6 -0.009921896 0.037321201 -0.082623605 17 6 0.000859538 -0.031503048 -0.067666758 18 6 -0.001960410 -0.001966686 -0.010964538 19 8 0.010133957 0.002105374 -0.021549158 20 1 -0.012280849 0.010751614 -0.036968991 21 1 -0.000119128 0.001530286 -0.016062767 22 8 0.003551260 -0.004781362 -0.005104158 23 8 0.003578518 0.011469711 0.000153634 ------------------------------------------------------------------- Cartesian Forces: Max 0.112433901 RMS 0.034461698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.227506881 RMS 0.034252331 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 --- -0.03747 -0.01259 -0.00645 0.00199 0.00563 Eigenvalues --- 0.00739 0.00867 0.01168 0.01528 0.01667 Eigenvalues --- 0.01716 0.02034 0.02364 0.02447 0.02670 Eigenvalues --- 0.03134 0.03512 0.04044 0.04815 0.05426 Eigenvalues --- 0.05772 0.06439 0.07745 0.08186 0.09364 Eigenvalues --- 0.09984 0.11074 0.11417 0.11945 0.12191 Eigenvalues --- 0.12926 0.14052 0.16191 0.18356 0.18688 Eigenvalues --- 0.19452 0.22248 0.24115 0.25759 0.30666 Eigenvalues --- 0.30834 0.32416 0.33223 0.34103 0.35227 Eigenvalues --- 0.35300 0.36458 0.36935 0.37342 0.38074 Eigenvalues --- 0.38301 0.41897 0.46416 0.48421 0.51089 Eigenvalues --- 0.58355 0.66303 0.73462 0.76478 0.88713 Eigenvalues --- 1.18801 1.20063 1.72730 Eigenvectors required to have negative eigenvalues: D40 D66 D41 D50 A45 1 0.26345 -0.26298 0.26073 -0.25113 0.23839 R12 D44 D31 D45 D23 1 0.23513 0.22060 -0.22051 0.21788 -0.20931 RFO step: Lambda0=3.233380306D-04 Lambda=-1.96972022D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.05227074 RMS(Int)= 0.00492217 Iteration 2 RMS(Cart)= 0.00381069 RMS(Int)= 0.00308464 Iteration 3 RMS(Cart)= 0.00005357 RMS(Int)= 0.00308436 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00308436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80757 0.04614 0.00000 -0.01389 -0.01363 2.79395 R2 2.53756 0.02861 0.00000 0.00309 0.00286 2.54043 R3 2.07847 0.00351 0.00000 -0.00343 -0.00343 2.07503 R4 2.86560 -0.00182 0.00000 -0.02797 -0.02749 2.83811 R5 2.13103 0.02537 0.00000 -0.02259 -0.02259 2.10844 R6 2.17036 0.08879 0.00000 0.01816 0.01816 2.18852 R7 2.79334 0.07170 0.00000 0.02844 0.02864 2.82198 R8 2.12335 0.01996 0.00000 0.00631 0.00631 2.12966 R9 2.19455 0.08741 0.00000 0.05122 0.05122 2.24577 R10 2.53819 0.05070 0.00000 0.01524 0.01496 2.55314 R11 2.07859 -0.00750 0.00000 -0.00061 -0.00053 2.07806 R12 3.66654 0.22751 0.00000 0.05427 0.05431 3.72085 R13 3.66404 0.05444 0.00000 0.05670 0.05662 3.72066 R14 2.74916 -0.00525 0.00000 -0.00738 -0.00788 2.74128 R15 2.07722 -0.00006 0.00000 0.00092 0.00092 2.07814 R16 2.07739 0.00016 0.00000 -0.00096 -0.00096 2.07642 R17 3.53623 0.00645 0.00000 0.02896 0.02902 3.56525 R18 2.83207 0.02542 0.00000 0.00585 0.00595 2.83802 R19 2.65312 0.00936 0.00000 -0.00121 -0.00123 2.65190 R20 2.30015 0.01182 0.00000 0.00297 0.00297 2.30312 R21 2.53750 0.04616 0.00000 0.01669 0.01677 2.55426 R22 2.06303 -0.01051 0.00000 0.00011 0.00002 2.06305 R23 2.83395 0.00917 0.00000 -0.00987 -0.00992 2.82403 R24 2.05891 -0.00098 0.00000 -0.00036 -0.00036 2.05856 R25 2.66908 0.00674 0.00000 -0.00214 -0.00225 2.66684 R26 2.29809 0.00675 0.00000 0.00305 0.00305 2.30114 A1 2.13036 0.00516 0.00000 -0.01705 -0.01676 2.11360 A2 2.02421 -0.00175 0.00000 0.00276 0.00218 2.02639 A3 2.12829 -0.00348 0.00000 0.01329 0.01279 2.14108 A4 2.00832 0.00581 0.00000 0.03285 0.03144 2.03976 A5 1.91171 0.02996 0.00000 0.03326 0.01599 1.92770 A6 1.13384 0.04063 0.00000 0.13828 0.14820 1.28204 A7 1.94156 0.00614 0.00000 0.12492 0.11828 2.05984 A8 1.84390 -0.01761 0.00000 -0.13029 -0.13312 1.71077 A9 0.92846 0.01529 0.00000 0.09180 0.11631 1.04478 A10 2.00034 -0.00718 0.00000 -0.01250 -0.01240 1.98794 A11 1.91355 -0.01049 0.00000 0.00990 0.00863 1.92217 A12 1.86813 -0.03009 0.00000 -0.00953 -0.00920 1.85893 A13 1.95331 0.04959 0.00000 0.05602 0.05564 2.00895 A14 1.02684 0.06336 0.00000 0.05719 0.05704 1.08388 A15 1.05321 0.00313 0.00000 0.01541 0.01540 1.06860 A16 2.13821 -0.00208 0.00000 -0.01426 -0.01468 2.12354 A17 2.02207 0.01410 0.00000 0.01368 0.01351 2.03558 A18 1.41716 0.07276 0.00000 0.01711 0.01757 1.43473 A19 1.96637 0.04859 0.00000 0.00668 0.00721 1.97358 A20 2.11912 -0.00867 0.00000 0.00411 0.00388 2.12300 A21 1.62267 -0.00177 0.00000 0.02355 0.02369 1.64636 A22 1.45767 0.00365 0.00000 0.03803 0.03790 1.49557 A23 1.58801 -0.03389 0.00000 -0.00408 -0.00430 1.58371 A24 2.10090 0.00333 0.00000 0.01757 0.01697 2.11787 A25 2.13879 -0.00253 0.00000 -0.01658 -0.01636 2.12243 A26 2.04326 -0.00092 0.00000 -0.00060 -0.00038 2.04288 A27 2.10653 -0.00080 0.00000 -0.00463 -0.00490 2.10163 A28 2.12901 0.00011 0.00000 0.00175 0.00188 2.13089 A29 2.04764 0.00068 0.00000 0.00289 0.00302 2.05066 A30 1.89068 0.00843 0.00000 0.00172 0.00185 1.89253 A31 2.34777 -0.00639 0.00000 -0.00171 -0.00180 2.34597 A32 2.04447 -0.00173 0.00000 0.00019 0.00010 2.04457 A33 1.69498 0.03002 0.00000 0.02159 0.02153 1.71650 A34 1.69374 0.08079 0.00000 0.01767 0.01789 1.71163 A35 1.88923 -0.01844 0.00000 -0.00778 -0.00810 1.88113 A36 2.06226 0.00462 0.00000 0.02091 0.02062 2.08287 A37 2.32735 0.01699 0.00000 -0.00880 -0.00926 2.31809 A38 1.88055 0.00388 0.00000 0.00176 0.00184 1.88239 A39 2.28442 -0.00004 0.00000 -0.00530 -0.00535 2.27907 A40 2.11819 -0.00376 0.00000 0.00350 0.00344 2.12163 A41 1.89054 0.00332 0.00000 0.00343 0.00334 1.89388 A42 2.35380 -0.00039 0.00000 -0.00024 -0.00021 2.35359 A43 2.03883 -0.00290 0.00000 -0.00317 -0.00314 2.03570 A44 1.87368 0.00287 0.00000 0.00112 0.00104 1.87472 A45 1.65763 0.07828 0.00000 0.00835 0.00817 1.66581 D1 -0.29592 -0.01053 0.00000 -0.04945 -0.05136 -0.34728 D2 1.90640 0.02745 0.00000 0.17312 0.16666 2.07307 D3 1.38528 -0.01673 0.00000 -0.15907 -0.14911 1.23617 D4 2.87237 -0.00764 0.00000 -0.00792 -0.01000 2.86238 D5 -1.20849 0.03034 0.00000 0.21465 0.20803 -1.00046 D6 -1.72962 -0.01384 0.00000 -0.11755 -0.10774 -1.83736 D7 0.01792 0.00583 0.00000 0.04388 0.04491 0.06283 D8 -3.12091 0.01142 0.00000 0.04076 0.04108 -3.07983 D9 3.13123 0.00281 0.00000 -0.00031 0.00058 3.13181 D10 -0.00760 0.00840 0.00000 -0.00344 -0.00325 -0.01085 D11 0.43655 -0.01191 0.00000 0.00360 0.00465 0.44120 D12 2.65005 0.04075 0.00000 0.07788 0.07841 2.72846 D13 1.53498 0.04657 0.00000 0.06203 0.06282 1.59780 D14 -1.75035 -0.06279 0.00000 -0.17440 -0.17343 -1.92379 D15 0.46315 -0.01013 0.00000 -0.10012 -0.09967 0.36347 D16 -0.65193 -0.00431 0.00000 -0.11597 -0.11526 -0.76718 D17 -0.77224 -0.05081 0.00000 -0.10267 -0.10366 -0.87590 D18 1.44126 0.00185 0.00000 -0.02839 -0.02990 1.41136 D19 0.32619 0.00767 0.00000 -0.04423 -0.04548 0.28071 D20 -0.34374 0.03193 0.00000 0.05251 0.05200 -0.29174 D21 2.89006 -0.00834 0.00000 0.00935 0.00882 2.89888 D22 -1.87805 -0.01313 0.00000 0.01072 0.01044 -1.86761 D23 -2.03591 -0.00540 0.00000 0.00606 0.00574 -2.03017 D24 -2.53665 0.00998 0.00000 0.00145 0.00105 -2.53560 D25 0.69715 -0.03029 0.00000 -0.04170 -0.04213 0.65503 D26 2.21222 -0.03508 0.00000 -0.04034 -0.04050 2.17172 D27 2.05437 -0.02734 0.00000 -0.04499 -0.04521 2.00916 D28 -2.01426 0.03972 0.00000 0.03439 0.03438 -1.97988 D29 1.21954 -0.00055 0.00000 -0.00876 -0.00880 1.21075 D30 2.73461 -0.00534 0.00000 -0.00740 -0.00717 2.72744 D31 2.57676 0.00240 0.00000 -0.01205 -0.01188 2.56488 D32 0.06886 -0.03412 0.00000 -0.05142 -0.05187 0.01699 D33 -3.09658 -0.04000 0.00000 -0.03147 -0.03157 -3.12816 D34 3.11320 0.00955 0.00000 -0.00549 -0.00610 3.10710 D35 -0.05224 0.00367 0.00000 0.01447 0.01419 -0.03804 D36 1.49047 0.05118 0.00000 -0.01550 -0.01607 1.47441 D37 -1.67497 0.04530 0.00000 0.00445 0.00423 -1.67074 D38 2.03754 0.02597 0.00000 -0.02102 -0.02141 2.01614 D39 -1.12790 0.02009 0.00000 -0.00107 -0.00111 -1.12901 D40 -0.82199 -0.01050 0.00000 0.02719 0.02727 -0.79473 D41 1.08864 -0.00987 0.00000 0.02612 0.02642 1.11506 D42 -2.95914 -0.00597 0.00000 0.04581 0.04551 -2.91363 D43 -1.04851 -0.00534 0.00000 0.04474 0.04466 -1.00384 D44 1.20296 0.00524 0.00000 0.04075 0.04063 1.24359 D45 3.11360 0.00587 0.00000 0.03969 0.03978 -3.12981 D46 0.10957 0.01271 0.00000 0.00220 0.00205 0.11162 D47 -3.03466 0.00737 0.00000 0.00518 0.00571 -3.02895 D48 -3.00945 0.01830 0.00000 -0.01646 -0.01713 -3.02657 D49 0.12951 0.01296 0.00000 -0.01348 -0.01347 0.11604 D50 0.87455 0.04139 0.00000 -0.02028 -0.02037 0.85417 D51 1.74147 0.07298 0.00000 0.01217 0.01225 1.75372 D52 -0.00145 -0.02068 0.00000 -0.01298 -0.01295 -0.01440 D53 3.05323 0.01175 0.00000 0.02944 0.02990 3.08313 D54 -1.37378 0.05736 0.00000 0.00267 0.00262 -1.37116 D55 -3.11670 -0.03629 0.00000 -0.02248 -0.02258 -3.13928 D56 -0.06202 -0.00387 0.00000 0.01994 0.02027 -0.04175 D57 0.00923 0.01188 0.00000 -0.00115 -0.00103 0.00820 D58 3.12972 0.02427 0.00000 0.00643 0.00666 3.13638 D59 -1.75032 -0.03746 0.00000 -0.00728 -0.00720 -1.75752 D60 1.38267 -0.02625 0.00000 -0.01353 -0.01355 1.36912 D61 -0.00652 0.02003 0.00000 0.02066 0.02061 0.01408 D62 3.12647 0.03124 0.00000 0.01441 0.01425 3.14073 D63 -3.04268 -0.01792 0.00000 -0.03292 -0.03245 -3.07514 D64 0.09031 -0.00670 0.00000 -0.03917 -0.03880 0.05151 D65 -1.10272 0.00025 0.00000 -0.03663 -0.03684 -1.13957 D66 1.92527 0.04019 0.00000 0.01957 0.01955 1.94482 D67 0.01243 -0.01316 0.00000 -0.02191 -0.02189 -0.00945 D68 -3.13217 0.00299 0.00000 -0.01390 -0.01395 3.13707 D69 -3.12155 -0.02310 0.00000 -0.01632 -0.01617 -3.13772 D70 0.01704 -0.00696 0.00000 -0.00831 -0.00823 0.00880 D71 -0.01311 -0.00004 0.00000 0.01336 0.01333 0.00021 D72 3.13087 -0.01287 0.00000 0.00700 0.00703 3.13790 Item Value Threshold Converged? Maximum Force 0.227507 0.000450 NO RMS Force 0.034252 0.000300 NO Maximum Displacement 0.349002 0.001800 NO RMS Displacement 0.053038 0.001200 NO Predicted change in Energy=-9.161836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421079 -1.315003 2.164345 2 6 0 0.875160 -0.639782 2.387466 3 6 0 0.926734 0.836720 2.117503 4 6 0 -0.394978 1.520803 2.240532 5 6 0 -1.555206 0.828546 2.235246 6 6 0 -1.570231 -0.618201 2.130336 7 1 0 1.765904 1.309015 2.702988 8 1 0 1.357102 -1.019380 3.319405 9 1 0 0.304944 -0.600061 3.394692 10 1 0 -0.389893 -2.410560 2.097104 11 1 0 -0.378919 2.619340 2.287613 12 1 0 -2.528521 1.334411 2.313382 13 1 0 -2.547475 -1.108873 2.022688 14 1 0 0.673777 1.376988 3.145336 15 6 0 1.180119 2.035825 0.180223 16 6 0 -0.246643 1.577301 0.277949 17 6 0 -0.268921 0.245605 0.047579 18 6 0 1.137464 -0.202567 -0.185853 19 8 0 1.986554 0.921056 -0.095946 20 1 0 -1.022935 2.297421 0.543752 21 1 0 -1.101565 -0.456558 0.029259 22 8 0 1.669485 -1.270964 -0.427321 23 8 0 1.740522 3.111380 0.300667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478494 0.000000 3 C 2.539431 1.501865 0.000000 4 C 2.836950 2.510571 1.493328 0.000000 5 C 2.426123 2.843560 2.484745 1.351066 0.000000 6 C 1.344337 2.458967 2.889948 2.443093 1.450623 7 H 3.458107 2.165822 1.126970 2.219939 3.388128 8 H 2.140908 1.115739 2.252753 3.268988 3.615490 9 H 1.597500 1.158114 2.020439 2.513969 2.616370 10 H 1.098061 2.195524 3.504105 3.933982 3.445119 11 H 3.936500 3.493502 2.216168 1.099663 2.143208 12 H 3.388645 3.935475 3.496405 2.142908 1.099702 13 H 2.141055 3.473837 3.983021 3.405276 2.187092 14 H 3.067225 2.163858 1.188409 1.407689 2.469295 15 C 4.210538 3.481924 2.292403 2.644059 3.628037 16 C 3.457506 3.259442 2.304178 1.968992 2.470625 17 C 2.634264 2.750982 2.462436 2.539894 2.603889 18 C 3.031502 2.623344 2.535740 3.347496 3.765022 19 O 3.988180 3.136678 2.455542 3.389767 4.241118 20 H 4.004767 3.953379 2.900267 1.968890 2.302620 21 H 2.399704 3.082556 3.185488 3.049419 2.593003 22 O 3.330035 2.992051 3.386760 4.378745 4.679299 23 O 5.266753 4.378904 3.022784 3.294445 4.451489 6 7 8 9 10 6 C 0.000000 7 H 3.895111 0.000000 8 H 3.184982 2.443054 0.000000 9 H 2.261682 2.501486 1.135135 0.000000 10 H 2.146358 4.341635 2.545858 2.333333 0.000000 11 H 3.453352 2.547500 4.161568 3.472440 5.033519 12 H 2.182777 4.312137 4.653007 3.597212 4.318022 13 H 1.098796 4.991416 4.115241 3.205867 2.520930 14 H 3.169633 1.180269 2.497962 2.026558 4.071327 15 C 4.290830 2.689933 4.384070 4.248133 5.090159 16 C 3.162824 3.162774 4.308737 3.841776 4.385531 17 C 2.603353 3.510349 3.866392 3.499662 3.357141 18 C 3.587353 3.320424 3.605865 3.697485 3.524194 19 O 4.469493 2.834295 3.978207 4.162471 4.642913 20 H 3.364169 3.662905 4.936598 4.276274 4.997872 21 H 2.158774 4.299820 4.145705 3.650342 2.932675 22 O 4.178932 4.057637 3.768134 4.113376 3.451440 23 O 5.312114 3.003383 5.130592 5.040701 6.185279 11 12 13 14 15 11 H 0.000000 12 H 2.504495 0.000000 13 H 4.321157 2.460589 0.000000 14 H 1.840461 3.308877 4.220937 0.000000 15 C 2.685550 4.335477 5.213326 3.079341 0.000000 16 C 2.267618 3.067401 3.943790 3.018146 1.501814 17 C 3.265650 3.380111 3.305673 3.429986 2.306990 18 C 4.047297 4.695522 4.390652 3.715753 2.268531 19 O 3.763108 5.134357 5.400616 3.526637 1.403323 20 H 1.886648 2.515108 4.014264 3.239486 2.248118 21 H 3.883753 3.234346 2.547535 4.027861 3.382432 22 O 5.167329 5.650016 4.879710 4.557078 3.397564 23 O 2.946538 5.043151 6.258020 3.498314 1.218760 16 17 18 19 20 16 C 0.000000 17 C 1.351659 0.000000 18 C 2.301912 1.494413 0.000000 19 O 2.357461 2.358814 1.411229 0.000000 20 H 1.091720 2.241578 3.383724 3.370552 0.000000 21 H 2.220208 1.089341 2.263633 3.383781 2.802729 22 O 3.504506 2.506577 1.217713 2.239486 4.574437 23 O 2.510526 3.509214 3.403326 2.239498 2.891076 21 22 23 21 H 0.000000 22 O 2.924113 0.000000 23 O 4.569607 4.442967 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129816 0.829419 0.264295 2 6 0 1.081452 0.692922 1.297854 3 6 0 0.093377 -0.423932 1.119127 4 6 0 0.612082 -1.566967 0.310150 5 6 0 1.707703 -1.443813 -0.470763 6 6 0 2.445910 -0.197220 -0.543998 7 1 0 -0.356311 -0.706760 2.113034 8 1 0 1.512819 0.853494 2.314227 9 1 0 1.981202 0.057085 1.654770 10 1 0 2.669221 1.785697 0.246589 11 1 0 0.030327 -2.499497 0.344883 12 1 0 2.081522 -2.282651 -1.075706 13 1 0 3.260347 -0.132384 -1.278738 14 1 0 0.534810 -1.361641 1.700639 15 6 0 -1.807301 -0.604582 -0.149691 16 6 0 -0.615239 -0.821509 -1.037034 17 6 0 -0.005770 0.372655 -1.208793 18 6 0 -0.767734 1.392668 -0.426326 19 8 0 -1.857151 0.752908 0.202518 20 1 0 -0.375043 -1.832218 -1.372631 21 1 0 0.884173 0.638696 -1.777905 22 8 0 -0.652644 2.589637 -0.234384 23 8 0 -2.673811 -1.329754 0.307105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3382136 0.9375879 0.7110610 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 480.2880063537 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.011820 -0.004359 -0.010971 Ang= -1.91 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) = 0.316092230470 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 0.003345335 -0.031561422 -0.046078370 2 6 -0.051674111 0.027032626 0.033817929 3 6 0.011684639 -0.033242007 0.100971436 4 6 -0.026830215 0.010752771 0.006128043 5 6 -0.027805708 -0.020951819 0.028613228 6 6 -0.018069963 0.011802273 0.004484003 7 1 0.042619871 0.010766044 -0.043997508 8 1 0.066924654 -0.027538554 -0.023056766 9 1 -0.016984123 0.023429599 0.061504327 10 1 -0.001212267 -0.002935210 -0.001630519 11 1 -0.002031969 0.012269346 0.009973057 12 1 0.000506079 0.000766237 0.000679335 13 1 -0.000289981 -0.000358819 0.000357651 14 1 0.013684851 -0.000516315 0.077228990 15 6 0.007939425 0.001655977 -0.016027662 16 6 -0.003662309 0.021918828 -0.074020724 17 6 0.000935340 -0.017224054 -0.048689998 18 6 -0.000806905 -0.002740531 -0.007779417 19 8 0.007357275 0.002092920 -0.014945137 20 1 -0.009542782 0.008810512 -0.032432561 21 1 -0.000093490 0.001417241 -0.011462640 22 8 0.002246683 -0.002566912 -0.003470269 23 8 0.001759673 0.006921268 -0.000166425 ------------------------------------------------------------------- Cartesian Forces: Max 0.100971436 RMS 0.027955044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173335623 RMS 0.025698898 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 --- -0.03757 -0.00801 -0.00340 0.00478 0.00705 Eigenvalues --- 0.00858 0.01132 0.01507 0.01554 0.01710 Eigenvalues --- 0.01831 0.02032 0.02352 0.02545 0.02669 Eigenvalues --- 0.03193 0.03853 0.04142 0.04733 0.05425 Eigenvalues --- 0.05785 0.06500 0.07657 0.08172 0.09362 Eigenvalues --- 0.10028 0.11077 0.11411 0.11932 0.12181 Eigenvalues --- 0.12925 0.14124 0.16204 0.18340 0.18596 Eigenvalues --- 0.19300 0.22246 0.24098 0.25784 0.30665 Eigenvalues --- 0.30827 0.32449 0.33223 0.34095 0.35225 Eigenvalues --- 0.35254 0.36443 0.36929 0.37312 0.38102 Eigenvalues --- 0.38307 0.41901 0.46443 0.48389 0.51065 Eigenvalues --- 0.58060 0.66310 0.73423 0.76498 0.88612 Eigenvalues --- 1.18798 1.20066 1.72045 Eigenvectors required to have negative eigenvalues: D40 D41 D66 D50 A45 1 0.26491 0.26347 -0.26094 -0.25738 0.23627 R12 D44 D45 D31 D23 1 0.23595 0.22217 0.22073 -0.21922 -0.20858 RFO step: Lambda0=2.115698101D-05 Lambda=-1.52382802D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.05403053 RMS(Int)= 0.00476735 Iteration 2 RMS(Cart)= 0.00543628 RMS(Int)= 0.00254307 Iteration 3 RMS(Cart)= 0.00005077 RMS(Int)= 0.00254272 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00254272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79395 0.03313 0.00000 0.00391 0.00369 2.79764 R2 2.54043 0.01939 0.00000 0.00446 0.00396 2.54439 R3 2.07503 0.00299 0.00000 0.00165 0.00165 2.07668 R4 2.83811 0.00446 0.00000 -0.01696 -0.01651 2.82161 R5 2.10844 0.01902 0.00000 0.00456 0.00456 2.11300 R6 2.18852 0.06266 0.00000 0.05406 0.05406 2.24257 R7 2.82198 0.04543 0.00000 -0.00707 -0.00661 2.81537 R8 2.12966 0.01339 0.00000 -0.01584 -0.01584 2.11383 R9 2.24577 0.06365 0.00000 0.02130 0.02130 2.26707 R10 2.55314 0.03432 0.00000 0.01011 0.01019 2.56334 R11 2.07806 -0.00649 0.00000 -0.01403 -0.01343 2.06463 R12 3.72085 0.17334 0.00000 0.07920 0.07842 3.79927 R13 3.72066 0.04537 0.00000 0.02428 0.02400 3.74466 R14 2.74128 -0.00311 0.00000 -0.00825 -0.00859 2.73270 R15 2.07814 -0.00005 0.00000 -0.00037 -0.00037 2.07776 R16 2.07642 0.00038 0.00000 0.00122 0.00122 2.07764 R17 3.56525 0.00845 0.00000 -0.00183 -0.00123 3.56402 R18 2.83802 0.01736 0.00000 0.00695 0.00694 2.84496 R19 2.65190 0.00607 0.00000 -0.01285 -0.01290 2.63900 R20 2.30312 0.00690 0.00000 0.00048 0.00048 2.30361 R21 2.55426 0.02980 0.00000 0.00598 0.00602 2.56028 R22 2.06305 -0.00748 0.00000 0.00207 0.00239 2.06545 R23 2.82403 0.00691 0.00000 -0.00607 -0.00604 2.81799 R24 2.05856 -0.00065 0.00000 0.00080 0.00080 2.05936 R25 2.66684 0.00450 0.00000 0.00568 0.00567 2.67250 R26 2.30114 0.00392 0.00000 -0.00052 -0.00052 2.30063 A1 2.11360 0.00147 0.00000 -0.00739 -0.00797 2.10563 A2 2.02639 0.00018 0.00000 0.00719 0.00745 2.03384 A3 2.14108 -0.00175 0.00000 0.00053 0.00080 2.14188 A4 2.03976 0.00426 0.00000 -0.01844 -0.01815 2.02161 A5 1.92770 0.02062 0.00000 0.06179 0.06060 1.98830 A6 1.28204 0.03241 0.00000 0.03933 0.03895 1.32099 A7 2.05984 0.00397 0.00000 0.00835 0.00701 2.06685 A8 1.71077 -0.01017 0.00000 0.01603 0.01704 1.72781 A9 1.04478 0.01752 0.00000 0.02886 0.02822 1.07300 A10 1.98794 -0.00554 0.00000 0.05018 0.04937 2.03732 A11 1.92217 -0.00631 0.00000 0.08808 0.08084 2.00301 A12 1.85893 -0.02309 0.00000 -0.10000 -0.10771 1.75122 A13 2.00895 0.03919 0.00000 0.04097 0.02430 2.03325 A14 1.08388 0.05023 0.00000 0.11577 0.12570 1.20958 A15 1.06860 0.00458 0.00000 0.08851 0.10474 1.17334 A16 2.12354 -0.00182 0.00000 -0.03576 -0.03703 2.08651 A17 2.03558 0.00989 0.00000 0.01286 0.01086 2.04643 A18 1.43473 0.05254 0.00000 0.03503 0.03690 1.47162 A19 1.97358 0.03449 0.00000 0.01542 0.01571 1.98928 A20 2.12300 -0.00677 0.00000 0.02748 0.02586 2.14885 A21 1.64636 0.00071 0.00000 0.03199 0.03254 1.67890 A22 1.49557 0.00382 0.00000 0.08834 0.08838 1.58395 A23 1.58371 -0.02571 0.00000 0.02246 0.02059 1.60430 A24 2.11787 0.00386 0.00000 0.01157 0.01150 2.12937 A25 2.12243 -0.00287 0.00000 -0.00990 -0.00989 2.11254 A26 2.04288 -0.00099 0.00000 -0.00164 -0.00163 2.04125 A27 2.10163 -0.00050 0.00000 0.00942 0.00881 2.11044 A28 2.13089 0.00008 0.00000 -0.00559 -0.00535 2.12554 A29 2.05066 0.00043 0.00000 -0.00386 -0.00364 2.04702 A30 1.89253 0.00691 0.00000 0.00687 0.00665 1.89919 A31 2.34597 -0.00523 0.00000 -0.00847 -0.00843 2.33754 A32 2.04457 -0.00154 0.00000 0.00135 0.00138 2.04596 A33 1.71650 0.02138 0.00000 0.03324 0.03306 1.74956 A34 1.71163 0.05924 0.00000 0.00333 0.00491 1.71654 A35 1.88113 -0.01379 0.00000 -0.00894 -0.00930 1.87183 A36 2.08287 0.00313 0.00000 -0.05092 -0.05017 2.03270 A37 2.31809 0.01176 0.00000 0.06005 0.05963 2.37772 A38 1.88239 0.00378 0.00000 0.00298 0.00289 1.88529 A39 2.27907 -0.00072 0.00000 -0.00613 -0.00612 2.27295 A40 2.12163 -0.00296 0.00000 0.00301 0.00303 2.12465 A41 1.89388 0.00157 0.00000 0.00063 0.00052 1.89440 A42 2.35359 0.00029 0.00000 0.00403 0.00408 2.35768 A43 2.03570 -0.00190 0.00000 -0.00468 -0.00463 2.03107 A44 1.87472 0.00128 0.00000 -0.00214 -0.00242 1.87230 A45 1.66581 0.05780 0.00000 0.06044 0.05872 1.72452 D1 -0.34728 -0.01054 0.00000 -0.01707 -0.01758 -0.36485 D2 2.07307 0.02523 0.00000 0.04886 0.04892 2.12199 D3 1.23617 -0.00725 0.00000 0.02664 0.02559 1.26177 D4 2.86238 -0.00889 0.00000 -0.02242 -0.02237 2.84001 D5 -1.00046 0.02688 0.00000 0.04351 0.04413 -0.95633 D6 -1.83736 -0.00561 0.00000 0.02129 0.02080 -1.81656 D7 0.06283 0.00793 0.00000 0.03606 0.03671 0.09955 D8 -3.07983 0.00936 0.00000 0.01622 0.01693 -3.06290 D9 3.13181 0.00625 0.00000 0.04200 0.04204 -3.10933 D10 -0.01085 0.00769 0.00000 0.02216 0.02226 0.01141 D11 0.44120 -0.00830 0.00000 -0.02826 -0.02955 0.41165 D12 2.72846 0.03596 0.00000 0.15269 0.15253 2.88099 D13 1.59780 0.03814 0.00000 0.07034 0.06907 1.66687 D14 -1.92379 -0.05375 0.00000 -0.12020 -0.12081 -2.04460 D15 0.36347 -0.00950 0.00000 0.06076 0.06127 0.42475 D16 -0.76718 -0.00731 0.00000 -0.02160 -0.02219 -0.78938 D17 -0.87590 -0.03974 0.00000 -0.07990 -0.08042 -0.95632 D18 1.41136 0.00452 0.00000 0.10105 0.10166 1.51302 D19 0.28071 0.00670 0.00000 0.01870 0.01819 0.29890 D20 -0.29174 0.02519 0.00000 0.07828 0.07905 -0.21269 D21 2.89888 -0.00434 0.00000 -0.02706 -0.02487 2.87401 D22 -1.86761 -0.00827 0.00000 0.01408 0.01584 -1.85177 D23 -2.03017 -0.00283 0.00000 -0.02740 -0.02532 -2.05550 D24 -2.53560 0.00278 0.00000 -0.13580 -0.13475 -2.67034 D25 0.65503 -0.02676 0.00000 -0.24114 -0.23868 0.41635 D26 2.17172 -0.03068 0.00000 -0.20000 -0.19796 1.97376 D27 2.00916 -0.02524 0.00000 -0.24148 -0.23913 1.77003 D28 -1.97988 0.03083 0.00000 0.17746 0.17186 -1.80801 D29 1.21075 0.00129 0.00000 0.07212 0.06794 1.27868 D30 2.72744 -0.00263 0.00000 0.11326 0.10865 2.83609 D31 2.56488 0.00281 0.00000 0.07178 0.06748 2.63236 D32 0.01699 -0.02677 0.00000 -0.07815 -0.07787 -0.06089 D33 -3.12816 -0.02946 0.00000 -0.06746 -0.06676 3.08827 D34 3.10710 0.00471 0.00000 0.03193 0.03188 3.13898 D35 -0.03804 0.00203 0.00000 0.04261 0.04300 0.00495 D36 1.47441 0.03538 0.00000 -0.01761 -0.01748 1.45693 D37 -1.67074 0.03270 0.00000 -0.00692 -0.00637 -1.67710 D38 2.01614 0.01642 0.00000 -0.01001 -0.01168 2.00445 D39 -1.12901 0.01374 0.00000 0.00067 -0.00057 -1.12958 D40 -0.79473 -0.00775 0.00000 0.01362 0.01395 -0.78077 D41 1.11506 -0.00547 0.00000 0.01181 0.01239 1.12745 D42 -2.91363 -0.00611 0.00000 0.05319 0.05261 -2.86102 D43 -1.00384 -0.00382 0.00000 0.05138 0.05104 -0.95280 D44 1.24359 0.00314 0.00000 0.02141 0.02115 1.26474 D45 -3.12981 0.00543 0.00000 0.01960 0.01959 -3.11022 D46 0.11162 0.00864 0.00000 0.01393 0.01462 0.12624 D47 -3.02895 0.00727 0.00000 0.03288 0.03354 -2.99541 D48 -3.02657 0.01121 0.00000 0.00373 0.00395 -3.02262 D49 0.11604 0.00984 0.00000 0.02268 0.02288 0.13891 D50 0.85417 0.02941 0.00000 -0.06877 -0.07015 0.78402 D51 1.75372 0.05317 0.00000 -0.03056 -0.02934 1.72438 D52 -0.01440 -0.01498 0.00000 -0.04407 -0.04423 -0.05863 D53 3.08313 0.00738 0.00000 -0.03824 -0.03898 3.04415 D54 -1.37116 0.04207 0.00000 -0.01110 -0.00995 -1.38111 D55 -3.13928 -0.02608 0.00000 -0.02460 -0.02484 3.11906 D56 -0.04175 -0.00372 0.00000 -0.01878 -0.01959 -0.06135 D57 0.00820 0.00881 0.00000 0.03958 0.03978 0.04798 D58 3.13638 0.01766 0.00000 0.02383 0.02396 -3.12285 D59 -1.75752 -0.02662 0.00000 -0.00553 -0.00576 -1.76329 D60 1.36912 -0.01902 0.00000 -0.01661 -0.01689 1.35223 D61 0.01408 0.01448 0.00000 0.02938 0.02936 0.04344 D62 3.14073 0.02207 0.00000 0.01829 0.01823 -3.12422 D63 -3.07514 -0.01163 0.00000 0.02687 0.02723 -3.04791 D64 0.05151 -0.00403 0.00000 0.01578 0.01610 0.06761 D65 -1.13957 0.00122 0.00000 -0.07845 -0.07903 -1.21859 D66 1.94482 0.02939 0.00000 -0.07424 -0.07541 1.86940 D67 -0.00945 -0.00962 0.00000 -0.00587 -0.00601 -0.01546 D68 3.13707 0.00196 0.00000 -0.00122 -0.00129 3.13578 D69 -3.13772 -0.01641 0.00000 0.00411 0.00407 -3.13365 D70 0.00880 -0.00483 0.00000 0.00876 0.00879 0.01759 D71 0.00021 -0.00004 0.00000 -0.02201 -0.02202 -0.02181 D72 3.13790 -0.00922 0.00000 -0.02567 -0.02572 3.11218 Item Value Threshold Converged? Maximum Force 0.173336 0.000450 NO RMS Force 0.025699 0.000300 NO Maximum Displacement 0.289879 0.001800 NO RMS Displacement 0.056787 0.001200 NO Predicted change in Energy=-7.886872D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410242 -1.319300 2.182923 2 6 0 0.871227 -0.628722 2.452474 3 6 0 0.884148 0.842126 2.195806 4 6 0 -0.431199 1.540674 2.234443 5 6 0 -1.575419 0.812232 2.245168 6 6 0 -1.566483 -0.630391 2.145632 7 1 0 1.752442 1.388052 2.642205 8 1 0 1.416108 -1.017470 3.348156 9 1 0 0.312497 -0.629494 3.499433 10 1 0 -0.366576 -2.412554 2.080237 11 1 0 -0.416816 2.630781 2.306137 12 1 0 -2.557517 1.300324 2.323670 13 1 0 -2.536211 -1.132935 2.019740 14 1 0 0.655665 1.255141 3.298734 15 6 0 1.207533 2.028612 0.122237 16 6 0 -0.231870 1.602063 0.234803 17 6 0 -0.276297 0.269958 -0.008354 18 6 0 1.120503 -0.206972 -0.220978 19 8 0 1.994649 0.899637 -0.114566 20 1 0 -0.949294 2.377696 0.514657 21 1 0 -1.125583 -0.412294 -0.037279 22 8 0 1.636946 -1.282919 -0.461365 23 8 0 1.783185 3.098218 0.225034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480445 0.000000 3 C 2.519399 1.493130 0.000000 4 C 2.860515 2.539710 1.489832 0.000000 5 C 2.430008 2.846998 2.460244 1.356460 0.000000 6 C 1.346432 2.456946 2.859443 2.451588 1.446080 7 H 3.495411 2.209053 1.118589 2.226623 3.400569 8 H 2.187332 1.118153 2.251441 3.346191 3.676088 9 H 1.652689 1.186719 2.047412 2.619716 2.686258 10 H 1.098933 2.202901 3.488639 3.956762 3.447861 11 H 3.952008 3.507823 2.214491 1.092557 2.157128 12 H 3.390137 3.936253 3.474385 2.141718 1.099505 13 H 2.140352 3.471617 3.953571 3.409598 2.181195 14 H 3.001490 2.076430 1.199682 1.547746 2.506773 15 C 4.251133 3.550286 2.410812 2.717524 3.705568 16 C 3.515871 3.333360 2.380868 2.010487 2.543723 17 C 2.710236 2.860090 2.555842 2.582411 2.657092 18 C 3.059280 2.717970 2.645244 3.389858 3.793237 19 O 3.998204 3.191810 2.564046 3.437078 4.280346 20 H 4.091634 4.013475 2.923311 1.981588 2.416067 21 H 2.502733 3.198901 3.255650 3.075219 2.628950 22 O 3.344332 3.082979 3.484691 4.417836 4.694067 23 O 5.306497 4.436579 3.127645 3.371522 4.537278 6 7 8 9 10 6 C 0.000000 7 H 3.916116 0.000000 8 H 3.239096 2.529432 0.000000 9 H 2.315889 2.622742 1.179562 0.000000 10 H 2.149455 4.387557 2.594579 2.377932 0.000000 11 H 3.461610 2.522498 4.213686 3.547569 5.048641 12 H 2.177500 4.322604 4.712900 3.652888 4.317978 13 H 1.099441 5.013520 4.171192 3.249320 2.519602 14 H 3.134138 1.285152 2.396972 1.926109 3.997712 15 C 4.342763 2.656592 4.441697 4.389996 5.102502 16 C 3.227431 3.127120 4.389846 3.991741 4.420511 17 C 2.667370 3.520139 3.973394 3.668823 3.400916 18 C 3.605554 3.337853 3.671921 3.830517 3.517326 19 O 4.486774 2.810159 4.000056 4.269527 4.622029 20 H 3.477009 3.578440 5.015076 4.420882 5.073173 21 H 2.237646 4.324802 4.276401 3.824080 3.010150 22 O 4.181409 4.096287 3.825138 4.227180 3.427815 23 O 5.367634 2.961136 5.179529 5.174983 6.199343 11 12 13 14 15 11 H 0.000000 12 H 2.520520 0.000000 13 H 4.328905 2.452260 0.000000 14 H 2.006950 3.358173 4.186503 0.000000 15 C 2.787568 4.421799 5.254666 3.315561 0.000000 16 C 2.320105 3.140549 3.997024 3.208698 1.505488 17 C 3.309093 3.421104 3.344919 3.574348 2.304705 18 C 4.099086 4.719641 4.387458 3.839560 2.263450 19 O 3.830381 5.179551 5.405118 3.683731 1.396499 20 H 1.885997 2.649460 4.136195 3.403984 2.219854 21 H 3.905669 3.249242 2.596252 4.133058 3.380369 22 O 5.214791 5.658894 4.857326 4.641444 3.389870 23 O 3.064227 5.145715 6.307203 3.757108 1.219016 16 17 18 19 20 16 C 0.000000 17 C 1.354844 0.000000 18 C 2.304183 1.491215 0.000000 19 O 2.360687 2.359019 1.414227 0.000000 20 H 1.092987 2.273548 3.392009 3.353710 0.000000 21 H 2.220447 1.089767 2.262920 3.385703 2.849518 22 O 3.507170 2.505423 1.217440 2.238699 4.587086 23 O 2.509785 3.506421 3.400347 2.234681 2.840682 21 22 23 21 H 0.000000 22 O 2.927355 0.000000 23 O 4.566556 4.436991 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.128746 0.865312 0.257622 2 6 0 1.134957 0.658969 1.335362 3 6 0 0.199868 -0.489725 1.146821 4 6 0 0.661681 -1.590346 0.255215 5 6 0 1.755497 -1.404664 -0.525215 6 6 0 2.453390 -0.139238 -0.578060 7 1 0 -0.360031 -0.793897 2.066188 8 1 0 1.530709 0.860145 2.361605 9 1 0 2.092493 0.060724 1.700780 10 1 0 2.618980 1.848250 0.223579 11 1 0 0.119277 -2.537324 0.307290 12 1 0 2.147100 -2.216482 -1.154907 13 1 0 3.240627 -0.029156 -1.337606 14 1 0 0.768861 -1.336380 1.778216 15 6 0 -1.841158 -0.604692 -0.131071 16 6 0 -0.665705 -0.823904 -1.045812 17 6 0 -0.077604 0.381094 -1.240020 18 6 0 -0.808494 1.388777 -0.418985 19 8 0 -1.867402 0.737150 0.254910 20 1 0 -0.470454 -1.855586 -1.349344 21 1 0 0.787396 0.652858 -1.844595 22 8 0 -0.698567 2.585461 -0.223989 23 8 0 -2.699284 -1.335441 0.333285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3201661 0.9079927 0.6988248 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 477.0478637065 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.006582 -0.009766 -0.006439 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.238756618661 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0051 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 0.008950455 -0.023702472 -0.040901554 2 6 -0.060019857 0.016688469 0.042332595 3 6 0.001765527 -0.001088452 0.111839059 4 6 -0.018883184 -0.011240479 0.005890585 5 6 -0.019422578 -0.007056779 0.020294455 6 6 -0.012350997 0.008176116 -0.000599471 7 1 0.034565646 0.007620543 -0.049771698 8 1 0.059121373 -0.023128945 -0.030382799 9 1 -0.011375522 0.016838013 0.041437529 10 1 -0.001065021 -0.001744316 -0.000547897 11 1 -0.000344758 0.011027719 0.009517029 12 1 -0.000099957 0.000686839 0.000803066 13 1 -0.000109102 -0.000428071 0.000434937 14 1 0.011905290 -0.006200890 0.047601698 15 6 0.004044563 0.002369920 -0.005023869 16 6 0.006706516 0.016282905 -0.061700618 17 6 -0.001828928 -0.008706763 -0.033481306 18 6 0.000756191 -0.002417875 -0.006218429 19 8 0.006164120 -0.002184533 -0.011621563 20 1 -0.011645182 0.003499419 -0.029403818 21 1 0.000168024 0.000924366 -0.007294140 22 8 0.001498422 -0.001946779 -0.002331791 23 8 0.001498959 0.005732046 -0.000872000 ------------------------------------------------------------------- Cartesian Forces: Max 0.111839059 RMS 0.024746669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125750809 RMS 0.018581567 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 --- -0.03757 -0.00527 0.00289 0.00511 0.00812 Eigenvalues --- 0.00875 0.01161 0.01519 0.01612 0.01709 Eigenvalues --- 0.01828 0.02067 0.02332 0.02467 0.02679 Eigenvalues --- 0.03518 0.03858 0.04285 0.04673 0.05394 Eigenvalues --- 0.05722 0.06437 0.07771 0.08189 0.09345 Eigenvalues --- 0.10153 0.11061 0.11408 0.11907 0.12148 Eigenvalues --- 0.12922 0.14132 0.16192 0.18304 0.18525 Eigenvalues --- 0.19205 0.22211 0.24131 0.25778 0.30634 Eigenvalues --- 0.30809 0.32398 0.33193 0.34078 0.35210 Eigenvalues --- 0.35215 0.36412 0.36925 0.37267 0.38083 Eigenvalues --- 0.38311 0.41892 0.46453 0.48339 0.51047 Eigenvalues --- 0.57789 0.66205 0.73343 0.76477 0.88519 Eigenvalues --- 1.18796 1.20062 1.71590 Eigenvectors required to have negative eigenvalues: D66 D50 D41 D40 A45 1 -0.27357 -0.27346 0.26787 0.26774 0.23014 R12 D45 D44 D31 A19 1 0.22958 0.22218 0.22205 -0.21062 -0.20811 RFO step: Lambda0=5.252237341D-04 Lambda=-1.20595677D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.05647199 RMS(Int)= 0.00379843 Iteration 2 RMS(Cart)= 0.00434908 RMS(Int)= 0.00187033 Iteration 3 RMS(Cart)= 0.00001983 RMS(Int)= 0.00187026 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00187026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79764 0.02050 0.00000 -0.00823 -0.00799 2.78965 R2 2.54439 0.01400 0.00000 0.00503 0.00431 2.54870 R3 2.07668 0.00174 0.00000 0.00084 0.00084 2.07753 R4 2.82161 0.00782 0.00000 -0.00787 -0.00654 2.81507 R5 2.11300 0.01251 0.00000 -0.01512 -0.01512 2.09788 R6 2.24257 0.04190 0.00000 0.02554 0.02554 2.26811 R7 2.81537 0.02900 0.00000 0.01995 0.02066 2.83604 R8 2.11383 0.01069 0.00000 0.00187 0.00187 2.11570 R9 2.26707 0.03936 0.00000 0.00838 0.00838 2.27545 R10 2.56334 0.02102 0.00000 0.01043 0.00983 2.57317 R11 2.06463 -0.00378 0.00000 0.00062 0.00162 2.06625 R12 3.79927 0.12575 0.00000 0.00248 0.00154 3.80081 R13 3.74466 0.03466 0.00000 0.08496 0.08517 3.82982 R14 2.73270 -0.00063 0.00000 -0.01792 -0.01904 2.71365 R15 2.07776 0.00045 0.00000 0.00248 0.00248 2.08025 R16 2.07764 0.00024 0.00000 0.00039 0.00039 2.07803 R17 3.56402 0.01067 0.00000 0.09342 0.09378 3.65780 R18 2.84496 0.01205 0.00000 0.00199 0.00254 2.84750 R19 2.63900 0.00770 0.00000 0.00314 0.00288 2.64188 R20 2.30361 0.00566 0.00000 0.00215 0.00215 2.30576 R21 2.56028 0.01897 0.00000 0.01865 0.01901 2.57930 R22 2.06545 -0.00351 0.00000 -0.00073 -0.00101 2.06443 R23 2.81799 0.00574 0.00000 -0.01031 -0.01042 2.80757 R24 2.05936 -0.00052 0.00000 -0.00028 -0.00028 2.05909 R25 2.67250 0.00244 0.00000 -0.00100 -0.00156 2.67094 R26 2.30063 0.00282 0.00000 0.00201 0.00201 2.30264 A1 2.10563 0.00004 0.00000 -0.01396 -0.01388 2.09175 A2 2.03384 0.00070 0.00000 0.00958 0.00939 2.04324 A3 2.14188 -0.00081 0.00000 0.00330 0.00321 2.14509 A4 2.02161 0.00312 0.00000 0.00896 0.00630 2.02791 A5 1.98830 0.01632 0.00000 0.07251 0.06478 2.05308 A6 1.32099 0.02522 0.00000 0.08597 0.08514 1.40613 A7 2.06685 0.00387 0.00000 0.04204 0.03358 2.10044 A8 1.72781 -0.00730 0.00000 0.00478 0.00445 1.73226 A9 1.07300 0.01682 0.00000 0.09519 0.09363 1.16663 A10 2.03732 -0.00564 0.00000 0.00612 0.00426 2.04158 A11 2.00301 -0.00437 0.00000 0.04491 0.03720 2.04021 A12 1.75122 -0.01691 0.00000 -0.00155 -0.00242 1.74880 A13 2.03325 0.02854 0.00000 0.06033 0.05461 2.08786 A14 1.20958 0.03910 0.00000 0.10490 0.10509 1.31467 A15 1.17334 0.00757 0.00000 0.05481 0.05449 1.22784 A16 2.08651 0.00041 0.00000 -0.02119 -0.02354 2.06297 A17 2.04643 0.00475 0.00000 0.01894 0.01695 2.06339 A18 1.47162 0.03478 0.00000 0.03511 0.03625 1.50788 A19 1.98928 0.02203 0.00000 0.03176 0.03234 2.02163 A20 2.14885 -0.00608 0.00000 -0.00365 -0.00555 2.14331 A21 1.67890 0.00202 0.00000 0.06109 0.06125 1.74015 A22 1.58395 0.00125 0.00000 0.05670 0.05667 1.64062 A23 1.60430 -0.01851 0.00000 0.00786 0.00717 1.61147 A24 2.12937 0.00165 0.00000 0.01664 0.01454 2.14391 A25 2.11254 -0.00149 0.00000 -0.02476 -0.02446 2.08808 A26 2.04125 -0.00016 0.00000 0.00774 0.00792 2.04918 A27 2.11044 0.00002 0.00000 -0.00311 -0.00453 2.10592 A28 2.12554 -0.00019 0.00000 -0.00025 0.00023 2.12577 A29 2.04702 0.00017 0.00000 0.00278 0.00321 2.05023 A30 1.89919 0.00447 0.00000 0.00033 0.00123 1.90041 A31 2.33754 -0.00367 0.00000 -0.00177 -0.00228 2.33526 A32 2.04596 -0.00056 0.00000 0.00190 0.00144 2.04740 A33 1.74956 0.01317 0.00000 0.03919 0.03727 1.78683 A34 1.71654 0.04125 0.00000 0.02850 0.03168 1.74822 A35 1.87183 -0.00989 0.00000 -0.00849 -0.01019 1.86164 A36 2.03270 0.00481 0.00000 0.07305 0.07039 2.10309 A37 2.37772 0.00571 0.00000 -0.05912 -0.06282 2.31490 A38 1.88529 0.00392 0.00000 0.00371 0.00423 1.88951 A39 2.27295 -0.00116 0.00000 -0.01243 -0.01266 2.26030 A40 2.12465 -0.00264 0.00000 0.00852 0.00816 2.13281 A41 1.89440 0.00058 0.00000 0.00001 -0.00017 1.89423 A42 2.35768 0.00031 0.00000 0.00262 0.00269 2.36037 A43 2.03107 -0.00094 0.00000 -0.00272 -0.00265 2.02843 A44 1.87230 0.00038 0.00000 0.00277 0.00228 1.87458 A45 1.72452 0.04135 0.00000 -0.03959 -0.04007 1.68446 D1 -0.36485 -0.00915 0.00000 -0.07400 -0.07505 -0.43991 D2 2.12199 0.02430 0.00000 0.11151 0.11291 2.23490 D3 1.26177 -0.00628 0.00000 -0.03017 -0.03082 1.23094 D4 2.84001 -0.00788 0.00000 -0.05555 -0.05616 2.78385 D5 -0.95633 0.02557 0.00000 0.12996 0.13180 -0.82453 D6 -1.81656 -0.00500 0.00000 -0.01172 -0.01193 -1.82849 D7 0.09955 0.00781 0.00000 0.07593 0.07723 0.17678 D8 -3.06290 0.00716 0.00000 0.04212 0.04265 -3.02024 D9 -3.10933 0.00650 0.00000 0.05649 0.05736 -3.05197 D10 0.01141 0.00586 0.00000 0.02268 0.02279 0.03420 D11 0.41165 -0.00610 0.00000 -0.02467 -0.02533 0.38632 D12 2.88099 0.03065 0.00000 0.15300 0.15219 3.03318 D13 1.66687 0.02958 0.00000 0.09226 0.09169 1.75855 D14 -2.04460 -0.04593 0.00000 -0.22991 -0.23045 -2.27504 D15 0.42475 -0.00918 0.00000 -0.05224 -0.05293 0.37182 D16 -0.78938 -0.01025 0.00000 -0.11298 -0.11343 -0.90281 D17 -0.95632 -0.03099 0.00000 -0.12309 -0.12300 -1.07932 D18 1.51302 0.00576 0.00000 0.05457 0.05452 1.56754 D19 0.29890 0.00469 0.00000 -0.00617 -0.00598 0.29292 D20 -0.21269 0.01921 0.00000 0.12845 0.12755 -0.08513 D21 2.87401 0.00084 0.00000 0.01213 0.01152 2.88552 D22 -1.85177 -0.00261 0.00000 0.03713 0.03733 -1.81444 D23 -2.05550 0.00162 0.00000 0.04491 0.04465 -2.01084 D24 -2.67034 -0.00520 0.00000 -0.04588 -0.04760 -2.71794 D25 0.41635 -0.02356 0.00000 -0.16221 -0.16363 0.25272 D26 1.97376 -0.02702 0.00000 -0.13721 -0.13782 1.83594 D27 1.77003 -0.02278 0.00000 -0.12943 -0.13050 1.63953 D28 -1.80801 0.01772 0.00000 0.08065 0.07992 -1.72809 D29 1.27868 -0.00064 0.00000 -0.03567 -0.03611 1.24257 D30 2.83609 -0.00410 0.00000 -0.01067 -0.01030 2.82579 D31 2.63236 0.00014 0.00000 -0.00290 -0.00298 2.62939 D32 -0.06089 -0.01981 0.00000 -0.13375 -0.13387 -0.19476 D33 3.08827 -0.01942 0.00000 -0.07174 -0.07140 3.01687 D34 3.13898 -0.00069 0.00000 -0.01097 -0.01288 3.12610 D35 0.00495 -0.00029 0.00000 0.05105 0.04959 0.05455 D36 1.45693 0.02142 0.00000 -0.06064 -0.06159 1.39534 D37 -1.67710 0.02182 0.00000 0.00137 0.00089 -1.67622 D38 2.00445 0.00743 0.00000 -0.06572 -0.06615 1.93830 D39 -1.12958 0.00782 0.00000 -0.00371 -0.00368 -1.13326 D40 -0.78077 -0.00342 0.00000 0.05309 0.05374 -0.72704 D41 1.12745 -0.00080 0.00000 0.05977 0.06069 1.18814 D42 -2.86102 -0.00612 0.00000 0.07527 0.07438 -2.78665 D43 -0.95280 -0.00349 0.00000 0.08195 0.08133 -0.87147 D44 1.26474 0.00264 0.00000 0.07090 0.07021 1.33495 D45 -3.11022 0.00526 0.00000 0.07758 0.07716 -3.03305 D46 0.12624 0.00594 0.00000 0.03034 0.03069 0.15693 D47 -2.99541 0.00656 0.00000 0.06271 0.06383 -2.93157 D48 -3.02262 0.00556 0.00000 -0.02941 -0.03061 -3.05323 D49 0.13891 0.00618 0.00000 0.00296 0.00254 0.14145 D50 0.78402 0.01977 0.00000 -0.02198 -0.02090 0.76312 D51 1.72438 0.03765 0.00000 0.01299 0.01491 1.73930 D52 -0.05863 -0.00898 0.00000 -0.02953 -0.03000 -0.08863 D53 3.04415 0.00418 0.00000 0.08205 0.08835 3.13250 D54 -1.38111 0.02912 0.00000 -0.00365 -0.00359 -1.38470 D55 3.11906 -0.01750 0.00000 -0.04617 -0.04851 3.07055 D56 -0.06135 -0.00435 0.00000 0.06541 0.06984 0.00850 D57 0.04798 0.00546 0.00000 0.00572 0.00684 0.05482 D58 -3.12285 0.01227 0.00000 0.01911 0.02178 -3.10107 D59 -1.76329 -0.01778 0.00000 -0.01023 -0.00898 -1.77226 D60 1.35223 -0.01243 0.00000 -0.01875 -0.01904 1.33320 D61 0.04344 0.00872 0.00000 0.03994 0.03992 0.08336 D62 -3.12422 0.01407 0.00000 0.03141 0.02986 -3.09436 D63 -3.04791 -0.00813 0.00000 -0.10948 -0.10351 3.13176 D64 0.06761 -0.00278 0.00000 -0.11800 -0.11357 -0.04596 D65 -1.21859 0.00293 0.00000 -0.05915 -0.06177 -1.28036 D66 1.86940 0.02061 0.00000 0.09819 0.09548 1.96488 D67 -0.01546 -0.00600 0.00000 -0.03810 -0.03760 -0.05306 D68 3.13578 0.00156 0.00000 -0.02567 -0.02640 3.10938 D69 -3.13365 -0.01082 0.00000 -0.03008 -0.02806 3.12148 D70 0.01759 -0.00326 0.00000 -0.01765 -0.01686 0.00073 D71 -0.02181 0.00008 0.00000 0.01852 0.01760 -0.00421 D72 3.11218 -0.00587 0.00000 0.00875 0.00884 3.12102 Item Value Threshold Converged? Maximum Force 0.125751 0.000450 NO RMS Force 0.018582 0.000300 NO Maximum Displacement 0.214404 0.001800 NO RMS Displacement 0.056985 0.001200 NO Predicted change in Energy=-6.785870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388656 -1.307444 2.170325 2 6 0 0.855741 -0.596289 2.523815 3 6 0 0.860873 0.875113 2.291301 4 6 0 -0.473612 1.558624 2.225996 5 6 0 -1.594727 0.787726 2.280184 6 6 0 -1.562345 -0.643052 2.162142 7 1 0 1.755882 1.441954 2.653386 8 1 0 1.496820 -1.041619 3.313201 9 1 0 0.329238 -0.619403 3.602157 10 1 0 -0.314618 -2.391116 2.000589 11 1 0 -0.500320 2.649078 2.301814 12 1 0 -2.582578 1.267937 2.353348 13 1 0 -2.520722 -1.161664 2.014577 14 1 0 0.664596 1.268779 3.412192 15 6 0 1.253252 1.996824 0.118607 16 6 0 -0.201574 1.621769 0.234174 17 6 0 -0.287861 0.292408 -0.063014 18 6 0 1.088872 -0.231984 -0.255191 19 8 0 1.999731 0.841820 -0.132800 20 1 0 -0.956189 2.384605 0.439320 21 1 0 -1.167467 -0.347156 -0.130285 22 8 0 1.572740 -1.323125 -0.500214 23 8 0 1.864324 3.048678 0.213323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476218 0.000000 3 C 2.517839 1.489669 0.000000 4 C 2.867868 2.549417 1.500767 0.000000 5 C 2.420003 2.824827 2.457180 1.361660 0.000000 6 C 1.348715 2.445431 2.862428 2.456989 1.436004 7 H 3.520167 2.231922 1.119578 2.273086 3.434221 8 H 2.220777 1.110150 2.263311 3.438879 3.737820 9 H 1.743249 1.200234 2.057804 2.698554 2.725668 10 H 1.099380 2.205654 3.483467 3.959361 3.438297 11 H 3.960281 3.524286 2.236047 1.093412 2.159357 12 H 3.388123 3.914899 3.466340 2.132710 1.100820 13 H 2.142712 3.461137 3.957300 3.411060 2.174428 14 H 3.047704 2.074663 1.204115 1.669308 2.572430 15 C 4.221800 3.559112 2.476448 2.759559 3.774297 16 C 3.516243 3.358594 2.432706 2.011304 2.612022 17 C 2.749088 2.964674 2.683641 2.622474 2.728335 18 C 3.036911 2.812463 2.786085 3.435684 3.830096 19 O 3.953241 3.230244 2.678502 3.492156 4.329613 20 H 4.117001 4.063735 3.001685 2.026656 2.519232 21 H 2.611801 3.346593 3.387061 3.108937 2.698308 22 O 3.313472 3.191729 3.623750 4.463660 4.713720 23 O 5.280301 4.431862 3.170062 3.425939 4.620482 6 7 8 9 10 6 C 0.000000 7 H 3.949582 0.000000 8 H 3.292763 2.582752 0.000000 9 H 2.377454 2.680424 1.274759 0.000000 10 H 2.153752 4.405172 2.612547 2.473568 0.000000 11 H 3.462011 2.582866 4.316564 3.614142 5.052601 12 H 2.174698 4.352302 4.785066 3.687851 4.319346 13 H 1.099646 5.047400 4.223918 3.307073 2.525597 14 H 3.190139 1.340403 2.457710 1.927118 4.043057 15 C 4.367215 2.643033 4.415529 4.453489 5.025345 16 C 3.270806 3.117138 4.411189 4.080186 4.385914 17 C 2.729600 3.588477 4.045188 3.826968 3.385332 18 C 3.611292 3.421518 3.681760 3.950478 3.423475 19 O 4.489988 2.860499 3.959190 4.344609 4.512143 20 H 3.535851 3.625742 5.100536 4.547518 5.065242 21 H 2.344932 4.415394 4.408889 4.030554 3.073393 22 O 4.168861 4.198142 3.824545 4.344073 3.310097 23 O 5.400818 2.923564 5.145371 5.224510 6.126457 11 12 13 14 15 11 H 0.000000 12 H 2.499200 0.000000 13 H 4.322764 2.453886 0.000000 14 H 2.120188 3.415449 4.243422 0.000000 15 C 2.875211 4.498770 5.273863 3.424071 0.000000 16 C 2.328035 3.207066 4.036804 3.312800 1.506831 17 C 3.345361 3.472202 3.378813 3.733300 2.305005 18 C 4.167052 4.746976 4.364094 3.985222 2.265906 19 O 3.929858 5.230685 5.390702 3.812066 1.398025 20 H 1.935625 2.748743 4.183924 3.565106 2.266023 21 H 3.916325 3.283214 2.663673 4.303120 3.378768 22 O 5.284632 5.667723 4.806940 4.780126 3.392208 23 O 3.180097 5.246493 6.340357 3.852291 1.220155 16 17 18 19 20 16 C 0.000000 17 C 1.364905 0.000000 18 C 2.311088 1.485702 0.000000 19 O 2.364050 2.353678 1.413399 0.000000 20 H 1.092451 2.253062 3.392809 3.383042 0.000000 21 H 2.223161 1.089621 2.262727 3.383018 2.798500 22 O 3.515667 2.502584 1.218505 2.237029 4.585354 23 O 2.510864 3.507890 3.403465 2.237937 2.906435 21 22 23 21 H 0.000000 22 O 2.932252 0.000000 23 O 4.565251 4.439236 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.065992 0.924617 0.288928 2 6 0 1.150920 0.575716 1.393523 3 6 0 0.275716 -0.609372 1.172842 4 6 0 0.727583 -1.607842 0.147573 5 6 0 1.841845 -1.322404 -0.581170 6 6 0 2.461724 -0.027082 -0.580954 7 1 0 -0.344808 -0.949302 2.040513 8 1 0 1.449900 0.868457 2.421797 9 1 0 2.141728 0.015599 1.774480 10 1 0 2.456125 1.952235 0.268116 11 1 0 0.247867 -2.590333 0.136057 12 1 0 2.262544 -2.085409 -1.253954 13 1 0 3.227323 0.169000 -1.345565 14 1 0 0.879342 -1.440228 1.801497 15 6 0 -1.838829 -0.628444 -0.116006 16 6 0 -0.676453 -0.817170 -1.056115 17 6 0 -0.141305 0.420072 -1.270162 18 6 0 -0.854135 1.392213 -0.401758 19 8 0 -1.881376 0.709209 0.288155 20 1 0 -0.461806 -1.799987 -1.482079 21 1 0 0.683873 0.715875 -1.917353 22 8 0 -0.761017 2.587286 -0.182933 23 8 0 -2.685162 -1.378711 0.341812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2943778 0.8912909 0.6921900 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 474.4142184099 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.017443 -0.004081 -0.013083 Ang= -2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.171352324175 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0036 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 0.011658938 -0.017375828 -0.034321017 2 6 -0.060156047 0.011371166 0.055971865 3 6 -0.009824891 0.016805076 0.108291087 4 6 -0.003592338 -0.023910827 0.010493280 5 6 -0.014989937 0.006870083 0.011274917 6 6 -0.008064965 0.002474115 -0.004336006 7 1 0.025524578 0.004282380 -0.051709880 8 1 0.051487306 -0.018660318 -0.036456720 9 1 -0.006972914 0.012969105 0.022969314 10 1 -0.000995923 -0.000995326 0.000136656 11 1 0.001188315 0.007632880 0.008020715 12 1 -0.000687247 -0.000415028 0.001206752 13 1 -0.000065993 -0.000646316 0.000526263 14 1 0.008239440 -0.008189038 0.028716072 15 6 0.001177361 0.004377939 0.000437465 16 6 0.006132773 0.001309837 -0.057858942 17 6 -0.001513234 -0.000870904 -0.019528556 18 6 0.000937462 -0.003008466 -0.006714553 19 8 0.004327035 0.000068703 -0.007537377 20 1 -0.005281149 0.004387719 -0.023279402 21 1 0.000451855 0.000563567 -0.004077889 22 8 0.000814139 -0.000802179 -0.001315747 23 8 0.000205436 0.001761660 -0.000908297 ------------------------------------------------------------------- Cartesian Forces: Max 0.108291087 RMS 0.022786664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091835735 RMS 0.013514082 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 --- -0.03703 0.00052 0.00292 0.00646 0.00845 Eigenvalues --- 0.00869 0.01187 0.01578 0.01595 0.01707 Eigenvalues --- 0.02053 0.02192 0.02337 0.02430 0.02741 Eigenvalues --- 0.03471 0.03762 0.04089 0.04629 0.05328 Eigenvalues --- 0.05628 0.06251 0.07603 0.08175 0.09316 Eigenvalues --- 0.10138 0.11003 0.11391 0.11846 0.12076 Eigenvalues --- 0.12919 0.13995 0.16175 0.18125 0.18409 Eigenvalues --- 0.19042 0.22224 0.24099 0.25771 0.30636 Eigenvalues --- 0.30793 0.32260 0.33159 0.34060 0.35175 Eigenvalues --- 0.35203 0.36360 0.36911 0.37250 0.38050 Eigenvalues --- 0.38304 0.41861 0.46437 0.48229 0.51002 Eigenvalues --- 0.57512 0.66133 0.73116 0.76466 0.88422 Eigenvalues --- 1.18794 1.20057 1.70727 Eigenvectors required to have negative eigenvalues: D41 D40 D50 D66 D45 1 0.28433 0.28088 -0.28035 -0.24590 0.24257 D44 D43 D42 A45 D31 1 0.23912 0.22255 0.21910 0.21705 -0.21595 RFO step: Lambda0=3.270687255D-03 Lambda=-9.95208057D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.05900871 RMS(Int)= 0.00277857 Iteration 2 RMS(Cart)= 0.00277612 RMS(Int)= 0.00111404 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00111403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78965 0.01336 0.00000 -0.00433 -0.00390 2.78575 R2 2.54870 0.00971 0.00000 0.00270 0.00200 2.55070 R3 2.07753 0.00089 0.00000 -0.00106 -0.00106 2.07647 R4 2.81507 0.00672 0.00000 0.00456 0.00568 2.82075 R5 2.09788 0.01129 0.00000 -0.00227 -0.00227 2.09561 R6 2.26811 0.02345 0.00000 0.00690 0.00690 2.27502 R7 2.83604 0.01093 0.00000 -0.02612 -0.02547 2.81057 R8 2.11570 0.00585 0.00000 -0.00647 -0.00647 2.10923 R9 2.27545 0.02271 0.00000 0.01229 0.01229 2.28774 R10 2.57317 0.01268 0.00000 0.00066 0.00015 2.57331 R11 2.06625 -0.00314 0.00000 0.00485 0.00523 2.07148 R12 3.80081 0.09184 0.00000 0.12527 0.12476 3.92558 R13 3.82982 0.02762 0.00000 0.09688 0.09663 3.92645 R14 2.71365 0.00392 0.00000 0.00240 0.00126 2.71491 R15 2.08025 0.00052 0.00000 0.00069 0.00069 2.08094 R16 2.07803 0.00029 0.00000 -0.00025 -0.00025 2.07778 R17 3.65780 0.01073 0.00000 0.12676 0.12717 3.78497 R18 2.84750 0.00603 0.00000 -0.00738 -0.00738 2.84012 R19 2.64188 0.00421 0.00000 -0.00285 -0.00286 2.63902 R20 2.30576 0.00155 0.00000 -0.00102 -0.00102 2.30474 R21 2.57930 0.00916 0.00000 -0.00483 -0.00483 2.57447 R22 2.06443 -0.00322 0.00000 0.00302 0.00331 2.06774 R23 2.80757 0.00469 0.00000 0.00406 0.00407 2.81164 R24 2.05909 -0.00044 0.00000 -0.00182 -0.00182 2.05726 R25 2.67094 0.00208 0.00000 0.00837 0.00837 2.67931 R26 2.30264 0.00131 0.00000 -0.00172 -0.00172 2.30092 A1 2.09175 -0.00095 0.00000 -0.01157 -0.01042 2.08133 A2 2.04324 0.00095 0.00000 0.00880 0.00819 2.05143 A3 2.14509 -0.00002 0.00000 0.00299 0.00244 2.14753 A4 2.02791 0.00185 0.00000 0.00445 0.00307 2.03099 A5 2.05308 0.01119 0.00000 0.04722 0.04131 2.09440 A6 1.40613 0.01893 0.00000 0.08232 0.08242 1.48855 A7 2.10044 0.00111 0.00000 0.02329 0.01673 2.11717 A8 1.73226 -0.00557 0.00000 -0.01932 -0.01948 1.71278 A9 1.16663 0.01611 0.00000 0.09179 0.09120 1.25782 A10 2.04158 -0.00399 0.00000 -0.00303 -0.00415 2.03743 A11 2.04021 -0.00258 0.00000 0.04042 0.03448 2.07469 A12 1.74880 -0.01135 0.00000 -0.02937 -0.02955 1.71925 A13 2.08786 0.01850 0.00000 0.03944 0.03333 2.12119 A14 1.31467 0.02856 0.00000 0.10295 0.10319 1.41786 A15 1.22784 0.00763 0.00000 0.06891 0.06962 1.29746 A16 2.06297 0.00288 0.00000 0.00537 0.00606 2.06903 A17 2.06339 0.00001 0.00000 -0.00358 -0.00374 2.05965 A18 1.50788 0.02379 0.00000 0.02899 0.02979 1.53767 A19 2.02163 0.01421 0.00000 0.03012 0.02942 2.05105 A20 2.14331 -0.00453 0.00000 -0.00169 -0.00222 2.14109 A21 1.74015 -0.00058 0.00000 -0.00565 -0.00625 1.73390 A22 1.64062 -0.00100 0.00000 -0.04855 -0.04816 1.59246 A23 1.61147 -0.01243 0.00000 -0.02232 -0.02268 1.58879 A24 2.14391 -0.00151 0.00000 -0.00568 -0.00626 2.13764 A25 2.08808 0.00119 0.00000 0.00221 0.00233 2.09042 A26 2.04918 0.00024 0.00000 0.00177 0.00185 2.05103 A27 2.10592 -0.00086 0.00000 -0.00114 -0.00171 2.10420 A28 2.12577 0.00016 0.00000 -0.00081 -0.00059 2.12518 A29 2.05023 0.00064 0.00000 0.00112 0.00132 2.05155 A30 1.90041 0.00372 0.00000 -0.00172 -0.00173 1.89869 A31 2.33526 -0.00250 0.00000 0.00033 0.00032 2.33558 A32 2.04740 -0.00114 0.00000 0.00129 0.00128 2.04868 A33 1.78683 0.00812 0.00000 -0.01974 -0.02015 1.76668 A34 1.74822 0.02879 0.00000 0.01656 0.01755 1.76578 A35 1.86164 -0.00619 0.00000 0.00792 0.00793 1.86957 A36 2.10309 0.00123 0.00000 0.01861 0.01889 2.12198 A37 2.31490 0.00426 0.00000 -0.02621 -0.02649 2.28841 A38 1.88951 0.00301 0.00000 -0.00430 -0.00431 1.88520 A39 2.26030 -0.00087 0.00000 0.00407 0.00405 2.26435 A40 2.13281 -0.00203 0.00000 -0.00005 -0.00006 2.13275 A41 1.89423 -0.00058 0.00000 -0.00237 -0.00237 1.89186 A42 2.36037 0.00076 0.00000 0.00652 0.00651 2.36688 A43 2.02843 -0.00025 0.00000 -0.00403 -0.00404 2.02439 A44 1.87458 -0.00048 0.00000 0.00005 0.00004 1.87462 A45 1.68446 0.02912 0.00000 -0.02381 -0.02460 1.65986 D1 -0.43991 -0.00728 0.00000 -0.03186 -0.03260 -0.47251 D2 2.23490 0.02320 0.00000 0.13451 0.13584 2.37074 D3 1.23094 -0.00470 0.00000 -0.01471 -0.01476 1.21618 D4 2.78385 -0.00696 0.00000 -0.03480 -0.03552 2.74832 D5 -0.82453 0.02353 0.00000 0.13158 0.13291 -0.69162 D6 -1.82849 -0.00437 0.00000 -0.01764 -0.01769 -1.84618 D7 0.17678 0.00635 0.00000 0.03095 0.03144 0.20822 D8 -3.02024 0.00497 0.00000 0.01293 0.01303 -3.00721 D9 -3.05197 0.00604 0.00000 0.03429 0.03477 -3.01720 D10 0.03420 0.00467 0.00000 0.01627 0.01636 0.05055 D11 0.38632 -0.00362 0.00000 -0.00583 -0.00571 0.38061 D12 3.03318 0.02579 0.00000 0.16025 0.16043 -3.08957 D13 1.75855 0.02271 0.00000 0.09556 0.09555 1.85411 D14 -2.27504 -0.03785 0.00000 -0.18358 -0.18341 -2.45846 D15 0.37182 -0.00844 0.00000 -0.01750 -0.01727 0.35455 D16 -0.90281 -0.01152 0.00000 -0.08219 -0.08215 -0.98496 D17 -1.07932 -0.02237 0.00000 -0.08931 -0.08910 -1.16842 D18 1.56754 0.00704 0.00000 0.07677 0.07704 1.64458 D19 0.29292 0.00396 0.00000 0.01208 0.01216 0.30508 D20 -0.08513 0.01356 0.00000 0.04755 0.04768 -0.03745 D21 2.88552 0.00285 0.00000 0.04803 0.04813 2.93366 D22 -1.81444 0.00148 0.00000 0.03840 0.03847 -1.77596 D23 -2.01084 0.00217 0.00000 0.08620 0.08614 -1.92470 D24 -2.71794 -0.01024 0.00000 -0.12309 -0.12314 -2.84109 D25 0.25272 -0.02095 0.00000 -0.12260 -0.12269 0.13002 D26 1.83594 -0.02232 0.00000 -0.13223 -0.13235 1.70359 D27 1.63953 -0.02163 0.00000 -0.08444 -0.08469 1.55485 D28 -1.72809 0.01161 0.00000 0.02990 0.02980 -1.69829 D29 1.24257 0.00090 0.00000 0.03038 0.03025 1.27282 D30 2.82579 -0.00047 0.00000 0.02075 0.02059 2.84638 D31 2.62939 0.00022 0.00000 0.06854 0.06826 2.69764 D32 -0.19476 -0.01438 0.00000 -0.05030 -0.05075 -0.24551 D33 3.01687 -0.01298 0.00000 -0.02095 -0.02120 2.99567 D34 3.12610 -0.00367 0.00000 -0.05066 -0.05112 3.07498 D35 0.05455 -0.00227 0.00000 -0.02131 -0.02157 0.03298 D36 1.39534 0.01316 0.00000 -0.01907 -0.01871 1.37663 D37 -1.67622 0.01456 0.00000 0.01028 0.01084 -1.66537 D38 1.93830 0.00335 0.00000 -0.04450 -0.04513 1.89317 D39 -1.13326 0.00475 0.00000 -0.01515 -0.01557 -1.14883 D40 -0.72704 -0.00100 0.00000 -0.05979 -0.05932 -0.78635 D41 1.18814 0.00319 0.00000 -0.05180 -0.05139 1.13675 D42 -2.78665 -0.00773 0.00000 -0.06978 -0.07015 -2.85680 D43 -0.87147 -0.00353 0.00000 -0.06178 -0.06223 -0.93369 D44 1.33495 -0.00008 0.00000 -0.06191 -0.06195 1.27300 D45 -3.03305 0.00411 0.00000 -0.05392 -0.05402 -3.08708 D46 0.15693 0.00382 0.00000 0.00993 0.00974 0.16667 D47 -2.93157 0.00515 0.00000 0.02725 0.02745 -2.90413 D48 -3.05323 0.00249 0.00000 -0.01877 -0.01915 -3.07239 D49 0.14145 0.00382 0.00000 -0.00146 -0.00145 0.14000 D50 0.76312 0.01268 0.00000 0.08558 0.08587 0.84899 D51 1.73930 0.02727 0.00000 0.00782 0.00852 1.74782 D52 -0.08863 -0.00513 0.00000 -0.00537 -0.00545 -0.09408 D53 3.13250 0.00258 0.00000 -0.00746 -0.00779 3.12471 D54 -1.38470 0.02078 0.00000 0.01562 0.01625 -1.36845 D55 3.07055 -0.01163 0.00000 0.00243 0.00228 3.07284 D56 0.00850 -0.00392 0.00000 0.00034 -0.00005 0.00844 D57 0.05482 0.00356 0.00000 0.00506 0.00511 0.05993 D58 -3.10107 0.00881 0.00000 -0.00128 -0.00118 -3.10224 D59 -1.77226 -0.01290 0.00000 0.01610 0.01614 -1.75612 D60 1.33320 -0.00910 0.00000 0.00704 0.00700 1.34020 D61 0.08336 0.00466 0.00000 0.00301 0.00305 0.08642 D62 -3.09436 0.00846 0.00000 -0.00605 -0.00608 -3.10044 D63 3.13176 -0.00468 0.00000 0.00874 0.00892 3.14069 D64 -0.04596 -0.00088 0.00000 -0.00032 -0.00021 -0.04617 D65 -1.28036 0.00340 0.00000 0.05461 0.05384 -1.22652 D66 1.96488 0.01406 0.00000 0.04913 0.04818 2.01306 D67 -0.05306 -0.00300 0.00000 0.00044 0.00044 -0.05262 D68 3.10938 0.00116 0.00000 -0.00782 -0.00786 3.10152 D69 3.12148 -0.00648 0.00000 0.00859 0.00863 3.13010 D70 0.00073 -0.00232 0.00000 0.00033 0.00033 0.00106 D71 -0.00421 -0.00047 0.00000 -0.00345 -0.00348 -0.00769 D72 3.12102 -0.00372 0.00000 0.00317 0.00312 3.12414 Item Value Threshold Converged? Maximum Force 0.091836 0.000450 NO RMS Force 0.013514 0.000300 NO Maximum Displacement 0.218058 0.001800 NO RMS Displacement 0.059413 0.001200 NO Predicted change in Energy=-5.732655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443484 -1.302383 2.186034 2 6 0 0.801148 -0.616055 2.577151 3 6 0 0.842489 0.859427 2.355061 4 6 0 -0.466748 1.557480 2.251892 5 6 0 -1.606775 0.815823 2.319834 6 6 0 -1.605120 -0.615016 2.190532 7 1 0 1.782639 1.413547 2.589303 8 1 0 1.520634 -1.116902 3.256312 9 1 0 0.331459 -0.608394 3.685607 10 1 0 -0.385438 -2.379504 1.976631 11 1 0 -0.470352 2.653025 2.289078 12 1 0 -2.583798 1.319629 2.384789 13 1 0 -2.572378 -1.112012 2.028256 14 1 0 0.732870 1.216955 3.506478 15 6 0 1.225900 2.026730 0.082996 16 6 0 -0.208382 1.590883 0.190967 17 6 0 -0.246409 0.260820 -0.101413 18 6 0 1.153160 -0.210949 -0.281282 19 8 0 2.020739 0.903204 -0.153986 20 1 0 -1.011221 2.306667 0.391924 21 1 0 -1.098659 -0.413484 -0.165890 22 8 0 1.688132 -1.280155 -0.511803 23 8 0 1.790994 3.103127 0.180476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474153 0.000000 3 C 2.521055 1.492676 0.000000 4 C 2.860716 2.537245 1.487288 0.000000 5 C 2.420319 2.813286 2.449906 1.361739 0.000000 6 C 1.349774 2.437129 2.862139 2.453445 1.436670 7 H 3.534760 2.254498 1.116154 2.279102 3.452248 8 H 2.244473 1.108949 2.275524 3.480067 3.793824 9 H 1.825069 1.203886 2.045972 2.717294 2.765950 10 H 1.098821 2.208701 3.484492 3.947432 3.437959 11 H 3.956841 3.519458 2.223713 1.096182 2.160489 12 H 3.390485 3.904066 3.457183 2.134510 1.101187 13 H 2.143205 3.453685 3.956602 3.407328 2.175766 14 H 3.078059 2.056268 1.210621 1.768906 2.653860 15 C 4.276985 3.658625 2.582998 2.790943 3.807070 16 C 3.522294 3.403469 2.514490 2.077325 2.662385 17 C 2.777562 3.006824 2.752870 2.695908 2.832147 18 C 3.134987 2.908378 2.862259 3.488326 3.929034 19 O 4.051259 3.354796 2.772274 3.521919 4.391614 20 H 4.070184 4.074581 3.063438 2.077790 2.508812 21 H 2.598257 3.342840 3.426887 3.182716 2.819255 22 O 3.438401 3.281677 3.675844 4.509289 4.823660 23 O 5.331386 4.533891 3.265375 3.431791 4.620979 6 7 8 9 10 6 C 0.000000 7 H 3.968752 0.000000 8 H 3.340376 2.629966 0.000000 9 H 2.446554 2.719568 1.362722 0.000000 10 H 2.155642 4.411707 2.620087 2.563469 0.000000 11 H 3.460852 2.588901 4.371718 3.637313 5.042933 12 H 2.176786 4.372232 4.852071 3.729359 4.322379 13 H 1.099513 5.065511 4.273277 3.381230 2.528222 14 H 3.248696 1.407789 2.475893 1.877530 4.065164 15 C 4.408538 2.639608 4.476520 4.552221 5.059364 16 C 3.288636 3.122120 4.440489 4.164224 4.357054 17 C 2.804674 3.561709 4.036691 3.928229 3.362871 18 C 3.725754 3.357900 3.670199 4.070549 3.488278 19 O 4.576965 2.800496 3.995130 4.458819 4.594059 20 H 3.481945 3.664941 5.131845 4.598774 4.986291 21 H 2.418645 4.385318 4.366573 4.113059 2.994046 22 O 4.311674 4.108750 3.775367 4.462071 3.420608 23 O 5.422039 2.942312 5.229007 5.309574 6.166220 11 12 13 14 15 11 H 0.000000 12 H 2.500752 0.000000 13 H 4.319959 2.457667 0.000000 14 H 2.234301 3.502715 4.305102 0.000000 15 C 2.852423 4.506888 5.297420 3.552329 0.000000 16 C 2.366188 3.244848 4.033578 3.466755 1.502925 17 C 3.389284 3.572907 3.439518 3.858763 2.306543 18 C 4.176708 4.838952 4.474988 4.069727 2.268303 19 O 3.903328 5.274519 5.469918 3.893076 1.396510 20 H 2.002922 2.723739 4.099044 3.732261 2.275634 21 H 3.978079 3.422759 2.733874 4.415780 3.379373 22 O 5.289035 5.779144 4.963075 4.826454 3.391598 23 O 3.124497 5.213317 6.341980 3.967311 1.219617 16 17 18 19 20 16 C 0.000000 17 C 1.362351 0.000000 18 C 2.307253 1.487856 0.000000 19 O 2.358151 2.356986 1.417827 0.000000 20 H 1.094203 2.239154 3.387646 3.385337 0.000000 21 H 2.222032 1.088656 2.263852 3.385919 2.778133 22 O 3.511910 2.507085 1.217594 2.237346 4.579140 23 O 2.506890 3.508445 3.406341 2.237032 2.920868 21 22 23 21 H 0.000000 22 O 2.938873 0.000000 23 O 4.564714 4.438806 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086687 0.979190 0.210466 2 6 0 1.236992 0.629236 1.363149 3 6 0 0.379173 -0.582777 1.210654 4 6 0 0.799726 -1.575577 0.186199 5 6 0 1.898552 -1.303825 -0.570810 6 6 0 2.488169 0.004807 -0.632908 7 1 0 -0.317820 -0.857298 2.038083 8 1 0 1.451593 1.061349 2.361643 9 1 0 2.220764 0.088108 1.797561 10 1 0 2.424936 2.021274 0.126469 11 1 0 0.310930 -2.556743 0.189037 12 1 0 2.309517 -2.079070 -1.236179 13 1 0 3.220344 0.195277 -1.430762 14 1 0 1.002034 -1.334250 1.926849 15 6 0 -1.832983 -0.700432 -0.117655 16 6 0 -0.669880 -0.805305 -1.063688 17 6 0 -0.205286 0.458706 -1.269672 18 6 0 -0.965820 1.378879 -0.381650 19 8 0 -1.947810 0.624409 0.308788 20 1 0 -0.381255 -1.760184 -1.513335 21 1 0 0.600095 0.807844 -1.913594 22 8 0 -0.940715 2.571627 -0.138221 23 8 0 -2.628114 -1.506501 0.335649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2803072 0.8648075 0.6736116 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 471.5408349831 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.002108 -0.008284 -0.019350 Ang= 2.42 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) = 0.114540422427 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0024 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 0.011169446 -0.012275965 -0.028408893 2 6 -0.052826909 0.008618017 0.064700129 3 6 -0.003525094 0.019756603 0.104269222 4 6 -0.004548558 -0.019748038 0.012395190 5 6 -0.010760966 0.008387260 0.005826189 6 6 -0.005310934 0.000882701 -0.004707037 7 1 0.017897980 0.000980578 -0.051048158 8 1 0.041051553 -0.015496959 -0.040999883 9 1 -0.004817697 0.007333994 0.010863745 10 1 -0.000934515 -0.000872000 0.000853879 11 1 0.001332457 0.004991659 0.006601660 12 1 -0.000425406 -0.000614476 0.001321947 13 1 -0.000233967 -0.000534719 0.000665564 14 1 0.006011136 -0.005908857 0.013181701 15 6 -0.000560744 0.003581343 0.003686092 16 6 0.001899538 0.000775008 -0.049547220 17 6 0.001418677 -0.001025007 -0.013008224 18 6 0.001781089 -0.000339963 -0.005205548 19 8 0.002995774 -0.002966224 -0.006702883 20 1 -0.002607469 0.003321787 -0.019805557 21 1 -0.000116564 -0.000007728 -0.002910695 22 8 0.000482048 -0.000990302 -0.001108523 23 8 0.000629124 0.002151285 -0.000912697 ------------------------------------------------------------------- Cartesian Forces: Max 0.104269222 RMS 0.021014554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070157401 RMS 0.010375332 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 --- -0.03313 0.00243 0.00371 0.00748 0.00857 Eigenvalues --- 0.00887 0.01188 0.01558 0.01621 0.01699 Eigenvalues --- 0.01909 0.02078 0.02333 0.02412 0.02764 Eigenvalues --- 0.03426 0.03688 0.04186 0.04529 0.05161 Eigenvalues --- 0.05582 0.06086 0.07363 0.08110 0.09296 Eigenvalues --- 0.10137 0.11043 0.11371 0.11824 0.12080 Eigenvalues --- 0.12918 0.13858 0.16174 0.17815 0.18384 Eigenvalues --- 0.18924 0.22239 0.24092 0.25774 0.30624 Eigenvalues --- 0.30775 0.32158 0.33129 0.34044 0.35141 Eigenvalues --- 0.35198 0.36317 0.36900 0.37240 0.38017 Eigenvalues --- 0.38307 0.41859 0.46411 0.48146 0.50966 Eigenvalues --- 0.57238 0.66083 0.72942 0.76455 0.88334 Eigenvalues --- 1.18793 1.20055 1.70367 Eigenvectors required to have negative eigenvalues: D41 D40 R12 D50 D66 1 0.28247 0.27529 0.25825 -0.25045 -0.23375 D45 D44 A45 D43 A19 1 0.23350 0.22631 0.21935 0.20994 -0.20389 RFO step: Lambda0=1.165784073D-02 Lambda=-8.02274936D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.09847927 RMS(Int)= 0.00472004 Iteration 2 RMS(Cart)= 0.00833809 RMS(Int)= 0.00158517 Iteration 3 RMS(Cart)= 0.00003578 RMS(Int)= 0.00158507 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00158507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78575 0.00837 0.00000 -0.00332 -0.00237 2.78338 R2 2.55070 0.00710 0.00000 0.00550 0.00471 2.55542 R3 2.07647 0.00064 0.00000 0.00054 0.00054 2.07701 R4 2.82075 0.00792 0.00000 -0.00107 0.00006 2.82080 R5 2.09561 0.00852 0.00000 0.01022 0.01022 2.10583 R6 2.27502 0.01193 0.00000 0.00527 0.00527 2.28029 R7 2.81057 0.00901 0.00000 0.01677 0.01734 2.82790 R8 2.10923 0.00485 0.00000 -0.00190 -0.00190 2.10733 R9 2.28774 0.01025 0.00000 -0.01394 -0.01394 2.27380 R10 2.57331 0.00848 0.00000 0.01089 0.01035 2.58366 R11 2.07148 -0.00325 0.00000 0.00416 0.00580 2.07728 R12 3.92558 0.07016 0.00000 0.05888 0.05780 3.98338 R13 3.92645 0.02246 0.00000 0.07948 0.07847 4.00492 R14 2.71491 0.00462 0.00000 -0.00774 -0.00921 2.70570 R15 2.08094 0.00017 0.00000 0.00146 0.00146 2.08240 R16 2.07778 0.00035 0.00000 0.00031 0.00031 2.07809 R17 3.78497 0.00954 0.00000 0.14639 0.14673 3.93170 R18 2.84012 0.00434 0.00000 -0.00424 -0.00426 2.83586 R19 2.63902 0.00523 0.00000 -0.00610 -0.00614 2.63289 R20 2.30474 0.00212 0.00000 -0.00113 -0.00113 2.30361 R21 2.57447 0.00709 0.00000 0.00889 0.00884 2.58331 R22 2.06774 -0.00294 0.00000 0.00044 0.00218 2.06992 R23 2.81164 0.00314 0.00000 -0.00005 0.00000 2.81164 R24 2.05726 0.00027 0.00000 -0.00153 -0.00153 2.05573 R25 2.67931 -0.00028 0.00000 0.00688 0.00692 2.68623 R26 2.30092 0.00129 0.00000 -0.00125 -0.00125 2.29967 A1 2.08133 -0.00049 0.00000 -0.00831 -0.00727 2.07406 A2 2.05143 0.00053 0.00000 0.00840 0.00781 2.05924 A3 2.14753 -0.00004 0.00000 -0.00060 -0.00107 2.14646 A4 2.03099 0.00106 0.00000 -0.00593 -0.00737 2.02362 A5 2.09440 0.00674 0.00000 0.04434 0.03917 2.13356 A6 1.48855 0.01185 0.00000 0.05327 0.05344 1.54200 A7 2.11717 -0.00002 0.00000 0.00692 0.00099 2.11816 A8 1.71278 -0.00086 0.00000 0.02385 0.02422 1.73700 A9 1.25782 0.01439 0.00000 0.07438 0.07333 1.33115 A10 2.03743 -0.00380 0.00000 0.00986 0.00742 2.04485 A11 2.07469 -0.00051 0.00000 0.04188 0.03613 2.11082 A12 1.71925 -0.00542 0.00000 0.00844 0.00753 1.72678 A13 2.12119 0.01118 0.00000 0.00314 -0.00387 2.11732 A14 1.41786 0.01959 0.00000 0.08103 0.08133 1.49919 A15 1.29746 0.00697 0.00000 0.06426 0.06514 1.36260 A16 2.06903 0.00261 0.00000 -0.02391 -0.02346 2.04557 A17 2.05965 0.00002 0.00000 0.01348 0.01251 2.07216 A18 1.53767 0.01658 0.00000 0.06970 0.07262 1.61029 A19 2.05105 0.00924 0.00000 0.08536 0.08099 2.13203 A20 2.14109 -0.00363 0.00000 0.00496 0.00487 2.14596 A21 1.73390 -0.00113 0.00000 -0.00218 -0.00169 1.73221 A22 1.59246 -0.00075 0.00000 -0.07705 -0.07409 1.51837 A23 1.58879 -0.00893 0.00000 -0.03254 -0.03525 1.55354 A24 2.13764 -0.00184 0.00000 0.00331 0.00190 2.13955 A25 2.09042 0.00149 0.00000 -0.00890 -0.00889 2.08153 A26 2.05103 0.00020 0.00000 0.00108 0.00125 2.05227 A27 2.10420 -0.00040 0.00000 -0.00161 -0.00307 2.10114 A28 2.12518 0.00010 0.00000 -0.00093 -0.00024 2.12494 A29 2.05155 0.00016 0.00000 0.00129 0.00187 2.05342 A30 1.89869 0.00242 0.00000 0.00230 0.00224 1.90093 A31 2.33558 -0.00154 0.00000 -0.00554 -0.00558 2.33000 A32 2.04868 -0.00077 0.00000 0.00291 0.00290 2.05158 A33 1.76668 0.00510 0.00000 -0.03327 -0.03488 1.73180 A34 1.76578 0.02157 0.00000 0.03337 0.03661 1.80239 A35 1.86957 -0.00511 0.00000 0.00037 0.00043 1.86999 A36 2.12198 0.00043 0.00000 0.02866 0.02872 2.15070 A37 2.28841 0.00425 0.00000 -0.03086 -0.03119 2.25722 A38 1.88520 0.00287 0.00000 -0.00368 -0.00380 1.88141 A39 2.26435 -0.00093 0.00000 0.00441 0.00447 2.26882 A40 2.13275 -0.00181 0.00000 -0.00107 -0.00106 2.13169 A41 1.89186 -0.00026 0.00000 -0.00040 -0.00036 1.89150 A42 2.36688 0.00010 0.00000 0.00509 0.00506 2.37194 A43 2.02439 0.00013 0.00000 -0.00461 -0.00464 2.01974 A44 1.87462 -0.00023 0.00000 -0.00005 -0.00011 1.87451 A45 1.65986 0.02150 0.00000 -0.07753 -0.07960 1.58026 D1 -0.47251 -0.00660 0.00000 -0.05102 -0.05159 -0.52410 D2 2.37074 0.02114 0.00000 0.11171 0.11405 2.48479 D3 1.21618 -0.00178 0.00000 0.00181 0.00139 1.21756 D4 2.74832 -0.00658 0.00000 -0.04402 -0.04465 2.70367 D5 -0.69162 0.02116 0.00000 0.11871 0.12100 -0.57062 D6 -1.84618 -0.00176 0.00000 0.00881 0.00833 -1.83785 D7 0.20822 0.00618 0.00000 0.04551 0.04602 0.25423 D8 -3.00721 0.00392 0.00000 0.02504 0.02548 -2.98173 D9 -3.01720 0.00619 0.00000 0.03850 0.03911 -2.97809 D10 0.05055 0.00392 0.00000 0.01803 0.01857 0.06913 D11 0.38061 -0.00244 0.00000 -0.01242 -0.01306 0.36755 D12 -3.08957 0.02161 0.00000 0.16269 0.16456 -2.92501 D13 1.85411 0.01654 0.00000 0.08382 0.08352 1.93763 D14 -2.45846 -0.03181 0.00000 -0.18425 -0.18416 -2.64262 D15 0.35455 -0.00776 0.00000 -0.00914 -0.00654 0.34801 D16 -0.98496 -0.01283 0.00000 -0.08801 -0.08758 -1.07254 D17 -1.16842 -0.01547 0.00000 -0.08326 -0.08399 -1.25241 D18 1.64458 0.00858 0.00000 0.09186 0.09363 1.73822 D19 0.30508 0.00351 0.00000 0.01298 0.01259 0.31767 D20 -0.03745 0.01061 0.00000 0.08404 0.08365 0.04620 D21 2.93366 0.00400 0.00000 0.05008 0.04963 2.98329 D22 -1.77596 0.00269 0.00000 0.04985 0.04884 -1.72713 D23 -1.92470 0.00285 0.00000 0.14202 0.14377 -1.78093 D24 -2.84109 -0.01167 0.00000 -0.10391 -0.10275 -2.94383 D25 0.13002 -0.01828 0.00000 -0.13786 -0.13676 -0.00674 D26 1.70359 -0.01958 0.00000 -0.13810 -0.13756 1.56603 D27 1.55485 -0.01943 0.00000 -0.04593 -0.04262 1.51222 D28 -1.69829 0.00665 0.00000 0.03577 0.03500 -1.66330 D29 1.27282 0.00005 0.00000 0.00182 0.00098 1.27380 D30 2.84638 -0.00126 0.00000 0.00158 0.00018 2.84656 D31 2.69764 -0.00110 0.00000 0.09375 0.09512 2.79276 D32 -0.24551 -0.01085 0.00000 -0.09858 -0.09851 -0.34402 D33 2.99567 -0.00912 0.00000 -0.04389 -0.04411 2.95156 D34 3.07498 -0.00434 0.00000 -0.06364 -0.06356 3.01143 D35 0.03298 -0.00260 0.00000 -0.00895 -0.00915 0.02383 D36 1.37663 0.00816 0.00000 -0.02392 -0.02083 1.35580 D37 -1.66537 0.00990 0.00000 0.03078 0.03358 -1.63180 D38 1.89317 0.00070 0.00000 -0.05603 -0.05713 1.83605 D39 -1.14883 0.00243 0.00000 -0.00134 -0.00272 -1.15155 D40 -0.78635 -0.00022 0.00000 -0.13483 -0.13309 -0.91945 D41 1.13675 0.00195 0.00000 -0.13439 -0.13305 1.00370 D42 -2.85680 -0.00562 0.00000 -0.12227 -0.12268 -2.97948 D43 -0.93369 -0.00345 0.00000 -0.12182 -0.12264 -1.05633 D44 1.27300 0.00010 0.00000 -0.12025 -0.12055 1.15245 D45 -3.08708 0.00227 0.00000 -0.11980 -0.12051 3.07560 D46 0.16667 0.00204 0.00000 0.03420 0.03468 0.20135 D47 -2.90413 0.00422 0.00000 0.05391 0.05446 -2.84966 D48 -3.07239 0.00042 0.00000 -0.01987 -0.01942 -3.09180 D49 0.14000 0.00259 0.00000 -0.00016 0.00037 0.14038 D50 0.84899 0.01003 0.00000 0.14306 0.14119 0.99018 D51 1.74782 0.02097 0.00000 0.00940 0.01193 1.75975 D52 -0.09408 -0.00289 0.00000 -0.01448 -0.01479 -0.10887 D53 3.12471 0.00205 0.00000 0.00909 0.00892 3.13363 D54 -1.36845 0.01542 0.00000 0.02645 0.02847 -1.33997 D55 3.07284 -0.00844 0.00000 0.00256 0.00175 3.07459 D56 0.00844 -0.00350 0.00000 0.02614 0.02546 0.03391 D57 0.05993 0.00217 0.00000 0.00975 0.01009 0.07002 D58 -3.10224 0.00666 0.00000 -0.00424 -0.00358 -3.10582 D59 -1.75612 -0.00954 0.00000 0.03615 0.03685 -1.71927 D60 1.34020 -0.00646 0.00000 0.02756 0.02783 1.36803 D61 0.08642 0.00260 0.00000 0.01263 0.01273 0.09915 D62 -3.10044 0.00568 0.00000 0.00405 0.00372 -3.09673 D63 3.14069 -0.00330 0.00000 -0.01015 -0.00910 3.13158 D64 -0.04617 -0.00022 0.00000 -0.01873 -0.01812 -0.06429 D65 -1.22652 0.00343 0.00000 0.08346 0.08026 -1.14626 D66 2.01306 0.01023 0.00000 0.11076 0.10704 2.12010 D67 -0.05262 -0.00162 0.00000 -0.00710 -0.00700 -0.05962 D68 3.10152 0.00113 0.00000 -0.01591 -0.01612 3.08540 D69 3.13010 -0.00444 0.00000 0.00051 0.00097 3.13108 D70 0.00106 -0.00168 0.00000 -0.00829 -0.00814 -0.00708 D71 -0.00769 -0.00039 0.00000 -0.00188 -0.00212 -0.00981 D72 3.12414 -0.00253 0.00000 0.00505 0.00499 3.12913 Item Value Threshold Converged? Maximum Force 0.070157 0.000450 NO RMS Force 0.010375 0.000300 NO Maximum Displacement 0.379103 0.001800 NO RMS Displacement 0.099608 0.001200 NO Predicted change in Energy=-4.415006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530087 -1.300594 2.228639 2 6 0 0.731340 -0.676536 2.663134 3 6 0 0.847953 0.792895 2.427881 4 6 0 -0.424864 1.559102 2.248270 5 6 0 -1.595574 0.863300 2.368989 6 6 0 -1.662346 -0.561403 2.243277 7 1 0 1.828541 1.313939 2.530448 8 1 0 1.499096 -1.232858 3.248662 9 1 0 0.297105 -0.664630 3.788907 10 1 0 -0.518416 -2.372513 1.985974 11 1 0 -0.381636 2.657249 2.224698 12 1 0 -2.547372 1.415884 2.424198 13 1 0 -2.650460 -1.012976 2.072988 14 1 0 0.811665 1.168578 3.570398 15 6 0 1.155235 2.092083 0.028197 16 6 0 -0.236156 1.543011 0.148882 17 6 0 -0.170901 0.210670 -0.150085 18 6 0 1.262621 -0.145761 -0.328102 19 8 0 2.037906 1.039050 -0.202445 20 1 0 -1.114199 2.169537 0.339429 21 1 0 -0.963817 -0.531462 -0.212785 22 8 0 1.888744 -1.165816 -0.548063 23 8 0 1.627018 3.211713 0.127457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472899 0.000000 3 C 2.514237 1.492706 0.000000 4 C 2.861699 2.550882 1.496461 0.000000 5 C 2.416071 2.805734 2.445250 1.367215 0.000000 6 C 1.352268 2.432954 2.858286 2.455184 1.431795 7 H 3.534119 2.276719 1.115150 2.284198 3.457414 8 H 2.272140 1.114356 2.280646 3.535173 3.839881 9 H 1.877002 1.206676 2.068866 2.799962 2.816553 10 H 1.099105 2.212865 3.475925 3.941465 3.431829 11 H 3.960628 3.541901 2.242541 1.099250 2.170880 12 H 3.389238 3.896827 3.452009 2.134597 1.101961 13 H 2.145445 3.449353 3.952975 3.405817 2.172743 14 H 3.114069 2.057675 1.203246 1.851900 2.707652 15 C 4.380927 3.845495 2.746051 2.776601 3.815255 16 C 3.535234 3.490544 2.632832 2.107914 2.690521 17 C 2.840996 3.084699 2.832482 2.763127 2.966707 18 C 3.329319 3.084068 2.940827 3.520208 4.057312 19 O 4.240129 3.586348 2.897446 3.513075 4.454811 20 H 3.994010 4.111661 3.179122 2.119314 2.461117 21 H 2.596197 3.341484 3.465480 3.273794 3.001672 22 O 3.684967 3.448299 3.711608 4.538441 4.976643 23 O 5.424849 4.727618 3.427765 3.382187 4.574343 6 7 8 9 10 6 C 0.000000 7 H 3.973118 0.000000 8 H 3.384726 2.666560 0.000000 9 H 2.497814 2.800670 1.435106 0.000000 10 H 2.157522 4.403929 2.638854 2.613907 0.000000 11 H 3.464142 2.604390 4.440562 3.733942 5.037281 12 H 2.173860 4.378390 4.906066 3.779156 4.319798 13 H 1.099676 5.068062 4.318492 3.428391 2.530123 14 H 3.297698 1.461733 2.518526 1.916552 4.101078 15 C 4.459409 2.705570 4.641646 4.741181 5.154282 16 C 3.293792 3.160269 4.508347 4.290435 4.334271 17 C 2.923813 3.521395 4.052672 4.062122 3.369918 18 C 3.916654 3.259187 3.745790 4.260424 3.672256 19 O 4.715386 2.754651 4.166777 4.675875 4.791943 20 H 3.373890 3.767271 5.183556 4.682221 4.867883 21 H 2.553641 4.327597 4.305754 4.197762 2.902136 22 O 4.557097 3.953485 3.817256 4.646915 3.697550 23 O 5.434428 3.068635 5.432541 5.495537 6.264228 11 12 13 14 15 11 H 0.000000 12 H 2.504237 0.000000 13 H 4.317538 2.456285 0.000000 14 H 2.334741 3.557818 4.357491 0.000000 15 C 2.739709 4.461768 5.320328 3.676696 0.000000 16 C 2.360446 3.245758 4.008007 3.597902 1.500671 17 C 3.416101 3.705008 3.547897 3.965478 2.308709 18 C 4.132461 4.952771 4.672205 4.138738 2.268574 19 O 3.789957 5.297738 5.600820 3.969230 1.393263 20 H 2.080566 2.639743 3.936206 3.892305 2.291986 21 H 4.055630 3.640533 2.881212 4.511646 3.381042 22 O 5.240101 5.931158 5.243820 4.855020 3.388808 23 O 2.956441 5.091715 6.319012 4.085712 1.219017 16 17 18 19 20 16 C 0.000000 17 C 1.367030 0.000000 18 C 2.307769 1.487858 0.000000 19 O 2.355581 2.359615 1.421490 0.000000 20 H 1.095356 2.228586 3.384595 3.392255 0.000000 21 H 2.227944 1.087845 2.262541 3.387765 2.760969 22 O 3.512645 2.509032 1.216933 2.236769 4.574920 23 O 2.501288 3.509387 3.407778 2.235649 2.940295 21 22 23 21 H 0.000000 22 O 2.941415 0.000000 23 O 4.565035 4.437070 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164814 1.010997 0.062914 2 6 0 1.406683 0.748556 1.298144 3 6 0 0.520469 -0.452435 1.277773 4 6 0 0.827503 -1.510888 0.265447 5 6 0 1.927899 -1.320847 -0.523407 6 6 0 2.526644 -0.034413 -0.714793 7 1 0 -0.239592 -0.617766 2.076856 8 1 0 1.577417 1.327498 2.234874 9 1 0 2.403731 0.253055 1.763378 10 1 0 2.480547 2.044279 -0.138758 11 1 0 0.291815 -2.469005 0.323754 12 1 0 2.291204 -2.151162 -1.150227 13 1 0 3.215499 0.086767 -1.563369 14 1 0 1.124185 -1.143453 2.056119 15 6 0 -1.826793 -0.786353 -0.107744 16 6 0 -0.658969 -0.801571 -1.050066 17 6 0 -0.295476 0.499048 -1.262280 18 6 0 -1.119071 1.353598 -0.364975 19 8 0 -2.038422 0.519934 0.328156 20 1 0 -0.284601 -1.713709 -1.527199 21 1 0 0.476748 0.912878 -1.907122 22 8 0 -1.183362 2.540810 -0.105513 23 8 0 -2.550612 -1.656184 0.345558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2686961 0.8249603 0.6466132 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 467.7004657374 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.014278 -0.013929 -0.019094 Ang= 3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.716365685717E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009486750 -0.010430625 -0.023498042 2 6 -0.043661259 0.006926858 0.067661513 3 6 -0.004790199 0.032497341 0.092256013 4 6 0.000979673 -0.028622248 0.018689556 5 6 -0.005400353 0.017441340 -0.000573576 6 6 -0.001152777 -0.003869020 -0.005320691 7 1 0.011576551 -0.004790477 -0.048541352 8 1 0.028971930 -0.011557652 -0.043680041 9 1 -0.002214173 0.006938587 0.001932058 10 1 -0.000850415 -0.000364559 0.001478264 11 1 0.002355683 0.001553635 0.006487897 12 1 -0.000603393 -0.000859847 0.001457644 13 1 -0.000185021 -0.000502283 0.000693984 14 1 0.002613541 -0.005944390 0.006018372 15 6 -0.003499172 0.004128682 0.007112497 16 6 -0.002022725 -0.008189018 -0.044754047 17 6 0.003297647 0.004384648 -0.006060020 18 6 0.001521878 0.001320076 -0.003846979 19 8 0.002797945 -0.005576928 -0.006295953 20 1 -0.000388925 0.003537806 -0.017752998 21 1 -0.000531266 -0.000113237 -0.001407592 22 8 0.000388954 -0.001290140 -0.000917813 23 8 0.001309127 0.003381452 -0.001138693 ------------------------------------------------------------------- Cartesian Forces: Max 0.092256013 RMS 0.019661305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051756545 RMS 0.008006718 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02042 0.00194 0.00242 0.00659 0.00852 Eigenvalues --- 0.00879 0.01094 0.01533 0.01575 0.01707 Eigenvalues --- 0.02026 0.02070 0.02296 0.02389 0.02768 Eigenvalues --- 0.03315 0.03539 0.03825 0.04258 0.04943 Eigenvalues --- 0.05499 0.05861 0.07178 0.08069 0.09263 Eigenvalues --- 0.10081 0.10973 0.11338 0.11750 0.11928 Eigenvalues --- 0.12915 0.13678 0.16150 0.17518 0.18356 Eigenvalues --- 0.18768 0.22204 0.24042 0.25751 0.30533 Eigenvalues --- 0.30743 0.32063 0.33065 0.34023 0.35131 Eigenvalues --- 0.35184 0.36282 0.36889 0.37207 0.37975 Eigenvalues --- 0.38303 0.41845 0.46375 0.47964 0.50909 Eigenvalues --- 0.57008 0.65881 0.72646 0.76453 0.88192 Eigenvalues --- 1.18793 1.20053 1.70327 Eigenvectors required to have negative eigenvalues: R12 D27 D41 D40 D31 1 0.29231 -0.25297 0.24193 0.23294 -0.21206 A45 D45 D2 D50 D44 1 0.20794 0.20291 0.19526 -0.19508 0.19391 RFO step: Lambda0=3.511690472D-02 Lambda=-6.09005553D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.11536778 RMS(Int)= 0.00644361 Iteration 2 RMS(Cart)= 0.01339287 RMS(Int)= 0.00177180 Iteration 3 RMS(Cart)= 0.00008770 RMS(Int)= 0.00177117 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00177117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78338 0.00446 0.00000 -0.00135 -0.00057 2.78281 R2 2.55542 0.00288 0.00000 0.00452 0.00456 2.55998 R3 2.07701 0.00002 0.00000 -0.00168 -0.00168 2.07533 R4 2.82080 0.00514 0.00000 -0.00427 -0.00398 2.81683 R5 2.10583 0.00278 0.00000 0.01401 0.01401 2.11983 R6 2.28029 0.00267 0.00000 0.00348 0.00348 2.28377 R7 2.82790 -0.00283 0.00000 0.00083 0.00062 2.82852 R8 2.10733 0.00348 0.00000 0.00101 0.00101 2.10834 R9 2.27380 0.00378 0.00000 -0.00708 -0.00708 2.26673 R10 2.58366 0.00125 0.00000 0.01359 0.01319 2.59685 R11 2.07728 -0.00428 0.00000 0.00442 0.00677 2.08405 R12 3.98338 0.05176 0.00000 -0.03385 -0.03527 3.94811 R13 4.00492 0.01829 0.00000 0.03631 0.03489 4.03982 R14 2.70570 0.00810 0.00000 0.00404 0.00350 2.70920 R15 2.08240 0.00016 0.00000 0.00059 0.00059 2.08300 R16 2.07809 0.00027 0.00000 0.00002 0.00002 2.07811 R17 3.93170 0.00917 0.00000 0.15403 0.15431 4.08601 R18 2.83586 0.00287 0.00000 -0.00037 -0.00044 2.83542 R19 2.63289 0.00667 0.00000 -0.00617 -0.00625 2.62664 R20 2.30361 0.00352 0.00000 -0.00083 -0.00083 2.30277 R21 2.58331 -0.00003 0.00000 0.00934 0.00922 2.59253 R22 2.06992 -0.00302 0.00000 0.00304 0.00559 2.07551 R23 2.81164 0.00168 0.00000 -0.00327 -0.00314 2.80850 R24 2.05573 0.00055 0.00000 -0.00139 -0.00139 2.05434 R25 2.68623 -0.00176 0.00000 0.00849 0.00861 2.69483 R26 2.29967 0.00145 0.00000 -0.00128 -0.00128 2.29839 A1 2.07406 -0.00151 0.00000 -0.00897 -0.00885 2.06521 A2 2.05924 0.00085 0.00000 0.00454 0.00448 2.06372 A3 2.14646 0.00072 0.00000 0.00375 0.00365 2.15011 A4 2.02362 0.00143 0.00000 -0.00511 -0.00534 2.01827 A5 2.13356 0.00278 0.00000 -0.00664 -0.00704 2.12653 A6 1.54200 0.00969 0.00000 0.03565 0.03609 1.57808 A7 2.11816 -0.00123 0.00000 0.01735 0.01702 2.13517 A8 1.73700 -0.00150 0.00000 -0.02144 -0.02124 1.71576 A9 1.33115 0.01326 0.00000 0.02478 0.02508 1.35624 A10 2.04485 -0.00329 0.00000 0.01679 0.01528 2.06013 A11 2.11082 0.00000 0.00000 0.01661 0.01566 2.12648 A12 1.72678 -0.00330 0.00000 -0.02348 -0.02393 1.70286 A13 2.11732 0.00600 0.00000 -0.02097 -0.02231 2.09502 A14 1.49919 0.01435 0.00000 0.05257 0.05332 1.55251 A15 1.36260 0.00713 0.00000 0.04442 0.04580 1.40839 A16 2.04557 0.00515 0.00000 -0.02612 -0.02586 2.01971 A17 2.07216 -0.00195 0.00000 0.00778 0.00595 2.07812 A18 1.61029 0.01010 0.00000 0.08607 0.09086 1.70115 A19 2.13203 0.00452 0.00000 0.09788 0.08993 2.22197 A20 2.14596 -0.00371 0.00000 0.01019 0.01092 2.15689 A21 1.73221 -0.00212 0.00000 -0.00974 -0.00948 1.72273 A22 1.51837 -0.00121 0.00000 -0.10169 -0.09688 1.42149 A23 1.55354 -0.00534 0.00000 -0.03287 -0.03710 1.51644 A24 2.13955 -0.00350 0.00000 -0.00132 -0.00232 2.13723 A25 2.08153 0.00283 0.00000 -0.00421 -0.00427 2.07726 A26 2.05227 0.00050 0.00000 -0.00016 0.00012 2.05240 A27 2.10114 -0.00094 0.00000 -0.00032 -0.00114 2.10000 A28 2.12494 0.00026 0.00000 -0.00067 -0.00021 2.12473 A29 2.05342 0.00048 0.00000 0.00078 0.00119 2.05461 A30 1.90093 0.00053 0.00000 0.00040 0.00021 1.90114 A31 2.33000 -0.00011 0.00000 -0.00530 -0.00536 2.32464 A32 2.05158 -0.00026 0.00000 0.00405 0.00408 2.05566 A33 1.73180 0.00259 0.00000 -0.03881 -0.04144 1.69036 A34 1.80239 0.01478 0.00000 0.03974 0.04450 1.84688 A35 1.86999 -0.00296 0.00000 -0.00136 -0.00128 1.86871 A36 2.15070 -0.00128 0.00000 0.03376 0.03255 2.18325 A37 2.25722 0.00397 0.00000 -0.03667 -0.03634 2.22089 A38 1.88141 0.00349 0.00000 -0.00216 -0.00249 1.87891 A39 2.26882 -0.00176 0.00000 0.00014 0.00026 2.26908 A40 2.13169 -0.00161 0.00000 0.00111 0.00111 2.13280 A41 1.89150 -0.00048 0.00000 -0.00103 -0.00095 1.89055 A42 2.37194 -0.00017 0.00000 0.00672 0.00667 2.37860 A43 2.01974 0.00064 0.00000 -0.00567 -0.00573 2.01401 A44 1.87451 -0.00069 0.00000 0.00068 0.00052 1.87503 A45 1.58026 0.01495 0.00000 -0.12432 -0.12566 1.45460 D1 -0.52410 -0.00454 0.00000 -0.02351 -0.02381 -0.54791 D2 2.48479 0.02044 0.00000 0.02500 0.02469 2.50948 D3 1.21756 -0.00139 0.00000 -0.03024 -0.03020 1.18736 D4 2.70367 -0.00543 0.00000 -0.01515 -0.01536 2.68831 D5 -0.57062 0.01955 0.00000 0.03336 0.03314 -0.53748 D6 -1.83785 -0.00228 0.00000 -0.02188 -0.02175 -1.85961 D7 0.25423 0.00443 0.00000 0.01506 0.01468 0.26891 D8 -2.98173 0.00202 0.00000 0.01243 0.01272 -2.96901 D9 -2.97809 0.00536 0.00000 0.00626 0.00578 -2.97232 D10 0.06913 0.00296 0.00000 0.00362 0.00382 0.07295 D11 0.36755 -0.00137 0.00000 -0.01494 -0.01496 0.35259 D12 -2.92501 0.01911 0.00000 0.07465 0.07613 -2.84888 D13 1.93763 0.01271 0.00000 0.03531 0.03562 1.97324 D14 -2.64262 -0.02643 0.00000 -0.06102 -0.06173 -2.70435 D15 0.34801 -0.00596 0.00000 0.02856 0.02936 0.37737 D16 -1.07254 -0.01236 0.00000 -0.01077 -0.01115 -1.08369 D17 -1.25241 -0.01184 0.00000 -0.04357 -0.04411 -1.29652 D18 1.73822 0.00864 0.00000 0.04602 0.04698 1.78519 D19 0.31767 0.00223 0.00000 0.00668 0.00647 0.32413 D20 0.04620 0.00756 0.00000 0.06599 0.06554 0.11174 D21 2.98329 0.00447 0.00000 0.02500 0.02514 3.00843 D22 -1.72713 0.00383 0.00000 0.03498 0.03335 -1.69378 D23 -1.78093 0.00203 0.00000 0.15777 0.16169 -1.61924 D24 -2.94383 -0.01244 0.00000 -0.02743 -0.02726 -2.97110 D25 -0.00674 -0.01553 0.00000 -0.06842 -0.06767 -0.07441 D26 1.56603 -0.01617 0.00000 -0.05843 -0.05946 1.50657 D27 1.51222 -0.01797 0.00000 0.06435 0.06888 1.58111 D28 -1.66330 0.00398 0.00000 0.06568 0.06432 -1.59898 D29 1.27380 0.00089 0.00000 0.02469 0.02391 1.29771 D30 2.84656 0.00025 0.00000 0.03468 0.03212 2.87868 D31 2.79276 -0.00155 0.00000 0.15746 0.16046 2.95322 D32 -0.34402 -0.00696 0.00000 -0.08179 -0.08162 -0.42564 D33 2.95156 -0.00567 0.00000 -0.03744 -0.03779 2.91378 D34 3.01143 -0.00401 0.00000 -0.03836 -0.03827 2.97316 D35 0.02383 -0.00272 0.00000 0.00599 0.00556 0.02939 D36 1.35580 0.00468 0.00000 0.00571 0.01088 1.36668 D37 -1.63180 0.00597 0.00000 0.05006 0.05471 -1.57709 D38 1.83605 -0.00090 0.00000 -0.03573 -0.03750 1.79855 D39 -1.15155 0.00039 0.00000 0.00862 0.00633 -1.14522 D40 -0.91945 0.00141 0.00000 -0.17024 -0.16758 -1.08703 D41 1.00370 0.00292 0.00000 -0.17343 -0.17162 0.83209 D42 -2.97948 -0.00565 0.00000 -0.15996 -0.15957 -3.13905 D43 -1.05633 -0.00414 0.00000 -0.16315 -0.16361 -1.21994 D44 1.15245 -0.00071 0.00000 -0.16345 -0.16393 0.98852 D45 3.07560 0.00080 0.00000 -0.16664 -0.16797 2.90763 D46 0.20135 0.00012 0.00000 0.04337 0.04411 0.24546 D47 -2.84966 0.00244 0.00000 0.04597 0.04605 -2.80361 D48 -3.09180 -0.00095 0.00000 -0.00062 0.00051 -3.09129 D49 0.14038 0.00137 0.00000 0.00199 0.00245 0.14283 D50 0.99018 0.00761 0.00000 0.16750 0.16258 1.15276 D51 1.75975 0.01534 0.00000 -0.00209 0.00164 1.76139 D52 -0.10887 -0.00079 0.00000 -0.03018 -0.03058 -0.13945 D53 3.13363 0.00153 0.00000 0.01329 0.01338 -3.13617 D54 -1.33997 0.01047 0.00000 0.02384 0.02673 -1.31324 D55 3.07459 -0.00567 0.00000 -0.00424 -0.00550 3.06909 D56 0.03391 -0.00335 0.00000 0.03922 0.03847 0.07238 D57 0.07002 0.00071 0.00000 0.02171 0.02222 0.09225 D58 -3.10582 0.00470 0.00000 0.00025 0.00132 -3.10451 D59 -1.71927 -0.00667 0.00000 0.05320 0.05459 -1.66468 D60 1.36803 -0.00433 0.00000 0.03370 0.03439 1.40243 D61 0.09915 0.00080 0.00000 0.02530 0.02538 0.12453 D62 -3.09673 0.00314 0.00000 0.00579 0.00518 -3.09155 D63 3.13158 -0.00216 0.00000 -0.01604 -0.01441 3.11717 D64 -0.06429 0.00018 0.00000 -0.03554 -0.03461 -0.09890 D65 -1.14626 0.00227 0.00000 0.08335 0.07806 -1.06820 D66 2.12010 0.00567 0.00000 0.13347 0.12755 2.24764 D67 -0.05962 -0.00050 0.00000 -0.01291 -0.01269 -0.07232 D68 3.08540 0.00103 0.00000 -0.02284 -0.02318 3.06222 D69 3.13108 -0.00260 0.00000 0.00476 0.00561 3.13669 D70 -0.00708 -0.00106 0.00000 -0.00517 -0.00488 -0.01197 D71 -0.00981 -0.00022 0.00000 -0.00615 -0.00657 -0.01638 D72 3.12913 -0.00141 0.00000 0.00155 0.00148 3.13061 Item Value Threshold Converged? Maximum Force 0.051757 0.000450 NO RMS Force 0.008007 0.000300 NO Maximum Displacement 0.401403 0.001800 NO RMS Displacement 0.119274 0.001200 NO Predicted change in Energy=-1.408867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620009 -1.315371 2.301707 2 6 0 0.665229 -0.752793 2.749160 3 6 0 0.866572 0.697524 2.470001 4 6 0 -0.344119 1.539134 2.212529 5 6 0 -1.554450 0.913957 2.393260 6 6 0 -1.707898 -0.508135 2.296017 7 1 0 1.877166 1.168912 2.505255 8 1 0 1.404584 -1.359239 3.335623 9 1 0 0.240592 -0.656273 3.876494 10 1 0 -0.666989 -2.389222 2.076506 11 1 0 -0.228761 2.632830 2.130294 12 1 0 -2.471086 1.524840 2.433394 13 1 0 -2.720444 -0.903110 2.128500 14 1 0 0.862973 1.079234 3.607141 15 6 0 1.056541 2.172370 -0.023821 16 6 0 -0.270862 1.488910 0.125168 17 6 0 -0.085608 0.171777 -0.210950 18 6 0 1.372066 -0.043019 -0.405448 19 8 0 2.032582 1.213320 -0.267848 20 1 0 -1.224706 1.997631 0.319266 21 1 0 -0.804354 -0.641467 -0.272926 22 8 0 2.097776 -0.991294 -0.636529 23 8 0 1.414605 3.331947 0.086155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472598 0.000000 3 C 2.507986 1.490600 0.000000 4 C 2.869192 2.561188 1.496787 0.000000 5 C 2.418980 2.798517 2.431889 1.374194 0.000000 6 C 1.354683 2.428359 2.848119 2.461335 1.433649 7 H 3.528310 2.285001 1.115683 2.270872 3.442896 8 H 2.273738 1.121768 2.295438 3.566493 3.848552 9 H 1.911805 1.208518 2.050083 2.816110 2.808519 10 H 1.098217 2.214762 3.469100 3.943948 3.434955 11 H 3.971240 3.555933 2.249570 1.102834 2.186579 12 H 3.392731 3.888932 3.438859 2.138451 1.102275 13 H 2.147507 3.445373 3.942757 3.408597 2.175172 14 H 3.104436 2.032623 1.199501 1.900926 2.710121 15 C 4.514780 4.049583 2.903516 2.713688 3.774012 16 C 3.566962 3.575868 2.723654 2.089250 2.668785 17 C 2.968272 3.190742 2.893191 2.794592 3.080624 18 C 3.593874 3.309826 3.011998 3.507464 4.160898 19 O 4.475838 3.851959 3.020172 3.450671 4.476373 20 H 3.907904 4.128083 3.269462 2.137779 2.363162 21 H 2.667745 3.362301 3.479732 3.338311 3.176561 22 O 4.015546 3.684014 3.744128 4.525820 5.113547 23 O 5.535873 4.933383 3.594892 3.290708 4.470426 6 7 8 9 10 6 C 0.000000 7 H 3.963452 0.000000 8 H 3.390090 2.702665 0.000000 9 H 2.513258 2.808909 1.463414 0.000000 10 H 2.161057 4.395096 2.633943 2.658340 0.000000 11 H 3.475770 2.592022 4.478533 3.753359 5.041423 12 H 2.175848 4.363386 4.914545 3.767358 4.324583 13 H 1.099689 5.056998 4.322159 3.447338 2.535332 14 H 3.293655 1.500260 2.512612 1.863302 4.088254 15 C 4.495429 2.841932 4.886642 4.886660 5.309431 16 C 3.281135 3.221993 4.607179 4.351533 4.359421 17 C 3.062514 3.496359 4.140395 4.183213 3.482697 18 C 4.123157 3.193133 3.965994 4.471168 3.977752 19 O 4.850567 2.777810 4.471851 4.886939 5.075627 20 H 3.227984 3.884190 5.223041 4.673775 4.758510 21 H 2.726469 4.264541 4.291414 4.278997 2.931441 22 O 4.828708 3.819158 4.048937 4.891702 4.118093 23 O 5.420309 3.277916 5.706696 5.625911 6.405179 11 12 13 14 15 11 H 0.000000 12 H 2.519431 0.000000 13 H 4.325663 2.459691 0.000000 14 H 2.405540 3.562611 4.353957 0.000000 15 C 2.550341 4.347568 5.325099 3.796881 0.000000 16 C 2.308864 3.189072 3.966806 3.684773 1.500438 17 C 3.399808 3.809703 3.683853 4.037462 2.311253 18 C 4.019055 5.028620 4.889712 4.197559 2.270053 19 O 3.588838 5.260872 5.728264 4.049877 1.389957 20 H 2.162223 2.499306 3.731603 4.001497 2.313511 21 H 4.102169 3.846433 3.083294 4.560231 3.382700 22 O 5.118824 6.052260 5.555934 4.880631 3.386495 23 O 2.714391 4.886078 6.261431 4.216202 1.218575 16 17 18 19 20 16 C 0.000000 17 C 1.371909 0.000000 18 C 2.308154 1.486196 0.000000 19 O 2.352927 2.361096 1.426045 0.000000 20 H 1.098311 2.216397 3.381225 3.401436 0.000000 21 H 2.231950 1.087108 2.261085 3.389464 2.737193 22 O 3.513125 2.510183 1.216257 2.236180 4.570131 23 O 2.497821 3.510781 3.410847 2.235127 2.966598 21 22 23 21 H 0.000000 22 O 2.945665 0.000000 23 O 4.565166 4.436148 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296273 0.999571 -0.083409 2 6 0 1.607331 0.865089 1.211125 3 6 0 0.652547 -0.274556 1.318289 4 6 0 0.800935 -1.409750 0.354086 5 6 0 1.903417 -1.356672 -0.464526 6 6 0 2.560909 -0.125129 -0.790646 7 1 0 -0.118286 -0.322848 2.123418 8 1 0 1.851079 1.527653 2.082882 9 1 0 2.579459 0.323281 1.682217 10 1 0 2.649301 1.995337 -0.383243 11 1 0 0.189600 -2.316608 0.495933 12 1 0 2.188012 -2.254577 -1.037049 13 1 0 3.208439 -0.110691 -1.679359 14 1 0 1.260533 -0.914105 2.130776 15 6 0 -1.818691 -0.857920 -0.089929 16 6 0 -0.644153 -0.788710 -1.021049 17 6 0 -0.392484 0.539688 -1.253766 18 6 0 -1.272228 1.329584 -0.353270 19 8 0 -2.121342 0.425303 0.350210 20 1 0 -0.187294 -1.650305 -1.526243 21 1 0 0.344033 1.008470 -1.901524 22 8 0 -1.426101 2.505738 -0.084451 23 8 0 -2.468558 -1.782637 0.365587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2673666 0.7843919 0.6199251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3806687235 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 0.017796 -0.014951 -0.012506 Ang= 3.02 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) = 0.595367761795E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0013 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 0.006598936 -0.008200340 -0.019542928 2 6 -0.040686767 0.006142956 0.068120131 3 6 0.003636137 0.040324545 0.082978107 4 6 -0.001819765 -0.033890925 0.027923609 5 6 -0.001169571 0.018888458 -0.005902586 6 6 0.002155935 -0.004353087 -0.004550088 7 1 0.008611417 -0.008970107 -0.045377700 8 1 0.023427303 -0.009799304 -0.044647268 9 1 -0.002264206 0.002683078 -0.001944135 10 1 -0.001018709 -0.000321167 0.001150192 11 1 0.001670592 -0.000528863 0.008196940 12 1 -0.000710294 -0.001076180 0.001604382 13 1 -0.000125018 -0.000153649 0.000631093 14 1 0.001718372 -0.001459865 0.001431459 15 6 -0.005393030 0.003365586 0.009611439 16 6 -0.006379757 -0.014895009 -0.047913227 17 6 0.004106770 0.008411803 -0.000791612 18 6 0.001175463 0.003062103 -0.002442573 19 8 0.003031787 -0.007424500 -0.007034024 20 1 0.002032567 0.005229037 -0.018199945 21 1 -0.000726694 -0.000268913 -0.000503939 22 8 0.000577835 -0.001801656 -0.001025195 23 8 0.001550698 0.005035999 -0.001772132 ------------------------------------------------------------------- Cartesian Forces: Max 0.082978107 RMS 0.019404665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045199408 RMS 0.007247051 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 --- -0.00571 0.00022 0.00234 0.00597 0.00832 Eigenvalues --- 0.00881 0.00917 0.01484 0.01532 0.01704 Eigenvalues --- 0.01806 0.02031 0.02327 0.02415 0.02748 Eigenvalues --- 0.03204 0.03643 0.03759 0.04080 0.04869 Eigenvalues --- 0.05456 0.05732 0.07106 0.08047 0.09229 Eigenvalues --- 0.10037 0.10963 0.11307 0.11702 0.11852 Eigenvalues --- 0.12909 0.13524 0.16100 0.17325 0.18305 Eigenvalues --- 0.18629 0.22091 0.23986 0.25733 0.30228 Eigenvalues --- 0.30706 0.32016 0.32938 0.33996 0.35087 Eigenvalues --- 0.35155 0.36264 0.36882 0.37095 0.37937 Eigenvalues --- 0.38295 0.41804 0.46346 0.47787 0.50843 Eigenvalues --- 0.56833 0.65525 0.72444 0.76489 0.88006 Eigenvalues --- 1.18794 1.20063 1.70332 Eigenvectors required to have negative eigenvalues: R12 D2 D24 D5 D14 1 0.37447 0.30273 -0.26475 0.26104 -0.25762 D27 D12 D16 A9 D26 1 -0.22875 0.19313 -0.16762 0.16291 -0.15473 RFO step: Lambda0=6.427503185D-02 Lambda=-3.28093509D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.06100597 RMS(Int)= 0.00285204 Iteration 2 RMS(Cart)= 0.00368748 RMS(Int)= 0.00133651 Iteration 3 RMS(Cart)= 0.00001232 RMS(Int)= 0.00133649 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78281 0.00237 0.00000 -0.00467 -0.00509 2.77771 R2 2.55998 -0.00075 0.00000 0.00506 0.00544 2.56542 R3 2.07533 0.00012 0.00000 -0.00001 -0.00001 2.07531 R4 2.81683 0.00848 0.00000 0.00363 0.00357 2.82039 R5 2.11983 -0.00260 0.00000 0.00984 0.00984 2.12968 R6 2.28377 -0.00080 0.00000 0.01548 0.01548 2.29925 R7 2.82852 -0.00413 0.00000 0.03032 0.03029 2.85881 R8 2.10834 0.00258 0.00000 -0.00096 -0.00096 2.10738 R9 2.26673 0.00089 0.00000 -0.01214 -0.01214 2.25459 R10 2.59685 -0.00350 0.00000 0.02113 0.02086 2.61771 R11 2.08405 -0.00500 0.00000 -0.00204 -0.00187 2.08218 R12 3.94811 0.04520 0.00000 -0.18622 -0.18540 3.76271 R13 4.03982 0.01750 0.00000 -0.01821 -0.01756 4.02226 R14 2.70920 0.00655 0.00000 -0.01837 -0.01793 2.69127 R15 2.08300 0.00005 0.00000 0.00310 0.00310 2.08610 R16 2.07811 0.00007 0.00000 -0.00004 -0.00004 2.07807 R17 4.08601 0.00968 0.00000 0.04145 0.03952 4.12553 R18 2.83542 0.00235 0.00000 0.01022 0.01047 2.84588 R19 2.62664 0.00775 0.00000 -0.01158 -0.01164 2.61500 R20 2.30277 0.00509 0.00000 0.00022 0.00022 2.30300 R21 2.59253 -0.00477 0.00000 0.01717 0.01738 2.60991 R22 2.07551 -0.00447 0.00000 -0.00425 -0.00335 2.07216 R23 2.80850 0.00077 0.00000 -0.00927 -0.00938 2.79912 R24 2.05434 0.00071 0.00000 -0.00104 -0.00104 2.05329 R25 2.69483 -0.00317 0.00000 0.00567 0.00539 2.70023 R26 2.29839 0.00194 0.00000 0.00025 0.00025 2.29864 A1 2.06521 -0.00131 0.00000 -0.01343 -0.01569 2.04952 A2 2.06372 0.00089 0.00000 0.00612 0.00716 2.07087 A3 2.15011 0.00054 0.00000 0.00582 0.00683 2.15694 A4 2.01827 0.00117 0.00000 -0.00548 -0.00676 2.01151 A5 2.12653 0.00282 0.00000 0.03870 0.03862 2.16515 A6 1.57808 0.00627 0.00000 -0.01924 -0.01952 1.55856 A7 2.13517 -0.00218 0.00000 -0.03618 -0.03566 2.09951 A8 1.71576 0.00214 0.00000 0.03011 0.03003 1.74579 A9 1.35624 0.01218 0.00000 -0.03898 -0.03788 1.31835 A10 2.06013 -0.00576 0.00000 0.00525 0.00410 2.06424 A11 2.12648 0.00102 0.00000 -0.04644 -0.04595 2.08053 A12 1.70286 0.00051 0.00000 0.02580 0.02515 1.72801 A13 2.09502 0.00573 0.00000 0.04171 0.04232 2.13734 A14 1.55251 0.01050 0.00000 -0.00210 -0.00135 1.55116 A15 1.40839 0.00650 0.00000 -0.01131 -0.01064 1.39775 A16 2.01971 0.00699 0.00000 -0.05618 -0.06078 1.95893 A17 2.07812 -0.00278 0.00000 0.02073 0.01424 2.09236 A18 1.70115 0.00670 0.00000 0.08972 0.09197 1.79312 A19 2.22197 0.00208 0.00000 0.09525 0.09477 2.31674 A20 2.15689 -0.00436 0.00000 -0.00289 -0.00515 2.15173 A21 1.72273 -0.00389 0.00000 0.05409 0.05573 1.77846 A22 1.42149 -0.00155 0.00000 0.02524 0.02785 1.44934 A23 1.51644 -0.00261 0.00000 0.01286 0.01143 1.52787 A24 2.13723 -0.00372 0.00000 0.01258 0.00879 2.14602 A25 2.07726 0.00343 0.00000 -0.03707 -0.03712 2.04013 A26 2.05240 0.00004 0.00000 0.00773 0.00706 2.05946 A27 2.10000 -0.00001 0.00000 -0.01637 -0.01759 2.08241 A28 2.12473 -0.00001 0.00000 0.00635 0.00685 2.13158 A29 2.05461 -0.00025 0.00000 0.00827 0.00875 2.06336 A30 1.90114 -0.00052 0.00000 0.00505 0.00520 1.90634 A31 2.32464 0.00081 0.00000 -0.01376 -0.01393 2.31071 A32 2.05566 -0.00004 0.00000 0.00762 0.00746 2.06312 A33 1.69036 0.00204 0.00000 0.01053 0.01090 1.70125 A34 1.84688 0.01048 0.00000 0.03875 0.03823 1.88512 A35 1.86871 -0.00199 0.00000 -0.01588 -0.01734 1.85137 A36 2.18325 -0.00311 0.00000 0.00317 -0.00117 2.18208 A37 2.22089 0.00497 0.00000 -0.00698 -0.01076 2.21013 A38 1.87891 0.00420 0.00000 0.00303 0.00316 1.88207 A39 2.26908 -0.00239 0.00000 -0.00799 -0.00806 2.26102 A40 2.13280 -0.00168 0.00000 0.00490 0.00483 2.13763 A41 1.89055 -0.00058 0.00000 -0.00065 -0.00099 1.88956 A42 2.37860 -0.00045 0.00000 0.00569 0.00586 2.38446 A43 2.01401 0.00103 0.00000 -0.00504 -0.00487 2.00914 A44 1.87503 -0.00104 0.00000 -0.00053 -0.00096 1.87407 A45 1.45460 0.01336 0.00000 -0.09080 -0.08954 1.36506 D1 -0.54791 -0.00421 0.00000 -0.07343 -0.07312 -0.62103 D2 2.50948 0.01937 0.00000 -0.11415 -0.11602 2.39346 D3 1.18736 0.00133 0.00000 -0.04979 -0.04975 1.13761 D4 2.68831 -0.00569 0.00000 -0.05670 -0.05593 2.63238 D5 -0.53748 0.01790 0.00000 -0.09742 -0.09883 -0.63631 D6 -1.85961 -0.00014 0.00000 -0.03306 -0.03256 -1.89217 D7 0.26891 0.00466 0.00000 0.04744 0.04790 0.31681 D8 -2.96901 0.00123 0.00000 0.02596 0.02627 -2.94274 D9 -2.97232 0.00623 0.00000 0.02977 0.02972 -2.94260 D10 0.07295 0.00279 0.00000 0.00829 0.00809 0.08104 D11 0.35259 -0.00111 0.00000 -0.02138 -0.02251 0.33007 D12 -2.84888 0.01831 0.00000 -0.00964 -0.01126 -2.86014 D13 1.97324 0.01027 0.00000 -0.00902 -0.00965 1.96359 D14 -2.70435 -0.02508 0.00000 0.01558 0.01475 -2.68959 D15 0.37737 -0.00566 0.00000 0.02732 0.02601 0.40338 D16 -1.08369 -0.01371 0.00000 0.02793 0.02761 -1.05608 D17 -1.29652 -0.00943 0.00000 -0.01358 -0.01391 -1.31043 D18 1.78519 0.00999 0.00000 -0.00184 -0.00266 1.78254 D19 0.32413 0.00195 0.00000 -0.00122 -0.00105 0.32308 D20 0.11174 0.00646 0.00000 0.13298 0.12992 0.24166 D21 3.00843 0.00526 0.00000 -0.02942 -0.03097 2.97746 D22 -1.69378 0.00561 0.00000 0.03823 0.03809 -1.65570 D23 -1.61924 0.00141 0.00000 0.08723 0.08916 -1.53009 D24 -2.97110 -0.01244 0.00000 0.12458 0.12147 -2.84963 D25 -0.07441 -0.01363 0.00000 -0.03783 -0.03943 -0.11384 D26 1.50657 -0.01329 0.00000 0.02982 0.02963 1.53620 D27 1.58111 -0.01749 0.00000 0.07883 0.08070 1.66181 D28 -1.59898 0.00058 0.00000 0.10454 0.10181 -1.49717 D29 1.29771 -0.00061 0.00000 -0.05786 -0.05908 1.23863 D30 2.87868 -0.00027 0.00000 0.00979 0.00998 2.88866 D31 2.95322 -0.00447 0.00000 0.05879 0.06105 3.01427 D32 -0.42564 -0.00525 0.00000 -0.17522 -0.17347 -0.59911 D33 2.91378 -0.00378 0.00000 -0.07533 -0.07394 2.83983 D34 2.97316 -0.00435 0.00000 -0.00784 -0.00884 2.96432 D35 0.02939 -0.00288 0.00000 0.09205 0.09069 0.12008 D36 1.36668 0.00219 0.00000 -0.05916 -0.05912 1.30755 D37 -1.57709 0.00366 0.00000 0.04073 0.04041 -1.53669 D38 1.79855 -0.00242 0.00000 -0.06579 -0.06712 1.73143 D39 -1.14522 -0.00095 0.00000 0.03410 0.03241 -1.11281 D40 -1.08703 0.00235 0.00000 -0.06652 -0.06395 -1.15098 D41 0.83209 0.00335 0.00000 -0.07085 -0.06926 0.76283 D42 -3.13905 -0.00562 0.00000 -0.04222 -0.04296 3.10117 D43 -1.21994 -0.00462 0.00000 -0.04656 -0.04827 -1.26821 D44 0.98852 -0.00069 0.00000 -0.04315 -0.04329 0.94523 D45 2.90763 0.00031 0.00000 -0.04748 -0.04860 2.85903 D46 0.24546 -0.00127 0.00000 0.09079 0.09169 0.33714 D47 -2.80361 0.00202 0.00000 0.11146 0.11250 -2.69111 D48 -3.09129 -0.00234 0.00000 -0.01259 -0.01360 -3.10489 D49 0.14283 0.00094 0.00000 0.00808 0.00721 0.15004 D50 1.15276 0.00560 0.00000 -0.00957 -0.01128 1.14147 D51 1.76139 0.01220 0.00000 -0.01654 -0.01717 1.74422 D52 -0.13945 0.00068 0.00000 -0.05822 -0.05787 -0.19733 D53 -3.13617 0.00113 0.00000 0.07975 0.08030 -3.05587 D54 -1.31324 0.00728 0.00000 0.00393 0.00321 -1.31003 D55 3.06909 -0.00423 0.00000 -0.03775 -0.03749 3.03160 D56 0.07238 -0.00379 0.00000 0.10022 0.10068 0.17306 D57 0.09225 -0.00051 0.00000 0.03521 0.03542 0.12767 D58 -3.10451 0.00358 0.00000 0.01742 0.01742 -3.08709 D59 -1.66468 -0.00571 0.00000 0.03516 0.03543 -1.62925 D60 1.40243 -0.00366 0.00000 0.03451 0.03474 1.43716 D61 0.12453 -0.00022 0.00000 0.05574 0.05531 0.17984 D62 -3.09155 0.00184 0.00000 0.05509 0.05461 -3.03693 D63 3.11717 -0.00157 0.00000 -0.08504 -0.08475 3.03242 D64 -0.09890 0.00049 0.00000 -0.08569 -0.08545 -0.18435 D65 -1.06820 -0.00014 0.00000 -0.05396 -0.05363 -1.12183 D66 2.24764 0.00117 0.00000 0.11244 0.11310 2.36075 D67 -0.07232 -0.00010 0.00000 -0.03734 -0.03741 -0.10972 D68 3.06222 0.00114 0.00000 -0.03830 -0.03834 3.02388 D69 3.13669 -0.00189 0.00000 -0.03609 -0.03611 3.10058 D70 -0.01197 -0.00065 0.00000 -0.03705 -0.03704 -0.04900 D71 -0.01638 0.00021 0.00000 -0.00034 -0.00035 -0.01673 D72 3.13061 -0.00073 0.00000 0.00035 0.00031 3.13092 Item Value Threshold Converged? Maximum Force 0.045199 0.000450 NO RMS Force 0.007247 0.000300 NO Maximum Displacement 0.254428 0.001800 NO RMS Displacement 0.061129 0.001200 NO Predicted change in Energy= 1.539174D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632801 -1.322591 2.308338 2 6 0 0.643645 -0.786677 2.802400 3 6 0 0.888603 0.654317 2.500653 4 6 0 -0.296531 1.522199 2.138919 5 6 0 -1.503782 0.911133 2.435589 6 6 0 -1.708099 -0.494129 2.327299 7 1 0 1.922393 1.061838 2.594579 8 1 0 1.350822 -1.355831 3.470261 9 1 0 0.156283 -0.690647 3.913095 10 1 0 -0.691277 -2.387991 2.048405 11 1 0 -0.174216 2.614613 2.063246 12 1 0 -2.394067 1.561988 2.484657 13 1 0 -2.730690 -0.859019 2.152844 14 1 0 0.838078 1.088812 3.610651 15 6 0 1.012791 2.198942 -0.061189 16 6 0 -0.287974 1.469552 0.148492 17 6 0 -0.062113 0.164547 -0.243167 18 6 0 1.395071 -0.000931 -0.451202 19 8 0 2.015030 1.279296 -0.315489 20 1 0 -1.263088 1.950280 0.291497 21 1 0 -0.761745 -0.662019 -0.332079 22 8 0 2.155142 -0.919809 -0.691115 23 8 0 1.319923 3.374590 0.032263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469902 0.000000 3 C 2.501963 1.492488 0.000000 4 C 2.869601 2.579737 1.512816 0.000000 5 C 2.400901 2.761983 2.407010 1.385233 0.000000 6 C 1.357562 2.417023 2.844616 2.468519 1.424161 7 H 3.506629 2.257298 1.115176 2.311532 3.433171 8 H 2.299115 1.126976 2.279140 3.573415 3.789253 9 H 1.896642 1.216711 2.083318 2.872182 2.739442 10 H 1.098209 2.216919 3.457772 3.931107 3.419693 11 H 3.971391 3.575475 2.272371 1.101842 2.192767 12 H 3.384368 3.852905 3.405884 2.126212 1.103915 13 H 2.154117 3.437047 3.938330 3.405220 2.172254 14 H 3.110364 2.051471 1.193077 1.908182 2.626147 15 C 4.552343 4.153352 2.994048 2.648165 3.771670 16 C 3.546816 3.605788 2.753471 1.991141 2.649686 17 C 3.007897 3.267782 2.944875 2.751818 3.132337 18 C 3.670710 3.430446 3.065829 3.448212 4.191512 19 O 4.545909 3.983738 3.096787 3.380300 4.481742 20 H 3.895715 4.175068 3.345096 2.128486 2.394764 21 H 2.724847 3.437386 3.532813 3.330625 3.268856 22 O 4.114799 3.808804 3.777483 4.470256 5.149403 23 O 5.572895 5.044517 3.698496 3.237635 4.451731 6 7 8 9 10 6 C 0.000000 7 H 3.958907 0.000000 8 H 3.377261 2.634128 0.000000 9 H 2.455461 2.815818 1.437182 0.000000 10 H 2.167584 4.362442 2.693919 2.660151 0.000000 11 H 3.476607 2.662554 4.479939 3.802094 5.029277 12 H 2.173231 4.346730 4.848637 3.690405 4.323441 13 H 1.099669 5.053316 4.317540 3.385476 2.551052 14 H 3.261243 1.486226 2.501778 1.929454 4.107030 15 C 4.512289 3.028777 5.022133 4.987812 5.328620 16 C 3.258834 3.321942 4.658604 4.363033 4.318908 17 C 3.122566 3.577178 4.254114 4.248949 3.487492 18 C 4.194398 3.268689 4.149166 4.588833 4.037195 19 O 4.898066 2.919652 4.660147 5.021607 5.134305 20 H 3.212111 4.029989 5.278962 4.701605 4.715325 21 H 2.827732 4.329159 4.404783 4.343397 2.941199 22 O 4.921042 3.844071 4.260762 5.024609 4.214573 23 O 5.422462 3.503892 5.847877 5.739432 6.427838 11 12 13 14 15 11 H 0.000000 12 H 2.492658 0.000000 13 H 4.313897 2.466716 0.000000 14 H 2.397347 3.455216 4.319184 0.000000 15 C 2.468804 4.300433 5.316645 3.839964 0.000000 16 C 2.233918 3.146718 3.925115 3.660533 1.505977 17 C 3.366739 3.851217 3.729592 4.064053 2.308094 18 C 3.952997 5.041781 4.953713 4.242220 2.266648 19 O 3.497749 5.230761 5.760809 4.103178 1.383799 20 H 2.183135 2.497966 3.675681 4.021668 2.316429 21 H 4.101109 3.942675 3.176538 4.601083 3.377493 22 O 5.050203 6.077840 5.653596 4.926906 3.380589 23 O 2.633422 4.805568 6.231194 4.273385 1.218693 16 17 18 19 20 16 C 0.000000 17 C 1.381104 0.000000 18 C 2.314000 1.481232 0.000000 19 O 2.356969 2.358478 1.428898 0.000000 20 H 1.096539 2.217442 3.380035 3.400692 0.000000 21 H 2.235845 1.086555 2.259001 3.388135 2.732087 22 O 3.518921 2.508526 1.216389 2.235350 4.570255 23 O 2.495599 3.505747 3.410796 2.234807 2.961049 21 22 23 21 H 0.000000 22 O 2.950185 0.000000 23 O 4.556348 4.434268 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328781 0.985934 -0.158428 2 6 0 1.722504 0.885301 1.176830 3 6 0 0.726333 -0.213651 1.342563 4 6 0 0.741797 -1.351210 0.345401 5 6 0 1.895684 -1.360941 -0.420966 6 6 0 2.566792 -0.171921 -0.826033 7 1 0 0.033403 -0.192795 2.216079 8 1 0 2.052058 1.492858 2.066966 9 1 0 2.725970 0.323227 1.573712 10 1 0 2.659760 1.971011 -0.513590 11 1 0 0.128764 -2.248620 0.526792 12 1 0 2.131845 -2.297212 -0.955992 13 1 0 3.178048 -0.205282 -1.739557 14 1 0 1.333884 -0.903348 2.103243 15 6 0 -1.827772 -0.868805 -0.075761 16 6 0 -0.629322 -0.788240 -0.984162 17 6 0 -0.440521 0.553809 -1.250069 18 6 0 -1.321650 1.324459 -0.342457 19 8 0 -2.148428 0.401633 0.369288 20 1 0 -0.203734 -1.631701 -1.540799 21 1 0 0.258865 1.032677 -1.929883 22 8 0 -1.497925 2.495637 -0.065204 23 8 0 -2.462975 -1.810923 0.364856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2741171 0.7675011 0.6100332 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.2519473687 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.005265 -0.008471 -0.001059 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772412321783E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.007464569 -0.013418326 -0.018796385 2 6 -0.041094711 0.012683910 0.068943998 3 6 -0.001341275 0.043367717 0.076305146 4 6 0.008795616 -0.044334833 0.038249785 5 6 -0.007144899 0.029829552 -0.017398558 6 6 0.003058261 -0.007516507 -0.005874794 7 1 0.010317809 -0.007424882 -0.046953285 8 1 0.024204863 -0.013344998 -0.045921013 9 1 -0.000373325 0.006767840 -0.003386856 10 1 -0.001337710 -0.000198470 0.001114958 11 1 0.002824467 0.000940074 0.010050097 12 1 -0.002011024 -0.002292165 0.002982325 13 1 0.000066601 -0.000246669 0.001073157 14 1 -0.000436340 -0.003459279 0.003914097 15 6 -0.007684609 0.005264452 0.013668447 16 6 -0.004523093 -0.017847393 -0.049812175 17 6 0.001762223 0.007595172 0.003689857 18 6 0.000147750 0.002896206 -0.002128943 19 8 0.004679633 -0.008836405 -0.008467419 20 1 0.000153967 0.005690778 -0.017404729 21 1 -0.000297189 -0.000358527 -0.000036413 22 8 0.000769351 -0.002057430 -0.001189435 23 8 0.001999064 0.006300184 -0.002621861 ------------------------------------------------------------------- Cartesian Forces: Max 0.076305146 RMS 0.020482692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039143279 RMS 0.007289644 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 --- -0.00243 0.00071 0.00259 0.00413 0.00753 Eigenvalues --- 0.00852 0.00963 0.01400 0.01539 0.01694 Eigenvalues --- 0.01946 0.02134 0.02376 0.02423 0.02780 Eigenvalues --- 0.03183 0.03531 0.03932 0.04656 0.04876 Eigenvalues --- 0.05354 0.05827 0.07084 0.08098 0.09170 Eigenvalues --- 0.09959 0.10960 0.11216 0.11562 0.11842 Eigenvalues --- 0.12900 0.13419 0.16020 0.17314 0.18212 Eigenvalues --- 0.18443 0.21981 0.23904 0.25736 0.30010 Eigenvalues --- 0.30662 0.31969 0.32796 0.33958 0.35033 Eigenvalues --- 0.35163 0.36244 0.36874 0.36991 0.37958 Eigenvalues --- 0.38279 0.41703 0.46280 0.47545 0.50785 Eigenvalues --- 0.56657 0.65224 0.71959 0.76429 0.87782 Eigenvalues --- 1.18793 1.20087 1.69840 Eigenvectors required to have negative eigenvalues: R12 D53 D63 D56 D64 1 0.35367 -0.26954 0.23602 -0.23128 0.22784 D28 D66 D65 D24 D12 1 -0.21646 -0.20538 0.19682 -0.19580 0.14711 RFO step: Lambda0=2.789582473D-02 Lambda=-7.07455366D-02. 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)= 0.06852774 RMS(Int)= 0.00313093 Iteration 2 RMS(Cart)= 0.00341852 RMS(Int)= 0.00160681 Iteration 3 RMS(Cart)= 0.00000964 RMS(Int)= 0.00160679 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00160679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77771 0.00463 0.00000 0.01576 0.01623 2.79394 R2 2.56542 0.00086 0.00000 0.00563 0.00470 2.57012 R3 2.07531 0.00000 0.00000 -0.00025 -0.00025 2.07506 R4 2.82039 0.00434 0.00000 0.00879 0.00900 2.82939 R5 2.12968 -0.00529 0.00000 -0.00882 -0.00882 2.12086 R6 2.29925 -0.00241 0.00000 -0.01191 -0.01191 2.28734 R7 2.85881 -0.01014 0.00000 -0.00575 -0.00550 2.85331 R8 2.10738 0.00290 0.00000 0.00964 0.00964 2.11701 R9 2.25459 0.00240 0.00000 -0.00809 -0.00809 2.24650 R10 2.61771 -0.00315 0.00000 0.00238 0.00306 2.62077 R11 2.08218 -0.00354 0.00000 0.00147 0.00221 2.08439 R12 3.76271 0.03914 0.00000 -0.07432 -0.07463 3.68808 R13 4.02226 0.01517 0.00000 0.08885 0.08779 4.11005 R14 2.69127 0.01115 0.00000 0.01864 0.01789 2.70917 R15 2.08610 0.00040 0.00000 -0.00449 -0.00449 2.08161 R16 2.07807 -0.00015 0.00000 0.00033 0.00033 2.07841 R17 4.12553 0.01204 0.00000 0.15634 0.15701 4.28254 R18 2.84588 0.00222 0.00000 0.00820 0.00931 2.85519 R19 2.61500 0.01035 0.00000 0.01792 0.01739 2.63239 R20 2.30300 0.00638 0.00000 0.00263 0.00263 2.30563 R21 2.60991 -0.00550 0.00000 0.00887 0.00971 2.61962 R22 2.07216 -0.00354 0.00000 -0.01407 -0.01353 2.05863 R23 2.79912 0.00023 0.00000 -0.01260 -0.01282 2.78630 R24 2.05329 0.00047 0.00000 0.00253 0.00253 2.05582 R25 2.70023 -0.00248 0.00000 -0.01314 -0.01437 2.68586 R26 2.29864 0.00227 0.00000 0.00356 0.00356 2.30220 A1 2.04952 -0.00048 0.00000 0.00634 0.00710 2.05662 A2 2.07087 0.00086 0.00000 -0.00180 -0.00239 2.06848 A3 2.15694 -0.00005 0.00000 -0.00178 -0.00221 2.15473 A4 2.01151 0.00042 0.00000 -0.01190 -0.01306 1.99845 A5 2.16515 0.00135 0.00000 0.01558 0.01412 2.17927 A6 1.55856 0.00946 0.00000 0.03732 0.03855 1.59712 A7 2.09951 0.00100 0.00000 0.00724 0.00563 2.10515 A8 1.74579 -0.00211 0.00000 -0.02014 -0.02050 1.72529 A9 1.31835 0.01334 0.00000 0.06601 0.06576 1.38412 A10 2.06424 -0.00503 0.00000 -0.01941 -0.02040 2.04384 A11 2.08053 0.00460 0.00000 0.07135 0.07012 2.15065 A12 1.72801 -0.00089 0.00000 -0.04766 -0.04682 1.68119 A13 2.13734 0.00126 0.00000 -0.04826 -0.04919 2.08815 A14 1.55116 0.01058 0.00000 0.07748 0.07793 1.62909 A15 1.39775 0.00694 0.00000 0.03595 0.03992 1.43767 A16 1.95893 0.01209 0.00000 0.03669 0.03495 1.99388 A17 2.09236 -0.00562 0.00000 -0.04614 -0.04699 2.04537 A18 1.79312 0.00297 0.00000 0.01499 0.01561 1.80872 A19 2.31674 0.00012 0.00000 0.01185 0.01016 2.32690 A20 2.15173 -0.00529 0.00000 -0.02918 -0.03112 2.12061 A21 1.77846 -0.00775 0.00000 0.01445 0.01414 1.79260 A22 1.44934 -0.00561 0.00000 0.02082 0.02234 1.47168 A23 1.52787 0.00062 0.00000 0.05386 0.05468 1.58255 A24 2.14602 -0.00898 0.00000 -0.05120 -0.05036 2.09566 A25 2.04013 0.00852 0.00000 0.04224 0.04167 2.08180 A26 2.05946 0.00042 0.00000 0.00380 0.00356 2.06301 A27 2.08241 0.00036 0.00000 0.00465 0.00312 2.08553 A28 2.13158 -0.00048 0.00000 -0.00361 -0.00340 2.12818 A29 2.06336 -0.00017 0.00000 -0.00609 -0.00592 2.05744 A30 1.90634 -0.00193 0.00000 -0.00146 0.00032 1.90666 A31 2.31071 0.00231 0.00000 0.00944 0.00813 2.31884 A32 2.06312 0.00000 0.00000 -0.00487 -0.00611 2.05700 A33 1.70125 0.00179 0.00000 0.03512 0.03388 1.73513 A34 1.88512 0.00750 0.00000 0.05718 0.05948 1.94460 A35 1.85137 -0.00052 0.00000 -0.01844 -0.02142 1.82995 A36 2.18208 -0.00372 0.00000 0.01459 0.00562 2.18769 A37 2.21013 0.00440 0.00000 -0.04959 -0.05616 2.15396 A38 1.88207 0.00428 0.00000 0.01330 0.01470 1.89677 A39 2.26102 -0.00216 0.00000 -0.00966 -0.01035 2.25067 A40 2.13763 -0.00197 0.00000 -0.00277 -0.00362 2.13402 A41 1.88956 -0.00053 0.00000 -0.00202 -0.00222 1.88734 A42 2.38446 -0.00056 0.00000 -0.00284 -0.00275 2.38171 A43 2.00914 0.00110 0.00000 0.00485 0.00494 2.01408 A44 1.87407 -0.00089 0.00000 0.00073 -0.00003 1.87404 A45 1.36506 0.01214 0.00000 -0.04901 -0.04944 1.31562 D1 -0.62103 -0.00238 0.00000 -0.02570 -0.02461 -0.64564 D2 2.39346 0.02267 0.00000 0.07308 0.07521 2.46867 D3 1.13761 -0.00017 0.00000 -0.03111 -0.03027 1.10733 D4 2.63238 -0.00547 0.00000 -0.05185 -0.05160 2.58078 D5 -0.63631 0.01958 0.00000 0.04693 0.04822 -0.58809 D6 -1.89217 -0.00326 0.00000 -0.05726 -0.05726 -1.94943 D7 0.31681 0.00209 0.00000 0.05903 0.05910 0.37591 D8 -2.94274 -0.00087 0.00000 0.00773 0.00743 -2.93531 D9 -2.94260 0.00541 0.00000 0.08663 0.08756 -2.85503 D10 0.08104 0.00245 0.00000 0.03533 0.03589 0.11693 D11 0.33007 0.00004 0.00000 -0.05592 -0.05558 0.27449 D12 -2.86014 0.01872 0.00000 0.02570 0.02877 -2.83137 D13 1.96359 0.01078 0.00000 0.00341 0.00458 1.96817 D14 -2.68959 -0.02402 0.00000 -0.15142 -0.15150 -2.84109 D15 0.40338 -0.00535 0.00000 -0.06980 -0.06714 0.33623 D16 -1.05608 -0.01329 0.00000 -0.09209 -0.09133 -1.14741 D17 -1.31043 -0.00967 0.00000 -0.08565 -0.08629 -1.39673 D18 1.78254 0.00901 0.00000 -0.00403 -0.00194 1.78060 D19 0.32308 0.00107 0.00000 -0.02632 -0.02613 0.29696 D20 0.24166 0.00460 0.00000 0.10202 0.10248 0.34414 D21 2.97746 0.00643 0.00000 0.00386 0.00410 2.98156 D22 -1.65570 0.00740 0.00000 0.06402 0.06350 -1.59220 D23 -1.53009 0.00048 0.00000 0.02615 0.02435 -1.50574 D24 -2.84963 -0.01481 0.00000 0.01402 0.01779 -2.83184 D25 -0.11384 -0.01298 0.00000 -0.08414 -0.08059 -0.19442 D26 1.53620 -0.01201 0.00000 -0.02397 -0.02119 1.51501 D27 1.66181 -0.01893 0.00000 -0.06184 -0.06034 1.60146 D28 -1.49717 0.00022 0.00000 0.11562 0.11606 -1.38111 D29 1.23863 0.00205 0.00000 0.01746 0.01769 1.25631 D30 2.88866 0.00302 0.00000 0.07763 0.07708 2.96574 D31 3.01427 -0.00390 0.00000 0.03976 0.03793 3.05220 D32 -0.59911 -0.00188 0.00000 -0.06071 -0.06096 -0.66008 D33 2.83983 -0.00200 0.00000 -0.04246 -0.04307 2.79677 D34 2.96432 -0.00390 0.00000 0.04512 0.04539 3.00971 D35 0.12008 -0.00402 0.00000 0.06337 0.06329 0.18336 D36 1.30755 0.00201 0.00000 -0.02287 -0.02158 1.28598 D37 -1.53669 0.00189 0.00000 -0.00461 -0.00368 -1.54036 D38 1.73143 -0.00160 0.00000 -0.03024 -0.02926 1.70217 D39 -1.11281 -0.00172 0.00000 -0.01199 -0.01136 -1.12417 D40 -1.15098 0.00438 0.00000 0.07042 0.06946 -1.08152 D41 0.76283 0.00644 0.00000 0.07884 0.07772 0.84054 D42 3.10117 -0.00697 0.00000 0.02034 0.02016 3.12133 D43 -1.26821 -0.00492 0.00000 0.02877 0.02841 -1.23980 D44 0.94523 -0.00100 0.00000 0.03692 0.03684 0.98207 D45 2.85903 0.00105 0.00000 0.04535 0.04510 2.90413 D46 0.33714 -0.00375 0.00000 -0.02554 -0.02617 0.31097 D47 -2.69111 -0.00088 0.00000 0.02362 0.02328 -2.66783 D48 -3.10489 -0.00235 0.00000 -0.03798 -0.03764 3.14066 D49 0.15004 0.00051 0.00000 0.01118 0.01182 0.16186 D50 1.14147 0.00345 0.00000 -0.07194 -0.07282 1.06865 D51 1.74422 0.01083 0.00000 0.03803 0.03955 1.78377 D52 -0.19733 0.00228 0.00000 -0.03119 -0.03076 -0.22808 D53 -3.05587 0.00086 0.00000 0.16421 0.16734 -2.88853 D54 -1.31003 0.00534 0.00000 -0.00648 -0.00629 -1.31632 D55 3.03160 -0.00320 0.00000 -0.07570 -0.07659 2.95501 D56 0.17306 -0.00463 0.00000 0.11969 0.12151 0.29457 D57 0.12767 -0.00177 0.00000 0.01322 0.01394 0.14161 D58 -3.08709 0.00298 0.00000 0.05131 0.05270 -3.03438 D59 -1.62925 -0.00583 0.00000 -0.01481 -0.01378 -1.64303 D60 1.43716 -0.00357 0.00000 -0.00147 -0.00159 1.43558 D61 0.17984 -0.00123 0.00000 0.03841 0.03777 0.21761 D62 -3.03693 0.00103 0.00000 0.05175 0.04996 -2.98697 D63 3.03242 -0.00152 0.00000 -0.14733 -0.14250 2.88993 D64 -0.18435 0.00074 0.00000 -0.13399 -0.13031 -0.31466 D65 -1.12183 -0.00102 0.00000 -0.11640 -0.11750 -1.23932 D66 2.36075 -0.00154 0.00000 0.11079 0.10712 2.46787 D67 -0.10972 0.00044 0.00000 -0.03307 -0.03264 -0.14236 D68 3.02388 0.00151 0.00000 -0.03627 -0.03679 2.98709 D69 3.10058 -0.00158 0.00000 -0.04484 -0.04342 3.05716 D70 -0.04900 -0.00052 0.00000 -0.04803 -0.04757 -0.09658 D71 -0.01673 0.00054 0.00000 0.01082 0.00999 -0.00674 D72 3.13092 -0.00026 0.00000 0.01328 0.01319 -3.13907 Item Value Threshold Converged? Maximum Force 0.039143 0.000450 NO RMS Force 0.007290 0.000300 NO Maximum Displacement 0.298844 0.001800 NO RMS Displacement 0.068258 0.001200 NO Predicted change in Energy=-1.902336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590705 -1.280048 2.265429 2 6 0 0.672722 -0.742823 2.814128 3 6 0 0.881085 0.720431 2.574897 4 6 0 -0.324591 1.527720 2.157224 5 6 0 -1.540491 0.930599 2.454535 6 6 0 -1.695227 -0.488530 2.322542 7 1 0 1.880271 1.219979 2.659120 8 1 0 1.427066 -1.340740 3.391221 9 1 0 0.201562 -0.684287 3.927533 10 1 0 -0.608097 -2.318890 1.910083 11 1 0 -0.212283 2.624693 2.131195 12 1 0 -2.449300 1.551547 2.497841 13 1 0 -2.702182 -0.879006 2.114616 14 1 0 0.795956 1.052662 3.713145 15 6 0 1.048459 2.141406 -0.032457 16 6 0 -0.275070 1.453324 0.207623 17 6 0 -0.088426 0.156376 -0.244874 18 6 0 1.352587 -0.063627 -0.466412 19 8 0 2.018080 1.183794 -0.321005 20 1 0 -1.246273 1.946180 0.232186 21 1 0 -0.823793 -0.634357 -0.377109 22 8 0 2.072142 -1.013216 -0.720792 23 8 0 1.397908 3.309275 0.018279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478489 0.000000 3 C 2.502769 1.497251 0.000000 4 C 2.822426 2.565449 1.509908 0.000000 5 C 2.413465 2.797849 2.433658 1.386853 0.000000 6 C 1.360048 2.431770 2.857036 2.443612 1.433629 7 H 3.537068 2.309717 1.120274 2.282110 3.439072 8 H 2.311383 1.122308 2.283179 3.580380 3.852630 9 H 1.935254 1.210408 2.065093 2.881633 2.795055 10 H 1.098074 2.223012 3.449220 3.864954 3.424174 11 H 3.925331 3.548210 2.240209 1.103014 2.176842 12 H 3.395044 3.887312 3.433389 2.151970 1.101538 13 H 2.154510 3.449324 3.950932 3.383354 2.177094 14 H 3.075751 2.011761 1.188795 1.975398 2.656686 15 C 4.435480 4.069767 2.974135 2.656422 3.788647 16 C 3.435916 3.537689 2.734559 1.951648 2.631188 17 C 2.935510 3.278018 3.034669 2.776046 3.161443 18 C 3.566373 3.418401 3.175943 3.496966 4.229694 19 O 4.423338 3.918023 3.145427 3.427538 4.520084 20 H 3.869418 4.192816 3.393584 2.174943 2.461058 21 H 2.730248 3.526375 3.668297 3.368475 3.313752 22 O 4.009921 3.811449 3.909694 4.525888 5.187700 23 O 5.483261 4.976160 3.674985 3.273534 4.497514 6 7 8 9 10 6 C 0.000000 7 H 3.976994 0.000000 8 H 3.408380 2.701601 0.000000 9 H 2.492414 2.837810 1.490108 0.000000 10 H 2.168454 4.390516 2.700452 2.719850 0.000000 11 H 3.453678 2.575016 4.472112 3.787802 4.964330 12 H 2.182034 4.345243 4.918299 3.751006 4.326173 13 H 1.099846 5.069625 4.346678 3.428748 2.549566 14 H 3.242691 1.521415 2.496059 1.848312 4.073053 15 C 4.471062 2.964039 4.897985 4.937944 5.139249 16 C 3.203206 3.272581 4.565015 4.316746 4.151973 17 C 3.096666 3.666088 4.214174 4.266121 3.322776 18 C 4.153068 3.419802 4.064222 4.584411 3.818144 19 O 4.855271 2.983530 4.528045 4.983928 4.913589 20 H 3.240210 4.024011 5.284893 4.761426 4.627465 21 H 2.840559 4.468693 4.445859 4.425358 2.848758 22 O 4.871370 4.055586 4.175170 5.021373 3.976175 23 O 5.412987 3.401746 5.744583 5.715072 6.267314 11 12 13 14 15 11 H 0.000000 12 H 2.508051 0.000000 13 H 4.298346 2.473540 0.000000 14 H 2.447527 3.501076 4.303905 0.000000 15 C 2.550378 4.357139 5.272581 3.908792 0.000000 16 C 2.253037 3.159434 3.868754 3.687317 1.510901 17 C 3.428357 3.878494 3.670276 4.153477 2.297383 18 C 4.052585 5.084282 4.875212 4.361723 2.267814 19 O 3.614415 5.295151 5.698093 4.217244 1.392999 20 H 2.266220 2.595419 3.693899 4.133539 2.318177 21 H 4.157757 3.960529 3.129998 4.711666 3.365854 22 O 5.156240 6.114004 5.554432 5.055323 3.387236 23 O 2.743316 4.902942 6.224714 4.371119 1.220085 16 17 18 19 20 16 C 0.000000 17 C 1.386241 0.000000 18 C 2.324807 1.474448 0.000000 19 O 2.368677 2.344941 1.421296 0.000000 20 H 1.089379 2.184398 3.358785 3.397537 0.000000 21 H 2.236386 1.087893 2.251741 3.374176 2.684940 22 O 3.529189 2.502498 1.218273 2.233742 4.547314 23 O 2.505844 3.495598 3.407850 2.239955 2.982529 21 22 23 21 H 0.000000 22 O 2.940764 0.000000 23 O 4.543624 4.436749 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197998 1.071036 -0.111012 2 6 0 1.649765 0.859111 1.245623 3 6 0 0.762350 -0.339694 1.376472 4 6 0 0.821493 -1.363593 0.268340 5 6 0 1.970297 -1.298993 -0.505894 6 6 0 2.544455 -0.027163 -0.834655 7 1 0 0.048919 -0.485255 2.227849 8 1 0 1.875837 1.502888 2.136700 9 1 0 2.688078 0.364283 1.622635 10 1 0 2.379215 2.100189 -0.448311 11 1 0 0.290535 -2.316205 0.433426 12 1 0 2.265129 -2.174113 -1.106414 13 1 0 3.129533 0.048554 -1.762886 14 1 0 1.486560 -0.962077 2.084563 15 6 0 -1.772783 -0.905042 -0.072306 16 6 0 -0.566280 -0.778643 -0.972970 17 6 0 -0.465068 0.577263 -1.243041 18 6 0 -1.354085 1.309686 -0.322605 19 8 0 -2.139489 0.358966 0.384045 20 1 0 -0.196901 -1.553197 -1.644068 21 1 0 0.182855 1.086727 -1.953078 22 8 0 -1.557237 2.475082 -0.031454 23 8 0 -2.413101 -1.863499 0.327644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551055 0.7760701 0.6164521 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.1943693885 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 -0.018937 -0.000517 -0.016004 Ang= -2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.614970686725E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0013 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 0.013314008 -0.007239884 -0.016637820 2 6 -0.040984466 0.007842626 0.063088907 3 6 -0.006825666 0.036313890 0.072587092 4 6 0.011946513 -0.026530441 0.034096515 5 6 -0.004123883 0.006181435 -0.018575337 6 6 0.003295639 0.002325540 -0.006742465 7 1 0.007490637 -0.011552037 -0.043554461 8 1 0.020111850 -0.009551722 -0.044462912 9 1 -0.000651925 0.001120340 -0.005745956 10 1 -0.001660758 -0.000973122 0.002909300 11 1 0.001895842 0.002084863 0.006142458 12 1 -0.000439170 -0.000997116 0.002623535 13 1 0.000044176 -0.000562305 0.002051295 14 1 -0.000617216 0.003219049 -0.001091604 15 6 -0.003440082 0.006217326 0.012485091 16 6 0.002659187 -0.015880420 -0.048490961 17 6 -0.002786172 -0.001702562 0.008949843 18 6 0.000992621 -0.000008911 -0.001239601 19 8 0.001410815 0.000045603 -0.005640670 20 1 -0.002464785 0.009697547 -0.010183878 21 1 0.000157655 0.000372774 0.000054576 22 8 0.000163630 -0.001056007 -0.001433393 23 8 0.000511551 0.000633535 -0.001189555 ------------------------------------------------------------------- Cartesian Forces: Max 0.072587092 RMS 0.018321964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027036054 RMS 0.006003351 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 --- -0.00558 0.00104 0.00214 0.00529 0.00725 Eigenvalues --- 0.00852 0.01125 0.01509 0.01516 0.01781 Eigenvalues --- 0.01951 0.02152 0.02389 0.02625 0.02762 Eigenvalues --- 0.03159 0.03363 0.03859 0.04417 0.04941 Eigenvalues --- 0.05213 0.06226 0.06992 0.08127 0.09134 Eigenvalues --- 0.09943 0.10950 0.11155 0.11419 0.11866 Eigenvalues --- 0.12919 0.13204 0.15900 0.17044 0.18140 Eigenvalues --- 0.18370 0.21973 0.23880 0.25724 0.30016 Eigenvalues --- 0.30653 0.31958 0.32744 0.34027 0.34982 Eigenvalues --- 0.35171 0.36220 0.36859 0.36929 0.38030 Eigenvalues --- 0.38266 0.41625 0.46256 0.47614 0.50708 Eigenvalues --- 0.56537 0.64936 0.71558 0.76397 0.87790 Eigenvalues --- 1.18804 1.20093 1.69256 Eigenvectors required to have negative eigenvalues: R12 D53 D56 D24 D63 1 0.36756 -0.26625 -0.24706 -0.23813 0.22351 D64 D65 D12 D18 D50 1 0.20244 0.19435 0.19007 0.17213 0.16936 RFO step: Lambda0=2.915697169D-02 Lambda=-5.67151391D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.08310870 RMS(Int)= 0.00574020 Iteration 2 RMS(Cart)= 0.00576952 RMS(Int)= 0.00230450 Iteration 3 RMS(Cart)= 0.00004475 RMS(Int)= 0.00230404 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00230404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79394 -0.00389 0.00000 -0.00937 -0.00946 2.78448 R2 2.57012 -0.00121 0.00000 0.00513 0.00629 2.57641 R3 2.07506 0.00001 0.00000 0.00132 0.00132 2.07637 R4 2.82939 0.00557 0.00000 0.01193 0.01237 2.84177 R5 2.12086 -0.00426 0.00000 -0.00848 -0.00848 2.11238 R6 2.28734 -0.00498 0.00000 -0.02946 -0.02946 2.25788 R7 2.85331 -0.01099 0.00000 0.00917 0.00913 2.86244 R8 2.11701 -0.00174 0.00000 -0.01230 -0.01230 2.10471 R9 2.24650 -0.00010 0.00000 -0.01116 -0.01116 2.23534 R10 2.62077 -0.00095 0.00000 0.01556 0.01395 2.63472 R11 2.08439 -0.00118 0.00000 0.00191 0.00183 2.08622 R12 3.68808 0.02704 0.00000 -0.12207 -0.12368 3.56440 R13 4.11005 0.01260 0.00000 0.07316 0.07146 4.18150 R14 2.70917 0.00119 0.00000 -0.01059 -0.01046 2.69871 R15 2.08161 -0.00010 0.00000 -0.00214 -0.00214 2.07947 R16 2.07841 -0.00023 0.00000 0.00032 0.00032 2.07873 R17 4.28254 0.00911 0.00000 0.06771 0.07038 4.35292 R18 2.85519 -0.00039 0.00000 0.00949 0.01099 2.86618 R19 2.63239 0.00310 0.00000 -0.00180 -0.00229 2.63010 R20 2.30563 0.00070 0.00000 0.00019 0.00019 2.30581 R21 2.61962 -0.00162 0.00000 0.01891 0.02041 2.64003 R22 2.05863 0.00068 0.00000 0.00004 0.00073 2.05936 R23 2.78630 0.00183 0.00000 -0.00582 -0.00650 2.77981 R24 2.05582 -0.00038 0.00000 -0.00245 -0.00245 2.05336 R25 2.68586 0.00183 0.00000 -0.00210 -0.00401 2.68185 R26 2.30220 0.00122 0.00000 0.00239 0.00239 2.30460 A1 2.05662 -0.00064 0.00000 -0.00804 -0.00934 2.04728 A2 2.06848 0.00080 0.00000 0.00921 0.00995 2.07844 A3 2.15473 0.00000 0.00000 -0.00161 -0.00115 2.15358 A4 1.99845 0.00147 0.00000 0.01085 0.00752 2.00596 A5 2.17927 -0.00213 0.00000 -0.07497 -0.07787 2.10140 A6 1.59712 0.00582 0.00000 0.04640 0.04722 1.64434 A7 2.10515 0.00122 0.00000 0.06803 0.06279 2.16793 A8 1.72529 0.00236 0.00000 -0.00389 -0.00516 1.72013 A9 1.38412 0.01114 0.00000 0.08645 0.08826 1.47238 A10 2.04384 -0.00502 0.00000 -0.03681 -0.03704 2.00680 A11 2.15065 0.00048 0.00000 -0.05473 -0.05523 2.09542 A12 1.68119 0.00493 0.00000 0.04709 0.04814 1.72933 A13 2.08815 0.00396 0.00000 0.08902 0.08682 2.17497 A14 1.62909 0.00525 0.00000 0.02322 0.02430 1.65339 A15 1.43767 0.00643 0.00000 0.00672 0.00648 1.44415 A16 1.99388 0.00674 0.00000 0.00385 0.00068 1.99456 A17 2.04537 -0.00343 0.00000 -0.03164 -0.03266 2.01271 A18 1.80872 0.00193 0.00000 0.02520 0.02877 1.83749 A19 2.32690 0.00080 0.00000 0.02906 0.02516 2.35206 A20 2.12061 -0.00094 0.00000 -0.02923 -0.03090 2.08971 A21 1.79260 -0.00797 0.00000 0.02062 0.01784 1.81043 A22 1.47168 -0.00509 0.00000 0.06410 0.06442 1.53611 A23 1.58255 0.00100 0.00000 0.06076 0.06034 1.64289 A24 2.09566 -0.00379 0.00000 -0.02429 -0.02698 2.06868 A25 2.08180 0.00412 0.00000 0.01428 0.01531 2.09711 A26 2.06301 -0.00041 0.00000 0.00144 0.00240 2.06542 A27 2.08553 -0.00033 0.00000 -0.00705 -0.00673 2.07880 A28 2.12818 -0.00032 0.00000 -0.00607 -0.00645 2.12174 A29 2.05744 0.00025 0.00000 0.00858 0.00832 2.06576 A30 1.90666 -0.00093 0.00000 0.00335 0.00591 1.91257 A31 2.31884 0.00122 0.00000 -0.00549 -0.00697 2.31187 A32 2.05700 -0.00018 0.00000 0.00318 0.00170 2.05870 A33 1.73513 -0.00001 0.00000 0.03642 0.03723 1.77236 A34 1.94460 0.00234 0.00000 0.05520 0.05684 2.00143 A35 1.82995 0.00221 0.00000 -0.01100 -0.01527 1.81468 A36 2.18769 -0.00590 0.00000 -0.05781 -0.06686 2.12083 A37 2.15396 0.00539 0.00000 -0.03100 -0.04103 2.11294 A38 1.89677 0.00008 0.00000 0.00116 0.00382 1.90059 A39 2.25067 -0.00014 0.00000 0.00283 0.00115 2.25182 A40 2.13402 0.00022 0.00000 -0.00180 -0.00347 2.13055 A41 1.88734 -0.00044 0.00000 0.00199 0.00144 1.88878 A42 2.38171 -0.00036 0.00000 -0.00015 0.00012 2.38183 A43 2.01408 0.00081 0.00000 -0.00183 -0.00156 2.01252 A44 1.87404 -0.00001 0.00000 0.00139 0.00079 1.87483 A45 1.31562 0.00828 0.00000 -0.02777 -0.03096 1.28466 D1 -0.64564 -0.00282 0.00000 -0.03755 -0.03592 -0.68156 D2 2.46867 0.02068 0.00000 0.12884 0.12039 2.58906 D3 1.10733 0.00267 0.00000 -0.01891 -0.01800 1.08933 D4 2.58078 -0.00491 0.00000 -0.03199 -0.02925 2.55153 D5 -0.58809 0.01859 0.00000 0.13439 0.12706 -0.46103 D6 -1.94943 0.00058 0.00000 -0.01336 -0.01133 -1.96076 D7 0.37591 0.00296 0.00000 0.08774 0.08716 0.46308 D8 -2.93531 0.00025 0.00000 0.05683 0.05713 -2.87817 D9 -2.85503 0.00521 0.00000 0.08243 0.08074 -2.77430 D10 0.11693 0.00249 0.00000 0.05151 0.05071 0.16764 D11 0.27449 0.00036 0.00000 -0.07969 -0.07820 0.19629 D12 -2.83137 0.01897 0.00000 0.00079 -0.00179 -2.83316 D13 1.96817 0.00806 0.00000 -0.03479 -0.03365 1.93452 D14 -2.84109 -0.02199 0.00000 -0.23591 -0.23883 -3.07992 D15 0.33623 -0.00338 0.00000 -0.15544 -0.16242 0.17382 D16 -1.14741 -0.01430 0.00000 -0.19102 -0.19428 -1.34169 D17 -1.39673 -0.00756 0.00000 -0.13189 -0.13025 -1.52698 D18 1.78060 0.01105 0.00000 -0.05142 -0.05384 1.72676 D19 0.29696 0.00013 0.00000 -0.08700 -0.08570 0.21125 D20 0.34414 0.00293 0.00000 0.14063 0.13993 0.48407 D21 2.98156 0.00715 0.00000 0.02531 0.02654 3.00811 D22 -1.59220 0.00831 0.00000 0.10018 0.10140 -1.49080 D23 -1.50574 0.00279 0.00000 0.01487 0.01425 -1.49149 D24 -2.83184 -0.01505 0.00000 0.06020 0.05635 -2.77549 D25 -0.19442 -0.01083 0.00000 -0.05512 -0.05703 -0.25145 D26 1.51501 -0.00967 0.00000 0.01975 0.01782 1.53283 D27 1.60146 -0.01519 0.00000 -0.06556 -0.06932 1.53214 D28 -1.38111 -0.00471 0.00000 0.08020 0.07940 -1.30171 D29 1.25631 -0.00049 0.00000 -0.03512 -0.03398 1.22233 D30 2.96574 0.00066 0.00000 0.03975 0.04087 3.00661 D31 3.05220 -0.00486 0.00000 -0.04556 -0.04627 3.00592 D32 -0.66008 -0.00149 0.00000 -0.08909 -0.08930 -0.74938 D33 2.79677 -0.00110 0.00000 -0.05870 -0.05829 2.73848 D34 3.00971 -0.00526 0.00000 0.03190 0.02947 3.03918 D35 0.18336 -0.00488 0.00000 0.06229 0.06048 0.24385 D36 1.28598 -0.00096 0.00000 -0.04608 -0.04447 1.24151 D37 -1.54036 -0.00057 0.00000 -0.01569 -0.01346 -1.55382 D38 1.70217 -0.00120 0.00000 -0.02011 -0.02155 1.68062 D39 -1.12417 -0.00081 0.00000 0.01028 0.00946 -1.11471 D40 -1.08152 0.00082 0.00000 0.08491 0.08380 -0.99772 D41 0.84054 0.00404 0.00000 0.10770 0.10628 0.94682 D42 3.12133 -0.00415 0.00000 0.06243 0.06332 -3.09854 D43 -1.23980 -0.00093 0.00000 0.08521 0.08579 -1.15400 D44 0.98207 -0.00219 0.00000 0.07277 0.07377 1.05584 D45 2.90413 0.00103 0.00000 0.09556 0.09625 3.00038 D46 0.31097 -0.00338 0.00000 -0.03311 -0.03267 0.27830 D47 -2.66783 -0.00072 0.00000 -0.00210 -0.00224 -2.67006 D48 3.14066 -0.00294 0.00000 -0.06083 -0.06069 3.07997 D49 0.16186 -0.00028 0.00000 -0.02982 -0.03025 0.13161 D50 1.06865 0.00004 0.00000 -0.15034 -0.14965 0.91900 D51 1.78377 0.00677 0.00000 0.06390 0.06554 1.84931 D52 -0.22808 0.00357 0.00000 -0.00583 -0.00540 -0.23348 D53 -2.88853 -0.00187 0.00000 0.19919 0.19552 -2.69301 D54 -1.31632 0.00334 0.00000 0.03196 0.03407 -1.28225 D55 2.95501 0.00014 0.00000 -0.03777 -0.03686 2.91814 D56 0.29457 -0.00530 0.00000 0.16724 0.16405 0.45862 D57 0.14161 -0.00282 0.00000 -0.00617 -0.00612 0.13549 D58 -3.03438 0.00006 0.00000 0.02008 0.01990 -3.01448 D59 -1.64303 -0.00485 0.00000 -0.04179 -0.04257 -1.68560 D60 1.43558 -0.00209 0.00000 -0.00192 -0.00257 1.43301 D61 0.21761 -0.00286 0.00000 0.01624 0.01595 0.23356 D62 -2.98697 -0.00010 0.00000 0.05611 0.05595 -2.93102 D63 2.88993 -0.00151 0.00000 -0.19330 -0.19296 2.69696 D64 -0.31466 0.00126 0.00000 -0.15343 -0.15296 -0.46762 D65 -1.23932 0.00102 0.00000 -0.13840 -0.13510 -1.37443 D66 2.46787 -0.00371 0.00000 0.09974 0.09471 2.56257 D67 -0.14236 0.00167 0.00000 -0.02236 -0.02273 -0.16510 D68 2.98709 0.00231 0.00000 -0.02242 -0.02244 2.96465 D69 3.05716 -0.00086 0.00000 -0.05921 -0.05959 2.99757 D70 -0.09658 -0.00021 0.00000 -0.05927 -0.05929 -0.15587 D71 -0.00674 0.00074 0.00000 0.01735 0.01756 0.01083 D72 -3.13907 0.00026 0.00000 0.01739 0.01733 -3.12174 Item Value Threshold Converged? Maximum Force 0.027036 0.000450 NO RMS Force 0.006003 0.000300 NO Maximum Displacement 0.310903 0.001800 NO RMS Displacement 0.085538 0.001200 NO Predicted change in Energy=-1.607917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519233 -1.221707 2.201317 2 6 0 0.701750 -0.668450 2.813089 3 6 0 0.865826 0.819228 2.667125 4 6 0 -0.358712 1.550931 2.157661 5 6 0 -1.567780 0.928490 2.465250 6 6 0 -1.663024 -0.488469 2.314897 7 1 0 1.863729 1.288440 2.823643 8 1 0 1.484948 -1.349429 3.228293 9 1 0 0.261335 -0.690613 3.923557 10 1 0 -0.487009 -2.227483 1.760101 11 1 0 -0.290706 2.652711 2.172843 12 1 0 -2.498821 1.514224 2.496480 13 1 0 -2.650855 -0.926948 2.110056 14 1 0 0.706513 1.136278 3.795544 15 6 0 1.091563 2.064444 0.004364 16 6 0 -0.260898 1.434664 0.277591 17 6 0 -0.134934 0.135566 -0.220616 18 6 0 1.287289 -0.141524 -0.474338 19 8 0 2.007779 1.073161 -0.334719 20 1 0 -1.186342 1.996803 0.154535 21 1 0 -0.907760 -0.607932 -0.395650 22 8 0 1.961865 -1.118877 -0.751840 23 8 0 1.484877 3.218955 0.039766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473485 0.000000 3 C 2.510135 1.503799 0.000000 4 C 2.777624 2.545548 1.514739 0.000000 5 C 2.406753 2.796779 2.444408 1.394234 0.000000 6 C 1.363377 2.423375 2.868661 2.425924 1.428094 7 H 3.516623 2.275901 1.113764 2.334883 3.468900 8 H 2.255600 1.117822 2.324069 3.599642 3.884624 9 H 1.964041 1.194821 2.055153 2.920166 2.844964 10 H 1.098770 2.225425 3.454751 3.801438 3.409614 11 H 3.881256 3.524910 2.223407 1.103981 2.165492 12 H 3.389868 3.886895 3.439910 2.167074 1.100407 13 H 2.153839 3.435263 3.965665 3.375806 2.177583 14 H 3.099050 2.054820 1.182891 1.997324 2.642966 15 C 4.268495 3.938222 2.948188 2.646446 3.797164 16 C 3.289949 3.431986 2.712589 1.886200 2.598077 17 C 2.802791 3.248053 3.131766 2.776605 3.145736 18 C 3.404327 3.380485 3.312018 3.535695 4.235272 19 O 4.252492 3.827220 3.221739 3.469942 4.543718 20 H 3.872099 4.211457 3.451258 2.212755 2.574138 21 H 2.696647 3.590290 3.816147 3.388442 3.313754 22 O 3.858439 3.807820 4.080058 4.580190 5.196130 23 O 5.329938 4.839063 3.611776 3.265977 4.521938 6 7 8 9 10 6 C 0.000000 7 H 3.981736 0.000000 8 H 3.388993 2.695473 0.000000 9 H 2.516308 2.773829 1.553917 0.000000 10 H 2.171400 4.361056 2.610590 2.757269 0.000000 11 H 3.430809 2.631799 4.503781 3.814127 4.901549 12 H 2.177684 4.380622 4.960491 3.810028 4.311613 13 H 1.100015 5.079234 4.305091 3.438821 2.548742 14 H 3.232155 1.518846 2.665798 1.884703 4.108822 15 C 4.409499 3.024361 4.712006 4.862066 4.898484 16 C 3.132893 3.319308 4.416537 4.252364 3.957308 17 C 3.025443 3.819854 4.089524 4.244263 3.103417 18 C 4.074868 3.640572 3.899690 4.549238 3.534413 19 O 4.788940 3.168966 4.340202 4.928882 4.637509 20 H 3.327306 4.114469 5.270773 4.850103 4.572909 21 H 2.816338 4.652013 4.405431 4.475395 2.728962 22 O 4.789792 4.311483 4.015229 4.993451 3.679109 23 O 5.369404 3.408869 5.571072 5.644964 6.042482 11 12 13 14 15 11 H 0.000000 12 H 2.505327 0.000000 13 H 4.288147 2.476239 0.000000 14 H 2.434578 3.479163 4.285988 0.000000 15 C 2.637997 4.405024 5.233360 3.922091 0.000000 16 C 2.253111 3.152475 3.827144 3.660726 1.516716 17 C 3.476914 3.856328 3.590380 4.223624 2.296841 18 C 4.159975 5.089390 4.775454 4.494661 2.265780 19 O 3.750450 5.340380 5.628519 4.330860 1.391787 20 H 2.303465 2.727671 3.810141 4.192893 2.283852 21 H 4.196392 3.924211 3.068992 4.818117 3.361383 22 O 5.277568 6.114124 5.431801 5.228799 3.385676 23 O 2.832552 4.981105 6.211191 4.364546 1.220183 16 17 18 19 20 16 C 0.000000 17 C 1.397044 0.000000 18 C 2.333806 1.471010 0.000000 19 O 2.377499 2.341649 1.419176 0.000000 20 H 1.089766 2.170345 3.329681 3.360788 0.000000 21 H 2.245859 1.086594 2.245432 3.366029 2.676744 22 O 3.538499 2.500478 1.219540 2.231844 4.521082 23 O 2.507586 3.492689 3.405315 2.240111 2.939770 21 22 23 21 H 0.000000 22 O 2.936440 0.000000 23 O 4.534244 4.435194 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007798 1.168057 -0.024284 2 6 0 1.544506 0.790510 1.322555 3 6 0 0.815636 -0.522722 1.397262 4 6 0 0.901037 -1.373772 0.147119 5 6 0 2.052893 -1.165797 -0.610418 6 6 0 2.500201 0.174529 -0.817529 7 1 0 0.180251 -0.758615 2.281066 8 1 0 1.630470 1.510910 2.172943 9 1 0 2.620466 0.417460 1.684136 10 1 0 2.022767 2.230049 -0.305791 11 1 0 0.482514 -2.391197 0.239087 12 1 0 2.412953 -1.948336 -1.295169 13 1 0 3.083549 0.396609 -1.723298 14 1 0 1.620278 -1.149045 1.996847 15 6 0 -1.700553 -0.945017 -0.079990 16 6 0 -0.487320 -0.756256 -0.970418 17 6 0 -0.464989 0.617511 -1.223392 18 6 0 -1.383915 1.288573 -0.291125 19 8 0 -2.133157 0.292481 0.387475 20 1 0 -0.234800 -1.475573 -1.749139 21 1 0 0.122296 1.169462 -1.952181 22 8 0 -1.635178 2.438281 0.028743 23 8 0 -2.313229 -1.937690 0.277885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2400705 0.7952622 0.6290042 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.1746074984 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999361 -0.028368 0.000591 -0.021751 Ang= -4.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.473330597583E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0010 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 0.011943313 -0.003643626 -0.020306802 2 6 -0.031183463 -0.001475423 0.059933441 3 6 -0.017130520 0.019259069 0.065608965 4 6 0.025283376 -0.012572059 0.015951342 5 6 -0.008087762 -0.007090969 -0.019916025 6 6 -0.004217111 0.008416338 -0.007604532 7 1 0.010317605 -0.003548905 -0.044586414 8 1 0.018919785 0.001533421 -0.038805103 9 1 0.000835131 -0.000633009 -0.004574602 10 1 -0.001455031 -0.001467502 0.004104480 11 1 0.001675120 0.003588603 0.004242608 12 1 0.000171553 0.000249300 0.003131124 13 1 -0.000409607 -0.000351260 0.002464041 14 1 -0.003341106 0.000006589 -0.001268765 15 6 -0.003757317 0.006417826 0.011169948 16 6 0.004577302 -0.008019946 -0.033600319 17 6 -0.001379669 -0.010119377 0.015443422 18 6 -0.001187282 -0.000827097 -0.000072391 19 8 0.002276361 0.001274275 -0.004142041 20 1 -0.004521302 0.008932986 -0.004954125 21 1 -0.000476460 0.000829645 -0.000263940 22 8 0.000080129 -0.001228861 -0.001724348 23 8 0.001066955 0.000469985 -0.000229962 ------------------------------------------------------------------- Cartesian Forces: Max 0.065608965 RMS 0.016056148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019596525 RMS 0.005383610 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 --- -0.01815 0.00092 0.00344 0.00496 0.00849 Eigenvalues --- 0.01042 0.01251 0.01452 0.01749 0.01791 Eigenvalues --- 0.01960 0.02273 0.02482 0.02596 0.02730 Eigenvalues --- 0.03214 0.03389 0.03758 0.03904 0.04849 Eigenvalues --- 0.05047 0.06072 0.06955 0.08065 0.09077 Eigenvalues --- 0.09945 0.10849 0.11043 0.11315 0.11811 Eigenvalues --- 0.12890 0.12911 0.15689 0.16714 0.17988 Eigenvalues --- 0.18190 0.21826 0.23839 0.25716 0.30051 Eigenvalues --- 0.30641 0.31858 0.32703 0.34037 0.34929 Eigenvalues --- 0.35154 0.36166 0.36834 0.36882 0.37959 Eigenvalues --- 0.38245 0.41587 0.46256 0.47480 0.50617 Eigenvalues --- 0.56176 0.64675 0.70864 0.76385 0.87675 Eigenvalues --- 1.18803 1.20079 1.68204 Eigenvectors required to have negative eigenvalues: R12 D53 D63 D56 D28 1 0.37958 -0.24592 0.23596 -0.22694 -0.21441 D50 D24 D65 D64 D20 1 0.18886 -0.18754 0.18182 0.17423 -0.16779 RFO step: Lambda0=7.988599041D-03 Lambda=-5.09454608D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.08325798 RMS(Int)= 0.00629257 Iteration 2 RMS(Cart)= 0.00644935 RMS(Int)= 0.00326645 Iteration 3 RMS(Cart)= 0.00005092 RMS(Int)= 0.00326612 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00326612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78448 0.00283 0.00000 0.00963 0.01127 2.79575 R2 2.57641 0.00556 0.00000 0.01696 0.01327 2.58968 R3 2.07637 -0.00035 0.00000 0.00140 0.00140 2.07777 R4 2.84177 0.00074 0.00000 0.00104 0.00217 2.84394 R5 2.11238 -0.00209 0.00000 -0.00854 -0.00854 2.10384 R6 2.25788 -0.00455 0.00000 -0.02861 -0.02861 2.22928 R7 2.86244 -0.01390 0.00000 -0.00896 -0.00892 2.85353 R8 2.10471 0.00148 0.00000 0.00128 0.00128 2.10599 R9 2.23534 -0.00076 0.00000 -0.02340 -0.02340 2.21194 R10 2.63472 0.00540 0.00000 0.02005 0.02294 2.65766 R11 2.08622 0.00208 0.00000 -0.00170 -0.00171 2.08451 R12 3.56440 0.00631 0.00000 -0.05315 -0.05349 3.51091 R13 4.18150 0.00577 0.00000 0.02894 0.02764 4.20915 R14 2.69871 -0.00277 0.00000 -0.02379 -0.02605 2.67265 R15 2.07947 0.00008 0.00000 -0.00283 -0.00283 2.07663 R16 2.07873 0.00005 0.00000 0.00074 0.00074 2.07947 R17 4.35292 0.00733 0.00000 0.01660 0.01764 4.37055 R18 2.86618 -0.00134 0.00000 0.00732 0.00756 2.87374 R19 2.63010 0.00360 0.00000 0.00617 0.00598 2.63607 R20 2.30581 0.00078 0.00000 0.00071 0.00071 2.30652 R21 2.64003 0.00192 0.00000 0.01794 0.01844 2.65847 R22 2.05936 0.00422 0.00000 0.01264 0.01369 2.07305 R23 2.77981 0.00024 0.00000 -0.00554 -0.00565 2.77416 R24 2.05336 -0.00019 0.00000 -0.00085 -0.00085 2.05251 R25 2.68185 0.00429 0.00000 0.00081 0.00036 2.68221 R26 2.30460 0.00142 0.00000 0.00253 0.00253 2.30713 A1 2.04728 0.00157 0.00000 0.01897 0.02224 2.06952 A2 2.07844 -0.00077 0.00000 -0.00563 -0.00749 2.07095 A3 2.15358 -0.00064 0.00000 -0.01304 -0.01428 2.13930 A4 2.00596 -0.00256 0.00000 -0.03052 -0.03185 1.97411 A5 2.10140 0.00464 0.00000 0.08893 0.07858 2.17998 A6 1.64434 0.00609 0.00000 0.01786 0.02058 1.66491 A7 2.16793 -0.00457 0.00000 -0.07824 -0.08005 2.08789 A8 1.72013 0.00367 0.00000 0.07321 0.07446 1.79459 A9 1.47238 0.00884 0.00000 0.05993 0.06175 1.53413 A10 2.00680 -0.00056 0.00000 -0.00824 -0.01151 1.99528 A11 2.09542 0.00485 0.00000 0.10373 0.09249 2.18790 A12 1.72933 0.00342 0.00000 -0.00173 -0.00245 1.72688 A13 2.17497 -0.00611 0.00000 -0.11349 -0.11241 2.06256 A14 1.65339 0.00430 0.00000 0.07075 0.07208 1.72547 A15 1.44415 0.00716 0.00000 0.07416 0.07924 1.52339 A16 1.99456 0.00696 0.00000 0.01365 0.01170 2.00626 A17 2.01271 -0.00374 0.00000 -0.04073 -0.04048 1.97223 A18 1.83749 -0.00098 0.00000 0.02138 0.02298 1.86047 A19 2.35206 -0.00058 0.00000 0.02003 0.01575 2.36782 A20 2.08971 0.00123 0.00000 -0.01986 -0.02267 2.06704 A21 1.81043 -0.00944 0.00000 0.00109 0.00305 1.81349 A22 1.53611 -0.00710 0.00000 0.04620 0.04891 1.58502 A23 1.64289 0.00304 0.00000 0.04968 0.04925 1.69214 A24 2.06868 -0.00330 0.00000 -0.03513 -0.03227 2.03641 A25 2.09711 0.00302 0.00000 0.02334 0.02169 2.11879 A26 2.06542 0.00016 0.00000 0.01326 0.01259 2.07801 A27 2.07880 -0.00267 0.00000 -0.00832 -0.01286 2.06594 A28 2.12174 0.00119 0.00000 -0.00773 -0.00546 2.11627 A29 2.06576 0.00105 0.00000 0.01105 0.01263 2.07840 A30 1.91257 -0.00231 0.00000 -0.00039 -0.00003 1.91254 A31 2.31187 0.00221 0.00000 0.00276 0.00249 2.31436 A32 2.05870 0.00011 0.00000 -0.00220 -0.00247 2.05623 A33 1.77236 -0.00077 0.00000 0.01834 0.01852 1.79089 A34 2.00143 -0.00560 0.00000 0.02482 0.02503 2.02646 A35 1.81468 0.00414 0.00000 -0.00056 -0.00139 1.81329 A36 2.12083 -0.00516 0.00000 -0.08944 -0.08980 2.03103 A37 2.11294 0.00547 0.00000 0.02292 0.01979 2.13272 A38 1.90059 -0.00121 0.00000 0.00072 0.00095 1.90154 A39 2.25182 -0.00016 0.00000 0.00076 -0.00063 2.25119 A40 2.13055 0.00144 0.00000 0.00006 -0.00139 2.12916 A41 1.88878 -0.00018 0.00000 0.00401 0.00400 1.89278 A42 2.38183 -0.00061 0.00000 -0.00351 -0.00352 2.37831 A43 2.01252 0.00079 0.00000 -0.00042 -0.00043 2.01209 A44 1.87483 0.00099 0.00000 0.00297 0.00283 1.87766 A45 1.28466 0.00229 0.00000 0.01092 0.00912 1.29378 D1 -0.68156 -0.00263 0.00000 -0.01213 -0.01174 -0.69330 D2 2.58906 0.01797 0.00000 0.15590 0.16674 2.75580 D3 1.08933 0.00402 0.00000 0.07312 0.07471 1.16404 D4 2.55153 -0.00437 0.00000 -0.01494 -0.01684 2.53469 D5 -0.46103 0.01623 0.00000 0.15309 0.16164 -0.29939 D6 -1.96076 0.00228 0.00000 0.07031 0.06961 -1.89115 D7 0.46308 0.00221 0.00000 0.07832 0.07948 0.54256 D8 -2.87817 -0.00019 0.00000 0.05036 0.05034 -2.82783 D9 -2.77430 0.00403 0.00000 0.08178 0.08529 -2.68901 D10 0.16764 0.00163 0.00000 0.05383 0.05615 0.22379 D11 0.19629 0.00111 0.00000 -0.08171 -0.08322 0.11307 D12 -2.83316 0.01843 0.00000 0.09385 0.10220 -2.73097 D13 1.93452 0.00754 0.00000 -0.00466 -0.00595 1.92856 D14 -3.07992 -0.01960 0.00000 -0.24282 -0.23821 2.96505 D15 0.17382 -0.00228 0.00000 -0.06726 -0.05280 0.12102 D16 -1.34169 -0.01317 0.00000 -0.16577 -0.16095 -1.50263 D17 -1.52698 -0.00698 0.00000 -0.13111 -0.13406 -1.66104 D18 1.72676 0.01034 0.00000 0.04445 0.05136 1.77811 D19 0.21125 -0.00056 0.00000 -0.05406 -0.05679 0.15446 D20 0.48407 0.00059 0.00000 0.11302 0.11327 0.59734 D21 3.00811 0.00753 0.00000 0.03785 0.03572 3.04382 D22 -1.49080 0.00912 0.00000 0.09204 0.08913 -1.40167 D23 -1.49149 0.00420 0.00000 -0.00030 -0.00400 -1.49549 D24 -2.77549 -0.01680 0.00000 -0.05534 -0.04346 -2.81895 D25 -0.25145 -0.00986 0.00000 -0.13051 -0.12102 -0.37247 D26 1.53283 -0.00827 0.00000 -0.07632 -0.06760 1.46523 D27 1.53214 -0.01319 0.00000 -0.16866 -0.16073 1.37141 D28 -1.30171 -0.00525 0.00000 0.08147 0.08267 -1.21904 D29 1.22233 0.00168 0.00000 0.00630 0.00511 1.22744 D30 3.00661 0.00327 0.00000 0.06049 0.05853 3.06514 D31 3.00592 -0.00164 0.00000 -0.03185 -0.03460 2.97132 D32 -0.74938 -0.00013 0.00000 -0.05002 -0.04919 -0.79857 D33 2.73848 0.00024 0.00000 -0.05716 -0.05784 2.68064 D34 3.03918 -0.00564 0.00000 0.03592 0.03863 3.07780 D35 0.24385 -0.00526 0.00000 0.02878 0.02998 0.27383 D36 1.24151 -0.00373 0.00000 -0.01746 -0.01398 1.22753 D37 -1.55382 -0.00336 0.00000 -0.02460 -0.02262 -1.57645 D38 1.68062 -0.00217 0.00000 0.01035 0.01160 1.69222 D39 -1.11471 -0.00180 0.00000 0.00321 0.00296 -1.11175 D40 -0.99772 0.00132 0.00000 0.05421 0.05362 -0.94410 D41 0.94682 0.00349 0.00000 0.07400 0.07363 1.02045 D42 -3.09854 -0.00175 0.00000 0.02884 0.02829 -3.07025 D43 -1.15400 0.00043 0.00000 0.04863 0.04830 -1.10571 D44 1.05584 -0.00182 0.00000 0.03302 0.03437 1.09021 D45 3.00038 0.00036 0.00000 0.05281 0.05438 3.05476 D46 0.27830 -0.00387 0.00000 -0.04894 -0.04958 0.22872 D47 -2.67006 -0.00158 0.00000 -0.01982 -0.01908 -2.68915 D48 3.07997 -0.00365 0.00000 -0.03968 -0.03904 3.04093 D49 0.13161 -0.00136 0.00000 -0.01055 -0.00854 0.12307 D50 0.91900 -0.00350 0.00000 -0.11559 -0.11504 0.80396 D51 1.84931 0.00043 0.00000 0.06232 0.06282 1.91213 D52 -0.23348 0.00533 0.00000 0.02798 0.02812 -0.20537 D53 -2.69301 -0.00303 0.00000 0.09387 0.09081 -2.60219 D54 -1.28225 -0.00120 0.00000 0.04053 0.04161 -1.24064 D55 2.91814 0.00370 0.00000 0.00619 0.00691 2.92505 D56 0.45862 -0.00466 0.00000 0.07208 0.06961 0.52823 D57 0.13549 -0.00394 0.00000 -0.02226 -0.02254 0.11295 D58 -3.01448 -0.00256 0.00000 -0.00403 -0.00486 -3.01935 D59 -1.68560 -0.00349 0.00000 -0.05299 -0.05340 -1.73900 D60 1.43301 -0.00013 0.00000 0.02424 0.02424 1.45725 D61 0.23356 -0.00441 0.00000 -0.02091 -0.02095 0.21261 D62 -2.93102 -0.00106 0.00000 0.05631 0.05669 -2.87433 D63 2.69696 -0.00133 0.00000 -0.14160 -0.14314 2.55382 D64 -0.46762 0.00202 0.00000 -0.06437 -0.06550 -0.53312 D65 -1.37443 0.00087 0.00000 -0.06355 -0.06275 -1.43718 D66 2.56257 -0.00732 0.00000 0.03347 0.03257 2.59514 D67 -0.16510 0.00303 0.00000 0.00836 0.00814 -0.15696 D68 2.96465 0.00299 0.00000 0.01781 0.01798 2.98262 D69 2.99757 -0.00003 0.00000 -0.06245 -0.06303 2.93454 D70 -0.15587 -0.00006 0.00000 -0.05301 -0.05319 -0.20906 D71 0.01083 0.00081 0.00000 0.00959 0.00990 0.02072 D72 -3.12174 0.00085 0.00000 0.00242 0.00241 -3.11933 Item Value Threshold Converged? Maximum Force 0.019597 0.000450 NO RMS Force 0.005384 0.000300 NO Maximum Displacement 0.328551 0.001800 NO RMS Displacement 0.083148 0.001200 NO Predicted change in Energy=-2.741536D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488722 -1.154519 2.162320 2 6 0 0.724442 -0.623947 2.822235 3 6 0 0.826583 0.875919 2.752729 4 6 0 -0.388383 1.555569 2.167838 5 6 0 -1.615108 0.933910 2.462069 6 6 0 -1.667386 -0.471259 2.310316 7 1 0 1.771065 1.462302 2.830735 8 1 0 1.625644 -1.225723 3.077470 9 1 0 0.342213 -0.809613 3.922727 10 1 0 -0.426399 -2.121863 1.643395 11 1 0 -0.332157 2.656108 2.217124 12 1 0 -2.554530 1.503589 2.485500 13 1 0 -2.635499 -0.951108 2.102004 14 1 0 0.645221 1.123189 3.882352 15 6 0 1.133949 1.989600 0.048383 16 6 0 -0.243217 1.405412 0.321723 17 6 0 -0.162443 0.096896 -0.188524 18 6 0 1.242840 -0.217726 -0.473621 19 8 0 2.006272 0.970775 -0.334938 20 1 0 -1.099447 2.060313 0.118237 21 1 0 -0.964849 -0.600477 -0.411058 22 8 0 1.878534 -1.212482 -0.784912 23 8 0 1.572773 3.127597 0.094843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479446 0.000000 3 C 2.490239 1.504946 0.000000 4 C 2.711951 2.533162 1.510021 0.000000 5 C 2.391679 2.833749 2.459614 1.406373 0.000000 6 C 1.370399 2.450758 2.868884 2.400871 1.414306 7 H 3.521529 2.334080 1.114440 2.260829 3.446923 8 H 2.305019 1.113304 2.271752 3.552369 3.942741 9 H 1.976979 1.179683 2.108205 3.034385 3.000750 10 H 1.099510 2.226623 3.433261 3.714835 3.379498 11 H 3.814236 3.498760 2.190576 1.103075 2.161464 12 H 3.381944 3.923194 3.449247 2.189932 1.098907 13 H 2.157235 3.451806 3.968309 3.367090 2.173508 14 H 3.071203 2.045143 1.170506 2.048133 2.676213 15 C 4.121563 3.833091 2.940790 2.645367 3.807581 16 C 3.162486 3.362621 2.708251 1.857892 2.585629 17 C 2.683089 3.220381 3.199377 2.780507 3.136315 18 C 3.289996 3.361015 3.432005 3.575300 4.255867 19 O 4.120458 3.762177 3.306713 3.512869 4.575915 20 H 3.858290 4.224148 3.471732 2.227384 2.651082 21 H 2.675058 3.648074 3.924095 3.410506 3.321451 22 O 3.780667 3.832729 4.240627 4.638939 5.230240 23 O 5.182735 4.715126 3.562472 3.258023 4.536365 6 7 8 9 10 6 C 0.000000 7 H 3.979000 0.000000 8 H 3.464360 2.703240 0.000000 9 H 2.598622 2.897527 1.592106 0.000000 10 H 2.170099 4.368623 2.659045 2.740095 0.000000 11 H 3.401756 2.495042 4.431906 3.921107 4.813217 12 H 2.172035 4.339546 5.027269 3.975883 4.287422 13 H 1.100406 5.076751 4.379987 3.493110 2.541872 14 H 3.218961 1.577473 2.669542 1.956826 4.085543 15 C 4.361152 2.902662 4.444709 4.844892 4.677914 16 C 3.082961 3.218029 4.243778 4.268055 3.771212 17 C 2.971844 3.836498 3.951366 4.240144 2.889375 18 C 4.035343 3.744367 3.711178 4.526514 3.300583 19 O 4.751062 3.212228 4.076029 4.905771 4.404100 20 H 3.396560 3.994384 5.194344 4.978855 4.502188 21 H 2.813562 4.716938 4.389922 4.531428 2.612532 22 O 4.764808 4.498769 3.870674 4.968344 3.469346 23 O 5.325290 3.208992 5.277334 5.627486 5.826794 11 12 13 14 15 11 H 0.000000 12 H 2.517790 0.000000 13 H 4.281430 2.485792 0.000000 14 H 2.465379 3.512023 4.270301 0.000000 15 C 2.701321 4.447541 5.203255 3.960915 0.000000 16 C 2.272597 3.167607 3.800737 3.680632 1.520716 17 C 3.516463 3.853734 3.529991 4.275235 2.306314 18 C 4.240241 5.112664 4.713088 4.596706 2.270822 19 O 3.849885 5.388847 5.583759 4.434099 1.394950 20 H 2.312797 2.833926 3.919623 4.253308 2.235607 21 H 4.232373 3.917170 3.038008 4.898645 3.365195 22 O 5.372649 6.142043 5.364615 5.362814 3.391477 23 O 2.890525 5.038578 6.194682 4.384430 1.220558 16 17 18 19 20 16 C 0.000000 17 C 1.406801 0.000000 18 C 2.339981 1.468021 0.000000 19 O 2.383341 2.342739 1.419365 0.000000 20 H 1.097011 2.197063 3.320552 3.322341 0.000000 21 H 2.254176 1.086143 2.241496 3.361873 2.716261 22 O 3.546806 2.497146 1.220880 2.232802 4.516109 23 O 2.513010 3.503773 3.409281 2.241543 2.877569 21 22 23 21 H 0.000000 22 O 2.932430 0.000000 23 O 4.538061 4.438890 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 1.834812 1.239384 0.059414 2 6 0 1.437534 0.759343 1.401238 3 6 0 0.895407 -0.644519 1.389720 4 6 0 1.003611 -1.342042 0.054835 5 6 0 2.143294 -1.007978 -0.698431 6 6 0 2.463916 0.366506 -0.789295 7 1 0 0.213173 -1.078692 2.156549 8 1 0 1.252617 1.413516 2.282889 9 1 0 2.539074 0.611378 1.796672 10 1 0 1.688332 2.301229 -0.185438 11 1 0 0.691601 -2.399329 0.094449 12 1 0 2.567374 -1.704831 -1.434739 13 1 0 3.033319 0.726546 -1.659377 14 1 0 1.773079 -1.183070 1.946262 15 6 0 -1.616310 -1.008484 -0.095895 16 6 0 -0.411641 -0.728559 -0.980762 17 6 0 -0.465367 0.660806 -1.194934 18 6 0 -1.438951 1.248937 -0.266859 19 8 0 -2.138466 0.195324 0.377482 20 1 0 -0.230761 -1.439180 -1.796686 21 1 0 0.055190 1.258303 -1.937715 22 8 0 -1.771079 2.375581 0.066176 23 8 0 -2.173057 -2.041683 0.239212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2295214 0.8071184 0.6370892 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8645205461 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 -0.023963 0.002916 -0.028357 Ang= -4.27 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) = 0.233273309057E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021554963 -0.006314332 -0.025223842 2 6 -0.021983526 -0.003668923 0.046809721 3 6 -0.021109105 0.018536677 0.056612745 4 6 0.019810930 -0.003201785 0.003402679 5 6 -0.005397083 -0.010341673 -0.018279784 6 6 -0.005696310 0.008955298 -0.006838372 7 1 0.010263134 -0.010901416 -0.036373996 8 1 0.010666218 -0.000238863 -0.036255728 9 1 0.000438871 0.003592436 -0.003361312 10 1 -0.001468122 -0.003064054 0.005578749 11 1 0.000094165 0.005912720 0.001932703 12 1 0.000799988 0.001535507 0.003055670 13 1 -0.000286291 -0.000822892 0.003255079 14 1 -0.003329457 0.001581444 -0.001950902 15 6 -0.001787038 0.001150159 0.007965421 16 6 0.005327028 0.004755985 -0.015648045 17 6 -0.002542160 -0.013157654 0.021776664 18 6 -0.001715441 0.000706151 0.000055981 19 8 0.000806106 0.002364986 -0.002050977 20 1 -0.004527365 0.002532311 -0.003451350 21 1 -0.000652905 0.001447671 -0.000316490 22 8 -0.000144713 -0.000610514 -0.001097786 23 8 0.000878112 -0.000749239 0.000403173 ------------------------------------------------------------------- Cartesian Forces: Max 0.056612745 RMS 0.013760486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018280602 RMS 0.005444933 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 --- -0.02226 0.00089 0.00254 0.00461 0.00848 Eigenvalues --- 0.00997 0.01129 0.01450 0.01728 0.01770 Eigenvalues --- 0.01939 0.02192 0.02457 0.02548 0.02712 Eigenvalues --- 0.02926 0.03281 0.03665 0.04707 0.04984 Eigenvalues --- 0.05088 0.05936 0.06905 0.08025 0.09027 Eigenvalues --- 0.09928 0.10780 0.11003 0.11201 0.11721 Eigenvalues --- 0.12563 0.12900 0.15528 0.16467 0.17898 Eigenvalues --- 0.18102 0.21705 0.23815 0.25706 0.30108 Eigenvalues --- 0.30658 0.31778 0.32674 0.34067 0.34898 Eigenvalues --- 0.35134 0.36106 0.36811 0.36874 0.37890 Eigenvalues --- 0.38234 0.41639 0.46223 0.47410 0.50465 Eigenvalues --- 0.55919 0.64447 0.70322 0.76384 0.87522 Eigenvalues --- 1.18804 1.20066 1.67571 Eigenvectors required to have negative eigenvalues: R12 D63 D53 D56 D50 1 -0.40019 -0.26141 0.25150 0.22368 -0.19540 D28 D65 D20 D64 D24 1 0.18269 -0.17659 0.16873 -0.16115 0.14225 RFO step: Lambda0=1.751437576D-05 Lambda=-4.58995877D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.05599583 RMS(Int)= 0.00561029 Iteration 2 RMS(Cart)= 0.00625228 RMS(Int)= 0.00306756 Iteration 3 RMS(Cart)= 0.00004715 RMS(Int)= 0.00306712 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00306712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79575 -0.00301 0.00000 -0.00352 -0.00398 2.79177 R2 2.58968 0.00891 0.00000 0.01496 0.01652 2.60620 R3 2.07777 -0.00002 0.00000 -0.00180 -0.00180 2.07598 R4 2.84394 0.00089 0.00000 0.01949 0.02081 2.86475 R5 2.10384 0.00045 0.00000 -0.00107 -0.00107 2.10277 R6 2.22928 -0.00384 0.00000 -0.03859 -0.03859 2.19069 R7 2.85353 -0.00930 0.00000 -0.02462 -0.02359 2.82993 R8 2.10599 0.00042 0.00000 -0.01037 -0.01037 2.09562 R9 2.21194 -0.00103 0.00000 -0.03211 -0.03211 2.17983 R10 2.65766 0.00406 0.00000 0.00923 0.00633 2.66399 R11 2.08451 0.00641 0.00000 0.00705 0.00712 2.09163 R12 3.51091 -0.01405 0.00000 0.06612 0.06644 3.57735 R13 4.20915 -0.00052 0.00000 0.02957 0.02871 4.23785 R14 2.67265 0.00038 0.00000 -0.00501 -0.00567 2.66698 R15 2.07663 0.00018 0.00000 -0.00176 -0.00176 2.07488 R16 2.07947 -0.00001 0.00000 -0.00061 -0.00061 2.07886 R17 4.37055 0.00579 0.00000 0.00880 0.00914 4.37969 R18 2.87374 -0.00299 0.00000 -0.00391 -0.00408 2.86966 R19 2.63607 0.00070 0.00000 0.01127 0.01115 2.64722 R20 2.30652 -0.00037 0.00000 0.00063 0.00063 2.30715 R21 2.65847 0.00038 0.00000 0.00141 0.00142 2.65988 R22 2.07305 0.00469 0.00000 0.00897 0.00942 2.08247 R23 2.77416 -0.00079 0.00000 0.00104 0.00123 2.77539 R24 2.05251 -0.00038 0.00000 0.00040 0.00040 2.05291 R25 2.68221 0.00356 0.00000 -0.00050 -0.00039 2.68182 R26 2.30713 0.00070 0.00000 0.00204 0.00204 2.30917 A1 2.06952 -0.00181 0.00000 -0.01279 -0.01383 2.05569 A2 2.07095 0.00059 0.00000 0.00514 0.00570 2.07665 A3 2.13930 0.00123 0.00000 0.00569 0.00565 2.14495 A4 1.97411 0.00186 0.00000 0.02740 0.02526 1.99937 A5 2.17998 -0.00791 0.00000 -0.11383 -0.11606 2.06392 A6 1.66491 0.00744 0.00000 0.05577 0.05482 1.71973 A7 2.08789 0.00102 0.00000 0.03035 0.01790 2.10579 A8 1.79459 -0.00081 0.00000 0.00050 -0.00062 1.79397 A9 1.53413 0.00857 0.00000 0.11056 0.11466 1.64879 A10 1.99528 -0.00158 0.00000 -0.05359 -0.05286 1.94242 A11 2.18790 -0.00574 0.00000 -0.09850 -0.09898 2.08892 A12 1.72688 0.00609 0.00000 0.06184 0.06472 1.79160 A13 2.06256 0.00306 0.00000 0.10134 0.08357 2.14613 A14 1.72547 0.00193 0.00000 0.04743 0.04712 1.77259 A15 1.52339 0.00632 0.00000 0.06689 0.06621 1.58960 A16 2.00626 0.00545 0.00000 0.04416 0.04584 2.05210 A17 1.97223 -0.00204 0.00000 -0.01453 -0.01583 1.95640 A18 1.86047 -0.00393 0.00000 0.00332 0.00453 1.86500 A19 2.36782 -0.00317 0.00000 -0.00327 -0.00339 2.36443 A20 2.06704 0.00294 0.00000 -0.00483 -0.00460 2.06244 A21 1.81349 -0.00908 0.00000 -0.05363 -0.05606 1.75742 A22 1.58502 -0.00682 0.00000 -0.03009 -0.03228 1.55274 A23 1.69214 0.00403 0.00000 0.01397 0.01394 1.70609 A24 2.03641 -0.00270 0.00000 -0.01476 -0.01761 2.01879 A25 2.11879 0.00173 0.00000 0.01450 0.01597 2.13476 A26 2.07801 0.00078 0.00000 0.00561 0.00646 2.08447 A27 2.06594 -0.00099 0.00000 -0.00910 -0.00695 2.05899 A28 2.11627 -0.00022 0.00000 -0.00352 -0.00469 2.11158 A29 2.07840 0.00085 0.00000 0.01034 0.00951 2.08791 A30 1.91254 -0.00246 0.00000 -0.00557 -0.00603 1.90651 A31 2.31436 0.00227 0.00000 0.01153 0.01169 2.32605 A32 2.05623 0.00019 0.00000 -0.00613 -0.00598 2.05025 A33 1.79089 -0.00051 0.00000 -0.01150 -0.01202 1.77887 A34 2.02646 -0.01356 0.00000 -0.00535 -0.00507 2.02139 A35 1.81329 0.00533 0.00000 0.01518 0.01518 1.82847 A36 2.03103 -0.00343 0.00000 -0.04373 -0.04414 1.98689 A37 2.13272 0.00423 0.00000 0.05002 0.05026 2.18299 A38 1.90154 -0.00264 0.00000 -0.00439 -0.00541 1.89613 A39 2.25119 -0.00014 0.00000 -0.00249 -0.00345 2.24774 A40 2.12916 0.00261 0.00000 0.00297 0.00199 2.13115 A41 1.89278 0.00046 0.00000 0.00606 0.00617 1.89895 A42 2.37831 -0.00073 0.00000 -0.00731 -0.00736 2.37095 A43 2.01209 0.00027 0.00000 0.00125 0.00120 2.01329 A44 1.87766 0.00089 0.00000 0.00203 0.00175 1.87941 A45 1.29378 -0.00386 0.00000 0.03748 0.03749 1.33127 D1 -0.69330 -0.00207 0.00000 -0.02114 -0.02103 -0.71433 D2 2.75580 0.01580 0.00000 0.17388 0.16242 2.91822 D3 1.16404 0.00096 0.00000 0.01191 0.01246 1.17651 D4 2.53469 -0.00225 0.00000 0.00341 0.00565 2.54034 D5 -0.29939 0.01562 0.00000 0.19843 0.18910 -0.11029 D6 -1.89115 0.00079 0.00000 0.03647 0.03915 -1.85200 D7 0.54256 0.00171 0.00000 0.04504 0.04466 0.58722 D8 -2.82783 0.00008 0.00000 0.03502 0.03556 -2.79227 D9 -2.68901 0.00185 0.00000 0.01939 0.01680 -2.67221 D10 0.22379 0.00022 0.00000 0.00936 0.00770 0.23149 D11 0.11307 0.00235 0.00000 -0.01243 -0.00976 0.10330 D12 -2.73097 0.01828 0.00000 0.16601 0.15642 -2.57455 D13 1.92856 0.00718 0.00000 0.05773 0.05857 1.98713 D14 2.96505 -0.01623 0.00000 -0.22422 -0.22396 2.74110 D15 0.12102 -0.00030 0.00000 -0.04578 -0.05777 0.06325 D16 -1.50263 -0.01141 0.00000 -0.15406 -0.15562 -1.65826 D17 -1.66104 -0.00629 0.00000 -0.08466 -0.08087 -1.74191 D18 1.77811 0.00964 0.00000 0.09378 0.08532 1.86343 D19 0.15446 -0.00147 0.00000 -0.01451 -0.01254 0.14192 D20 0.59734 -0.00009 0.00000 0.03403 0.03415 0.63150 D21 3.04382 0.00889 0.00000 0.06204 0.06405 3.10787 D22 -1.40167 0.01068 0.00000 0.07389 0.07584 -1.32582 D23 -1.49549 0.00801 0.00000 0.02853 0.03040 -1.46508 D24 -2.81895 -0.01633 0.00000 -0.16495 -0.17270 -2.99165 D25 -0.37247 -0.00736 0.00000 -0.13694 -0.14280 -0.51527 D26 1.46523 -0.00557 0.00000 -0.12509 -0.13101 1.33422 D27 1.37141 -0.00823 0.00000 -0.17046 -0.17646 1.19495 D28 -1.21904 -0.00752 0.00000 -0.04518 -0.04564 -1.26467 D29 1.22744 0.00146 0.00000 -0.01717 -0.01574 1.21171 D30 3.06514 0.00325 0.00000 -0.00532 -0.00395 3.06119 D31 2.97132 0.00058 0.00000 -0.05069 -0.04939 2.92193 D32 -0.79857 0.00158 0.00000 -0.00759 -0.00822 -0.80679 D33 2.68064 0.00209 0.00000 -0.02588 -0.02523 2.65541 D34 3.07780 -0.00592 0.00000 -0.03473 -0.03707 3.04073 D35 0.27383 -0.00541 0.00000 -0.05302 -0.05408 0.21975 D36 1.22753 -0.00625 0.00000 -0.01562 -0.01732 1.21021 D37 -1.57645 -0.00574 0.00000 -0.03391 -0.03433 -1.61077 D38 1.69222 -0.00437 0.00000 -0.00741 -0.00925 1.68298 D39 -1.11175 -0.00385 0.00000 -0.02569 -0.02626 -1.13801 D40 -0.94410 0.00184 0.00000 0.01176 0.01249 -0.93161 D41 1.02045 0.00188 0.00000 0.02041 0.02097 1.04142 D42 -3.07025 0.00205 0.00000 -0.01342 -0.01389 -3.08414 D43 -1.10571 0.00209 0.00000 -0.00478 -0.00541 -1.11112 D44 1.09021 0.00011 0.00000 0.00250 0.00221 1.09242 D45 3.05476 0.00014 0.00000 0.01114 0.01069 3.06545 D46 0.22872 -0.00448 0.00000 -0.05662 -0.05596 0.17276 D47 -2.68915 -0.00275 0.00000 -0.04503 -0.04513 -2.73427 D48 3.04093 -0.00476 0.00000 -0.03685 -0.03737 3.00356 D49 0.12307 -0.00303 0.00000 -0.02527 -0.02653 0.09654 D50 0.80396 -0.00577 0.00000 -0.03699 -0.03707 0.76689 D51 1.91213 -0.00673 0.00000 0.04557 0.04559 1.95772 D52 -0.20537 0.00633 0.00000 0.05014 0.05018 -0.15518 D53 -2.60219 -0.00198 0.00000 0.00265 0.00335 -2.59885 D54 -1.24064 -0.00679 0.00000 0.02590 0.02571 -1.21493 D55 2.92505 0.00627 0.00000 0.03048 0.03030 2.95535 D56 0.52823 -0.00204 0.00000 -0.01702 -0.01654 0.51169 D57 0.11295 -0.00455 0.00000 -0.02823 -0.02806 0.08489 D58 -3.01935 -0.00452 0.00000 -0.01200 -0.01187 -3.03122 D59 -1.73900 -0.00217 0.00000 -0.04487 -0.04453 -1.78353 D60 1.45725 0.00136 0.00000 0.03760 0.03764 1.49489 D61 0.21261 -0.00571 0.00000 -0.05170 -0.05191 0.16070 D62 -2.87433 -0.00218 0.00000 0.03077 0.03026 -2.84407 D63 2.55382 -0.00092 0.00000 -0.05340 -0.05279 2.50103 D64 -0.53312 0.00261 0.00000 0.02908 0.02938 -0.50374 D65 -1.43718 -0.00114 0.00000 0.01127 0.01025 -1.42692 D66 2.59514 -0.01062 0.00000 -0.01814 -0.01822 2.57692 D67 -0.15696 0.00402 0.00000 0.03920 0.03919 -0.11777 D68 2.98262 0.00298 0.00000 0.04190 0.04185 3.02447 D69 2.93454 0.00069 0.00000 -0.03656 -0.03657 2.89798 D70 -0.20906 -0.00034 0.00000 -0.03387 -0.03392 -0.24298 D71 0.02072 0.00067 0.00000 -0.00492 -0.00507 0.01566 D72 -3.11933 0.00146 0.00000 -0.00697 -0.00710 -3.12643 Item Value Threshold Converged? Maximum Force 0.018281 0.000450 NO RMS Force 0.005445 0.000300 NO Maximum Displacement 0.394485 0.001800 NO RMS Displacement 0.058680 0.001200 NO Predicted change in Energy=-3.081752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467661 -1.103661 2.103910 2 6 0 0.709697 -0.571403 2.820197 3 6 0 0.810111 0.941191 2.830532 4 6 0 -0.404040 1.570970 2.220753 5 6 0 -1.647486 0.947631 2.450121 6 6 0 -1.671495 -0.452282 2.272768 7 1 0 1.807746 1.425424 2.826091 8 1 0 1.625823 -1.201125 2.868717 9 1 0 0.375992 -0.813796 3.903606 10 1 0 -0.373382 -2.050257 1.554454 11 1 0 -0.360001 2.676482 2.252450 12 1 0 -2.592259 1.507026 2.455829 13 1 0 -2.623999 -0.956174 2.051383 14 1 0 0.667168 1.196256 3.946374 15 6 0 1.126496 1.951967 0.078410 16 6 0 -0.247372 1.362853 0.345711 17 6 0 -0.165675 0.036800 -0.119162 18 6 0 1.235522 -0.261842 -0.442370 19 8 0 1.996169 0.930467 -0.324808 20 1 0 -1.077749 2.056819 0.137675 21 1 0 -0.971493 -0.654015 -0.350663 22 8 0 1.866391 -1.254391 -0.774096 23 8 0 1.572897 3.087522 0.121064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477341 0.000000 3 C 2.518353 1.515959 0.000000 4 C 2.677938 2.487872 1.497536 0.000000 5 C 2.391579 2.828556 2.486873 1.409723 0.000000 6 C 1.379140 2.446210 2.900214 2.388032 1.411307 7 H 3.477828 2.278830 1.108953 2.297741 3.508313 8 H 2.230942 1.112740 2.292675 3.496385 3.937883 9 H 2.008651 1.159262 2.102362 3.021184 3.051180 10 H 1.098560 2.227594 3.460895 3.682143 3.378297 11 H 3.784592 3.466317 2.171308 1.106843 2.164629 12 H 3.384295 3.918615 3.469394 2.201739 1.097977 13 H 2.162015 3.442768 4.000023 3.367991 2.176476 14 H 3.157868 2.096354 1.153514 2.065349 2.767347 15 C 3.997605 3.749469 2.948888 2.660326 3.785325 16 C 3.037019 3.283354 2.733204 1.893050 2.561498 17 C 2.516723 3.126663 3.235857 2.808148 3.102675 18 C 3.176953 3.319136 3.512854 3.624856 4.259233 19 O 4.013328 3.715062 3.370907 3.556842 4.580038 20 H 3.771859 4.159140 3.472768 2.242576 2.627224 21 H 2.545772 3.589928 3.979798 3.447425 3.296457 22 O 3.708562 3.837103 4.350821 4.701770 5.252790 23 O 5.065725 4.627977 3.539745 3.258359 4.513813 6 7 8 9 10 6 C 0.000000 7 H 3.992125 0.000000 8 H 3.433399 2.633186 0.000000 9 H 2.642448 2.867937 1.668262 0.000000 10 H 2.180504 4.295898 2.538727 2.758427 0.000000 11 H 3.392580 2.567750 4.399900 3.930654 4.778016 12 H 2.172604 4.416310 5.029590 4.036433 4.288375 13 H 1.100083 5.090437 4.334630 3.528590 2.551319 14 H 3.314812 1.615076 2.797820 2.031482 4.164598 15 C 4.292363 2.879427 4.239944 4.779626 4.521741 16 C 3.006060 3.221756 4.055663 4.217227 3.623018 17 C 2.868454 3.807516 3.697207 4.147237 2.683270 18 C 3.982335 3.722518 3.463796 4.464410 3.126388 19 O 4.702251 3.195098 3.857389 4.852517 4.246306 20 H 3.347648 3.994036 5.038064 4.953386 4.401303 21 H 2.722699 4.705316 4.172504 4.465429 2.436534 22 O 4.737447 4.488451 3.651136 4.929129 3.327481 23 O 5.261761 3.183535 5.093613 5.564215 5.677973 11 12 13 14 15 11 H 0.000000 12 H 2.528234 0.000000 13 H 4.285126 2.496386 0.000000 14 H 2.472959 3.597522 4.365287 0.000000 15 C 2.731492 4.436129 5.139662 3.967773 0.000000 16 C 2.318180 3.157829 3.733037 3.718724 1.518558 17 C 3.553903 3.831508 3.426459 4.308891 2.318751 18 C 4.294356 5.116675 4.647236 4.659415 2.276850 19 O 3.904147 5.396113 5.527355 4.481058 1.400848 20 H 2.317632 2.823092 3.889896 4.276855 2.207534 21 H 4.271104 3.895303 2.931194 4.957140 3.372952 22 O 5.437699 6.159335 5.313743 5.452214 3.399256 23 O 2.906519 5.029674 6.139344 4.362365 1.220892 16 17 18 19 20 16 C 0.000000 17 C 1.407550 0.000000 18 C 2.336596 1.468674 0.000000 19 O 2.381182 2.348297 1.419157 0.000000 20 H 1.101995 2.231215 3.326239 3.306287 0.000000 21 H 2.253230 1.086353 2.243463 3.364264 2.756517 22 O 3.545692 2.495076 1.221962 2.234348 4.523649 23 O 2.517603 3.519551 3.413139 2.242955 2.844038 21 22 23 21 H 0.000000 22 O 2.931439 0.000000 23 O 4.549236 4.442934 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 1.679152 1.297467 0.093210 2 6 0 1.356522 0.739461 1.422524 3 6 0 0.950528 -0.721076 1.411045 4 6 0 1.105882 -1.317972 0.046423 5 6 0 2.196959 -0.885704 -0.734612 6 6 0 2.404458 0.509656 -0.775877 7 1 0 0.212922 -1.091908 2.151448 8 1 0 0.967849 1.430202 2.203549 9 1 0 2.429771 0.704001 1.859293 10 1 0 1.429844 2.346175 -0.118668 11 1 0 0.845478 -2.393628 0.030425 12 1 0 2.660305 -1.522912 -1.499353 13 1 0 2.949874 0.953597 -1.621820 14 1 0 1.813607 -1.227722 1.984629 15 6 0 -1.536288 -1.066728 -0.135631 16 6 0 -0.343533 -0.688846 -0.996188 17 6 0 -0.433758 0.708359 -1.140667 18 6 0 -1.479222 1.207115 -0.237754 19 8 0 -2.142367 0.098895 0.350544 20 1 0 -0.142333 -1.398478 -1.814928 21 1 0 0.056057 1.350391 -1.867330 22 8 0 -1.889778 2.305436 0.106233 23 8 0 -2.046302 -2.134345 0.165464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245899 0.8227215 0.6450815 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.9871745369 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 -0.016077 0.004696 -0.024226 Ang= -3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.346842544604E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013767002 0.003152858 -0.025613406 2 6 -0.010748593 -0.010095315 0.037400587 3 6 -0.015874877 -0.005056596 0.041034080 4 6 0.015221784 0.013181363 -0.001800728 5 6 0.000617988 -0.018372055 -0.013614303 6 6 -0.007868641 0.009965718 -0.006481231 7 1 0.005153675 -0.002625848 -0.032921795 8 1 0.007967639 0.007490992 -0.024516747 9 1 0.001508792 0.000700355 -0.000416826 10 1 -0.001616376 -0.004025098 0.006323233 11 1 -0.001207830 0.003705266 0.000397334 12 1 0.001486296 0.002095934 0.002818275 13 1 -0.000438955 -0.000549844 0.003383164 14 1 -0.004750734 -0.000140390 0.000709117 15 6 0.000443530 -0.003651097 0.003148971 16 6 0.006496805 0.016406562 -0.009090778 17 6 -0.004024358 -0.011915894 0.024496886 18 6 0.001643994 0.000361581 0.000196833 19 8 -0.001783347 0.002530732 -0.000430336 20 1 -0.004089131 -0.003373128 -0.003747710 21 1 -0.000844112 0.001665157 -0.002083777 22 8 -0.001074820 0.001090897 -0.000193412 23 8 0.000014269 -0.002542151 0.001002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.041034080 RMS 0.011281115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019213251 RMS 0.005065713 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 --- -0.02274 -0.00082 0.00348 0.00778 0.00843 Eigenvalues --- 0.00994 0.01078 0.01456 0.01689 0.01741 Eigenvalues --- 0.01847 0.02055 0.02440 0.02570 0.02639 Eigenvalues --- 0.02825 0.03218 0.03612 0.04720 0.04970 Eigenvalues --- 0.05468 0.06166 0.06851 0.07965 0.09018 Eigenvalues --- 0.09901 0.10781 0.10949 0.11164 0.11674 Eigenvalues --- 0.12608 0.12898 0.15527 0.16322 0.17913 Eigenvalues --- 0.18105 0.21753 0.23826 0.25683 0.30220 Eigenvalues --- 0.30696 0.31733 0.32720 0.34086 0.34936 Eigenvalues --- 0.35129 0.36089 0.36822 0.36895 0.37850 Eigenvalues --- 0.38241 0.41745 0.46239 0.47406 0.50437 Eigenvalues --- 0.55554 0.64585 0.70153 0.76428 0.87518 Eigenvalues --- 1.18806 1.20070 1.68566 Eigenvectors required to have negative eigenvalues: R12 D63 D53 D56 D50 1 -0.38787 -0.27153 0.24465 0.21674 -0.19685 D28 D65 D20 D14 D64 1 0.17698 -0.17393 0.17038 -0.16019 -0.15675 RFO step: Lambda0=9.711587543D-04 Lambda=-3.46444392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.06964887 RMS(Int)= 0.00404267 Iteration 2 RMS(Cart)= 0.00447718 RMS(Int)= 0.00158676 Iteration 3 RMS(Cart)= 0.00001349 RMS(Int)= 0.00158669 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00158669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79177 0.00309 0.00000 0.01264 0.01336 2.80513 R2 2.60620 0.00869 0.00000 0.01096 0.00941 2.61560 R3 2.07598 0.00017 0.00000 -0.00045 -0.00045 2.07553 R4 2.86475 -0.00302 0.00000 -0.00665 -0.00540 2.85935 R5 2.10277 0.00125 0.00000 0.00168 0.00168 2.10445 R6 2.19069 -0.00097 0.00000 -0.02748 -0.02748 2.16321 R7 2.82993 -0.00607 0.00000 -0.01489 -0.01440 2.81553 R8 2.09562 0.00362 0.00000 0.00992 0.00992 2.10554 R9 2.17983 0.00124 0.00000 -0.00831 -0.00831 2.17151 R10 2.66399 0.00257 0.00000 -0.00743 -0.00704 2.65695 R11 2.09163 0.00535 0.00000 0.00278 0.00285 2.09448 R12 3.57735 -0.01921 0.00000 0.15324 0.15329 3.73064 R13 4.23785 -0.00132 0.00000 0.04543 0.04531 4.28317 R14 2.66698 -0.00330 0.00000 -0.01198 -0.01348 2.65351 R15 2.07488 -0.00020 0.00000 0.00022 0.00022 2.07509 R16 2.07886 -0.00005 0.00000 -0.00033 -0.00033 2.07852 R17 4.37969 0.00469 0.00000 -0.08848 -0.08876 4.29093 R18 2.86966 -0.00401 0.00000 -0.01723 -0.01712 2.85254 R19 2.64722 -0.00220 0.00000 0.00519 0.00509 2.65231 R20 2.30715 -0.00232 0.00000 -0.00077 -0.00077 2.30638 R21 2.65988 -0.00014 0.00000 -0.00927 -0.00910 2.65079 R22 2.08247 0.00262 0.00000 -0.00242 -0.00178 2.08069 R23 2.77539 0.00021 0.00000 0.01256 0.01254 2.78793 R24 2.05291 0.00001 0.00000 0.00265 0.00265 2.05556 R25 2.68182 0.00098 0.00000 -0.00464 -0.00482 2.67700 R26 2.30917 -0.00139 0.00000 -0.00080 -0.00080 2.30837 A1 2.05569 0.00047 0.00000 -0.00202 -0.00071 2.05498 A2 2.07665 -0.00092 0.00000 -0.00720 -0.00870 2.06795 A3 2.14495 0.00031 0.00000 0.00320 0.00191 2.14686 A4 1.99937 -0.00456 0.00000 -0.02774 -0.02902 1.97035 A5 2.06392 0.00090 0.00000 0.00259 -0.00703 2.05689 A6 1.71973 0.00728 0.00000 0.04136 0.04206 1.76179 A7 2.10579 -0.00324 0.00000 -0.05659 -0.06138 2.04440 A8 1.79397 0.00113 0.00000 0.05073 0.05151 1.84548 A9 1.64879 0.00568 0.00000 0.07191 0.07361 1.72240 A10 1.94242 0.00479 0.00000 0.02290 0.02267 1.96509 A11 2.08892 -0.00121 0.00000 0.01413 0.00556 2.09448 A12 1.79160 0.00304 0.00000 0.01824 0.01674 1.80834 A13 2.14613 -0.00938 0.00000 -0.10307 -0.10394 2.04219 A14 1.77259 0.00085 0.00000 0.03634 0.03605 1.80864 A15 1.58960 0.00728 0.00000 0.07508 0.07823 1.66783 A16 2.05210 0.00118 0.00000 0.00264 0.00214 2.05423 A17 1.95640 0.00041 0.00000 0.03860 0.03570 1.99210 A18 1.86500 -0.00537 0.00000 -0.04570 -0.04516 1.81984 A19 2.36443 -0.00482 0.00000 -0.05727 -0.05787 2.30656 A20 2.06244 0.00368 0.00000 0.02252 0.02078 2.08322 A21 1.75742 -0.00528 0.00000 -0.00279 -0.00221 1.75521 A22 1.55274 -0.00298 0.00000 0.03139 0.03216 1.58490 A23 1.70609 0.00316 0.00000 -0.04752 -0.04722 1.65887 A24 2.01879 -0.00002 0.00000 0.00760 0.00832 2.02711 A25 2.13476 -0.00094 0.00000 -0.00866 -0.00921 2.12555 A26 2.08447 0.00067 0.00000 0.00673 0.00649 2.09096 A27 2.05899 -0.00186 0.00000 -0.00661 -0.00784 2.05115 A28 2.11158 0.00085 0.00000 0.00118 0.00185 2.11343 A29 2.08791 0.00068 0.00000 0.00601 0.00648 2.09439 A30 1.90651 -0.00116 0.00000 -0.00405 -0.00415 1.90236 A31 2.32605 0.00121 0.00000 0.00845 0.00843 2.33448 A32 2.05025 -0.00002 0.00000 -0.00490 -0.00494 2.04531 A33 1.77887 0.00043 0.00000 -0.01130 -0.01102 1.76785 A34 2.02139 -0.01548 0.00000 -0.03045 -0.02996 1.99143 A35 1.82847 0.00403 0.00000 0.02061 0.01949 1.84797 A36 1.98689 -0.00119 0.00000 0.02861 0.02698 2.01388 A37 2.18299 0.00248 0.00000 0.02508 0.02259 2.20557 A38 1.89613 -0.00299 0.00000 -0.00885 -0.00952 1.88661 A39 2.24774 0.00007 0.00000 -0.00526 -0.00594 2.24180 A40 2.13115 0.00250 0.00000 0.00569 0.00484 2.13599 A41 1.89895 0.00026 0.00000 0.00273 0.00246 1.90140 A42 2.37095 -0.00048 0.00000 -0.00804 -0.00791 2.36304 A43 2.01329 0.00021 0.00000 0.00531 0.00544 2.01873 A44 1.87941 0.00091 0.00000 0.00224 0.00173 1.88113 A45 1.33127 -0.00653 0.00000 0.06689 0.06718 1.39845 D1 -0.71433 -0.00212 0.00000 -0.03710 -0.03669 -0.75102 D2 2.91822 0.01259 0.00000 0.14200 0.14356 3.06178 D3 1.17651 0.00162 0.00000 0.03422 0.03471 1.21122 D4 2.54034 -0.00086 0.00000 0.02013 0.02004 2.56038 D5 -0.11029 0.01385 0.00000 0.19923 0.20029 0.09000 D6 -1.85200 0.00288 0.00000 0.09145 0.09144 -1.76056 D7 0.58722 0.00305 0.00000 0.04609 0.04665 0.63387 D8 -2.79227 0.00161 0.00000 0.04958 0.04984 -2.74244 D9 -2.67221 0.00166 0.00000 -0.01429 -0.01358 -2.68579 D10 0.23149 0.00022 0.00000 -0.01080 -0.01039 0.22109 D11 0.10330 0.00153 0.00000 0.02785 0.02671 0.13001 D12 -2.57455 0.01585 0.00000 0.19125 0.19255 -2.38200 D13 1.98713 0.00569 0.00000 0.08610 0.08549 2.07262 D14 2.74110 -0.01232 0.00000 -0.13756 -0.13558 2.60552 D15 0.06325 0.00201 0.00000 0.02583 0.03026 0.09351 D16 -1.65826 -0.00815 0.00000 -0.07931 -0.07680 -1.73505 D17 -1.74191 -0.00584 0.00000 -0.03727 -0.03845 -1.78036 D18 1.86343 0.00848 0.00000 0.12613 0.12739 1.99082 D19 0.14192 -0.00168 0.00000 0.02098 0.02033 0.16225 D20 0.63150 -0.00128 0.00000 -0.02855 -0.02875 0.60274 D21 3.10787 0.00725 0.00000 0.06675 0.06678 -3.10853 D22 -1.32582 0.00837 0.00000 0.00491 0.00317 -1.32265 D23 -1.46508 0.00827 0.00000 -0.02246 -0.02285 -1.48793 D24 -2.99165 -0.01343 0.00000 -0.16015 -0.15652 3.13501 D25 -0.51527 -0.00490 0.00000 -0.06485 -0.06099 -0.57626 D26 1.33422 -0.00378 0.00000 -0.12668 -0.12460 1.20961 D27 1.19495 -0.00387 0.00000 -0.15406 -0.15062 1.04433 D28 -1.26467 -0.00678 0.00000 -0.07454 -0.07500 -1.33968 D29 1.21171 0.00175 0.00000 0.02076 0.02053 1.23223 D30 3.06119 0.00287 0.00000 -0.04107 -0.04308 3.01811 D31 2.92193 0.00277 0.00000 -0.06844 -0.06910 2.85283 D32 -0.80679 0.00254 0.00000 0.03424 0.03432 -0.77247 D33 2.65541 0.00339 0.00000 0.01324 0.01307 2.66848 D34 3.04073 -0.00520 0.00000 -0.07239 -0.07150 2.96923 D35 0.21975 -0.00435 0.00000 -0.09340 -0.09275 0.12700 D36 1.21021 -0.00699 0.00000 -0.02207 -0.02089 1.18932 D37 -1.61077 -0.00614 0.00000 -0.04308 -0.04214 -1.65291 D38 1.68298 -0.00548 0.00000 -0.01245 -0.01284 1.67014 D39 -1.13801 -0.00463 0.00000 -0.03346 -0.03409 -1.17210 D40 -0.93161 0.00182 0.00000 0.06812 0.06850 -0.86311 D41 1.04142 0.00015 0.00000 0.07250 0.07232 1.11374 D42 -3.08414 0.00533 0.00000 0.08593 0.08533 -2.99881 D43 -1.11112 0.00367 0.00000 0.09031 0.08915 -1.02196 D44 1.09242 0.00194 0.00000 0.07725 0.07763 1.17005 D45 3.06545 0.00027 0.00000 0.08163 0.08146 -3.13628 D46 0.17276 -0.00296 0.00000 -0.03704 -0.03710 0.13565 D47 -2.73427 -0.00157 0.00000 -0.03983 -0.03963 -2.77390 D48 3.00356 -0.00409 0.00000 -0.01970 -0.01938 2.98418 D49 0.09654 -0.00270 0.00000 -0.02249 -0.02190 0.07463 D50 0.76689 -0.00531 0.00000 -0.01051 -0.01306 0.75384 D51 1.95772 -0.00977 0.00000 0.02952 0.02991 1.98763 D52 -0.15518 0.00560 0.00000 0.05990 0.06025 -0.09493 D53 -2.59885 -0.00089 0.00000 -0.02366 -0.02382 -2.62267 D54 -1.21493 -0.00868 0.00000 0.00875 0.00901 -1.20592 D55 2.95535 0.00669 0.00000 0.03913 0.03935 2.99470 D56 0.51169 0.00020 0.00000 -0.04443 -0.04473 0.46696 D57 0.08489 -0.00392 0.00000 -0.02835 -0.02808 0.05681 D58 -3.03122 -0.00484 0.00000 -0.01158 -0.01138 -3.04259 D59 -1.78353 -0.00097 0.00000 -0.05252 -0.05236 -1.83589 D60 1.49489 0.00232 0.00000 0.01722 0.01699 1.51188 D61 0.16070 -0.00525 0.00000 -0.06772 -0.06795 0.09274 D62 -2.84407 -0.00197 0.00000 0.00202 0.00140 -2.84267 D63 2.50103 0.00039 0.00000 0.02999 0.03059 2.53162 D64 -0.50374 0.00368 0.00000 0.09973 0.09994 -0.40380 D65 -1.42692 -0.00325 0.00000 0.01578 0.01608 -1.41085 D66 2.57692 -0.01148 0.00000 -0.08626 -0.08735 2.48957 D67 -0.11777 0.00351 0.00000 0.05575 0.05550 -0.06227 D68 3.02447 0.00258 0.00000 0.06197 0.06188 3.08635 D69 2.89798 0.00029 0.00000 -0.00932 -0.00967 2.88830 D70 -0.24298 -0.00063 0.00000 -0.00310 -0.00329 -0.24626 D71 0.01566 0.00057 0.00000 -0.01462 -0.01479 0.00086 D72 -3.12643 0.00128 0.00000 -0.01942 -0.01978 3.13698 Item Value Threshold Converged? Maximum Force 0.019213 0.000450 NO RMS Force 0.005066 0.000300 NO Maximum Displacement 0.241246 0.001800 NO RMS Displacement 0.069419 0.001200 NO Predicted change in Energy=-2.163018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438910 -1.070241 2.070734 2 6 0 0.718880 -0.540032 2.833539 3 6 0 0.762226 0.972179 2.862054 4 6 0 -0.457812 1.590984 2.271767 5 6 0 -1.682845 0.926439 2.457503 6 6 0 -1.668429 -0.463945 2.261705 7 1 0 1.727647 1.505032 2.702423 8 1 0 1.691543 -1.074390 2.741055 9 1 0 0.444686 -0.862902 3.897004 10 1 0 -0.315214 -2.010978 1.517536 11 1 0 -0.438555 2.698944 2.249401 12 1 0 -2.638779 1.466762 2.464251 13 1 0 -2.605046 -0.998643 2.045742 14 1 0 0.679618 1.224026 3.980184 15 6 0 1.184533 1.895090 0.137996 16 6 0 -0.219834 1.373824 0.324065 17 6 0 -0.193495 0.038388 -0.104402 18 6 0 1.203275 -0.312776 -0.424181 19 8 0 2.014209 0.838144 -0.267514 20 1 0 -1.022846 2.103677 0.137488 21 1 0 -1.030770 -0.603773 -0.368622 22 8 0 1.785234 -1.325218 -0.782566 23 8 0 1.692082 3.001869 0.221785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484409 0.000000 3 C 2.498078 1.513101 0.000000 4 C 2.668875 2.498284 1.489917 0.000000 5 C 2.384050 2.839053 2.478735 1.405996 0.000000 6 C 1.384118 2.456018 2.886340 2.385043 1.404176 7 H 3.424184 2.284095 1.114205 2.229144 3.467883 8 H 2.233423 1.113627 2.250936 3.456035 3.933219 9 H 2.039361 1.144721 2.130604 3.078547 3.130542 10 H 1.098323 2.228204 3.444972 3.682842 3.373776 11 H 3.773418 3.488817 2.190648 1.108353 2.175624 12 H 3.380927 3.929055 3.459725 2.192966 1.098092 13 H 2.167463 3.446655 3.986104 3.371627 2.173923 14 H 3.187596 2.104338 1.149114 2.084968 2.826366 15 C 3.894128 3.662322 2.906992 2.709752 3.813169 16 C 3.012026 3.292642 2.750846 1.974167 2.625283 17 C 2.453672 3.130255 3.253495 2.850719 3.093567 18 C 3.081417 3.301367 3.555978 3.694814 4.262564 19 O 3.889361 3.632324 3.373370 3.622928 4.593661 20 H 3.761938 4.158305 3.448193 2.266554 2.684020 21 H 2.553106 3.649544 4.016930 3.480933 3.279289 22 O 3.626727 3.850954 4.428074 4.781678 5.253150 23 O 4.953970 4.507044 3.457643 3.288627 4.549284 6 7 8 9 10 6 C 0.000000 7 H 3.950245 0.000000 8 H 3.448453 2.579964 0.000000 9 H 2.701597 2.946205 1.713358 0.000000 10 H 2.185930 4.235512 2.530073 2.749072 0.000000 11 H 3.393613 2.514575 4.360859 4.022619 4.768040 12 H 2.170307 4.373085 5.028495 4.121635 4.288345 13 H 1.099906 5.046964 4.353145 3.570219 2.558741 14 H 3.363888 1.676306 2.800383 2.101756 4.185639 15 C 4.267854 2.650171 3.981305 4.720597 4.405649 16 C 3.038136 3.076766 3.935601 4.267368 3.590314 17 C 2.833061 3.704065 3.590024 4.151006 2.616372 18 C 3.934911 3.654456 3.291988 4.421622 2.993320 19 O 4.653408 3.057349 3.579580 4.764470 4.090246 20 H 3.394372 3.808212 4.924082 5.008813 4.397233 21 H 2.710126 4.635433 4.159635 4.521027 2.459642 22 O 4.683713 4.489853 3.533780 4.889702 3.189454 23 O 5.240818 2.897474 4.791932 5.477197 5.553093 11 12 13 14 15 11 H 0.000000 12 H 2.530893 0.000000 13 H 4.290374 2.500902 0.000000 14 H 2.534029 3.656328 4.412634 0.000000 15 C 2.781840 4.495848 5.135572 3.932896 0.000000 16 C 2.347489 3.231150 3.779154 3.768111 1.509499 17 C 3.560759 3.823303 3.393248 4.341878 2.324878 18 C 4.349036 5.125542 4.590670 4.694082 2.278391 19 O 3.976618 5.432127 5.482924 4.469113 1.403544 20 H 2.270664 2.903572 3.971043 4.294005 2.217212 21 H 4.255903 3.859791 2.909196 5.017807 3.377654 22 O 5.507445 6.157018 5.232642 5.514056 3.402744 23 O 2.956790 5.112883 6.147864 4.279179 1.220486 16 17 18 19 20 16 C 0.000000 17 C 1.402736 0.000000 18 C 2.330179 1.475311 0.000000 19 O 2.372313 2.353757 1.416607 0.000000 20 H 1.101056 2.238694 3.333217 3.315012 0.000000 21 H 2.246847 1.087756 2.253603 3.370645 2.754360 22 O 3.539741 2.496938 1.221538 2.235587 4.526493 23 O 2.513248 3.527608 3.412195 2.241625 2.860889 21 22 23 21 H 0.000000 22 O 2.936275 0.000000 23 O 4.556661 4.443094 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 1.542573 1.332488 0.188302 2 6 0 1.270326 0.673797 1.490407 3 6 0 0.990159 -0.806854 1.353828 4 6 0 1.223004 -1.308197 -0.029750 5 6 0 2.268872 -0.726990 -0.768114 6 6 0 2.365349 0.672577 -0.707990 7 1 0 0.154411 -1.270912 1.926216 8 1 0 0.672949 1.236445 2.243224 9 1 0 2.296619 0.750669 1.991604 10 1 0 1.221425 2.373765 0.050750 11 1 0 0.993566 -2.383861 -0.166689 12 1 0 2.790596 -1.276377 -1.562963 13 1 0 2.903321 1.221061 -1.495101 14 1 0 1.830045 -1.298470 1.964867 15 6 0 -1.476031 -1.103387 -0.156330 16 6 0 -0.340563 -0.665935 -1.049602 17 6 0 -0.434889 0.731079 -1.133989 18 6 0 -1.507202 1.173827 -0.222583 19 8 0 -2.119994 0.034351 0.354354 20 1 0 -0.095327 -1.354706 -1.872875 21 1 0 0.022745 1.397101 -1.862136 22 8 0 -1.964912 2.252480 0.122620 23 8 0 -1.940087 -2.190473 0.147779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199874 0.8320847 0.6512145 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 466.6716487232 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 -0.021631 0.005200 -0.020373 Ang= -3.46 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) = -0.224272297522E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008711666 0.000489469 -0.015653459 2 6 -0.007013896 -0.008723909 0.017247366 3 6 -0.005483709 0.005116686 0.034797572 4 6 0.002647224 0.010810351 0.007543921 5 6 0.003789847 -0.003469111 -0.012783176 6 6 -0.001038549 -0.000351581 -0.008053592 7 1 0.002286561 -0.007212103 -0.022822065 8 1 0.002703487 0.005479144 -0.017903891 9 1 0.001193215 0.001218432 0.000995400 10 1 -0.001773660 -0.003784176 0.005631512 11 1 -0.000868516 0.000111008 0.002532539 12 1 0.000676689 0.001443422 0.002353896 13 1 -0.000109913 -0.000419162 0.002296797 14 1 -0.003063395 0.000159576 -0.001417662 15 6 -0.000366299 -0.003777074 -0.000396722 16 6 0.002703140 0.010615449 -0.012830366 17 6 -0.001301440 -0.004977396 0.019174999 18 6 0.000305490 -0.000864748 0.001268832 19 8 -0.000990035 0.001695735 0.000022059 20 1 -0.002747794 -0.003941425 -0.002883091 21 1 0.000250605 0.001023489 -0.001075280 22 8 -0.000767488 0.001340691 0.000304821 23 8 0.000256770 -0.001982769 0.001649589 ------------------------------------------------------------------- Cartesian Forces: Max 0.034797572 RMS 0.007812469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012544867 RMS 0.003864547 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 --- -0.02519 -0.00041 0.00341 0.00789 0.00910 Eigenvalues --- 0.01073 0.01259 0.01472 0.01630 0.01772 Eigenvalues --- 0.01825 0.02110 0.02324 0.02566 0.02685 Eigenvalues --- 0.02799 0.03118 0.03671 0.04754 0.05038 Eigenvalues --- 0.05392 0.06609 0.06824 0.07906 0.08966 Eigenvalues --- 0.09851 0.10790 0.10975 0.11161 0.11619 Eigenvalues --- 0.12691 0.12908 0.15655 0.16145 0.17943 Eigenvalues --- 0.18154 0.21950 0.23863 0.25675 0.30352 Eigenvalues --- 0.30720 0.31712 0.32802 0.34111 0.35025 Eigenvalues --- 0.35127 0.36071 0.36827 0.36995 0.37826 Eigenvalues --- 0.38253 0.41840 0.46400 0.47378 0.50465 Eigenvalues --- 0.55636 0.64923 0.70140 0.76480 0.87580 Eigenvalues --- 1.18809 1.20086 1.69463 Eigenvectors required to have negative eigenvalues: R12 D63 D53 D56 D28 1 -0.41471 -0.27490 0.24416 0.21648 0.18974 D64 D50 D20 D65 D24 1 -0.17726 -0.17665 0.17611 -0.16760 0.16666 RFO step: Lambda0=7.489338849D-04 Lambda=-2.33384178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.12293180 RMS(Int)= 0.00833493 Iteration 2 RMS(Cart)= 0.01236694 RMS(Int)= 0.00217374 Iteration 3 RMS(Cart)= 0.00009184 RMS(Int)= 0.00217314 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00217314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80513 0.00016 0.00000 0.00014 -0.00054 2.80459 R2 2.61560 0.00230 0.00000 0.01387 0.01411 2.62971 R3 2.07553 0.00021 0.00000 0.00209 0.00209 2.07762 R4 2.85935 0.00148 0.00000 0.01440 0.01483 2.87418 R5 2.10445 0.00122 0.00000 0.03559 0.03559 2.14004 R6 2.16321 0.00030 0.00000 0.00397 0.00397 2.16718 R7 2.81553 -0.00093 0.00000 -0.00924 -0.00831 2.80723 R8 2.10554 0.00180 0.00000 -0.00602 -0.00602 2.09952 R9 2.17151 -0.00112 0.00000 -0.04370 -0.04370 2.12781 R10 2.65695 -0.00241 0.00000 0.00161 0.00094 2.65788 R11 2.09448 0.00161 0.00000 -0.00284 -0.00204 2.09244 R12 3.73064 -0.01254 0.00000 0.05627 0.05602 3.78665 R13 4.28317 -0.00052 0.00000 0.02139 0.01887 4.30204 R14 2.65351 0.00543 0.00000 0.00968 0.00939 2.66289 R15 2.07509 0.00014 0.00000 -0.00106 -0.00106 2.07403 R16 2.07852 -0.00015 0.00000 -0.00178 -0.00178 2.07674 R17 4.29093 0.00545 0.00000 -0.05891 -0.05811 4.23283 R18 2.85254 -0.00269 0.00000 -0.00625 -0.00633 2.84621 R19 2.65231 -0.00188 0.00000 -0.00664 -0.00677 2.64555 R20 2.30638 -0.00158 0.00000 -0.00033 -0.00033 2.30606 R21 2.65079 -0.00260 0.00000 0.00926 0.00933 2.66011 R22 2.08069 0.00097 0.00000 -0.00318 0.00005 2.08074 R23 2.78793 -0.00088 0.00000 0.00180 0.00193 2.78987 R24 2.05556 -0.00054 0.00000 0.00054 0.00054 2.05610 R25 2.67700 -0.00001 0.00000 -0.00562 -0.00561 2.67139 R26 2.30837 -0.00157 0.00000 -0.00102 -0.00102 2.30735 A1 2.05498 -0.00072 0.00000 0.00252 0.00044 2.05542 A2 2.06795 0.00009 0.00000 -0.00892 -0.00824 2.05970 A3 2.14686 0.00057 0.00000 -0.00100 -0.00081 2.14605 A4 1.97035 0.00072 0.00000 0.03498 0.03538 2.00572 A5 2.05689 -0.00450 0.00000 -0.08162 -0.08057 1.97631 A6 1.76179 0.00511 0.00000 0.00863 0.00699 1.76878 A7 2.04440 -0.00193 0.00000 0.00964 0.00799 2.05239 A8 1.84548 -0.00157 0.00000 0.00063 0.00078 1.84626 A9 1.72240 0.00483 0.00000 0.04159 0.04186 1.76426 A10 1.96509 0.00027 0.00000 -0.01592 -0.01889 1.94621 A11 2.09448 -0.00459 0.00000 -0.13674 -0.13836 1.95612 A12 1.80834 0.00371 0.00000 0.01982 0.02130 1.82964 A13 2.04219 -0.00169 0.00000 0.02962 0.01353 2.05573 A14 1.80864 0.00064 0.00000 0.04560 0.04475 1.85339 A15 1.66783 0.00506 0.00000 0.12969 0.13045 1.79828 A16 2.05423 0.00215 0.00000 0.01656 0.01741 2.07165 A17 1.99210 -0.00020 0.00000 0.00592 0.00371 1.99581 A18 1.81984 -0.00497 0.00000 -0.04946 -0.04590 1.77394 A19 2.30656 -0.00474 0.00000 -0.07848 -0.08151 2.22504 A20 2.08322 0.00222 0.00000 0.00245 0.00308 2.08630 A21 1.75521 -0.00546 0.00000 -0.01874 -0.01988 1.73533 A22 1.58490 -0.00375 0.00000 0.06355 0.06411 1.64901 A23 1.65887 0.00339 0.00000 0.02491 0.02203 1.68090 A24 2.02711 -0.00020 0.00000 0.01640 0.01488 2.04200 A25 2.12555 -0.00021 0.00000 0.00288 0.00278 2.12834 A26 2.09096 0.00031 0.00000 -0.00277 -0.00310 2.08786 A27 2.05115 -0.00024 0.00000 -0.00012 -0.00030 2.05086 A28 2.11343 -0.00022 0.00000 -0.00525 -0.00568 2.10775 A29 2.09439 0.00037 0.00000 0.01477 0.01452 2.10890 A30 1.90236 -0.00032 0.00000 0.01342 0.01314 1.91550 A31 2.33448 0.00077 0.00000 -0.00688 -0.00675 2.32773 A32 2.04531 -0.00036 0.00000 -0.00655 -0.00642 2.03889 A33 1.76785 0.00083 0.00000 0.04825 0.04752 1.81537 A34 1.99143 -0.01231 0.00000 -0.02502 -0.02281 1.96863 A35 1.84797 0.00181 0.00000 -0.00949 -0.00965 1.83832 A36 2.01388 -0.00037 0.00000 0.00049 -0.00014 2.01374 A37 2.20557 0.00265 0.00000 0.00850 0.00961 2.21519 A38 1.88661 -0.00089 0.00000 0.00457 0.00344 1.89006 A39 2.24180 -0.00018 0.00000 -0.01081 -0.01215 2.22965 A40 2.13599 0.00078 0.00000 -0.01051 -0.01177 2.12422 A41 1.90140 -0.00004 0.00000 0.00042 0.00045 1.90185 A42 2.36304 0.00002 0.00000 -0.00217 -0.00220 2.36084 A43 2.01873 0.00002 0.00000 0.00172 0.00169 2.02042 A44 1.88113 -0.00010 0.00000 -0.00306 -0.00336 1.87777 A45 1.39845 -0.00473 0.00000 0.07314 0.07067 1.46911 D1 -0.75102 0.00054 0.00000 0.07857 0.07739 -0.67364 D2 3.06178 0.00898 0.00000 0.12302 0.12089 -3.10051 D3 1.21122 0.00175 0.00000 0.09733 0.09647 1.30768 D4 2.56038 0.00085 0.00000 0.12506 0.12467 2.68505 D5 0.09000 0.00929 0.00000 0.16952 0.16817 0.25817 D6 -1.76056 0.00207 0.00000 0.14383 0.14375 -1.61682 D7 0.63387 0.00025 0.00000 -0.02006 -0.02002 0.61384 D8 -2.74244 -0.00012 0.00000 0.02678 0.02693 -2.71551 D9 -2.68579 -0.00013 0.00000 -0.06962 -0.07058 -2.75637 D10 0.22109 -0.00051 0.00000 -0.02277 -0.02363 0.19746 D11 0.13001 0.00107 0.00000 -0.07100 -0.06930 0.06071 D12 -2.38200 0.01072 0.00000 0.10266 0.09577 -2.28623 D13 2.07262 0.00393 0.00000 -0.01399 -0.01383 2.05880 D14 2.60552 -0.00837 0.00000 -0.15277 -0.15035 2.45517 D15 0.09351 0.00128 0.00000 0.02090 0.01471 0.10822 D16 -1.73505 -0.00551 0.00000 -0.09575 -0.09488 -1.82994 D17 -1.78036 -0.00440 0.00000 -0.09715 -0.09445 -1.87481 D18 1.99082 0.00525 0.00000 0.07651 0.07062 2.06143 D19 0.16225 -0.00154 0.00000 -0.04013 -0.03898 0.12327 D20 0.60274 -0.00163 0.00000 0.01989 0.01908 0.62183 D21 -3.10853 0.00601 0.00000 0.06202 0.06240 -3.04613 D22 -1.32265 0.00729 0.00000 0.06742 0.06541 -1.25724 D23 -1.48793 0.00738 0.00000 -0.02578 -0.02208 -1.51002 D24 3.13501 -0.01212 0.00000 -0.21214 -0.21584 2.91918 D25 -0.57626 -0.00448 0.00000 -0.17001 -0.17251 -0.74878 D26 1.20961 -0.00320 0.00000 -0.16461 -0.16950 1.04011 D27 1.04433 -0.00311 0.00000 -0.25781 -0.25700 0.78733 D28 -1.33968 -0.00640 0.00000 -0.02111 -0.02181 -1.36149 D29 1.23223 0.00125 0.00000 0.02103 0.02151 1.25374 D30 3.01811 0.00252 0.00000 0.02642 0.02452 3.04263 D31 2.85283 0.00261 0.00000 -0.06677 -0.06298 2.78985 D32 -0.77247 0.00315 0.00000 0.04166 0.04058 -0.73189 D33 2.66848 0.00349 0.00000 -0.01877 -0.01934 2.64914 D34 2.96923 -0.00410 0.00000 -0.00422 -0.00558 2.96366 D35 0.12700 -0.00376 0.00000 -0.06465 -0.06549 0.06150 D36 1.18932 -0.00545 0.00000 -0.02306 -0.02042 1.16890 D37 -1.65291 -0.00511 0.00000 -0.08350 -0.08034 -1.73326 D38 1.67014 -0.00475 0.00000 0.00316 0.00006 1.67020 D39 -1.17210 -0.00441 0.00000 -0.05727 -0.05986 -1.23196 D40 -0.86311 0.00177 0.00000 0.16731 0.16987 -0.69324 D41 1.11374 -0.00069 0.00000 0.17359 0.17578 1.28952 D42 -2.99881 0.00359 0.00000 0.17584 0.17480 -2.82401 D43 -1.02196 0.00114 0.00000 0.18212 0.18071 -0.84126 D44 1.17005 0.00154 0.00000 0.17058 0.17016 1.34021 D45 -3.13628 -0.00091 0.00000 0.17687 0.17607 -2.96021 D46 0.13565 -0.00266 0.00000 -0.05081 -0.05024 0.08541 D47 -2.77390 -0.00221 0.00000 -0.09434 -0.09439 -2.86829 D48 2.98418 -0.00309 0.00000 0.00929 0.00920 2.99338 D49 0.07463 -0.00264 0.00000 -0.03423 -0.03495 0.03968 D50 0.75384 -0.00371 0.00000 -0.13312 -0.13626 0.61758 D51 1.98763 -0.00847 0.00000 0.03570 0.03750 2.02513 D52 -0.09493 0.00413 0.00000 0.04600 0.04584 -0.04910 D53 -2.62267 -0.00191 0.00000 0.04340 0.04238 -2.58029 D54 -1.20592 -0.00652 0.00000 0.03529 0.03691 -1.16902 D55 2.99470 0.00608 0.00000 0.04559 0.04525 3.03994 D56 0.46696 0.00004 0.00000 0.04299 0.04179 0.50874 D57 0.05681 -0.00293 0.00000 -0.01463 -0.01468 0.04214 D58 -3.04259 -0.00455 0.00000 -0.01416 -0.01406 -3.05665 D59 -1.83589 0.00007 0.00000 -0.09753 -0.09716 -1.93305 D60 1.51188 0.00159 0.00000 -0.00587 -0.00581 1.50607 D61 0.09274 -0.00368 0.00000 -0.05732 -0.05705 0.03569 D62 -2.84267 -0.00216 0.00000 0.03434 0.03430 -2.80837 D63 2.53162 0.00178 0.00000 -0.05929 -0.05899 2.47263 D64 -0.40380 0.00330 0.00000 0.03236 0.03236 -0.37144 D65 -1.41085 -0.00376 0.00000 -0.10646 -0.10834 -1.51919 D66 2.48957 -0.01053 0.00000 -0.10146 -0.10366 2.38591 D67 -0.06227 0.00216 0.00000 0.05024 0.05037 -0.01190 D68 3.08635 0.00137 0.00000 0.05805 0.05797 -3.13886 D69 2.88830 0.00063 0.00000 -0.03487 -0.03457 2.85373 D70 -0.24626 -0.00016 0.00000 -0.02706 -0.02697 -0.27323 D71 0.00086 0.00059 0.00000 -0.02023 -0.02035 -0.01949 D72 3.13698 0.00121 0.00000 -0.02633 -0.02631 3.11067 Item Value Threshold Converged? Maximum Force 0.012545 0.000450 NO RMS Force 0.003865 0.000300 NO Maximum Displacement 0.415168 0.001800 NO RMS Displacement 0.124852 0.001200 NO Predicted change in Energy=-1.725164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351897 -1.035218 2.022951 2 6 0 0.765315 -0.425445 2.786258 3 6 0 0.697322 1.087827 2.922899 4 6 0 -0.544657 1.634080 2.318026 5 6 0 -1.729992 0.883236 2.415155 6 6 0 -1.626106 -0.506245 2.204841 7 1 0 1.660098 1.574743 2.657683 8 1 0 1.772311 -0.885978 2.548900 9 1 0 0.574406 -0.842446 3.837383 10 1 0 -0.168930 -1.994114 1.517196 11 1 0 -0.598474 2.739976 2.305952 12 1 0 -2.719341 1.358314 2.422893 13 1 0 -2.520370 -1.115041 2.011494 14 1 0 0.615298 1.273814 4.030388 15 6 0 1.281708 1.771881 0.222618 16 6 0 -0.173779 1.410323 0.361591 17 6 0 -0.266492 0.070898 -0.061358 18 6 0 1.089645 -0.402038 -0.403094 19 8 0 2.008298 0.653759 -0.203720 20 1 0 -0.884631 2.222929 0.145398 21 1 0 -1.156965 -0.466759 -0.380444 22 8 0 1.565537 -1.449386 -0.812271 23 8 0 1.903094 2.813351 0.358209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484124 0.000000 3 C 2.533395 1.520949 0.000000 4 C 2.692467 2.485339 1.485522 0.000000 5 C 2.394460 2.841992 2.488275 1.406492 0.000000 6 C 1.391583 2.462411 2.907747 2.400695 1.409143 7 H 3.356026 2.194976 1.111019 2.231554 3.468387 8 H 2.193434 1.132461 2.278461 3.431083 3.926083 9 H 2.046304 1.146822 2.139473 3.113507 3.211069 10 H 1.099430 2.223522 3.496391 3.734472 3.394464 11 H 3.793809 3.480015 2.188449 1.107271 2.177095 12 H 3.390242 3.931496 3.463634 2.194607 1.097530 13 H 2.169971 3.445508 4.004601 3.399275 2.186493 14 H 3.208878 2.111361 1.125989 2.099398 2.874354 15 C 3.713445 3.415721 2.846217 2.783043 3.829783 16 C 2.961843 3.182915 2.724540 2.003810 2.629970 17 C 2.361172 3.069185 3.296797 2.860486 2.989120 18 C 2.892172 3.205886 3.665494 3.771102 4.188653 19 O 3.658037 3.413159 3.418014 3.719920 4.570118 20 H 3.797965 4.087829 3.391983 2.276541 2.767889 21 H 2.597612 3.704709 4.094776 3.474217 3.156932 22 O 3.447691 3.825992 4.598124 4.874365 5.168937 23 O 4.761075 4.204731 3.317974 3.350081 4.599530 6 7 8 9 10 6 C 0.000000 7 H 3.915956 0.000000 8 H 3.436831 2.465679 0.000000 9 H 2.760521 2.900555 1.759846 0.000000 10 H 2.193164 4.169267 2.461867 2.694838 0.000000 11 H 3.406495 2.565664 4.339031 4.068744 4.818532 12 H 2.172393 4.391066 5.022714 4.206293 4.308556 13 H 1.098965 5.012864 4.332249 3.603584 2.558587 14 H 3.394867 1.751138 2.863248 2.125436 4.196486 15 C 4.192189 2.472162 3.566019 4.516803 4.238278 16 C 3.029861 2.943159 3.720831 4.209024 3.595224 17 C 2.705052 3.656021 3.447575 4.091637 2.601082 18 C 3.766629 3.688013 3.068306 4.294308 2.793964 19 O 4.511726 3.026068 3.162814 4.541496 3.835766 20 H 3.498498 3.634195 4.743571 5.015583 4.491938 21 H 2.627803 4.618852 4.163827 4.574806 2.628700 22 O 4.492111 4.603790 3.414330 4.792702 2.954914 23 O 5.185077 2.623124 4.301310 5.218708 5.361739 11 12 13 14 15 11 H 0.000000 12 H 2.533919 0.000000 13 H 4.317586 2.515218 0.000000 14 H 2.568376 3.702836 4.428879 0.000000 15 C 2.968597 4.584827 5.098057 3.897600 0.000000 16 C 2.393509 3.275906 3.821796 3.755177 1.506148 17 C 3.583064 3.720943 3.283768 4.355106 2.317522 18 C 4.478943 5.058994 4.401229 4.763324 2.270314 19 O 4.176843 5.453996 5.342720 4.500288 1.399962 20 H 2.239915 3.049706 4.159327 4.271271 2.214144 21 H 4.220401 3.691965 2.828517 5.062208 3.364865 22 O 5.653053 6.058849 4.977958 5.636499 3.395308 23 O 3.171266 5.267538 6.142690 4.184913 1.220313 16 17 18 19 20 16 C 0.000000 17 C 1.407672 0.000000 18 C 2.337870 1.476333 0.000000 19 O 2.377694 2.352587 1.413641 0.000000 20 H 1.101081 2.248573 3.330024 3.309565 0.000000 21 H 2.245151 1.088041 2.247657 3.362393 2.754105 22 O 3.546985 2.496290 1.220998 2.233739 4.517339 23 O 2.506372 3.521958 3.402941 2.233981 2.857499 21 22 23 21 H 0.000000 22 O 2.926439 0.000000 23 O 4.546283 4.433384 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 1.288611 1.371501 0.413030 2 6 0 1.066021 0.465474 1.567237 3 6 0 1.085144 -1.017657 1.230720 4 6 0 1.410806 -1.247316 -0.200355 5 6 0 2.331185 -0.389870 -0.829566 6 6 0 2.222993 0.985638 -0.543288 7 1 0 0.209186 -1.553450 1.654968 8 1 0 0.261457 0.832518 2.274643 9 1 0 2.010385 0.656396 2.189271 10 1 0 0.871720 2.387436 0.466164 11 1 0 1.344155 -2.305455 -0.519651 12 1 0 2.951837 -0.721572 -1.671788 13 1 0 2.722371 1.733415 -1.175091 14 1 0 1.948537 -1.435842 1.820232 15 6 0 -1.370409 -1.146472 -0.202674 16 6 0 -0.272860 -0.639177 -1.100738 17 6 0 -0.413480 0.761446 -1.105472 18 6 0 -1.525869 1.118513 -0.202890 19 8 0 -2.074611 -0.065422 0.340764 20 1 0 -0.031818 -1.282647 -1.961101 21 1 0 -0.016254 1.468338 -1.830970 22 8 0 -2.057294 2.159993 0.148883 23 8 0 -1.768649 -2.263524 0.085017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155663 0.8643449 0.6691273 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 468.9821946744 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998237 -0.046400 0.010650 -0.035453 Ang= -6.81 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) = -0.346325516280E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 0.000223431 0.009491755 -0.015958395 2 6 0.001046807 -0.021130759 0.017141221 3 6 0.000067443 -0.016751378 0.012046621 4 6 0.000160361 0.009788789 -0.000007094 5 6 0.004587125 -0.013809519 -0.007966575 6 6 0.001174773 0.008903476 -0.002840288 7 1 0.000124971 0.004043250 -0.012130717 8 1 -0.006625816 0.013589156 -0.008601428 9 1 0.003331590 0.001629416 -0.002418762 10 1 -0.001799029 -0.002535528 0.004549480 11 1 -0.001356341 -0.000396235 0.002145304 12 1 0.000645875 0.001626722 0.001142257 13 1 -0.000487108 0.000867762 0.001057917 14 1 -0.000735428 0.004759130 0.004694311 15 6 -0.002310765 0.003128986 0.000207074 16 6 0.003601289 0.008540457 -0.008185505 17 6 -0.000317513 -0.006016162 0.015861264 18 6 -0.000810347 -0.000633671 0.000578107 19 8 0.000773896 -0.000708898 -0.000424698 20 1 -0.002703167 -0.004455900 -0.002852316 21 1 -0.000312861 0.000187877 0.000093836 22 8 0.000037773 -0.000665569 0.000492259 23 8 0.001683044 0.000546845 0.001376128 ------------------------------------------------------------------- Cartesian Forces: Max 0.021130759 RMS 0.006644030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013664651 RMS 0.003770712 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 --- -0.02491 0.00286 0.00613 0.00694 0.00923 Eigenvalues --- 0.01052 0.01168 0.01347 0.01658 0.01773 Eigenvalues --- 0.01827 0.02067 0.02520 0.02629 0.02661 Eigenvalues --- 0.02831 0.03220 0.03734 0.04719 0.04996 Eigenvalues --- 0.05312 0.06729 0.06766 0.07861 0.08814 Eigenvalues --- 0.09825 0.10726 0.11085 0.11339 0.11598 Eigenvalues --- 0.12690 0.12914 0.15685 0.16159 0.18006 Eigenvalues --- 0.18192 0.21961 0.23905 0.25684 0.30378 Eigenvalues --- 0.30730 0.31757 0.32920 0.34189 0.35041 Eigenvalues --- 0.35128 0.36063 0.36840 0.37002 0.37810 Eigenvalues --- 0.38251 0.41868 0.46608 0.47510 0.50449 Eigenvalues --- 0.55336 0.65031 0.70303 0.76510 0.87688 Eigenvalues --- 1.18809 1.20125 1.69380 Eigenvectors required to have negative eigenvalues: R12 D63 D53 D56 D24 1 0.42187 0.27628 -0.23835 -0.21143 -0.19145 D28 D64 D20 D65 D50 1 -0.18878 0.18205 -0.17717 0.16529 0.15690 RFO step: Lambda0=5.502093729D-04 Lambda=-1.95704251D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.06258131 RMS(Int)= 0.00633705 Iteration 2 RMS(Cart)= 0.00573938 RMS(Int)= 0.00197170 Iteration 3 RMS(Cart)= 0.00009840 RMS(Int)= 0.00196942 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00196942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80459 0.00247 0.00000 0.00927 0.01037 2.81495 R2 2.62971 -0.00257 0.00000 0.00863 0.00690 2.63662 R3 2.07762 -0.00018 0.00000 -0.00045 -0.00045 2.07717 R4 2.87418 0.00066 0.00000 0.02101 0.02224 2.89642 R5 2.14004 -0.00962 0.00000 -0.03135 -0.03135 2.10869 R6 2.16718 -0.00336 0.00000 -0.04035 -0.04035 2.12683 R7 2.80723 0.00150 0.00000 0.01077 0.01064 2.81787 R8 2.09952 0.00478 0.00000 0.01531 0.01531 2.11483 R9 2.12781 0.00546 0.00000 0.00456 0.00456 2.13237 R10 2.65788 -0.00310 0.00000 0.00956 0.01018 2.66806 R11 2.09244 0.00156 0.00000 -0.00285 -0.00275 2.08969 R12 3.78665 -0.01366 0.00000 -0.00293 -0.00263 3.78402 R13 4.30204 -0.00116 0.00000 0.03403 0.03426 4.33630 R14 2.66289 -0.01071 0.00000 -0.04145 -0.04274 2.62015 R15 2.07403 0.00013 0.00000 0.00139 0.00139 2.07542 R16 2.07674 -0.00027 0.00000 -0.00044 -0.00044 2.07630 R17 4.23283 0.00489 0.00000 0.06427 0.06369 4.29652 R18 2.84621 -0.00039 0.00000 -0.00142 -0.00156 2.84465 R19 2.64555 0.00211 0.00000 -0.00035 -0.00066 2.64489 R20 2.30606 0.00148 0.00000 0.00079 0.00079 2.30685 R21 2.66011 0.00010 0.00000 0.01330 0.01353 2.67364 R22 2.08074 0.00162 0.00000 -0.00417 -0.00411 2.07663 R23 2.78987 -0.00043 0.00000 0.00412 0.00439 2.79425 R24 2.05610 0.00014 0.00000 -0.00072 -0.00072 2.05538 R25 2.67139 0.00174 0.00000 0.00145 0.00139 2.67279 R26 2.30735 0.00042 0.00000 0.00072 0.00072 2.30807 A1 2.05542 0.00205 0.00000 0.00439 0.00590 2.06132 A2 2.05970 -0.00114 0.00000 -0.01161 -0.01381 2.04590 A3 2.14605 -0.00116 0.00000 -0.00756 -0.00906 2.13698 A4 2.00572 -0.00338 0.00000 0.00261 0.00081 2.00653 A5 1.97631 0.00253 0.00000 -0.00927 -0.02145 1.95486 A6 1.76878 0.00511 0.00000 0.07543 0.07554 1.84432 A7 2.05239 -0.00521 0.00000 -0.12778 -0.13144 1.92095 A8 1.84626 0.00074 0.00000 0.00777 0.00672 1.85298 A9 1.76426 0.00303 0.00000 0.10935 0.11075 1.87501 A10 1.94621 -0.00197 0.00000 -0.04769 -0.04775 1.89846 A11 1.95612 0.00256 0.00000 0.05444 0.04124 1.99736 A12 1.82964 0.00438 0.00000 0.08935 0.08897 1.91860 A13 2.05573 -0.00603 0.00000 -0.12616 -0.12470 1.93102 A14 1.85339 0.00086 0.00000 0.02248 0.02259 1.87598 A15 1.79828 0.00184 0.00000 0.04286 0.04002 1.83830 A16 2.07165 0.00212 0.00000 0.02926 0.02911 2.10076 A17 1.99581 0.00133 0.00000 0.02053 0.02063 2.01644 A18 1.77394 -0.00536 0.00000 0.01170 0.01153 1.78547 A19 2.22504 -0.00399 0.00000 0.00630 0.00610 2.23115 A20 2.08630 -0.00083 0.00000 -0.05364 -0.05411 2.03219 A21 1.73533 -0.00237 0.00000 -0.02947 -0.02833 1.70700 A22 1.64901 -0.00336 0.00000 -0.03582 -0.03483 1.61418 A23 1.68090 0.00277 0.00000 0.02471 0.02395 1.70485 A24 2.04200 0.00129 0.00000 -0.00602 -0.00565 2.03635 A25 2.12834 -0.00166 0.00000 -0.00081 -0.00125 2.12709 A26 2.08786 -0.00006 0.00000 0.01224 0.01214 2.10000 A27 2.05086 -0.00042 0.00000 -0.01625 -0.01818 2.03267 A28 2.10775 0.00107 0.00000 0.00314 0.00416 2.11191 A29 2.10890 -0.00111 0.00000 0.01137 0.01215 2.12105 A30 1.91550 -0.00241 0.00000 0.00191 0.00162 1.91713 A31 2.32773 0.00209 0.00000 0.00323 0.00331 2.33104 A32 2.03889 0.00040 0.00000 -0.00442 -0.00434 2.03455 A33 1.81537 0.00138 0.00000 0.00055 0.00074 1.81612 A34 1.96863 -0.01248 0.00000 -0.00871 -0.00911 1.95952 A35 1.83832 0.00266 0.00000 0.00228 0.00246 1.84078 A36 2.01374 -0.00041 0.00000 -0.03416 -0.03432 1.97942 A37 2.21519 0.00164 0.00000 0.01946 0.01938 2.23457 A38 1.89006 -0.00088 0.00000 -0.00604 -0.00725 1.88280 A39 2.22965 -0.00017 0.00000 -0.01008 -0.01229 2.21736 A40 2.12422 0.00086 0.00000 -0.01337 -0.01563 2.10859 A41 1.90185 -0.00014 0.00000 0.00344 0.00380 1.90565 A42 2.36084 -0.00021 0.00000 -0.00168 -0.00187 2.35897 A43 2.02042 0.00036 0.00000 -0.00168 -0.00187 2.01855 A44 1.87777 0.00095 0.00000 0.00032 0.00007 1.87784 A45 1.46911 -0.00588 0.00000 -0.00867 -0.00912 1.45999 D1 -0.67364 -0.00163 0.00000 -0.01789 -0.01711 -0.69075 D2 -3.10051 0.00781 0.00000 0.19751 0.20009 -2.90042 D3 1.30768 0.00085 0.00000 0.03718 0.03871 1.34640 D4 2.68505 -0.00025 0.00000 0.05484 0.05458 2.73963 D5 0.25817 0.00918 0.00000 0.27025 0.27179 0.52996 D6 -1.61682 0.00223 0.00000 0.10992 0.11041 -1.50641 D7 0.61384 0.00350 0.00000 0.06649 0.06687 0.68071 D8 -2.71551 0.00062 0.00000 0.05738 0.05740 -2.65811 D9 -2.75637 0.00208 0.00000 -0.01054 -0.00928 -2.76565 D10 0.19746 -0.00080 0.00000 -0.01965 -0.01875 0.17871 D11 0.06071 0.00055 0.00000 -0.03518 -0.03537 0.02535 D12 -2.28623 0.00867 0.00000 0.14005 0.14226 -2.14397 D13 2.05880 0.00306 0.00000 0.01822 0.01625 2.07504 D14 2.45517 -0.00599 0.00000 -0.20694 -0.20291 2.25226 D15 0.10822 0.00213 0.00000 -0.03170 -0.02528 0.08295 D16 -1.82994 -0.00348 0.00000 -0.15353 -0.15129 -1.98123 D17 -1.87481 -0.00442 0.00000 -0.13185 -0.13205 -2.00686 D18 2.06143 0.00370 0.00000 0.04338 0.04557 2.10701 D19 0.12327 -0.00191 0.00000 -0.07844 -0.08044 0.04283 D20 0.62183 -0.00113 0.00000 0.05027 0.05009 0.67192 D21 -3.04613 0.00347 0.00000 0.02633 0.02485 -3.02128 D22 -1.25724 0.00432 0.00000 0.06687 0.06538 -1.19186 D23 -1.51002 0.00640 0.00000 0.06719 0.06585 -1.44417 D24 2.91918 -0.00536 0.00000 -0.04364 -0.03919 2.87998 D25 -0.74878 -0.00076 0.00000 -0.06759 -0.06443 -0.81321 D26 1.04011 0.00009 0.00000 -0.02705 -0.02390 1.01621 D27 0.78733 0.00217 0.00000 -0.02673 -0.02344 0.76389 D28 -1.36149 -0.00582 0.00000 -0.04444 -0.04320 -1.40469 D29 1.25374 -0.00122 0.00000 -0.06839 -0.06844 1.18531 D30 3.04263 -0.00037 0.00000 -0.02785 -0.02791 3.01472 D31 2.78985 0.00171 0.00000 -0.02753 -0.02744 2.76241 D32 -0.73189 0.00076 0.00000 -0.01105 -0.01049 -0.74238 D33 2.64914 0.00278 0.00000 -0.03817 -0.03820 2.61094 D34 2.96366 -0.00480 0.00000 -0.01010 -0.00810 2.95556 D35 0.06150 -0.00278 0.00000 -0.03723 -0.03581 0.02570 D36 1.16890 -0.00638 0.00000 -0.00516 -0.00471 1.16419 D37 -1.73326 -0.00436 0.00000 -0.03228 -0.03242 -1.76567 D38 1.67020 -0.00611 0.00000 -0.01377 -0.01314 1.65706 D39 -1.23196 -0.00409 0.00000 -0.04089 -0.04085 -1.27281 D40 -0.69324 -0.00152 0.00000 -0.02797 -0.02815 -0.72139 D41 1.28952 -0.00329 0.00000 -0.02895 -0.02897 1.26054 D42 -2.82401 -0.00123 0.00000 -0.05290 -0.05304 -2.87706 D43 -0.84126 -0.00300 0.00000 -0.05388 -0.05387 -0.89513 D44 1.34021 -0.00055 0.00000 0.00320 0.00367 1.34388 D45 -2.96021 -0.00232 0.00000 0.00222 0.00284 -2.95737 D46 0.08541 -0.00238 0.00000 -0.06233 -0.06256 0.02285 D47 -2.86829 0.00025 0.00000 -0.05229 -0.05211 -2.92040 D48 2.99338 -0.00459 0.00000 -0.03767 -0.03718 2.95620 D49 0.03968 -0.00196 0.00000 -0.02762 -0.02673 0.01295 D50 0.61758 -0.00114 0.00000 -0.03931 -0.03913 0.57845 D51 2.02513 -0.00868 0.00000 0.03087 0.03065 2.05578 D52 -0.04910 0.00358 0.00000 0.03942 0.03949 -0.00960 D53 -2.58029 -0.00182 0.00000 0.04500 0.04470 -2.53559 D54 -1.16902 -0.00672 0.00000 0.04856 0.04846 -1.12056 D55 3.03994 0.00553 0.00000 0.05712 0.05729 3.09724 D56 0.50874 0.00014 0.00000 0.06269 0.06251 0.57125 D57 0.04214 -0.00261 0.00000 -0.01557 -0.01570 0.02644 D58 -3.05665 -0.00428 0.00000 -0.03021 -0.03035 -3.08700 D59 -1.93305 -0.00027 0.00000 -0.04415 -0.04413 -1.97718 D60 1.50607 0.00029 0.00000 0.06683 0.06666 1.57273 D61 0.03569 -0.00303 0.00000 -0.04632 -0.04617 -0.01047 D62 -2.80837 -0.00247 0.00000 0.06466 0.06463 -2.74374 D63 2.47263 0.00232 0.00000 -0.07931 -0.07943 2.39320 D64 -0.37144 0.00288 0.00000 0.03167 0.03137 -0.34007 D65 -1.51919 -0.00349 0.00000 -0.02611 -0.02570 -1.54490 D66 2.38591 -0.01040 0.00000 -0.00509 -0.00460 2.38131 D67 -0.01190 0.00169 0.00000 0.03930 0.03909 0.02718 D68 -3.13886 0.00043 0.00000 0.03128 0.03110 -3.10776 D69 2.85373 0.00099 0.00000 -0.06307 -0.06291 2.79082 D70 -0.27323 -0.00027 0.00000 -0.07109 -0.07089 -0.34412 D71 -0.01949 0.00061 0.00000 -0.01345 -0.01342 -0.03291 D72 3.11067 0.00159 0.00000 -0.00720 -0.00719 3.10348 Item Value Threshold Converged? Maximum Force 0.013665 0.000450 NO RMS Force 0.003771 0.000300 NO Maximum Displacement 0.397105 0.001800 NO RMS Displacement 0.064129 0.001200 NO Predicted change in Energy=-1.351600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391508 -0.990058 1.970425 2 6 0 0.743348 -0.437713 2.761596 3 6 0 0.701180 1.078557 2.981534 4 6 0 -0.534809 1.621188 2.347963 5 6 0 -1.745779 0.898040 2.411263 6 6 0 -1.665947 -0.469596 2.197598 7 1 0 1.605726 1.625155 2.613485 8 1 0 1.732038 -0.735830 2.338761 9 1 0 0.658393 -0.904874 3.781999 10 1 0 -0.229007 -1.950537 1.461212 11 1 0 -0.619810 2.723671 2.336184 12 1 0 -2.721861 1.401342 2.423015 13 1 0 -2.564666 -1.077455 2.024324 14 1 0 0.644084 1.305629 4.085379 15 6 0 1.282539 1.747956 0.245351 16 6 0 -0.164085 1.360502 0.397507 17 6 0 -0.232459 -0.000163 0.015854 18 6 0 1.127381 -0.431354 -0.373156 19 8 0 2.025393 0.646909 -0.195995 20 1 0 -0.862060 2.170603 0.144204 21 1 0 -1.109599 -0.538895 -0.335420 22 8 0 1.619462 -1.464753 -0.799426 23 8 0 1.893444 2.794138 0.395290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489609 0.000000 3 C 2.548622 1.532718 0.000000 4 C 2.642286 2.458424 1.491151 0.000000 5 C 2.365017 2.846528 2.519009 1.411877 0.000000 6 C 1.395237 2.474634 2.935068 2.381902 1.386525 7 H 3.352880 2.240771 1.119121 2.156944 3.435429 8 H 2.170196 1.115873 2.183535 3.270201 3.843176 9 H 2.095555 1.125468 2.139292 3.140251 3.302947 10 H 1.099193 2.219259 3.514547 3.692840 3.364162 11 H 3.738674 3.468936 2.206330 1.105817 2.146246 12 H 3.369596 3.937567 3.483295 2.199355 1.098265 13 H 2.175583 3.449028 4.028695 3.392305 2.173218 14 H 3.288717 2.191231 1.128404 2.123200 2.946224 15 C 3.643492 3.376295 2.876242 2.782050 3.818932 16 C 2.837415 3.105790 2.739594 2.002417 2.602083 17 C 2.196710 2.946650 3.290984 2.856384 2.972354 18 C 2.848077 3.158195 3.703434 3.792136 4.216079 19 O 3.635167 3.401086 3.469373 3.738392 4.591579 20 H 3.680528 4.028820 3.418586 2.294669 2.745894 21 H 2.456852 3.610424 4.110627 3.492404 3.164454 22 O 3.455634 3.808315 4.648368 4.906116 5.216911 23 O 4.692781 4.167371 3.324661 3.329438 4.572010 6 7 8 9 10 6 C 0.000000 7 H 3.907017 0.000000 8 H 3.411322 2.380268 0.000000 9 H 2.846463 2.943452 1.806717 0.000000 10 H 2.190948 4.180855 2.468057 2.695727 0.000000 11 H 3.363118 2.497327 4.183221 4.109807 4.771428 12 H 2.160133 4.337554 4.940832 4.311796 4.286547 13 H 1.098732 5.004335 4.321718 3.675230 2.556301 14 H 3.471510 1.786987 2.898599 2.231270 4.272138 15 C 4.174012 2.393238 3.279269 4.464856 4.176355 16 C 2.974084 2.848304 3.429046 4.154899 3.478313 17 C 2.652407 3.573271 3.129912 3.974414 2.427556 18 C 3.796435 3.657604 2.795140 4.208264 2.740914 19 O 4.538927 3.004374 2.902242 4.483431 3.817771 20 H 3.439958 3.533388 4.471329 5.000389 4.372535 21 H 2.594322 4.555451 3.907036 4.495873 2.448686 22 O 4.557017 4.603877 3.223696 4.714507 2.960288 23 O 5.154564 2.523825 4.032840 5.165059 5.305933 11 12 13 14 15 11 H 0.000000 12 H 2.484897 0.000000 13 H 4.281154 2.515571 0.000000 14 H 2.582237 3.755289 4.497011 0.000000 15 C 2.990406 4.571387 5.093984 3.917791 0.000000 16 C 2.413376 3.262908 3.788529 3.775784 1.505322 17 C 3.599061 3.735741 3.260935 4.362849 2.324610 18 C 4.510807 5.098432 4.449333 4.809285 2.270687 19 O 4.209746 5.474011 5.382554 4.546656 1.399615 20 H 2.273620 3.040329 4.121116 4.306914 2.188188 21 H 4.245197 3.738030 2.824121 5.101091 3.359956 22 O 5.691158 6.119290 5.062657 5.699798 3.395082 23 O 3.176236 5.229970 6.125171 4.170529 1.220730 16 17 18 19 20 16 C 0.000000 17 C 1.414829 0.000000 18 C 2.339349 1.478655 0.000000 19 O 2.378082 2.358279 1.414378 0.000000 20 H 1.098907 2.263868 3.315979 3.282494 0.000000 21 H 2.244746 1.087658 2.239881 3.354660 2.762733 22 O 3.549050 2.497863 1.221377 2.233389 4.501578 23 O 2.507737 3.531508 3.403111 2.231058 2.836308 21 22 23 21 H 0.000000 22 O 2.918954 0.000000 23 O 4.545471 4.431767 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 1.203861 1.379927 0.380036 2 6 0 0.997548 0.493806 1.559510 3 6 0 1.124588 -1.006288 1.271759 4 6 0 1.469449 -1.191410 -0.167106 5 6 0 2.363723 -0.305421 -0.806398 6 6 0 2.209663 1.043823 -0.526652 7 1 0 0.220041 -1.607669 1.541144 8 1 0 0.031188 0.703936 2.076392 9 1 0 1.826107 0.746333 2.278118 10 1 0 0.759252 2.384317 0.421839 11 1 0 1.472020 -2.237403 -0.525889 12 1 0 3.010167 -0.630045 -1.632785 13 1 0 2.714079 1.815705 -1.124126 14 1 0 1.966764 -1.444878 1.881408 15 6 0 -1.311414 -1.180252 -0.247584 16 6 0 -0.206666 -0.596940 -1.087388 17 6 0 -0.384727 0.805212 -1.024110 18 6 0 -1.571124 1.074629 -0.183695 19 8 0 -2.091880 -0.151341 0.291988 20 1 0 0.043973 -1.208644 -1.965224 21 1 0 -0.028892 1.543832 -1.738827 22 8 0 -2.174046 2.077064 0.167549 23 8 0 -1.657087 -2.321723 0.012677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328517 0.8678112 0.6689482 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 470.2398609577 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.007949 0.008520 -0.018907 Ang= -2.55 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) = -0.445431574100E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018967938 0.001544871 -0.022224534 2 6 0.005807613 0.004513474 0.008420183 3 6 -0.013677047 -0.007842292 -0.000268112 4 6 0.004678730 0.017612828 -0.016484641 5 6 -0.005521354 -0.014009619 -0.001810680 6 6 -0.014414987 0.008449024 -0.000223412 7 1 0.002102601 -0.004500723 -0.002395186 8 1 0.001324964 -0.000870979 -0.003838933 9 1 0.002327648 -0.003991563 0.001051605 10 1 -0.001521944 -0.006147037 0.007085605 11 1 0.002326265 0.001815480 0.002252322 12 1 0.000975483 0.001978004 0.002117840 13 1 -0.000481179 -0.000324133 0.001653194 14 1 0.000846790 -0.002562820 -0.001258239 15 6 -0.002404764 0.002628976 -0.001238857 16 6 0.005909495 0.025443030 0.014559570 17 6 -0.002488777 -0.017214405 0.021136727 18 6 0.002808522 -0.000537775 -0.000343848 19 8 -0.000624347 -0.003287286 -0.000645838 20 1 -0.005491483 -0.005119214 -0.005238049 21 1 -0.002050637 0.001054993 -0.004430439 22 8 -0.000829606 0.000448212 0.001268381 23 8 0.001430074 0.000918953 0.000855338 ------------------------------------------------------------------- Cartesian Forces: Max 0.025443030 RMS 0.007922527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029272825 RMS 0.004754080 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 --- -0.03553 -0.00008 0.00279 0.00703 0.00899 Eigenvalues --- 0.00959 0.01145 0.01294 0.01675 0.01765 Eigenvalues --- 0.01868 0.02019 0.02487 0.02569 0.02665 Eigenvalues --- 0.03149 0.03456 0.04271 0.04896 0.05170 Eigenvalues --- 0.06095 0.06677 0.06731 0.07765 0.08665 Eigenvalues --- 0.09761 0.10567 0.11069 0.11311 0.11542 Eigenvalues --- 0.12599 0.12915 0.15594 0.15912 0.17964 Eigenvalues --- 0.18170 0.21940 0.23903 0.25674 0.30357 Eigenvalues --- 0.30716 0.31729 0.32943 0.34196 0.35032 Eigenvalues --- 0.35110 0.36010 0.36821 0.36987 0.37754 Eigenvalues --- 0.38268 0.41863 0.46533 0.47371 0.50382 Eigenvalues --- 0.55430 0.65030 0.70048 0.76829 0.87709 Eigenvalues --- 1.18808 1.20129 1.69464 Eigenvectors required to have negative eigenvalues: R12 D63 D53 D14 D56 1 0.38742 0.28493 -0.22918 0.22024 -0.21674 D16 D20 D62 D69 D70 1 0.17531 -0.17067 -0.17066 0.15866 0.14988 RFO step: Lambda0=5.174313056D-03 Lambda=-1.51094090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.06609542 RMS(Int)= 0.00306890 Iteration 2 RMS(Cart)= 0.00366165 RMS(Int)= 0.00107178 Iteration 3 RMS(Cart)= 0.00001169 RMS(Int)= 0.00107174 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81495 0.00284 0.00000 0.00799 0.00811 2.82306 R2 2.63662 0.01847 0.00000 0.01299 0.01295 2.64956 R3 2.07717 0.00186 0.00000 0.00496 0.00496 2.08213 R4 2.89642 -0.00117 0.00000 0.00682 0.00662 2.90304 R5 2.10869 0.00286 0.00000 -0.00781 -0.00781 2.10088 R6 2.12683 0.00243 0.00000 0.00588 0.00588 2.13270 R7 2.81787 0.00172 0.00000 -0.01414 -0.01438 2.80349 R8 2.11483 0.00029 0.00000 0.01020 0.01020 2.12503 R9 2.13237 -0.00179 0.00000 -0.01263 -0.01263 2.11974 R10 2.66806 0.00803 0.00000 -0.01238 -0.01217 2.65589 R11 2.08969 0.00496 0.00000 -0.01393 -0.01353 2.07616 R12 3.78402 -0.02927 0.00000 0.15759 0.15620 3.94022 R13 4.33630 -0.00435 0.00000 0.04918 0.04886 4.38516 R14 2.62015 -0.00038 0.00000 0.00777 0.00795 2.62810 R15 2.07542 0.00006 0.00000 0.00021 0.00021 2.07563 R16 2.07630 0.00031 0.00000 -0.00022 -0.00022 2.07608 R17 4.29652 0.00358 0.00000 0.05745 0.05888 4.35540 R18 2.84465 -0.00127 0.00000 -0.01646 -0.01566 2.82898 R19 2.64489 0.00409 0.00000 0.01397 0.01365 2.65854 R20 2.30685 0.00161 0.00000 0.00011 0.00011 2.30696 R21 2.67364 0.00941 0.00000 -0.00819 -0.00735 2.66629 R22 2.07663 0.00428 0.00000 -0.01021 -0.01029 2.06634 R23 2.79425 0.00063 0.00000 0.01634 0.01600 2.81025 R24 2.05538 0.00256 0.00000 0.00817 0.00817 2.06355 R25 2.67279 0.00089 0.00000 -0.00680 -0.00781 2.66497 R26 2.30807 -0.00116 0.00000 -0.00151 -0.00151 2.30656 A1 2.06132 -0.00229 0.00000 -0.00546 -0.00615 2.05517 A2 2.04590 0.00003 0.00000 -0.01044 -0.01257 2.03333 A3 2.13698 0.00106 0.00000 -0.01097 -0.01274 2.12424 A4 2.00653 -0.00350 0.00000 -0.02957 -0.02969 1.97684 A5 1.95486 -0.00199 0.00000 -0.00377 -0.00514 1.94972 A6 1.84432 0.00201 0.00000 -0.03228 -0.03121 1.81311 A7 1.92095 0.00265 0.00000 -0.01765 -0.01812 1.90283 A8 1.85298 0.00222 0.00000 0.08704 0.08669 1.93967 A9 1.87501 -0.00107 0.00000 0.00374 0.00325 1.87826 A10 1.89846 0.00761 0.00000 0.05575 0.05606 1.95452 A11 1.99736 -0.00821 0.00000 -0.13167 -0.13269 1.86467 A12 1.91860 -0.00012 0.00000 -0.01193 -0.01299 1.90562 A13 1.93102 0.00030 0.00000 0.05785 0.06022 1.99125 A14 1.87598 -0.00173 0.00000 0.00118 0.00060 1.87658 A15 1.83830 0.00216 0.00000 0.03361 0.03003 1.86833 A16 2.10076 -0.00268 0.00000 -0.00777 -0.01015 2.09061 A17 2.01644 0.00132 0.00000 0.02585 0.02522 2.04167 A18 1.78547 -0.00627 0.00000 -0.01987 -0.01844 1.76703 A19 2.23115 -0.00351 0.00000 -0.00055 -0.00356 2.22759 A20 2.03219 0.00338 0.00000 0.02843 0.02737 2.05956 A21 1.70700 -0.00034 0.00000 -0.03780 -0.03864 1.66836 A22 1.61418 -0.00059 0.00000 -0.06867 -0.06774 1.54644 A23 1.70485 0.00329 0.00000 -0.02754 -0.02776 1.67709 A24 2.03635 -0.00090 0.00000 0.00733 0.00742 2.04377 A25 2.12709 -0.00135 0.00000 -0.00019 -0.00054 2.12655 A26 2.10000 0.00209 0.00000 0.00005 -0.00035 2.09965 A27 2.03267 0.00105 0.00000 0.02230 0.02210 2.05477 A28 2.11191 -0.00035 0.00000 -0.00884 -0.00911 2.10280 A29 2.12105 -0.00063 0.00000 -0.00661 -0.00690 2.11416 A30 1.91713 -0.00328 0.00000 -0.01141 -0.01012 1.90701 A31 2.33104 0.00224 0.00000 0.01788 0.01720 2.34824 A32 2.03455 0.00110 0.00000 -0.00608 -0.00678 2.02778 A33 1.81612 0.00264 0.00000 -0.02708 -0.02778 1.78834 A34 1.95952 -0.01667 0.00000 -0.06258 -0.06044 1.89908 A35 1.84078 0.00270 0.00000 0.02018 0.01749 1.85827 A36 1.97942 0.00022 0.00000 0.03562 0.03133 2.01074 A37 2.23457 -0.00015 0.00000 0.04295 0.03864 2.27321 A38 1.88280 -0.00278 0.00000 -0.01340 -0.01245 1.87036 A39 2.21736 -0.00018 0.00000 -0.00479 -0.00619 2.21116 A40 2.10859 0.00197 0.00000 -0.00507 -0.00633 2.10226 A41 1.90565 0.00008 0.00000 0.00014 -0.00023 1.90542 A42 2.35897 -0.00071 0.00000 -0.00759 -0.00741 2.35156 A43 2.01855 0.00063 0.00000 0.00747 0.00765 2.02620 A44 1.87784 0.00330 0.00000 0.00390 0.00331 1.88115 A45 1.45999 -0.01147 0.00000 0.01929 0.01802 1.47801 D1 -0.69075 -0.00113 0.00000 -0.00285 -0.00204 -0.69279 D2 -2.90042 -0.00010 0.00000 0.05015 0.05076 -2.84966 D3 1.34640 0.00101 0.00000 0.06677 0.06744 1.41384 D4 2.73963 0.00303 0.00000 0.09594 0.09620 2.83583 D5 0.52996 0.00406 0.00000 0.14894 0.14900 0.67896 D6 -1.50641 0.00517 0.00000 0.16557 0.16568 -1.34073 D7 0.68071 0.00193 0.00000 -0.01118 -0.01102 0.66970 D8 -2.65811 0.00225 0.00000 0.02624 0.02600 -2.63211 D9 -2.76565 -0.00267 0.00000 -0.11528 -0.11454 -2.88019 D10 0.17871 -0.00236 0.00000 -0.07787 -0.07752 0.10119 D11 0.02535 0.00174 0.00000 0.04661 0.04636 0.07170 D12 -2.14397 0.00132 0.00000 0.02198 0.02358 -2.12038 D13 2.07504 0.00403 0.00000 0.07383 0.07291 2.14796 D14 2.25226 -0.00156 0.00000 0.00187 0.00183 2.25409 D15 0.08295 -0.00198 0.00000 -0.02276 -0.02095 0.06200 D16 -1.98123 0.00073 0.00000 0.02909 0.02838 -1.95285 D17 -2.00686 -0.00027 0.00000 0.04509 0.04523 -1.96163 D18 2.10701 -0.00070 0.00000 0.02045 0.02246 2.12947 D19 0.04283 0.00202 0.00000 0.07231 0.07179 0.11462 D20 0.67192 -0.00056 0.00000 -0.07372 -0.07357 0.59835 D21 -3.02128 0.00436 0.00000 0.02319 0.02334 -2.99794 D22 -1.19186 0.00519 0.00000 -0.01071 -0.01083 -1.20268 D23 -1.44417 0.00790 0.00000 0.05449 0.05385 -1.39031 D24 2.87998 -0.00536 0.00000 -0.16129 -0.16082 2.71916 D25 -0.81321 -0.00044 0.00000 -0.06438 -0.06391 -0.87713 D26 1.01621 0.00038 0.00000 -0.09828 -0.09808 0.91813 D27 0.76389 0.00310 0.00000 -0.03308 -0.03340 0.73050 D28 -1.40469 -0.00361 0.00000 -0.09076 -0.09028 -1.49497 D29 1.18531 0.00131 0.00000 0.00614 0.00663 1.19193 D30 3.01472 0.00214 0.00000 -0.02775 -0.02754 2.98719 D31 2.76241 0.00485 0.00000 0.03745 0.03714 2.79956 D32 -0.74238 0.00265 0.00000 0.06239 0.06160 -0.68078 D33 2.61094 0.00325 0.00000 0.02430 0.02345 2.63439 D34 2.95556 -0.00168 0.00000 -0.03443 -0.03548 2.92009 D35 0.02570 -0.00107 0.00000 -0.07253 -0.07363 -0.04794 D36 1.16419 -0.00611 0.00000 0.01036 0.01144 1.17563 D37 -1.76567 -0.00550 0.00000 -0.02774 -0.02672 -1.79239 D38 1.65706 -0.00453 0.00000 -0.00659 -0.00587 1.65119 D39 -1.27281 -0.00393 0.00000 -0.04469 -0.04402 -1.31683 D40 -0.72139 -0.00133 0.00000 -0.08636 -0.08722 -0.80861 D41 1.26054 -0.00424 0.00000 -0.10605 -0.10635 1.15419 D42 -2.87706 0.00359 0.00000 -0.05860 -0.05896 -2.93602 D43 -0.89513 0.00069 0.00000 -0.07829 -0.07809 -0.97322 D44 1.34388 -0.00057 0.00000 -0.07319 -0.07376 1.27012 D45 -2.95737 -0.00348 0.00000 -0.09288 -0.09289 -3.05026 D46 0.02285 -0.00073 0.00000 -0.00175 -0.00210 0.02075 D47 -2.92040 -0.00109 0.00000 -0.03913 -0.03913 -2.95953 D48 2.95620 -0.00176 0.00000 0.03567 0.03539 2.99159 D49 0.01295 -0.00212 0.00000 -0.00171 -0.00164 0.01131 D50 0.57845 -0.00096 0.00000 0.09989 0.09960 0.67805 D51 2.05578 -0.01289 0.00000 -0.03204 -0.03049 2.02530 D52 -0.00960 0.00350 0.00000 0.04176 0.04200 0.03239 D53 -2.53559 0.00043 0.00000 -0.08638 -0.08671 -2.62231 D54 -1.12056 -0.01063 0.00000 -0.01749 -0.01624 -1.13679 D55 3.09724 0.00577 0.00000 0.05630 0.05625 -3.12970 D56 0.57125 0.00270 0.00000 -0.07184 -0.07246 0.49879 D57 0.02644 -0.00248 0.00000 -0.01559 -0.01534 0.01110 D58 -3.08700 -0.00436 0.00000 -0.02794 -0.02722 -3.11422 D59 -1.97718 0.00026 0.00000 0.00068 0.00095 -1.97624 D60 1.57273 0.00247 0.00000 0.06282 0.06253 1.63527 D61 -0.01047 -0.00298 0.00000 -0.04944 -0.04968 -0.06015 D62 -2.74374 -0.00076 0.00000 0.01270 0.01191 -2.73183 D63 2.39320 0.00117 0.00000 0.09878 0.10034 2.49354 D64 -0.34007 0.00338 0.00000 0.16092 0.16193 -0.17814 D65 -1.54490 -0.00535 0.00000 0.07819 0.07807 -1.46683 D66 2.38131 -0.01055 0.00000 -0.07474 -0.07817 2.30315 D67 0.02718 0.00160 0.00000 0.04263 0.04250 0.06969 D68 -3.10776 0.00094 0.00000 0.03716 0.03693 -3.07083 D69 2.79082 -0.00095 0.00000 -0.01463 -0.01431 2.77652 D70 -0.34412 -0.00161 0.00000 -0.02010 -0.01988 -0.36400 D71 -0.03291 0.00052 0.00000 -0.01582 -0.01597 -0.04888 D72 3.10348 0.00103 0.00000 -0.01161 -0.01162 3.09186 Item Value Threshold Converged? Maximum Force 0.029273 0.000450 NO RMS Force 0.004754 0.000300 NO Maximum Displacement 0.330104 0.001800 NO RMS Displacement 0.066462 0.001200 NO Predicted change in Energy=-6.826628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414225 -1.000964 1.969330 2 6 0 0.726282 -0.477192 2.779666 3 6 0 0.689146 1.047339 2.965157 4 6 0 -0.531993 1.649004 2.375485 5 6 0 -1.743855 0.937744 2.403029 6 6 0 -1.679006 -0.433269 2.178868 7 1 0 1.649799 1.450471 2.541867 8 1 0 1.707351 -0.765372 2.343300 9 1 0 0.622764 -1.010139 3.769080 10 1 0 -0.295944 -2.013319 1.550827 11 1 0 -0.578459 2.746006 2.337060 12 1 0 -2.715446 1.449226 2.431863 13 1 0 -2.589690 -1.026024 2.016864 14 1 0 0.687330 1.285347 4.061332 15 6 0 1.240076 1.822845 0.192462 16 6 0 -0.179589 1.371066 0.339290 17 6 0 -0.190140 -0.012002 0.060417 18 6 0 1.192145 -0.390139 -0.336864 19 8 0 2.035055 0.732961 -0.206726 20 1 0 -0.934753 2.137106 0.142910 21 1 0 -1.044146 -0.603092 -0.276798 22 8 0 1.722008 -1.416067 -0.732495 23 8 0 1.816691 2.890927 0.323024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493900 0.000000 3 C 2.530740 1.536223 0.000000 4 C 2.683498 2.503463 1.483541 0.000000 5 C 2.390523 2.871493 2.499498 1.405438 0.000000 6 C 1.402089 2.479575 2.901481 2.385405 1.390731 7 H 3.255385 2.150655 1.124520 2.197116 3.434975 8 H 2.167128 1.111738 2.170108 3.293161 3.849025 9 H 2.077145 1.128578 2.209958 3.216615 3.355775 10 H 1.101816 2.216907 3.512600 3.761434 3.395801 11 H 3.768551 3.505317 2.210610 1.098657 2.152280 12 H 3.393079 3.959488 3.469461 2.193298 1.098378 13 H 2.176129 3.446557 3.993603 3.393892 2.172775 14 H 3.288938 2.179616 1.121718 2.112126 2.963352 15 C 3.723959 3.499683 2.931343 2.817098 3.817571 16 C 2.887665 3.192506 2.784722 2.085073 2.625588 17 C 2.161529 2.906982 3.214476 2.869728 2.967132 18 C 2.876120 3.152360 3.636302 3.806257 4.229702 19 O 3.706843 3.477915 3.459934 3.754555 4.597055 20 H 3.668002 4.067686 3.433615 2.320527 2.683514 21 H 2.366473 3.534437 4.029702 3.516936 3.169423 22 O 3.469245 3.769382 4.561557 4.912710 5.232986 23 O 4.778507 4.309096 3.413362 3.357274 4.562765 6 7 8 9 10 6 C 0.000000 7 H 3.842030 0.000000 8 H 3.406573 2.225467 0.000000 9 H 2.856518 2.935210 1.808062 0.000000 10 H 2.191769 4.094621 2.489694 2.602122 0.000000 11 H 3.368088 2.585631 4.189838 4.195502 4.832096 12 H 2.163794 4.366632 4.947062 4.356635 4.315024 13 H 1.098613 4.937807 4.317298 3.659286 2.540317 14 H 3.478053 1.806208 2.863132 2.314916 4.260359 15 C 4.190096 2.413761 3.397547 4.604245 4.349790 16 C 2.981262 2.864317 3.484389 4.251748 3.596584 17 C 2.623360 3.417865 3.062613 3.925719 2.497556 18 C 3.817627 3.447374 2.754909 4.191345 2.900431 19 O 4.565676 2.866707 2.975739 4.565084 4.008067 20 H 3.362420 3.592544 4.499646 5.047783 4.429033 21 H 2.542083 4.406738 3.802892 4.394702 2.426677 22 O 4.583538 4.352437 3.143905 4.651590 3.105221 23 O 5.168591 2.650666 4.178756 5.340326 5.479266 11 12 13 14 15 11 H 0.000000 12 H 2.501467 0.000000 13 H 4.286699 2.512948 0.000000 14 H 2.590146 3.776362 4.501239 0.000000 15 C 2.959492 4.560775 5.109952 3.944945 0.000000 16 C 2.457772 3.288700 3.790631 3.822629 1.497034 17 C 3.597291 3.759802 3.257877 4.296555 2.330154 18 C 4.485567 5.130145 4.499629 4.733521 2.275914 19 O 4.165771 5.481099 5.424633 4.509746 1.406837 20 H 2.304777 2.980495 4.031862 4.325583 2.197976 21 H 4.273825 3.787097 2.797939 5.038212 3.364974 22 O 5.660138 6.157440 5.128533 5.599016 3.402699 23 O 3.132744 5.202497 6.134150 4.222356 1.220791 16 17 18 19 20 16 C 0.000000 17 C 1.410942 0.000000 18 C 2.332526 1.487122 0.000000 19 O 2.368535 2.361743 1.410243 0.000000 20 H 1.093461 2.275944 3.337791 3.303578 0.000000 21 H 2.241500 1.091983 2.247210 3.357295 2.774312 22 O 3.540184 2.501284 1.220577 2.234447 4.522140 23 O 2.509059 3.538832 3.404542 2.232742 2.858519 21 22 23 21 H 0.000000 22 O 2.918938 0.000000 23 O 4.555474 4.435458 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 1.292274 1.381074 0.261331 2 6 0 1.057022 0.626889 1.529243 3 6 0 1.080309 -0.897659 1.341652 4 6 0 1.429840 -1.280955 -0.048243 5 6 0 2.339260 -0.498588 -0.780441 6 6 0 2.255225 0.881059 -0.626679 7 1 0 0.082155 -1.283626 1.686997 8 1 0 0.097481 0.918351 2.009130 9 1 0 1.894187 0.966486 2.205643 10 1 0 0.998467 2.442992 0.259196 11 1 0 1.335160 -2.343512 -0.311029 12 1 0 2.976231 -0.931122 -1.563778 13 1 0 2.811122 1.561035 -1.286651 14 1 0 1.856586 -1.340625 2.019462 15 6 0 -1.379012 -1.166478 -0.230687 16 6 0 -0.264640 -0.645174 -1.083640 17 6 0 -0.335975 0.762464 -1.018643 18 6 0 -1.532384 1.104107 -0.204138 19 8 0 -2.112840 -0.083585 0.287030 20 1 0 0.038426 -1.299982 -1.905244 21 1 0 0.053865 1.470122 -1.753267 22 8 0 -2.088752 2.143788 0.111019 23 8 0 -1.772807 -2.280272 0.077077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2271818 0.8592781 0.6629403 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 469.2674884033 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999301 0.031327 -0.000899 0.020379 Ang= 4.28 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) = -0.466252028964E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008632570 0.004984830 -0.010689736 2 6 -0.009279184 0.002673119 0.001462134 3 6 0.002985266 -0.017708064 0.001912985 4 6 0.002085953 0.006742807 -0.011421131 5 6 -0.001706713 -0.011888559 -0.000806059 6 6 -0.005060882 0.003400122 0.001458395 7 1 -0.004362535 0.005915489 -0.000577934 8 1 0.004063445 -0.002969293 -0.003729797 9 1 0.003983722 0.004279115 0.001221833 10 1 -0.001437330 -0.001121962 0.003201889 11 1 0.002426616 0.004500664 0.003043255 12 1 0.000849311 0.001592657 0.000372329 13 1 -0.000629796 0.000105096 0.000070196 14 1 0.000949636 0.000367805 0.001953946 15 6 0.000225499 -0.000996611 -0.002587445 16 6 0.005999676 0.016714607 0.013350452 17 6 -0.002620864 -0.012349547 0.008281089 18 6 -0.000145246 -0.000629680 0.003855897 19 8 -0.000571664 -0.000628896 -0.000222864 20 1 -0.005817088 -0.004838316 -0.005490987 21 1 -0.000178365 0.002068867 -0.005777340 22 8 -0.000209665 0.000116790 0.000576067 23 8 -0.000182362 -0.000331040 0.000542829 ------------------------------------------------------------------- Cartesian Forces: Max 0.017708064 RMS 0.005461100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016652181 RMS 0.002890003 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 --- -0.03574 -0.00014 0.00339 0.00734 0.00929 Eigenvalues --- 0.01098 0.01163 0.01391 0.01673 0.01839 Eigenvalues --- 0.01892 0.02115 0.02541 0.02679 0.02896 Eigenvalues --- 0.03370 0.04129 0.04352 0.04971 0.05228 Eigenvalues --- 0.06221 0.06666 0.07334 0.07760 0.08746 Eigenvalues --- 0.09798 0.10350 0.11150 0.11388 0.11622 Eigenvalues --- 0.12748 0.12931 0.15785 0.16086 0.18043 Eigenvalues --- 0.18225 0.22210 0.23986 0.25706 0.30467 Eigenvalues --- 0.30720 0.31802 0.33026 0.34216 0.35071 Eigenvalues --- 0.35132 0.36036 0.36841 0.37071 0.37807 Eigenvalues --- 0.38290 0.41851 0.46630 0.47436 0.50426 Eigenvalues --- 0.55401 0.65241 0.70299 0.76904 0.87811 Eigenvalues --- 1.18812 1.20141 1.71121 Eigenvectors required to have negative eigenvalues: R12 D63 D53 D14 D56 1 0.37953 0.29436 -0.22386 0.21548 -0.21512 D20 D16 D5 D15 D62 1 -0.17508 0.17502 -0.16406 0.16138 -0.15771 RFO step: Lambda0=1.697895575D-03 Lambda=-1.06185949D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.05749206 RMS(Int)= 0.00327883 Iteration 2 RMS(Cart)= 0.00326425 RMS(Int)= 0.00052786 Iteration 3 RMS(Cart)= 0.00001123 RMS(Int)= 0.00052775 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82306 -0.00023 0.00000 0.00339 0.00349 2.82656 R2 2.64956 0.00452 0.00000 0.00820 0.00813 2.65770 R3 2.08213 -0.00034 0.00000 0.00074 0.00074 2.08287 R4 2.90304 -0.00563 0.00000 -0.01522 -0.01533 2.88771 R5 2.10088 0.00582 0.00000 0.02731 0.02731 2.12819 R6 2.13270 -0.00131 0.00000 0.00153 0.00153 2.13424 R7 2.80349 0.00172 0.00000 -0.00283 -0.00298 2.80051 R8 2.12503 -0.00139 0.00000 0.00132 0.00132 2.12636 R9 2.11974 0.00199 0.00000 -0.00188 -0.00188 2.11786 R10 2.65589 0.00384 0.00000 -0.00783 -0.00767 2.64823 R11 2.07616 0.00492 0.00000 0.00661 0.00670 2.08287 R12 3.94022 -0.01665 0.00000 0.07757 0.07752 4.01773 R13 4.38516 -0.00223 0.00000 0.03458 0.03379 4.41895 R14 2.62810 -0.00468 0.00000 -0.00093 -0.00085 2.62725 R15 2.07563 0.00000 0.00000 0.00092 0.00092 2.07656 R16 2.07608 0.00046 0.00000 -0.00037 -0.00037 2.07571 R17 4.35540 0.00463 0.00000 0.09191 0.09251 4.44791 R18 2.82898 -0.00122 0.00000 -0.01005 -0.01003 2.81895 R19 2.65854 0.00130 0.00000 0.00363 0.00334 2.66187 R20 2.30696 -0.00032 0.00000 0.00030 0.00030 2.30726 R21 2.66629 0.00786 0.00000 0.00648 0.00678 2.67307 R22 2.06634 0.00347 0.00000 -0.00631 -0.00593 2.06041 R23 2.81025 -0.00170 0.00000 0.00377 0.00395 2.81420 R24 2.06355 0.00080 0.00000 0.00565 0.00565 2.06920 R25 2.66497 0.00101 0.00000 -0.00490 -0.00511 2.65986 R26 2.30656 -0.00038 0.00000 -0.00043 -0.00043 2.30612 A1 2.05517 0.00168 0.00000 0.00351 0.00285 2.05802 A2 2.03333 -0.00050 0.00000 -0.01351 -0.01464 2.01869 A3 2.12424 -0.00178 0.00000 -0.01725 -0.01804 2.10620 A4 1.97684 0.00001 0.00000 0.01279 0.01297 1.98981 A5 1.94972 -0.00287 0.00000 -0.13404 -0.13369 1.81603 A6 1.81311 0.00506 0.00000 0.04893 0.04947 1.86258 A7 1.90283 0.00227 0.00000 0.11377 0.11461 2.01744 A8 1.93967 -0.00440 0.00000 -0.03805 -0.03855 1.90112 A9 1.87826 -0.00018 0.00000 -0.01168 -0.01133 1.86693 A10 1.95452 0.00007 0.00000 0.00294 0.00257 1.95710 A11 1.86467 0.00320 0.00000 0.07813 0.07670 1.94137 A12 1.90562 0.00069 0.00000 0.01359 0.01268 1.91830 A13 1.99125 -0.00562 0.00000 -0.13240 -0.13113 1.86012 A14 1.87658 0.00179 0.00000 0.03557 0.03528 1.91186 A15 1.86833 0.00002 0.00000 0.00571 0.00406 1.87239 A16 2.09061 0.00082 0.00000 0.01454 0.01370 2.10431 A17 2.04167 -0.00105 0.00000 -0.00798 -0.00821 2.03346 A18 1.76703 -0.00586 0.00000 -0.02254 -0.02165 1.74538 A19 2.22759 -0.00441 0.00000 -0.01272 -0.01387 2.21372 A20 2.05956 0.00138 0.00000 0.01592 0.01552 2.07507 A21 1.66836 0.00047 0.00000 -0.01924 -0.01926 1.64911 A22 1.54644 -0.00014 0.00000 -0.05502 -0.05451 1.49193 A23 1.67709 0.00299 0.00000 -0.00746 -0.00799 1.66910 A24 2.04377 -0.00005 0.00000 0.01270 0.01270 2.05647 A25 2.12655 -0.00150 0.00000 -0.01280 -0.01302 2.11353 A26 2.09965 0.00145 0.00000 0.00450 0.00435 2.10400 A27 2.05477 -0.00168 0.00000 -0.00062 -0.00082 2.05395 A28 2.10280 0.00102 0.00000 0.00294 0.00291 2.10571 A29 2.11416 0.00051 0.00000 0.00139 0.00130 2.11546 A30 1.90701 -0.00135 0.00000 0.00079 0.00093 1.90794 A31 2.34824 0.00050 0.00000 0.00312 0.00304 2.35129 A32 2.02778 0.00088 0.00000 -0.00390 -0.00396 2.02381 A33 1.78834 -0.00009 0.00000 -0.01445 -0.01465 1.77369 A34 1.89908 -0.00636 0.00000 -0.01106 -0.01094 1.88814 A35 1.85827 0.00059 0.00000 0.00108 0.00112 1.85938 A36 2.01074 0.00233 0.00000 0.05716 0.05728 2.06802 A37 2.27321 -0.00257 0.00000 -0.03141 -0.03258 2.24063 A38 1.87036 -0.00133 0.00000 -0.00276 -0.00317 1.86719 A39 2.21116 -0.00053 0.00000 -0.02006 -0.02150 2.18966 A40 2.10226 0.00134 0.00000 -0.01491 -0.01687 2.08540 A41 1.90542 0.00014 0.00000 -0.00071 -0.00037 1.90505 A42 2.35156 -0.00026 0.00000 -0.00083 -0.00104 2.35052 A43 2.02620 0.00011 0.00000 0.00152 0.00131 2.02752 A44 1.88115 0.00199 0.00000 0.00119 0.00106 1.88222 A45 1.47801 -0.00645 0.00000 -0.01046 -0.01139 1.46662 D1 -0.69279 0.00007 0.00000 0.02101 0.02102 -0.67177 D2 -2.84966 -0.00071 0.00000 -0.03541 -0.03504 -2.88470 D3 1.41384 -0.00200 0.00000 0.01332 0.01401 1.42784 D4 2.83583 0.00207 0.00000 0.09627 0.09607 2.93190 D5 0.67896 0.00128 0.00000 0.03985 0.04001 0.71897 D6 -1.34073 0.00000 0.00000 0.08858 0.08906 -1.25168 D7 0.66970 0.00078 0.00000 -0.03577 -0.03567 0.63403 D8 -2.63211 -0.00022 0.00000 -0.00996 -0.00995 -2.64206 D9 -2.88019 -0.00097 0.00000 -0.11396 -0.11351 -2.99370 D10 0.10119 -0.00198 0.00000 -0.08815 -0.08779 0.01340 D11 0.07170 -0.00075 0.00000 0.02012 0.02000 0.09171 D12 -2.12038 0.00403 0.00000 0.12994 0.13098 -1.98940 D13 2.14796 0.00196 0.00000 0.07510 0.07477 2.22272 D14 2.25409 -0.00275 0.00000 -0.05851 -0.05872 2.19536 D15 0.06200 0.00203 0.00000 0.05131 0.05225 0.11425 D16 -1.95285 -0.00004 0.00000 -0.00353 -0.00396 -1.95681 D17 -1.96163 -0.00420 0.00000 -0.02448 -0.02453 -1.98616 D18 2.12947 0.00058 0.00000 0.08534 0.08644 2.21591 D19 0.11462 -0.00149 0.00000 0.03050 0.03023 0.14485 D20 0.59835 -0.00036 0.00000 -0.05125 -0.05124 0.54711 D21 -2.99794 0.00269 0.00000 0.00529 0.00505 -2.99289 D22 -1.20268 0.00252 0.00000 -0.01876 -0.01872 -1.22141 D23 -1.39031 0.00323 0.00000 0.03267 0.03231 -1.35801 D24 2.71916 -0.00026 0.00000 -0.04436 -0.04385 2.67531 D25 -0.87713 0.00278 0.00000 0.01218 0.01244 -0.86469 D26 0.91813 0.00261 0.00000 -0.01187 -0.01133 0.90680 D27 0.73050 0.00332 0.00000 0.03956 0.03970 0.77020 D28 -1.49497 -0.00240 0.00000 -0.09279 -0.09261 -1.58758 D29 1.19193 0.00064 0.00000 -0.03625 -0.03632 1.15561 D30 2.98719 0.00047 0.00000 -0.06030 -0.06009 2.92709 D31 2.79956 0.00118 0.00000 -0.00887 -0.00906 2.79050 D32 -0.68078 0.00197 0.00000 0.04208 0.04222 -0.63856 D33 2.63439 0.00246 0.00000 0.01287 0.01310 2.64748 D34 2.92009 -0.00049 0.00000 -0.00892 -0.00933 2.91076 D35 -0.04794 0.00001 0.00000 -0.03813 -0.03845 -0.08639 D36 1.17563 -0.00445 0.00000 0.00731 0.00795 1.18358 D37 -1.79239 -0.00395 0.00000 -0.02190 -0.02118 -1.81357 D38 1.65119 -0.00328 0.00000 -0.00874 -0.00900 1.64220 D39 -1.31683 -0.00278 0.00000 -0.03794 -0.03812 -1.35495 D40 -0.80861 0.00283 0.00000 -0.02856 -0.02878 -0.83739 D41 1.15419 0.00103 0.00000 -0.03820 -0.03811 1.11608 D42 -2.93602 0.00322 0.00000 -0.03273 -0.03293 -2.96895 D43 -0.97322 0.00143 0.00000 -0.04237 -0.04227 -1.01549 D44 1.27012 0.00122 0.00000 -0.04430 -0.04423 1.22589 D45 -3.05026 -0.00057 0.00000 -0.05393 -0.05357 -3.10383 D46 0.02075 -0.00166 0.00000 -0.00020 -0.00025 0.02050 D47 -2.95953 -0.00069 0.00000 -0.02634 -0.02627 -2.98580 D48 2.99159 -0.00245 0.00000 0.02670 0.02688 3.01847 D49 0.01131 -0.00149 0.00000 0.00056 0.00086 0.01217 D50 0.67805 -0.00098 0.00000 0.09024 0.09047 0.76852 D51 2.02530 -0.00674 0.00000 -0.01139 -0.01115 2.01414 D52 0.03239 0.00013 0.00000 0.00658 0.00663 0.03903 D53 -2.62231 0.00048 0.00000 -0.02299 -0.02463 -2.64694 D54 -1.13679 -0.00493 0.00000 -0.01136 -0.01078 -1.14758 D55 -3.12970 0.00193 0.00000 0.00661 0.00700 -3.12269 D56 0.49879 0.00229 0.00000 -0.02296 -0.02426 0.47453 D57 0.01110 -0.00060 0.00000 -0.00346 -0.00362 0.00748 D58 -3.11422 -0.00204 0.00000 -0.00356 -0.00399 -3.11821 D59 -1.97624 0.00292 0.00000 0.01413 0.01425 -1.96199 D60 1.63527 0.00373 0.00000 0.10051 0.10047 1.73573 D61 -0.06015 0.00031 0.00000 -0.00672 -0.00663 -0.06678 D62 -2.73183 0.00112 0.00000 0.07966 0.07959 -2.65224 D63 2.49354 0.00204 0.00000 0.06616 0.06534 2.55888 D64 -0.17814 0.00285 0.00000 0.15254 0.15156 -0.02658 D65 -1.46683 -0.00139 0.00000 0.05069 0.05040 -1.41642 D66 2.30315 -0.00261 0.00000 -0.00944 -0.00979 2.29335 D67 0.06969 -0.00077 0.00000 0.00481 0.00462 0.07431 D68 -3.07083 0.00023 0.00000 0.01942 0.01944 -3.05139 D69 2.77652 -0.00206 0.00000 -0.07705 -0.07726 2.69925 D70 -0.36400 -0.00106 0.00000 -0.06244 -0.06245 -0.42645 D71 -0.04888 0.00071 0.00000 -0.00081 -0.00062 -0.04951 D72 3.09186 -0.00008 0.00000 -0.01237 -0.01236 3.07950 Item Value Threshold Converged? Maximum Force 0.016652 0.000450 NO RMS Force 0.002890 0.000300 NO Maximum Displacement 0.279969 0.001800 NO RMS Displacement 0.057818 0.001200 NO Predicted change in Energy=-5.086575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443614 -1.016274 1.980622 2 6 0 0.706954 -0.491264 2.779262 3 6 0 0.697076 1.026032 2.960476 4 6 0 -0.528808 1.646686 2.405306 5 6 0 -1.743583 0.947980 2.404128 6 6 0 -1.703889 -0.422316 2.172615 7 1 0 1.567170 1.505233 2.431871 8 1 0 1.613972 -0.913526 2.262231 9 1 0 0.648235 -0.981865 3.794833 10 1 0 -0.360393 -2.066692 1.657268 11 1 0 -0.547853 2.748003 2.365374 12 1 0 -2.704263 1.479853 2.445538 13 1 0 -2.624895 -0.999851 2.015366 14 1 0 0.786839 1.281104 4.048090 15 6 0 1.230466 1.850627 0.194641 16 6 0 -0.174990 1.368632 0.327381 17 6 0 -0.150291 -0.021309 0.065954 18 6 0 1.246754 -0.367177 -0.316660 19 8 0 2.057237 0.776427 -0.188380 20 1 0 -0.986082 2.076005 0.152586 21 1 0 -0.981323 -0.605696 -0.342512 22 8 0 1.802710 -1.379308 -0.711311 23 8 0 1.783973 2.931159 0.324267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495750 0.000000 3 C 2.536198 1.528111 0.000000 4 C 2.697957 2.497556 1.481964 0.000000 5 C 2.393234 2.866580 2.504482 1.401382 0.000000 6 C 1.406392 2.486954 2.912571 2.390759 1.390282 7 H 3.256512 2.201511 1.125220 2.100913 3.357437 8 H 2.079308 1.126191 2.256131 3.341655 3.841681 9 H 2.117706 1.129390 2.174899 3.197733 3.373300 10 H 1.102208 2.209089 3.518740 3.791715 3.399891 11 H 3.785324 3.498385 2.206622 1.102205 2.161332 12 H 3.399607 3.953869 3.469902 2.182214 1.098868 13 H 2.181619 3.455924 4.004113 3.398499 2.172991 14 H 3.326617 2.181191 1.120725 2.136193 3.035889 15 C 3.769800 3.526866 2.935014 2.832609 3.813341 16 C 2.914299 3.201369 2.794829 2.126093 2.636344 17 C 2.177601 2.884053 3.192681 2.897939 2.990845 18 C 2.925094 3.145078 3.603165 3.823266 4.251404 19 O 3.764652 3.498171 3.439133 3.764596 4.603994 20 H 3.632929 4.044338 3.437981 2.338410 2.629770 21 H 2.419640 3.550894 4.048369 3.581689 3.246380 22 O 3.524808 3.764758 4.526601 4.930104 5.262930 23 O 4.825752 4.347408 3.429352 3.365940 4.549997 6 7 8 9 10 6 C 0.000000 7 H 3.805586 0.000000 8 H 3.355222 2.425152 0.000000 9 H 2.911559 2.981235 1.812784 0.000000 10 H 2.185071 4.132089 2.365140 2.600647 0.000000 11 H 3.380014 2.454022 4.253342 4.169640 4.870097 12 H 2.166445 4.271530 4.940548 4.372631 4.323549 13 H 1.098420 4.901258 4.246926 3.725615 2.528705 14 H 3.552854 1.808678 2.947854 2.281311 4.270821 15 C 4.205840 2.288638 3.473117 4.617725 4.473868 16 C 2.991641 2.735445 3.486011 4.269164 3.688418 17 C 2.648111 3.298115 2.955047 3.932537 2.600002 18 C 3.860806 3.341108 2.661583 4.200052 3.060664 19 O 4.599712 2.763519 3.009638 4.576337 4.163494 20 H 3.292016 3.469873 4.488672 5.028670 4.451684 21 H 2.623279 4.318337 3.689851 4.462576 2.553269 22 O 4.639946 4.272664 3.015714 4.668630 3.280500 23 O 5.179514 2.553873 4.308852 5.352242 5.599439 11 12 13 14 15 11 H 0.000000 12 H 2.502945 0.000000 13 H 4.299188 2.517991 0.000000 14 H 2.600910 3.846488 4.579809 0.000000 15 C 2.946147 4.548198 5.128749 3.920489 0.000000 16 C 2.488997 3.300937 3.802767 3.844016 1.491726 17 C 3.621391 3.799827 3.298699 4.293239 2.329634 18 C 4.485339 5.162538 4.563802 4.688219 2.276038 19 O 4.146717 5.486731 5.471199 4.451549 1.408602 20 H 2.353733 2.926632 3.951777 4.353168 2.228374 21 H 4.332186 3.884747 2.901082 5.095468 3.348741 22 O 5.659138 6.201073 5.213678 5.546322 3.403042 23 O 3.104365 5.172074 6.144165 4.193307 1.220951 16 17 18 19 20 16 C 0.000000 17 C 1.414528 0.000000 18 C 2.334347 1.489212 0.000000 19 O 2.366338 2.360985 1.407540 0.000000 20 H 1.090321 2.259375 3.342885 3.326703 0.000000 21 H 2.235375 1.094973 2.240957 3.341686 2.727025 22 O 3.541378 2.502502 1.220347 2.232809 4.523590 23 O 2.505801 3.539092 3.402706 2.231669 2.904130 21 22 23 21 H 0.000000 22 O 2.912959 0.000000 23 O 4.538810 4.433159 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 1.346755 1.388475 0.218611 2 6 0 1.072873 0.671393 1.502375 3 6 0 1.048770 -0.850897 1.371311 4 6 0 1.427697 -1.300256 0.010904 5 6 0 2.336715 -0.559879 -0.756819 6 6 0 2.288596 0.826306 -0.661640 7 1 0 0.019818 -1.260752 1.569799 8 1 0 0.122483 1.142140 1.881139 9 1 0 1.894451 0.964332 2.219814 10 1 0 1.168812 2.476142 0.232040 11 1 0 1.295269 -2.372409 -0.207746 12 1 0 2.970923 -1.046286 -1.510940 13 1 0 2.870603 1.463944 -1.340765 14 1 0 1.740796 -1.309781 2.124005 15 6 0 -1.391397 -1.163632 -0.229341 16 6 0 -0.278047 -0.652489 -1.080475 17 6 0 -0.335241 0.759273 -1.013029 18 6 0 -1.534356 1.107742 -0.201582 19 8 0 -2.121191 -0.074855 0.286533 20 1 0 0.079404 -1.277139 -1.899524 21 1 0 0.005234 1.446843 -1.794240 22 8 0 -2.092775 2.149992 0.100297 23 8 0 -1.793783 -2.273042 0.083735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277859 0.8521940 0.6575337 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 468.6777189665 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.009660 0.001201 0.005061 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.458361090051E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 -0.006223237 0.008919555 -0.000231938 2 6 -0.002472986 -0.006945953 -0.004992644 3 6 0.005708695 -0.009746037 -0.009050313 4 6 -0.006495548 0.005425696 -0.005775403 5 6 -0.001549673 -0.005254959 0.000863640 6 6 0.003579779 -0.001840405 -0.000000781 7 1 0.005134036 -0.003666576 0.005168660 8 1 0.005631145 0.010864916 0.004907019 9 1 0.001543678 0.001695493 -0.001756452 10 1 -0.000548419 0.001505961 -0.001862607 11 1 0.001140141 0.001601600 0.002905495 12 1 0.000191714 0.000872505 -0.000915902 13 1 -0.000403805 0.000318062 -0.000759150 14 1 -0.000558680 -0.000424944 0.001167568 15 6 0.000110508 0.000961863 -0.004643861 16 6 0.004183696 0.003898902 0.010381442 17 6 -0.004806281 -0.006704245 0.003677110 18 6 -0.001499826 -0.001664901 0.004773765 19 8 0.000006117 0.001021179 0.000229847 20 1 -0.003319003 -0.001500786 -0.005018197 21 1 0.000862274 0.000900129 -0.000325055 22 8 0.000038088 -0.000323307 0.000801440 23 8 -0.000252416 0.000086252 0.000456318 ------------------------------------------------------------------- Cartesian Forces: Max 0.010864916 RMS 0.004073649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015410727 RMS 0.003573584 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 --- -0.03738 -0.00557 0.00336 0.00764 0.00925 Eigenvalues --- 0.01156 0.01181 0.01585 0.01805 0.01891 Eigenvalues --- 0.02085 0.02538 0.02686 0.02783 0.03252 Eigenvalues --- 0.03758 0.04252 0.05009 0.05245 0.05927 Eigenvalues --- 0.06498 0.06688 0.07624 0.08426 0.08700 Eigenvalues --- 0.09807 0.10186 0.11157 0.11612 0.11753 Eigenvalues --- 0.12747 0.12934 0.15879 0.16157 0.18135 Eigenvalues --- 0.18332 0.22274 0.24073 0.25710 0.30526 Eigenvalues --- 0.30713 0.31847 0.33055 0.34217 0.35124 Eigenvalues --- 0.35161 0.36076 0.36847 0.37149 0.37937 Eigenvalues --- 0.38348 0.41850 0.46712 0.47547 0.50529 Eigenvalues --- 0.55947 0.65631 0.70768 0.76921 0.87935 Eigenvalues --- 1.18816 1.20167 1.72181 Eigenvectors required to have negative eigenvalues: R12 D63 D53 D14 D56 1 0.38912 0.29107 -0.23234 0.23180 -0.22094 D16 D20 D15 D28 D64 1 0.18777 -0.17760 0.17142 -0.16745 0.16150 RFO step: Lambda0=2.001572370D-04 Lambda=-1.42318736D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.05173119 RMS(Int)= 0.00309289 Iteration 2 RMS(Cart)= 0.00283455 RMS(Int)= 0.00084486 Iteration 3 RMS(Cart)= 0.00001577 RMS(Int)= 0.00084468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82656 0.00216 0.00000 0.00035 0.00025 2.82681 R2 2.65770 -0.00343 0.00000 -0.00029 -0.00001 2.65769 R3 2.08287 -0.00093 0.00000 0.00045 0.00045 2.08333 R4 2.88771 -0.01069 0.00000 -0.00379 -0.00396 2.88375 R5 2.12819 -0.00179 0.00000 0.00854 0.00854 2.13673 R6 2.13424 -0.00240 0.00000 -0.01459 -0.01459 2.11965 R7 2.80051 0.00758 0.00000 0.00857 0.00849 2.80900 R8 2.12636 -0.00002 0.00000 -0.00171 -0.00171 2.12465 R9 2.11786 0.00099 0.00000 -0.00529 -0.00529 2.11257 R10 2.64823 0.00037 0.00000 0.00174 0.00164 2.64987 R11 2.08287 0.00275 0.00000 0.00860 0.00879 2.09165 R12 4.01773 -0.01541 0.00000 0.03832 0.03839 4.05612 R13 4.41895 -0.00194 0.00000 0.04709 0.04687 4.46582 R14 2.62725 -0.00298 0.00000 -0.01397 -0.01378 2.61347 R15 2.07656 0.00022 0.00000 -0.00107 -0.00107 2.07549 R16 2.07571 0.00028 0.00000 0.00024 0.00024 2.07596 R17 4.44791 0.00520 0.00000 0.14140 0.14144 4.58935 R18 2.81895 -0.00090 0.00000 -0.00882 -0.00901 2.80995 R19 2.66187 0.00039 0.00000 -0.00078 -0.00158 2.66029 R20 2.30726 0.00001 0.00000 0.00063 0.00063 2.30789 R21 2.67307 0.00344 0.00000 0.01729 0.01799 2.69106 R22 2.06041 0.00364 0.00000 -0.00284 -0.00276 2.05765 R23 2.81420 -0.00180 0.00000 0.00361 0.00420 2.81840 R24 2.06920 -0.00101 0.00000 0.00432 0.00432 2.07352 R25 2.65986 0.00258 0.00000 -0.00394 -0.00428 2.65559 R26 2.30612 0.00003 0.00000 0.00040 0.00040 2.30653 A1 2.05802 0.00409 0.00000 0.00320 0.00164 2.05967 A2 2.01869 -0.00140 0.00000 -0.01789 -0.01953 1.99916 A3 2.10620 -0.00248 0.00000 -0.02754 -0.02892 2.07728 A4 1.98981 -0.00241 0.00000 0.00161 0.00188 1.99170 A5 1.81603 0.01056 0.00000 0.09614 0.09560 1.91164 A6 1.86258 0.00071 0.00000 0.00363 0.00252 1.86510 A7 2.01744 -0.01110 0.00000 -0.14163 -0.14117 1.87628 A8 1.90112 0.00229 0.00000 0.03249 0.03230 1.93342 A9 1.86693 0.00096 0.00000 0.01821 0.01633 1.88326 A10 1.95710 -0.00099 0.00000 -0.03513 -0.03502 1.92208 A11 1.94137 -0.00633 0.00000 -0.06119 -0.05977 1.88160 A12 1.91830 0.00359 0.00000 0.06375 0.06363 1.98193 A13 1.86012 0.00705 0.00000 0.06460 0.06329 1.92341 A14 1.91186 -0.00195 0.00000 -0.02263 -0.02191 1.88994 A15 1.87239 -0.00136 0.00000 -0.00926 -0.00842 1.86397 A16 2.10431 0.00242 0.00000 0.04324 0.04289 2.14719 A17 2.03346 -0.00231 0.00000 -0.03017 -0.03049 2.00298 A18 1.74538 -0.00385 0.00000 -0.01030 -0.00928 1.73610 A19 2.21372 -0.00294 0.00000 -0.01059 -0.01004 2.20368 A20 2.07507 0.00128 0.00000 0.00077 0.00081 2.07589 A21 1.64911 -0.00395 0.00000 -0.04468 -0.04446 1.60465 A22 1.49193 -0.00301 0.00000 -0.06990 -0.06962 1.42231 A23 1.66910 0.00452 0.00000 0.02127 0.02106 1.69016 A24 2.05647 -0.00366 0.00000 -0.01788 -0.01797 2.03851 A25 2.11353 0.00116 0.00000 0.00637 0.00627 2.11979 A26 2.10400 0.00209 0.00000 0.01474 0.01462 2.11863 A27 2.05395 -0.00109 0.00000 -0.01131 -0.01115 2.04280 A28 2.10571 0.00078 0.00000 0.00380 0.00343 2.10914 A29 2.11546 -0.00012 0.00000 0.00313 0.00271 2.11817 A30 1.90794 -0.00193 0.00000 0.00286 0.00284 1.91078 A31 2.35129 0.00053 0.00000 0.00150 0.00151 2.35279 A32 2.02381 0.00144 0.00000 -0.00444 -0.00443 2.01938 A33 1.77369 0.00151 0.00000 0.00329 0.00251 1.77619 A34 1.88814 -0.00891 0.00000 -0.00590 -0.00564 1.88250 A35 1.85938 0.00216 0.00000 0.00067 0.00150 1.86089 A36 2.06802 -0.00184 0.00000 0.03635 0.03631 2.10433 A37 2.24063 0.00048 0.00000 -0.03800 -0.03866 2.20197 A38 1.86719 -0.00152 0.00000 -0.00718 -0.00879 1.85840 A39 2.18966 0.00078 0.00000 -0.03631 -0.04149 2.14818 A40 2.08540 0.00119 0.00000 -0.03838 -0.04388 2.04152 A41 1.90505 0.00019 0.00000 0.00313 0.00420 1.90925 A42 2.35052 -0.00029 0.00000 -0.00101 -0.00164 2.34888 A43 2.02752 0.00009 0.00000 -0.00238 -0.00299 2.02452 A44 1.88222 0.00121 0.00000 0.00095 0.00070 1.88291 A45 1.46662 -0.00531 0.00000 -0.02565 -0.02582 1.44080 D1 -0.67177 -0.00369 0.00000 -0.05187 -0.05228 -0.72405 D2 -2.88470 0.00413 0.00000 0.05562 0.05653 -2.82817 D3 1.42784 -0.00179 0.00000 -0.00770 -0.00852 1.41932 D4 2.93190 -0.00342 0.00000 0.04649 0.04620 2.97809 D5 0.71897 0.00440 0.00000 0.15398 0.15501 0.87397 D6 -1.25168 -0.00152 0.00000 0.09067 0.08996 -1.16172 D7 0.63403 0.00368 0.00000 0.04971 0.04977 0.68380 D8 -2.64206 0.00012 0.00000 0.01358 0.01352 -2.62854 D9 -2.99370 0.00382 0.00000 -0.05057 -0.05012 -3.04382 D10 0.01340 0.00026 0.00000 -0.08670 -0.08637 -0.07297 D11 0.09171 0.00087 0.00000 0.03630 0.03629 0.12799 D12 -1.98940 -0.00311 0.00000 0.01960 0.01834 -1.97107 D13 2.22272 0.00024 0.00000 0.02850 0.02798 2.25071 D14 2.19536 0.00446 0.00000 0.05580 0.05637 2.25173 D15 0.11425 0.00048 0.00000 0.03910 0.03842 0.15267 D16 -1.95681 0.00383 0.00000 0.04800 0.04807 -1.90874 D17 -1.98616 -0.00009 0.00000 0.00792 0.00845 -1.97771 D18 2.21591 -0.00407 0.00000 -0.00878 -0.00950 2.20641 D19 0.14485 -0.00073 0.00000 0.00012 0.00015 0.14501 D20 0.54711 0.00061 0.00000 -0.01645 -0.01653 0.53058 D21 -2.99289 0.00462 0.00000 0.02039 0.02047 -2.97242 D22 -1.22141 0.00709 0.00000 0.03080 0.03126 -1.19015 D23 -1.35801 0.00542 0.00000 0.05681 0.05684 -1.30116 D24 2.67531 -0.00312 0.00000 -0.07044 -0.07109 2.60423 D25 -0.86469 0.00089 0.00000 -0.03360 -0.03408 -0.89877 D26 0.90680 0.00335 0.00000 -0.02319 -0.02329 0.88350 D27 0.77020 0.00168 0.00000 0.00282 0.00229 0.77248 D28 -1.58758 -0.00191 0.00000 -0.05793 -0.05840 -1.64597 D29 1.15561 0.00210 0.00000 -0.02109 -0.02139 1.13422 D30 2.92709 0.00456 0.00000 -0.01068 -0.01060 2.91649 D31 2.79050 0.00290 0.00000 0.01532 0.01498 2.80547 D32 -0.63856 -0.00006 0.00000 0.01642 0.01680 -0.62176 D33 2.64748 0.00296 0.00000 -0.00991 -0.00923 2.63825 D34 2.91076 -0.00337 0.00000 -0.01470 -0.01526 2.89550 D35 -0.08639 -0.00035 0.00000 -0.04103 -0.04129 -0.12768 D36 1.18358 -0.00654 0.00000 -0.01387 -0.01438 1.16920 D37 -1.81357 -0.00352 0.00000 -0.04019 -0.04041 -1.85398 D38 1.64220 -0.00484 0.00000 -0.02885 -0.02942 1.61277 D39 -1.35495 -0.00182 0.00000 -0.05517 -0.05545 -1.41040 D40 -0.83739 0.00217 0.00000 -0.00193 -0.00205 -0.83944 D41 1.11608 0.00207 0.00000 -0.00184 -0.00129 1.11479 D42 -2.96895 0.00146 0.00000 -0.03310 -0.03386 -3.00281 D43 -1.01549 0.00136 0.00000 -0.03301 -0.03311 -1.04859 D44 1.22589 0.00012 0.00000 -0.02994 -0.03035 1.19554 D45 -3.10383 0.00002 0.00000 -0.02984 -0.02960 -3.13342 D46 0.02050 -0.00106 0.00000 -0.04141 -0.04133 -0.02083 D47 -2.98580 0.00246 0.00000 -0.00512 -0.00493 -2.99073 D48 3.01847 -0.00413 0.00000 -0.01595 -0.01604 3.00243 D49 0.01217 -0.00062 0.00000 0.02035 0.02036 0.03253 D50 0.76852 -0.00428 0.00000 0.04868 0.04864 0.81716 D51 2.01414 -0.00830 0.00000 -0.00830 -0.00830 2.00584 D52 0.03903 0.00013 0.00000 -0.00339 -0.00366 0.03537 D53 -2.64694 -0.00157 0.00000 0.01094 0.01073 -2.63620 D54 -1.14758 -0.00567 0.00000 -0.01341 -0.01329 -1.16087 D55 -3.12269 0.00275 0.00000 -0.00850 -0.00864 -3.13133 D56 0.47453 0.00105 0.00000 0.00583 0.00575 0.48028 D57 0.00748 -0.00107 0.00000 0.00016 0.00016 0.00764 D58 -3.11821 -0.00314 0.00000 0.00414 0.00403 -3.11418 D59 -1.96199 0.00186 0.00000 0.00373 0.00459 -1.95740 D60 1.73573 0.00080 0.00000 0.16081 0.16031 1.89604 D61 -0.06678 0.00076 0.00000 0.00526 0.00571 -0.06107 D62 -2.65224 -0.00030 0.00000 0.16234 0.16143 -2.49082 D63 2.55888 0.00195 0.00000 0.01693 0.01754 2.57642 D64 -0.02658 0.00089 0.00000 0.17401 0.17326 0.14667 D65 -1.41642 -0.00473 0.00000 0.00279 0.00220 -1.41422 D66 2.29335 -0.00712 0.00000 0.00212 0.00155 2.29490 D67 0.07431 -0.00157 0.00000 -0.00535 -0.00580 0.06851 D68 -3.05139 -0.00080 0.00000 0.01655 0.01602 -3.03538 D69 2.69925 -0.00067 0.00000 -0.15128 -0.15044 2.54881 D70 -0.42645 0.00011 0.00000 -0.12939 -0.12862 -0.55507 D71 -0.04951 0.00151 0.00000 0.00277 0.00303 -0.04648 D72 3.07950 0.00089 0.00000 -0.01457 -0.01426 3.06524 Item Value Threshold Converged? Maximum Force 0.015411 0.000450 NO RMS Force 0.003574 0.000300 NO Maximum Displacement 0.297953 0.001800 NO RMS Displacement 0.051641 0.001200 NO Predicted change in Energy=-7.814308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436189 -0.957665 1.915003 2 6 0 0.702565 -0.478571 2.758432 3 6 0 0.716078 1.029836 2.989197 4 6 0 -0.527790 1.640715 2.451442 5 6 0 -1.753807 0.961820 2.403609 6 6 0 -1.705532 -0.394463 2.137475 7 1 0 1.615031 1.450453 2.460942 8 1 0 1.681328 -0.755856 2.264828 9 1 0 0.639759 -1.029695 3.733350 10 1 0 -0.366199 -2.014345 1.608538 11 1 0 -0.526909 2.747250 2.424909 12 1 0 -2.709542 1.500003 2.460178 13 1 0 -2.619756 -0.972040 1.944061 14 1 0 0.810548 1.316300 4.065660 15 6 0 1.201995 1.823305 0.194336 16 6 0 -0.193268 1.334469 0.353497 17 6 0 -0.162559 -0.069386 0.116502 18 6 0 1.239038 -0.402756 -0.269197 19 8 0 2.036012 0.750774 -0.174306 20 1 0 -1.036832 1.998498 0.171610 21 1 0 -0.963786 -0.606087 -0.406918 22 8 0 1.802370 -1.411299 -0.663235 23 8 0 1.748845 2.911200 0.289035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495882 0.000000 3 C 2.536094 1.526017 0.000000 4 C 2.654757 2.469695 1.486459 0.000000 5 C 2.378923 2.869563 2.539266 1.402249 0.000000 6 C 1.406386 2.488292 2.935686 2.372256 1.382990 7 H 3.210076 2.154583 1.124317 2.151272 3.404573 8 H 2.155686 1.130711 2.155253 3.264747 3.843152 9 H 2.114057 1.121672 2.191177 3.183952 3.385779 10 H 1.102449 2.196160 3.513486 3.754472 3.378632 11 H 3.740940 3.468252 2.193844 1.106854 2.166447 12 H 3.391973 3.955527 3.497970 2.186303 1.098304 13 H 2.183808 3.456086 4.028350 3.385298 2.168148 14 H 3.369064 2.223076 1.117926 2.121813 3.076359 15 C 3.657613 3.481760 2.945667 2.849565 3.789434 16 C 2.784095 3.142187 2.804750 2.146407 2.603288 17 C 2.024480 2.809923 3.198855 2.917154 2.970912 18 C 2.808031 3.075726 3.597630 3.833970 4.238288 19 O 3.660021 3.448235 3.439165 3.776192 4.588346 20 H 3.484120 3.981585 3.456847 2.363211 2.563313 21 H 2.406924 3.579445 4.126958 3.661753 3.313839 22 O 3.444451 3.713133 4.525420 4.944254 5.261523 23 O 4.731413 4.322404 3.449205 3.387212 4.532117 6 7 8 9 10 6 C 0.000000 7 H 3.812413 0.000000 8 H 3.408467 2.216000 0.000000 9 H 2.907014 2.953187 1.821102 0.000000 10 H 2.167396 4.081262 2.491361 2.548787 0.000000 11 H 3.367808 2.504175 4.144115 4.163946 4.833744 12 H 2.168219 4.324858 4.940324 4.386132 4.308966 13 H 1.098549 4.906023 4.318443 3.718779 2.505493 14 H 3.602119 1.800086 2.880119 2.375561 4.302950 15 C 4.141014 2.333907 3.341970 4.580430 4.380269 16 C 2.908389 2.779339 3.396579 4.207922 3.580445 17 C 2.563352 3.311517 2.913154 3.827205 2.459778 18 C 3.802977 3.321057 2.596456 4.095433 2.949559 19 O 4.544783 2.758861 2.888791 4.515459 4.073701 20 H 3.168288 3.545952 4.399593 4.966578 4.314791 21 H 2.658742 4.370844 3.762616 4.460115 2.530289 22 O 4.602533 4.240897 3.002966 4.563688 3.198017 23 O 5.126097 2.620853 4.166007 5.350144 5.520462 11 12 13 14 15 11 H 0.000000 12 H 2.514112 0.000000 13 H 4.294688 2.526942 0.000000 14 H 2.555088 3.873287 4.637312 0.000000 15 C 2.969552 4.531963 5.047897 3.923956 0.000000 16 C 2.529430 3.285901 3.706443 3.845533 1.486961 17 C 3.659910 3.800385 3.192581 4.296849 2.334598 18 C 4.505476 5.163455 4.484739 4.682920 2.274111 19 O 4.160577 5.479246 5.397383 4.449595 1.407765 20 H 2.428581 2.878194 3.804120 4.363694 2.245786 21 H 4.410780 3.962767 2.898838 5.181485 3.309691 22 O 5.679411 6.211984 5.152294 5.548509 3.399785 23 O 3.125364 5.155828 6.074812 4.205592 1.221282 16 17 18 19 20 16 C 0.000000 17 C 1.424050 0.000000 18 C 2.336064 1.491433 0.000000 19 O 2.364099 2.364519 1.405277 0.000000 20 H 1.088861 2.245782 3.337651 3.334493 0.000000 21 H 2.222090 1.097260 2.216471 3.300601 2.669062 22 O 3.543382 2.503930 1.220561 2.228946 4.514947 23 O 2.502407 3.545015 3.399093 2.228136 2.933736 21 22 23 21 H 0.000000 22 O 2.892349 0.000000 23 O 4.496001 4.426475 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 1.223688 1.384230 0.187550 2 6 0 1.009870 0.690070 1.495254 3 6 0 1.066184 -0.832493 1.409476 4 6 0 1.500051 -1.252581 0.051225 5 6 0 2.359335 -0.485057 -0.748050 6 6 0 2.224732 0.888989 -0.667184 7 1 0 0.036391 -1.227492 1.627627 8 1 0 -0.003906 0.970015 1.910461 9 1 0 1.790623 1.077982 2.201014 10 1 0 1.025170 2.468487 0.206799 11 1 0 1.406878 -2.336895 -0.150541 12 1 0 3.025746 -0.952127 -1.485623 13 1 0 2.756853 1.557221 -1.357925 14 1 0 1.755430 -1.296914 2.157147 15 6 0 -1.331515 -1.193752 -0.263091 16 6 0 -0.218946 -0.634275 -1.075634 17 6 0 -0.317289 0.783136 -0.979752 18 6 0 -1.542448 1.068982 -0.178720 19 8 0 -2.102479 -0.141003 0.265243 20 1 0 0.190089 -1.194669 -1.914840 21 1 0 -0.103269 1.456500 -1.819250 22 8 0 -2.148562 2.083203 0.127466 23 8 0 -1.714206 -2.320399 0.012127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2350606 0.8653588 0.6679011 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 470.3096863636 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.004790 0.004237 -0.016685 Ang= -2.05 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) = -0.503709350651E-01 A.U. after 15 cycles NFock= 14 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 0.016392447 -0.000570914 -0.021633724 2 6 0.009075467 0.000097511 -0.000640490 3 6 -0.007757358 -0.009537121 -0.007738818 4 6 0.012221900 0.020425755 -0.023295582 5 6 -0.007329406 -0.015234224 0.005811402 6 6 -0.017067874 0.011045953 0.003993558 7 1 0.000741275 0.003544606 0.002577178 8 1 -0.003646469 -0.002197217 0.002233435 9 1 0.001403854 0.000968847 0.001652490 10 1 0.000339387 -0.001859829 -0.000870270 11 1 -0.000793738 -0.000669960 0.002267024 12 1 0.000480305 0.001074697 -0.000378986 13 1 -0.000206494 -0.000718975 0.001183163 14 1 0.000336893 -0.004421717 0.003279096 15 6 -0.003389843 0.003975106 -0.005532940 16 6 0.003338880 0.016412060 0.024586831 17 6 -0.004916283 -0.020636822 0.015131350 18 6 0.002286894 -0.002090510 -0.000037901 19 8 0.001018266 -0.000422516 0.001095952 20 1 -0.001262673 0.001177714 -0.007054378 21 1 -0.001233893 -0.000312993 0.000269094 22 8 -0.000218267 -0.000668523 0.001746159 23 8 0.000186730 0.000619071 0.001356355 ------------------------------------------------------------------- Cartesian Forces: Max 0.024586831 RMS 0.008232255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033733695 RMS 0.005707385 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 --- -0.04867 -0.00695 0.00405 0.00768 0.00958 Eigenvalues --- 0.01172 0.01403 0.01645 0.01792 0.01891 Eigenvalues --- 0.02162 0.02559 0.02667 0.02825 0.03234 Eigenvalues --- 0.04231 0.04610 0.05034 0.05265 0.06030 Eigenvalues --- 0.06362 0.06678 0.07778 0.08340 0.08905 Eigenvalues --- 0.09759 0.09973 0.11157 0.11701 0.11831 Eigenvalues --- 0.12738 0.12932 0.15911 0.16186 0.18081 Eigenvalues --- 0.18275 0.22268 0.24091 0.25774 0.30502 Eigenvalues --- 0.30744 0.31917 0.33076 0.34218 0.35140 Eigenvalues --- 0.35159 0.36049 0.36838 0.37150 0.38010 Eigenvalues --- 0.38442 0.41844 0.46652 0.47463 0.50456 Eigenvalues --- 0.55979 0.65717 0.70557 0.77521 0.88050 Eigenvalues --- 1.18818 1.20184 1.72910 Eigenvectors required to have negative eigenvalues: R12 D62 D69 D70 D63 1 0.28349 -0.27943 0.25610 0.24921 0.23612 D5 D60 D6 D53 D56 1 -0.23156 -0.22680 -0.20089 -0.19549 -0.18432 RFO step: Lambda0=6.979794153D-03 Lambda=-1.03388872D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.06263748 RMS(Int)= 0.00287588 Iteration 2 RMS(Cart)= 0.00530645 RMS(Int)= 0.00162885 Iteration 3 RMS(Cart)= 0.00001501 RMS(Int)= 0.00162882 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00162882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82681 0.00526 0.00000 0.01584 0.01559 2.84240 R2 2.65769 0.01874 0.00000 0.00538 0.00509 2.66278 R3 2.08333 0.00205 0.00000 -0.00219 -0.00219 2.08114 R4 2.88375 0.00059 0.00000 0.01505 0.01492 2.89867 R5 2.13673 -0.00359 0.00000 -0.00837 -0.00837 2.12837 R6 2.11965 0.00088 0.00000 -0.00314 -0.00314 2.11651 R7 2.80900 0.00102 0.00000 -0.02398 -0.02377 2.78523 R8 2.12465 0.00071 0.00000 -0.00090 -0.00090 2.12375 R9 2.11257 0.00205 0.00000 0.00842 0.00842 2.12100 R10 2.64987 0.01021 0.00000 -0.01116 -0.01079 2.63908 R11 2.09165 0.00300 0.00000 -0.02301 -0.02210 2.06955 R12 4.05612 -0.03373 0.00000 0.20530 0.20358 4.25970 R13 4.46582 -0.00588 0.00000 0.03111 0.03115 4.49697 R14 2.61347 -0.00487 0.00000 -0.00077 -0.00067 2.61280 R15 2.07549 0.00009 0.00000 0.00251 0.00251 2.07800 R16 2.07596 0.00034 0.00000 -0.00073 -0.00073 2.07523 R17 4.58935 0.00429 0.00000 -0.00310 -0.00203 4.58733 R18 2.80995 -0.00291 0.00000 -0.01190 -0.01125 2.79870 R19 2.66029 0.00355 0.00000 0.00797 0.00784 2.66813 R20 2.30789 0.00074 0.00000 -0.00041 -0.00041 2.30748 R21 2.69106 0.01578 0.00000 -0.01258 -0.01192 2.67914 R22 2.05765 0.00722 0.00000 -0.00742 -0.00724 2.05041 R23 2.81840 0.00218 0.00000 0.02397 0.02348 2.84188 R24 2.07352 0.00093 0.00000 0.00158 0.00158 2.07511 R25 2.65559 0.00444 0.00000 -0.00235 -0.00305 2.65254 R26 2.30653 -0.00011 0.00000 -0.00170 -0.00170 2.30483 A1 2.05967 -0.00291 0.00000 -0.03043 -0.03134 2.02833 A2 1.99916 0.00054 0.00000 0.00487 0.00552 2.00468 A3 2.07728 0.00072 0.00000 0.01282 0.01275 2.09003 A4 1.99170 -0.00194 0.00000 0.01096 0.00921 2.00091 A5 1.91164 -0.00211 0.00000 0.00275 0.00296 1.91460 A6 1.86510 0.00339 0.00000 0.00452 0.00516 1.87026 A7 1.87628 0.00212 0.00000 0.01525 0.01533 1.89161 A8 1.93342 -0.00040 0.00000 -0.02049 -0.01973 1.91369 A9 1.88326 -0.00115 0.00000 -0.01464 -0.01479 1.86848 A10 1.92208 0.00314 0.00000 -0.02300 -0.02363 1.89845 A11 1.88160 -0.00365 0.00000 0.01044 0.01039 1.89199 A12 1.98193 0.00064 0.00000 -0.00090 -0.00015 1.98178 A13 1.92341 -0.00042 0.00000 0.01606 0.01637 1.93977 A14 1.88994 -0.00010 0.00000 0.01945 0.01951 1.90945 A15 1.86397 0.00025 0.00000 -0.02127 -0.02151 1.84245 A16 2.14719 -0.00048 0.00000 0.01816 0.01660 2.16379 A17 2.00298 0.00019 0.00000 0.02382 0.02259 2.02557 A18 1.73610 -0.01015 0.00000 -0.05534 -0.05384 1.68226 A19 2.20368 -0.00773 0.00000 -0.06706 -0.06751 2.13617 A20 2.07589 0.00175 0.00000 -0.01671 -0.01674 2.05915 A21 1.60465 -0.00103 0.00000 -0.02068 -0.02031 1.58434 A22 1.42231 0.00032 0.00000 0.00110 0.00228 1.42459 A23 1.69016 0.00758 0.00000 0.00567 0.00454 1.69470 A24 2.03851 -0.00017 0.00000 0.02107 0.02158 2.06009 A25 2.11979 -0.00055 0.00000 -0.02637 -0.02684 2.09295 A26 2.11863 0.00032 0.00000 0.00179 0.00134 2.11997 A27 2.04280 -0.00059 0.00000 -0.02083 -0.02116 2.02164 A28 2.10914 -0.00040 0.00000 0.01309 0.01254 2.12168 A29 2.11817 0.00045 0.00000 -0.00048 -0.00082 2.11735 A30 1.91078 -0.00284 0.00000 -0.00420 -0.00310 1.90768 A31 2.35279 0.00090 0.00000 0.00286 0.00218 2.35497 A32 2.01938 0.00200 0.00000 0.00184 0.00115 2.02053 A33 1.77619 0.00209 0.00000 -0.00844 -0.01095 1.76525 A34 1.88250 -0.01830 0.00000 -0.05046 -0.04555 1.83695 A35 1.86089 0.00373 0.00000 0.01689 0.01494 1.87582 A36 2.10433 -0.00541 0.00000 -0.05064 -0.05595 2.04839 A37 2.20197 0.00346 0.00000 0.10433 0.10044 2.30241 A38 1.85840 -0.00496 0.00000 -0.01317 -0.01181 1.84659 A39 2.14818 0.00171 0.00000 -0.01082 -0.01266 2.13552 A40 2.04152 0.00260 0.00000 -0.01229 -0.01190 2.02962 A41 1.90925 0.00012 0.00000 0.00120 0.00077 1.91002 A42 2.34888 -0.00078 0.00000 -0.00814 -0.00791 2.34097 A43 2.02452 0.00069 0.00000 0.00678 0.00701 2.03153 A44 1.88291 0.00385 0.00000 -0.00167 -0.00189 1.88102 A45 1.44080 -0.01097 0.00000 0.09576 0.09594 1.53673 D1 -0.72405 -0.00296 0.00000 -0.08877 -0.08924 -0.81329 D2 -2.82817 -0.00284 0.00000 -0.11783 -0.11776 -2.94593 D3 1.41932 -0.00226 0.00000 -0.10445 -0.10466 1.31466 D4 2.97809 -0.00039 0.00000 -0.07151 -0.07210 2.90599 D5 0.87397 -0.00027 0.00000 -0.10058 -0.10062 0.77335 D6 -1.16172 0.00031 0.00000 -0.08720 -0.08752 -1.24924 D7 0.68380 0.00457 0.00000 0.03192 0.03099 0.71479 D8 -2.62854 0.00109 0.00000 -0.02146 -0.02190 -2.65044 D9 -3.04382 0.00176 0.00000 0.01043 0.00965 -3.03417 D10 -0.07297 -0.00173 0.00000 -0.04295 -0.04324 -0.11622 D11 0.12799 0.00143 0.00000 0.09538 0.09543 0.22343 D12 -1.97107 0.00233 0.00000 0.08295 0.08321 -1.88785 D13 2.25071 0.00406 0.00000 0.10298 0.10316 2.35387 D14 2.25173 -0.00099 0.00000 0.11697 0.11677 2.36850 D15 0.15267 -0.00009 0.00000 0.10454 0.10455 0.25722 D16 -1.90874 0.00165 0.00000 0.12457 0.12450 -1.78424 D17 -1.97771 -0.00133 0.00000 0.09702 0.09701 -1.88070 D18 2.20641 -0.00043 0.00000 0.08458 0.08479 2.29120 D19 0.14501 0.00131 0.00000 0.10462 0.10474 0.24974 D20 0.53058 0.00105 0.00000 -0.06664 -0.06642 0.46415 D21 -2.97242 0.00588 0.00000 0.00680 0.00861 -2.96380 D22 -1.19015 0.00938 0.00000 -0.00843 -0.00849 -1.19863 D23 -1.30116 0.00773 0.00000 -0.02698 -0.02679 -1.32795 D24 2.60423 -0.00175 0.00000 -0.05809 -0.05840 2.54582 D25 -0.89877 0.00307 0.00000 0.01535 0.01663 -0.88214 D26 0.88350 0.00657 0.00000 0.00011 -0.00047 0.88304 D27 0.77248 0.00492 0.00000 -0.01844 -0.01877 0.75372 D28 -1.64597 -0.00174 0.00000 -0.06355 -0.06364 -1.70961 D29 1.13422 0.00308 0.00000 0.00989 0.01139 1.14561 D30 2.91649 0.00658 0.00000 -0.00534 -0.00571 2.91078 D31 2.80547 0.00493 0.00000 -0.02389 -0.02401 2.78147 D32 -0.62176 0.00068 0.00000 0.01348 0.01395 -0.60781 D33 2.63825 0.00443 0.00000 0.04626 0.04611 2.68436 D34 2.89550 -0.00401 0.00000 -0.07112 -0.07026 2.82524 D35 -0.12768 -0.00026 0.00000 -0.03834 -0.03810 -0.16578 D36 1.16920 -0.01235 0.00000 -0.06394 -0.06245 1.10675 D37 -1.85398 -0.00860 0.00000 -0.03115 -0.03029 -1.88427 D38 1.61277 -0.00879 0.00000 -0.06276 -0.06292 1.54985 D39 -1.41040 -0.00504 0.00000 -0.02997 -0.03077 -1.44117 D40 -0.83944 0.00003 0.00000 -0.02414 -0.02403 -0.86347 D41 1.11479 -0.00142 0.00000 -0.02695 -0.02743 1.08736 D42 -3.00281 0.00232 0.00000 -0.02965 -0.03056 -3.03337 D43 -1.04859 0.00087 0.00000 -0.03246 -0.03395 -1.08254 D44 1.19554 -0.00011 0.00000 -0.01009 -0.01095 1.18459 D45 -3.13342 -0.00156 0.00000 -0.01289 -0.01434 3.13542 D46 -0.02083 -0.00320 0.00000 -0.01060 -0.01014 -0.03097 D47 -2.99073 0.00039 0.00000 0.04167 0.04121 -2.94953 D48 3.00243 -0.00701 0.00000 -0.04541 -0.04484 2.95759 D49 0.03253 -0.00342 0.00000 0.00687 0.00651 0.03904 D50 0.81716 -0.00953 0.00000 -0.01818 -0.02178 0.79539 D51 2.00584 -0.01506 0.00000 -0.04811 -0.04512 1.96071 D52 0.03537 0.00292 0.00000 0.00500 0.00438 0.03975 D53 -2.63620 -0.00176 0.00000 -0.16012 -0.15326 -2.78946 D54 -1.16087 -0.01120 0.00000 -0.02153 -0.02083 -1.18170 D55 -3.13133 0.00679 0.00000 0.03158 0.02867 -3.10266 D56 0.48028 0.00210 0.00000 -0.13354 -0.12897 0.35131 D57 0.00764 -0.00244 0.00000 0.00390 0.00507 0.01270 D58 -3.11418 -0.00548 0.00000 -0.01707 -0.01406 -3.12825 D59 -1.95740 0.00156 0.00000 0.01302 0.01468 -1.94272 D60 1.89604 0.00172 0.00000 0.06461 0.06378 1.95982 D61 -0.06107 -0.00219 0.00000 -0.01048 -0.01055 -0.07162 D62 -2.49082 -0.00202 0.00000 0.04111 0.03855 -2.45227 D63 2.57642 -0.00026 0.00000 0.11025 0.11799 2.69441 D64 0.14667 -0.00009 0.00000 0.16184 0.16708 0.31376 D65 -1.41422 -0.00915 0.00000 0.03418 0.03046 -1.38376 D66 2.29490 -0.01413 0.00000 -0.12762 -0.13214 2.16276 D67 0.06851 0.00056 0.00000 0.01295 0.01374 0.08224 D68 -3.03538 -0.00060 0.00000 0.01854 0.01791 -3.01747 D69 2.54881 0.00025 0.00000 -0.03420 -0.03222 2.51659 D70 -0.55507 -0.00091 0.00000 -0.02861 -0.02804 -0.58311 D71 -0.04648 0.00089 0.00000 -0.01039 -0.01156 -0.05804 D72 3.06524 0.00177 0.00000 -0.01516 -0.01524 3.04999 Item Value Threshold Converged? Maximum Force 0.033734 0.000450 NO RMS Force 0.005707 0.000300 NO Maximum Displacement 0.276116 0.001800 NO RMS Displacement 0.061444 0.001200 NO Predicted change in Energy=-2.641064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458039 -0.919433 1.835259 2 6 0 0.673694 -0.474452 2.720460 3 6 0 0.732543 1.037558 2.971951 4 6 0 -0.532629 1.643269 2.519422 5 6 0 -1.749303 0.959894 2.464355 6 6 0 -1.726724 -0.381295 2.129119 7 1 0 1.608128 1.457507 2.406255 8 1 0 1.655337 -0.798612 2.273456 9 1 0 0.562489 -1.014314 3.695449 10 1 0 -0.375599 -1.952407 1.462424 11 1 0 -0.555789 2.737543 2.482070 12 1 0 -2.694697 1.515891 2.543611 13 1 0 -2.650698 -0.926834 1.895403 14 1 0 0.911335 1.306720 4.046814 15 6 0 1.168774 1.827628 0.145415 16 6 0 -0.202974 1.296250 0.316686 17 6 0 -0.135850 -0.111965 0.166983 18 6 0 1.290006 -0.417170 -0.200953 19 8 0 2.046958 0.764062 -0.156459 20 1 0 -1.025264 1.997290 0.218352 21 1 0 -0.908267 -0.683986 -0.364040 22 8 0 1.879849 -1.426424 -0.548904 23 8 0 1.678120 2.935743 0.205818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504131 0.000000 3 C 2.557220 1.533912 0.000000 4 C 2.653504 2.445481 1.473883 0.000000 5 C 2.365374 2.827341 2.534412 1.396542 0.000000 6 C 1.409080 2.473939 2.961673 2.382658 1.382635 7 H 3.200770 2.168953 1.123841 2.151780 3.394604 8 H 2.161707 1.126283 2.170475 3.287929 3.836712 9 H 2.123862 1.120009 2.182326 3.105651 3.279858 10 H 1.101289 2.206360 3.527967 3.751105 3.372303 11 H 3.715023 3.447517 2.188546 1.095157 2.141221 12 H 3.381598 3.916479 3.486869 2.165952 1.099630 13 H 2.193496 3.454990 4.057600 3.388369 2.167017 14 H 3.423729 2.233442 1.122383 2.128667 3.115037 15 C 3.612262 3.489345 2.967122 2.926545 3.826959 16 C 2.698217 3.111601 2.827109 2.254138 2.667724 17 C 1.881211 2.703148 3.153310 2.961799 3.005001 18 C 2.730218 2.986264 3.534730 3.868830 4.270547 19 O 3.616090 3.420005 3.404326 3.819373 4.617208 20 H 3.382810 3.905959 3.404891 2.379694 2.577780 21 H 2.257223 3.472844 4.096927 3.724456 3.377795 22 O 3.377424 3.612451 4.447914 4.965651 5.286302 23 O 4.699004 4.354506 3.485500 3.451183 4.555458 6 7 8 9 10 6 C 0.000000 7 H 3.818277 0.000000 8 H 3.410766 2.260517 0.000000 9 H 2.845101 2.977462 1.806352 0.000000 10 H 2.176790 4.056293 2.472594 2.597390 0.000000 11 H 3.350047 2.515308 4.175762 4.098691 4.802893 12 H 2.169814 4.305413 4.934846 4.282281 4.310021 13 H 1.098164 4.907510 4.324501 3.684073 2.532854 14 H 3.672370 1.788767 2.851448 2.373257 4.353985 15 C 4.147086 2.332685 3.415031 4.587696 4.290485 16 C 2.901876 2.769908 3.416242 4.164214 3.449099 17 C 2.540354 3.243308 2.849047 3.708367 2.263377 18 C 3.811979 3.226941 2.530151 4.008467 2.810341 19 O 4.558112 2.690900 2.915442 4.494826 3.983563 20 H 3.130613 3.465983 4.384763 4.866305 4.191645 21 H 2.641465 4.311934 3.679890 4.330323 2.286613 22 O 4.612100 4.138099 2.900047 4.463161 3.067432 23 O 5.127844 2.651792 4.268612 5.387495 5.448930 11 12 13 14 15 11 H 0.000000 12 H 2.463970 0.000000 13 H 4.261512 2.527651 0.000000 14 H 2.578397 3.912395 4.722861 0.000000 15 C 3.043356 4.557952 5.023732 3.944430 0.000000 16 C 2.625012 3.349048 3.664124 3.893025 1.481009 17 C 3.695359 3.853048 3.158467 4.261731 2.337633 18 C 4.534069 5.210300 4.492618 4.599859 2.274596 19 O 4.198899 5.508078 5.397893 4.387666 1.411916 20 H 2.427509 2.902685 3.742330 4.345621 2.201796 21 H 4.464464 4.060201 2.863586 5.170057 3.298764 22 O 5.697171 6.256784 5.172048 5.434033 3.402434 23 O 3.195458 5.157789 6.042588 4.242042 1.221066 16 17 18 19 20 16 C 0.000000 17 C 1.417740 0.000000 18 C 2.330826 1.503859 0.000000 19 O 2.359932 2.374171 1.403662 0.000000 20 H 1.085029 2.289684 3.371337 3.331649 0.000000 21 H 2.209561 1.098099 2.220404 3.297467 2.746290 22 O 3.535583 2.510644 1.219663 2.231630 4.555236 23 O 2.497747 3.546903 3.399724 2.232372 2.861667 21 22 23 21 H 0.000000 22 O 2.891189 0.000000 23 O 4.485150 4.431569 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 1.167376 1.371874 0.072252 2 6 0 0.975739 0.755331 1.430766 3 6 0 1.023530 -0.777717 1.449909 4 6 0 1.553838 -1.251900 0.159074 5 6 0 2.408722 -0.505680 -0.654963 6 6 0 2.234219 0.865275 -0.696324 7 1 0 -0.017327 -1.162955 1.626618 8 1 0 -0.011167 1.085303 1.861635 9 1 0 1.778137 1.165428 2.095897 10 1 0 0.905926 2.439711 0.007385 11 1 0 1.478764 -2.328786 -0.025449 12 1 0 3.095305 -1.017964 -1.344423 13 1 0 2.748733 1.483844 -1.443728 14 1 0 1.645512 -1.196559 2.285046 15 6 0 -1.336628 -1.205390 -0.296677 16 6 0 -0.221215 -0.631806 -1.084231 17 6 0 -0.291237 0.778473 -0.956961 18 6 0 -1.534740 1.056324 -0.158154 19 8 0 -2.104106 -0.157620 0.257094 20 1 0 0.244297 -1.270302 -1.827810 21 1 0 -0.092618 1.455088 -1.798723 22 8 0 -2.135878 2.071296 0.151753 23 8 0 -1.716665 -2.336364 -0.036922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2447092 0.8683429 0.6674130 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 471.0525199137 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.009994 0.005179 -0.002098 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) = -0.481537533590E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.030054169 0.003201439 -0.027929008 2 6 0.010223095 -0.000847701 0.005417058 3 6 -0.003457074 -0.017394609 -0.005229568 4 6 0.009105405 0.017546391 -0.025354513 5 6 -0.012384491 -0.012889623 0.002607688 6 6 -0.019725973 0.015271049 0.002878882 7 1 0.000541885 0.002953000 0.001125319 8 1 -0.001947776 -0.000613228 0.000212057 9 1 0.000315670 -0.000196005 0.002544010 10 1 -0.001006770 -0.008542511 0.006442748 11 1 0.000699299 0.007299574 0.002054109 12 1 -0.000620082 -0.000425591 0.000666910 13 1 0.000153459 -0.001895920 0.002957703 14 1 -0.001332494 -0.005576317 0.001129907 15 6 -0.001950894 -0.000827798 -0.003644970 16 6 0.007319776 0.030853509 0.029981052 17 6 -0.008488213 -0.024777917 0.018269659 18 6 0.000914375 0.001506385 -0.000228140 19 8 -0.000364223 -0.001385178 0.000039625 20 1 -0.007023080 -0.003700331 -0.008808994 21 1 -0.002183008 0.000349115 -0.007334642 22 8 0.000031947 -0.001239383 0.001749231 23 8 0.001124999 0.001331651 0.000453878 ------------------------------------------------------------------- Cartesian Forces: Max 0.030853509 RMS 0.010465224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032601270 RMS 0.005865490 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 --- -0.04031 -0.00901 0.00539 0.00806 0.00958 Eigenvalues --- 0.01300 0.01409 0.01606 0.01847 0.01932 Eigenvalues --- 0.02184 0.02579 0.02717 0.02864 0.03190 Eigenvalues --- 0.04265 0.04791 0.05285 0.05470 0.06072 Eigenvalues --- 0.06397 0.06653 0.07777 0.08542 0.09165 Eigenvalues --- 0.09694 0.10223 0.11094 0.11638 0.11838 Eigenvalues --- 0.12918 0.13077 0.15983 0.16220 0.18125 Eigenvalues --- 0.18412 0.22462 0.24246 0.25775 0.30588 Eigenvalues --- 0.30746 0.31951 0.33165 0.34256 0.35140 Eigenvalues --- 0.35203 0.36069 0.36840 0.37210 0.38030 Eigenvalues --- 0.38450 0.41855 0.46637 0.47604 0.50517 Eigenvalues --- 0.55983 0.66054 0.70711 0.77865 0.88254 Eigenvalues --- 1.18819 1.20205 1.73662 Eigenvectors required to have negative eigenvalues: D62 D60 D69 D70 D64 1 0.34807 0.31626 -0.31449 -0.30450 0.22589 D7 D5 D1 D6 D63 1 0.18273 0.17891 -0.15509 0.15296 -0.14760 RFO step: Lambda0=9.669131761D-03 Lambda=-1.18867278D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.08187421 RMS(Int)= 0.00330902 Iteration 2 RMS(Cart)= 0.00528592 RMS(Int)= 0.00151454 Iteration 3 RMS(Cart)= 0.00001421 RMS(Int)= 0.00151452 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84240 0.00166 0.00000 -0.00029 -0.00167 2.84073 R2 2.66278 0.02956 0.00000 0.00917 0.00887 2.67165 R3 2.08114 0.00576 0.00000 0.00804 0.00804 2.08917 R4 2.89867 -0.00521 0.00000 -0.02538 -0.02580 2.87287 R5 2.12837 -0.00161 0.00000 -0.02785 -0.02785 2.10051 R6 2.11651 0.00228 0.00000 -0.00854 -0.00854 2.10797 R7 2.78523 0.01121 0.00000 0.01656 0.01738 2.80261 R8 2.12375 0.00096 0.00000 0.00955 0.00955 2.13330 R9 2.12100 -0.00047 0.00000 0.01859 0.01859 2.13958 R10 2.63908 0.01244 0.00000 -0.01807 -0.01724 2.62185 R11 2.06955 0.00968 0.00000 0.01126 0.01041 2.07995 R12 4.25970 -0.03260 0.00000 0.10911 0.11011 4.36982 R13 4.49697 -0.00483 0.00000 0.00014 0.00015 4.49712 R14 2.61280 0.00013 0.00000 0.02017 0.02073 2.63353 R15 2.07800 0.00037 0.00000 -0.00044 -0.00044 2.07756 R16 2.07523 0.00018 0.00000 0.00187 0.00187 2.07710 R17 4.58733 0.00420 0.00000 -0.09801 -0.09878 4.48855 R18 2.79870 -0.00251 0.00000 -0.01294 -0.01289 2.78581 R19 2.66813 0.00324 0.00000 0.01496 0.01460 2.68273 R20 2.30748 0.00170 0.00000 0.00050 0.00050 2.30798 R21 2.67914 0.01874 0.00000 -0.00686 -0.00653 2.67261 R22 2.05041 0.00441 0.00000 0.00331 0.00370 2.05411 R23 2.84188 0.00011 0.00000 -0.00590 -0.00565 2.83623 R24 2.07511 0.00490 0.00000 0.00989 0.00989 2.08499 R25 2.65254 0.00299 0.00000 -0.00413 -0.00442 2.64811 R26 2.30483 0.00054 0.00000 0.00152 0.00152 2.30634 A1 2.02833 -0.00336 0.00000 -0.01752 -0.01791 2.01042 A2 2.00468 -0.00191 0.00000 -0.00514 -0.00555 1.99913 A3 2.09003 0.00143 0.00000 0.00213 0.00264 2.09268 A4 2.00091 -0.00589 0.00000 -0.05811 -0.05905 1.94186 A5 1.91460 -0.00169 0.00000 0.00290 0.00295 1.91755 A6 1.87026 0.00528 0.00000 0.01560 0.01599 1.88625 A7 1.89161 0.00393 0.00000 0.02177 0.02265 1.91426 A8 1.91369 -0.00058 0.00000 0.00928 0.00831 1.92201 A9 1.86848 -0.00084 0.00000 0.01272 0.01227 1.88074 A10 1.89845 0.01198 0.00000 0.08341 0.07996 1.97842 A11 1.89199 -0.00633 0.00000 0.04207 0.03675 1.92874 A12 1.98178 -0.00246 0.00000 -0.06736 -0.06601 1.91577 A13 1.93977 -0.00161 0.00000 0.04083 0.03527 1.97504 A14 1.90945 -0.00475 0.00000 -0.05473 -0.05268 1.85677 A15 1.84245 0.00265 0.00000 -0.04553 -0.04425 1.79821 A16 2.16379 -0.00463 0.00000 -0.03483 -0.03631 2.12748 A17 2.02557 -0.00064 0.00000 0.00677 0.00331 2.02888 A18 1.68226 -0.00328 0.00000 -0.06130 -0.06065 1.62161 A19 2.13617 -0.00102 0.00000 -0.06451 -0.06427 2.07190 A20 2.05915 0.00596 0.00000 0.05560 0.05514 2.11429 A21 1.58434 -0.00355 0.00000 0.01898 0.01727 1.60162 A22 1.42459 -0.00149 0.00000 0.03911 0.03785 1.46244 A23 1.69470 0.00477 0.00000 -0.05751 -0.05714 1.63756 A24 2.06009 -0.00632 0.00000 -0.00875 -0.00912 2.05096 A25 2.09295 0.00388 0.00000 0.01210 0.01255 2.10550 A26 2.11997 0.00229 0.00000 -0.00521 -0.00546 2.11451 A27 2.02164 0.00519 0.00000 0.03777 0.03595 2.05760 A28 2.12168 -0.00315 0.00000 -0.01875 -0.01847 2.10321 A29 2.11735 -0.00159 0.00000 -0.01178 -0.01120 2.10615 A30 1.90768 -0.00355 0.00000 -0.00481 -0.00467 1.90301 A31 2.35497 0.00221 0.00000 0.01019 0.00996 2.36493 A32 2.02053 0.00135 0.00000 -0.00540 -0.00556 2.01497 A33 1.76525 0.00112 0.00000 -0.00716 -0.00488 1.76037 A34 1.83695 -0.01376 0.00000 -0.00832 -0.01147 1.82548 A35 1.87582 0.00335 0.00000 0.00138 0.00147 1.87730 A36 2.04839 0.00054 0.00000 0.09146 0.09040 2.13879 A37 2.30241 -0.00381 0.00000 -0.06537 -0.06757 2.23484 A38 1.84659 -0.00546 0.00000 0.00821 0.00772 1.85430 A39 2.13552 0.00045 0.00000 0.00981 0.00806 2.14358 A40 2.02962 0.00234 0.00000 0.04496 0.04280 2.07243 A41 1.91002 0.00094 0.00000 -0.00672 -0.00632 1.90370 A42 2.34097 -0.00131 0.00000 -0.00183 -0.00210 2.33887 A43 2.03153 0.00039 0.00000 0.00808 0.00783 2.03936 A44 1.88102 0.00465 0.00000 0.00274 0.00259 1.88361 A45 1.53673 -0.01146 0.00000 0.04843 0.04859 1.58532 D1 -0.81329 -0.00158 0.00000 -0.06063 -0.05818 -0.87147 D2 -2.94593 -0.00125 0.00000 -0.05002 -0.04884 -2.99477 D3 1.31466 -0.00227 0.00000 -0.07509 -0.07399 1.24067 D4 2.90599 0.00410 0.00000 -0.02841 -0.02711 2.87888 D5 0.77335 0.00443 0.00000 -0.01779 -0.01776 0.75559 D6 -1.24924 0.00341 0.00000 -0.04287 -0.04292 -1.29216 D7 0.71479 0.00341 0.00000 0.00831 0.00923 0.72402 D8 -2.65044 0.00549 0.00000 0.04257 0.04157 -2.60888 D9 -3.03417 -0.00383 0.00000 -0.02855 -0.02699 -3.06116 D10 -0.11622 -0.00175 0.00000 0.00571 0.00535 -0.11087 D11 0.22343 0.00396 0.00000 0.12139 0.12315 0.34658 D12 -1.88785 0.00259 0.00000 -0.00250 -0.00375 -1.89161 D13 2.35387 0.00493 0.00000 0.06646 0.06606 2.41994 D14 2.36850 0.00068 0.00000 0.10148 0.10329 2.47178 D15 0.25722 -0.00068 0.00000 -0.02241 -0.02362 0.23360 D16 -1.78424 0.00165 0.00000 0.04655 0.04620 -1.73804 D17 -1.88070 0.00158 0.00000 0.13409 0.13623 -1.74448 D18 2.29120 0.00021 0.00000 0.01020 0.00932 2.30052 D19 0.24974 0.00255 0.00000 0.07916 0.07914 0.32888 D20 0.46415 0.00025 0.00000 -0.12718 -0.12842 0.33573 D21 -2.96380 0.00408 0.00000 -0.00648 -0.00982 -2.97363 D22 -1.19863 0.00764 0.00000 -0.10211 -0.10448 -1.30311 D23 -1.32795 0.00697 0.00000 -0.10212 -0.10403 -1.43198 D24 2.54582 -0.00093 0.00000 0.00226 0.00395 2.54978 D25 -0.88214 0.00289 0.00000 0.12296 0.12255 -0.75958 D26 0.88304 0.00645 0.00000 0.02733 0.02790 0.91094 D27 0.75372 0.00578 0.00000 0.02733 0.02835 0.78206 D28 -1.70961 -0.00150 0.00000 -0.06257 -0.06170 -1.77131 D29 1.14561 0.00232 0.00000 0.05813 0.05690 1.20251 D30 2.91078 0.00588 0.00000 -0.03750 -0.03775 2.87303 D31 2.78147 0.00521 0.00000 -0.03750 -0.03731 2.74416 D32 -0.60781 0.00169 0.00000 0.06963 0.06815 -0.53966 D33 2.68436 0.00264 0.00000 0.08379 0.08296 2.76732 D34 2.82524 -0.00116 0.00000 -0.04547 -0.04743 2.77781 D35 -0.16578 -0.00021 0.00000 -0.03131 -0.03262 -0.19839 D36 1.10675 -0.00522 0.00000 0.00449 0.00350 1.11025 D37 -1.88427 -0.00427 0.00000 0.01864 0.01831 -1.86595 D38 1.54985 -0.00188 0.00000 0.00827 0.00657 1.55642 D39 -1.44117 -0.00093 0.00000 0.02242 0.02138 -1.41978 D40 -0.86347 0.00266 0.00000 0.09678 0.09569 -0.76778 D41 1.08736 0.00229 0.00000 0.09294 0.09189 1.17925 D42 -3.03337 0.00815 0.00000 0.13492 0.13516 -2.89821 D43 -1.08254 0.00779 0.00000 0.13108 0.13136 -0.95118 D44 1.18459 0.00225 0.00000 0.08063 0.08204 1.26663 D45 3.13542 0.00189 0.00000 0.07679 0.07824 -3.06952 D46 -0.03097 0.00087 0.00000 0.02107 0.01886 -0.01211 D47 -2.94953 -0.00099 0.00000 -0.01211 -0.01254 -2.96207 D48 2.95759 0.00003 0.00000 0.00824 0.00560 2.96319 D49 0.03904 -0.00183 0.00000 -0.02494 -0.02580 0.01323 D50 0.79539 -0.00591 0.00000 0.03948 0.03902 0.83441 D51 1.96071 -0.01189 0.00000 -0.01217 -0.01420 1.94651 D52 0.03975 0.00167 0.00000 -0.00056 -0.00012 0.03963 D53 -2.78946 0.00223 0.00000 -0.05770 -0.06202 -2.85149 D54 -1.18170 -0.00976 0.00000 -0.04019 -0.04083 -1.22253 D55 -3.10266 0.00380 0.00000 -0.02859 -0.02675 -3.12941 D56 0.35131 0.00436 0.00000 -0.08572 -0.08865 0.26266 D57 0.01270 -0.00131 0.00000 -0.00563 -0.00648 0.00622 D58 -3.12825 -0.00299 0.00000 0.01640 0.01418 -3.11407 D59 -1.94272 0.00183 0.00000 0.01651 0.01536 -1.92736 D60 1.95982 0.00423 0.00000 -0.07593 -0.07566 1.88416 D61 -0.07162 -0.00133 0.00000 0.00560 0.00576 -0.06586 D62 -2.45227 0.00107 0.00000 -0.08684 -0.08525 -2.53752 D63 2.69441 -0.00056 0.00000 0.11715 0.11278 2.80719 D64 0.31376 0.00184 0.00000 0.02471 0.02177 0.33553 D65 -1.38376 -0.00588 0.00000 0.05076 0.05338 -1.33037 D66 2.16276 -0.00705 0.00000 -0.05040 -0.04676 2.11600 D67 0.08224 0.00032 0.00000 -0.00971 -0.01036 0.07188 D68 -3.01747 0.00001 0.00000 0.00524 0.00514 -3.01233 D69 2.51659 -0.00258 0.00000 0.05959 0.05943 2.57602 D70 -0.58311 -0.00289 0.00000 0.07454 0.07492 -0.50819 D71 -0.05804 0.00020 0.00000 0.00968 0.01056 -0.04748 D72 3.04999 0.00040 0.00000 -0.00249 -0.00213 3.04787 Item Value Threshold Converged? Maximum Force 0.032601 0.000450 NO RMS Force 0.005865 0.000300 NO Maximum Displacement 0.320338 0.001800 NO RMS Displacement 0.083599 0.001200 NO Predicted change in Energy=-2.272189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363116 -0.933049 1.838425 2 6 0 0.721451 -0.466279 2.768798 3 6 0 0.706219 1.046538 2.918255 4 6 0 -0.586568 1.662461 2.532421 5 6 0 -1.758759 0.923525 2.462587 6 6 0 -1.652202 -0.421075 2.112108 7 1 0 1.591915 1.505151 2.389460 8 1 0 1.712819 -0.794867 2.388341 9 1 0 0.559580 -0.951497 3.760097 10 1 0 -0.247313 -1.973666 1.483562 11 1 0 -0.601253 2.760907 2.464169 12 1 0 -2.738076 1.419319 2.524212 13 1 0 -2.548701 -1.012065 1.877240 14 1 0 0.882629 1.326102 4.001142 15 6 0 1.222688 1.801113 0.184533 16 6 0 -0.185118 1.372888 0.273612 17 6 0 -0.217909 -0.028056 0.082614 18 6 0 1.192156 -0.443623 -0.220085 19 8 0 2.031963 0.672898 -0.111413 20 1 0 -1.013826 2.074814 0.227917 21 1 0 -1.045311 -0.541655 -0.436000 22 8 0 1.710333 -1.490808 -0.572831 23 8 0 1.817797 2.863386 0.279783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503247 0.000000 3 C 2.495651 1.520258 0.000000 4 C 2.695965 2.509645 1.483080 0.000000 5 C 2.405050 2.859503 2.509758 1.387421 0.000000 6 C 1.413776 2.463232 2.892388 2.377679 1.393606 7 H 3.173421 2.188182 1.128896 2.188828 3.401566 8 H 2.151978 1.111543 2.164445 3.368441 3.874305 9 H 2.131791 1.115488 2.173096 3.107027 3.251759 10 H 1.105542 2.205119 3.476952 3.799555 3.411257 11 H 3.754141 3.501010 2.203348 1.100663 2.171589 12 H 3.412385 3.947610 3.486747 2.165219 1.099396 13 H 2.187358 3.433169 3.989494 3.381171 2.170979 14 H 3.366450 2.181119 1.132219 2.104476 3.083205 15 C 3.567320 3.474295 2.882596 2.967357 3.853404 16 C 2.792430 3.229605 2.809826 2.312408 2.733109 17 C 1.980648 2.879239 3.170114 2.999218 2.990652 18 C 2.625999 3.025805 3.507975 3.895604 4.215889 19 O 3.480995 3.363150 3.328075 3.850427 4.588885 20 H 3.473384 3.990540 3.354672 2.379773 2.621859 21 H 2.406572 3.660308 4.103808 3.725600 3.325292 22 O 3.228689 3.632358 4.431032 4.986125 5.203591 23 O 4.647436 4.299283 3.390881 3.506789 4.617299 6 7 8 9 10 6 C 0.000000 7 H 3.783063 0.000000 8 H 3.396968 2.303194 0.000000 9 H 2.808771 2.996578 1.798946 0.000000 10 H 2.186166 4.038017 2.459738 2.622692 0.000000 11 H 3.369488 2.528337 4.243137 4.099867 4.847995 12 H 2.176236 4.332937 4.973082 4.245317 4.335805 13 H 1.099156 4.872725 4.297552 3.634588 2.525084 14 H 3.611986 1.769933 2.790851 2.312990 4.301563 15 C 4.113229 2.255133 3.440365 4.560837 4.254096 16 C 2.958159 2.766252 3.573990 4.255927 3.559111 17 C 2.516049 3.308735 3.103561 3.870544 2.397690 18 C 3.678315 3.281349 2.682974 4.062011 2.704721 19 O 4.440032 2.672200 2.916326 4.449174 3.839706 20 H 3.191733 3.433172 4.509667 4.910240 4.307480 21 H 2.622157 4.373511 3.955794 4.511195 2.524317 22 O 4.433944 4.214850 3.041855 4.515456 2.879979 23 O 5.117225 2.519238 4.223725 5.314981 5.395446 11 12 13 14 15 11 H 0.000000 12 H 2.523782 0.000000 13 H 4.286299 2.523106 0.000000 14 H 2.573492 3.911460 4.663905 0.000000 15 C 3.073224 4.616007 5.000261 3.861059 0.000000 16 C 2.626462 3.403668 3.721042 3.877725 1.474188 17 C 3.687421 3.795726 3.101862 4.289497 2.330573 18 C 4.548686 5.142805 4.326189 4.587645 2.281115 19 O 4.234056 5.500630 5.270324 4.319809 1.419640 20 H 2.375239 2.945451 3.821640 4.288862 2.253617 21 H 4.417588 3.933666 2.798669 5.185913 3.319253 22 O 5.713482 6.152142 4.936741 5.435191 3.412937 23 O 3.260958 5.280036 6.052875 4.133557 1.221332 16 17 18 19 20 16 C 0.000000 17 C 1.414285 0.000000 18 C 2.332452 1.500868 0.000000 19 O 2.356624 2.364510 1.401322 0.000000 20 H 1.086989 2.253145 3.377808 3.370066 0.000000 21 H 2.215617 1.103330 2.249998 3.324170 2.699572 22 O 3.536942 2.507462 1.220465 2.235615 4.558059 23 O 2.496656 3.541669 3.402587 2.235428 2.939834 21 22 23 21 H 0.000000 22 O 2.917737 0.000000 23 O 4.506000 4.438187 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 1.089221 1.368500 0.197592 2 6 0 0.978950 0.663177 1.520510 3 6 0 1.019325 -0.846424 1.345414 4 6 0 1.609467 -1.272857 0.053356 5 6 0 2.411782 -0.428380 -0.700358 6 6 0 2.155150 0.939377 -0.626063 7 1 0 0.001081 -1.294274 1.537811 8 1 0 0.033947 0.956094 2.027162 9 1 0 1.827279 0.997833 2.162893 10 1 0 0.807466 2.437254 0.222130 11 1 0 1.514512 -2.340616 -0.196313 12 1 0 3.111172 -0.836241 -1.444116 13 1 0 2.639937 1.639415 -1.321098 14 1 0 1.659131 -1.309029 2.156935 15 6 0 -1.338966 -1.202026 -0.273650 16 6 0 -0.274833 -0.666717 -1.142151 17 6 0 -0.317355 0.743865 -1.049140 18 6 0 -1.493102 1.071771 -0.175811 19 8 0 -2.055895 -0.119755 0.300876 20 1 0 0.232371 -1.273959 -1.887501 21 1 0 -0.088065 1.406494 -1.901013 22 8 0 -2.052624 2.109940 0.138315 23 8 0 -1.738563 -2.315770 0.028922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256499 0.8815317 0.6769696 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 471.0596723259 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.012674 -0.004216 0.000561 Ang= -1.53 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) = -0.430647560676E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006749390 -0.002746803 0.002220866 2 6 -0.003890628 0.007925443 -0.014310457 3 6 0.003949817 0.002854768 0.015595744 4 6 0.012819179 0.005090289 -0.018705458 5 6 -0.002345855 -0.005932898 -0.000095811 6 6 -0.004897565 -0.000036723 0.000522049 7 1 -0.004685827 -0.000531477 -0.000511959 8 1 0.006551377 -0.002201008 -0.002273321 9 1 -0.001039862 -0.002203824 0.004003976 10 1 -0.000945539 -0.000267718 0.000089979 11 1 -0.001234274 0.001217853 0.005029133 12 1 -0.000304306 -0.000770545 0.000180543 13 1 -0.000179448 -0.000246809 0.000598769 14 1 -0.000962786 -0.003197403 -0.000201886 15 6 -0.000502724 -0.000236384 -0.007632610 16 6 -0.000687186 0.004701413 0.018260139 17 6 0.002409246 -0.008074888 0.002182972 18 6 -0.000836786 0.002620283 -0.006416507 19 8 -0.000154903 0.002212019 0.001742181 20 1 -0.000282616 0.000529285 -0.007212716 21 1 0.002731564 -0.000158407 0.003566757 22 8 0.000544271 -0.000719601 0.002627051 23 8 0.000694239 0.000173134 0.000740567 ------------------------------------------------------------------- Cartesian Forces: Max 0.018705458 RMS 0.005357237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010193224 RMS 0.003092211 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 --- -0.05602 0.00011 0.00702 0.00872 0.00968 Eigenvalues --- 0.01383 0.01506 0.01770 0.01862 0.02206 Eigenvalues --- 0.02358 0.02648 0.02817 0.03135 0.03345 Eigenvalues --- 0.04318 0.04838 0.05389 0.06067 0.06337 Eigenvalues --- 0.06486 0.06793 0.07811 0.08739 0.09314 Eigenvalues --- 0.09678 0.10315 0.11164 0.11697 0.11813 Eigenvalues --- 0.12944 0.13667 0.15986 0.16298 0.18237 Eigenvalues --- 0.19333 0.22861 0.24899 0.25798 0.30589 Eigenvalues --- 0.30790 0.32007 0.33216 0.34268 0.35193 Eigenvalues --- 0.35231 0.36109 0.36846 0.37561 0.38096 Eigenvalues --- 0.38470 0.41888 0.46636 0.47894 0.50598 Eigenvalues --- 0.56235 0.66502 0.71785 0.78037 0.88356 Eigenvalues --- 1.18820 1.20220 1.74170 Eigenvectors required to have negative eigenvalues: D62 D69 D60 D70 D64 1 -0.33188 0.31509 -0.31285 0.29209 -0.19379 D5 D7 R12 D63 R17 1 -0.17338 -0.17088 0.16808 0.16374 -0.15911 RFO step: Lambda0=2.727888816D-04 Lambda=-7.91026981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04641181 RMS(Int)= 0.00138702 Iteration 2 RMS(Cart)= 0.00177540 RMS(Int)= 0.00067070 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00067069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84073 0.00379 0.00000 -0.00463 -0.00526 2.83547 R2 2.67165 -0.00324 0.00000 -0.01202 -0.01184 2.65981 R3 2.08917 0.00012 0.00000 -0.00211 -0.00211 2.08706 R4 2.87287 0.00411 0.00000 0.01280 0.01230 2.88517 R5 2.10051 0.00727 0.00000 0.02584 0.02584 2.12635 R6 2.10797 0.00467 0.00000 0.02120 0.02120 2.12917 R7 2.80261 -0.00151 0.00000 0.00386 0.00400 2.80661 R8 2.13330 -0.00365 0.00000 -0.01615 -0.01615 2.11716 R9 2.13958 -0.00113 0.00000 -0.01240 -0.01240 2.12718 R10 2.62185 0.01019 0.00000 0.01581 0.01615 2.63800 R11 2.07995 0.00253 0.00000 0.00245 0.00223 2.08219 R12 4.36982 -0.00872 0.00000 -0.12564 -0.12586 4.24396 R13 4.49712 -0.00201 0.00000 -0.02962 -0.02961 4.46751 R14 2.63353 -0.00391 0.00000 -0.01123 -0.01068 2.62286 R15 2.07756 -0.00007 0.00000 0.00118 0.00118 2.07873 R16 2.07710 0.00015 0.00000 -0.00097 -0.00097 2.07613 R17 4.48855 0.00178 0.00000 -0.02309 -0.02285 4.46570 R18 2.78581 0.00056 0.00000 0.01044 0.01059 2.79640 R19 2.68273 -0.00288 0.00000 -0.01254 -0.01287 2.66986 R20 2.30798 0.00055 0.00000 0.00030 0.00030 2.30829 R21 2.67261 0.00634 0.00000 0.00660 0.00703 2.67964 R22 2.05411 0.00311 0.00000 0.00299 0.00310 2.05721 R23 2.83623 0.00058 0.00000 -0.00705 -0.00692 2.82931 R24 2.08499 -0.00365 0.00000 -0.01280 -0.01280 2.07219 R25 2.64811 -0.00001 0.00000 0.00779 0.00741 2.65553 R26 2.30634 0.00009 0.00000 -0.00037 -0.00037 2.30597 A1 2.01042 0.00015 0.00000 0.01595 0.01466 2.02508 A2 1.99913 0.00123 0.00000 0.01063 0.01036 2.00949 A3 2.09268 -0.00091 0.00000 0.00290 0.00309 2.09576 A4 1.94186 0.00759 0.00000 0.06080 0.05906 2.00092 A5 1.91755 -0.00022 0.00000 0.04567 0.04537 1.96292 A6 1.88625 -0.00466 0.00000 -0.03845 -0.03721 1.84904 A7 1.91426 -0.00170 0.00000 -0.01855 -0.02055 1.89371 A8 1.92201 -0.00226 0.00000 -0.03071 -0.03061 1.89139 A9 1.88074 0.00100 0.00000 -0.02136 -0.02178 1.85896 A10 1.97842 -0.00655 0.00000 -0.04279 -0.04394 1.93448 A11 1.92874 0.00350 0.00000 0.01221 0.01153 1.94027 A12 1.91577 0.00051 0.00000 0.02522 0.02495 1.94072 A13 1.97504 -0.00185 0.00000 -0.02252 -0.02280 1.95224 A14 1.85677 0.00531 0.00000 0.01475 0.01573 1.87250 A15 1.79821 -0.00012 0.00000 0.02174 0.02142 1.81962 A16 2.12748 -0.00142 0.00000 0.00756 0.00616 2.13364 A17 2.02888 0.00415 0.00000 0.01409 0.01333 2.04220 A18 1.62161 -0.00538 0.00000 0.03116 0.03136 1.65297 A19 2.07190 -0.00344 0.00000 0.03941 0.03931 2.11121 A20 2.11429 -0.00296 0.00000 -0.03295 -0.03328 2.08101 A21 1.60162 0.00480 0.00000 0.02493 0.02446 1.62607 A22 1.46244 0.00215 0.00000 0.01148 0.01098 1.47342 A23 1.63756 0.00169 0.00000 0.01021 0.01014 1.64770 A24 2.05096 0.00727 0.00000 0.02363 0.02311 2.07407 A25 2.10550 -0.00226 0.00000 -0.00178 -0.00154 2.10396 A26 2.11451 -0.00487 0.00000 -0.01867 -0.01867 2.09584 A27 2.05760 -0.00470 0.00000 -0.01485 -0.01563 2.04196 A28 2.10321 0.00190 0.00000 0.00504 0.00518 2.10839 A29 2.10615 0.00255 0.00000 0.01482 0.01498 2.12113 A30 1.90301 0.00163 0.00000 0.00779 0.00813 1.91113 A31 2.36493 -0.00036 0.00000 -0.00840 -0.00857 2.35636 A32 2.01497 -0.00125 0.00000 0.00068 0.00052 2.01548 A33 1.76037 0.00404 0.00000 0.02651 0.02679 1.78716 A34 1.82548 -0.00515 0.00000 0.01615 0.01595 1.84143 A35 1.87730 -0.00128 0.00000 -0.01014 -0.01067 1.86663 A36 2.13879 -0.00038 0.00000 -0.01311 -0.01507 2.12371 A37 2.23484 0.00134 0.00000 -0.00036 -0.00223 2.23261 A38 1.85430 -0.00192 0.00000 0.00482 0.00479 1.85909 A39 2.14358 0.00279 0.00000 0.03786 0.03678 2.18036 A40 2.07243 -0.00082 0.00000 0.00869 0.00648 2.07890 A41 1.90370 0.00124 0.00000 0.00036 0.00048 1.90418 A42 2.33887 -0.00043 0.00000 0.00573 0.00541 2.34428 A43 2.03936 -0.00069 0.00000 -0.00449 -0.00481 2.03455 A44 1.88361 0.00029 0.00000 -0.00255 -0.00279 1.88082 A45 1.58532 -0.00354 0.00000 -0.04014 -0.04011 1.54521 D1 -0.87147 0.00173 0.00000 0.08303 0.08525 -0.78623 D2 -2.99477 -0.00102 0.00000 0.03499 0.03424 -2.96053 D3 1.24067 0.00058 0.00000 0.05742 0.05786 1.29853 D4 2.87888 0.00137 0.00000 0.03850 0.04031 2.91918 D5 0.75559 -0.00138 0.00000 -0.00954 -0.01070 0.74489 D6 -1.29216 0.00022 0.00000 0.01289 0.01292 -1.27924 D7 0.72402 -0.00094 0.00000 -0.03924 -0.03846 0.68556 D8 -2.60888 -0.00213 0.00000 -0.00845 -0.00851 -2.61738 D9 -3.06116 0.00027 0.00000 0.01107 0.01182 -3.04934 D10 -0.11087 -0.00093 0.00000 0.04186 0.04177 -0.06909 D11 0.34658 -0.00612 0.00000 -0.10938 -0.10970 0.23688 D12 -1.89161 -0.00122 0.00000 -0.05410 -0.05434 -1.94595 D13 2.41994 -0.00328 0.00000 -0.10098 -0.10177 2.31816 D14 2.47178 -0.00253 0.00000 -0.02418 -0.02450 2.44728 D15 0.23360 0.00237 0.00000 0.03110 0.03086 0.26446 D16 -1.73804 0.00031 0.00000 -0.01578 -0.01657 -1.75461 D17 -1.74448 -0.00371 0.00000 -0.08025 -0.07959 -1.82406 D18 2.30052 0.00120 0.00000 -0.02497 -0.02423 2.27630 D19 0.32888 -0.00086 0.00000 -0.07185 -0.07166 0.25722 D20 0.33573 0.00232 0.00000 0.07799 0.07709 0.41282 D21 -2.97363 0.00053 0.00000 -0.00016 -0.00179 -2.97542 D22 -1.30311 0.00014 0.00000 0.02829 0.02736 -1.27575 D23 -1.43198 0.00293 0.00000 0.02788 0.02703 -1.40496 D24 2.54978 -0.00004 0.00000 0.03882 0.03910 2.58888 D25 -0.75958 -0.00183 0.00000 -0.03933 -0.03978 -0.79936 D26 0.91094 -0.00221 0.00000 -0.01088 -0.01064 0.90030 D27 0.78206 0.00057 0.00000 -0.01129 -0.01097 0.77110 D28 -1.77131 0.00200 0.00000 0.06227 0.06228 -1.70904 D29 1.20251 0.00021 0.00000 -0.01588 -0.01661 1.18591 D30 2.87303 -0.00017 0.00000 0.01257 0.01254 2.88557 D31 2.74416 0.00261 0.00000 0.01216 0.01221 2.75637 D32 -0.53966 0.00043 0.00000 -0.01881 -0.01931 -0.55897 D33 2.76732 -0.00005 0.00000 -0.03844 -0.03857 2.72875 D34 2.77781 0.00163 0.00000 0.05843 0.05674 2.83455 D35 -0.19839 0.00115 0.00000 0.03879 0.03748 -0.16092 D36 1.11025 -0.00302 0.00000 0.03421 0.03407 1.14432 D37 -1.86595 -0.00350 0.00000 0.01457 0.01481 -1.85114 D38 1.55642 -0.00263 0.00000 0.03784 0.03728 1.59370 D39 -1.41978 -0.00311 0.00000 0.01821 0.01802 -1.40177 D40 -0.76778 -0.00614 0.00000 -0.01955 -0.01947 -0.78726 D41 1.17925 -0.00767 0.00000 -0.01606 -0.01589 1.16336 D42 -2.89821 -0.00472 0.00000 -0.03123 -0.03120 -2.92941 D43 -0.95118 -0.00626 0.00000 -0.02775 -0.02761 -0.97880 D44 1.26663 -0.00235 0.00000 -0.00132 -0.00129 1.26534 D45 -3.06952 -0.00389 0.00000 0.00216 0.00229 -3.06723 D46 -0.01211 -0.00357 0.00000 -0.01298 -0.01343 -0.02554 D47 -2.96207 -0.00230 0.00000 -0.04270 -0.04245 -3.00452 D48 2.96319 -0.00282 0.00000 0.00848 0.00743 2.97062 D49 0.01323 -0.00155 0.00000 -0.02123 -0.02159 -0.00836 D50 0.83441 0.00002 0.00000 -0.02733 -0.02722 0.80718 D51 1.94651 -0.00407 0.00000 0.00122 0.00091 1.94742 D52 0.03963 0.00034 0.00000 -0.02395 -0.02393 0.01569 D53 -2.85149 0.00136 0.00000 0.06559 0.06474 -2.78674 D54 -1.22253 -0.00306 0.00000 0.00462 0.00461 -1.21791 D55 -3.12941 0.00136 0.00000 -0.02054 -0.02023 3.13354 D56 0.26266 0.00238 0.00000 0.06899 0.06845 0.33111 D57 0.00622 0.00002 0.00000 0.02512 0.02507 0.03129 D58 -3.11407 -0.00078 0.00000 0.02267 0.02236 -3.09171 D59 -1.92736 -0.00240 0.00000 -0.01950 -0.01954 -1.94689 D60 1.88416 -0.00185 0.00000 -0.09006 -0.09067 1.79349 D61 -0.06586 -0.00049 0.00000 0.01284 0.01281 -0.05305 D62 -2.53752 0.00007 0.00000 -0.05773 -0.05833 -2.59585 D63 2.80719 -0.00193 0.00000 -0.08569 -0.08572 2.72147 D64 0.33553 -0.00138 0.00000 -0.15626 -0.15686 0.17867 D65 -1.33037 -0.00553 0.00000 -0.05995 -0.05919 -1.38957 D66 2.11600 -0.00383 0.00000 0.05105 0.05127 2.16727 D67 0.07188 0.00059 0.00000 0.00266 0.00251 0.07439 D68 -3.01233 -0.00218 0.00000 -0.03361 -0.03350 -3.04583 D69 2.57602 0.00174 0.00000 0.08318 0.08259 2.65861 D70 -0.50819 -0.00103 0.00000 0.04692 0.04658 -0.46161 D71 -0.04748 -0.00048 0.00000 -0.01722 -0.01708 -0.06456 D72 3.04787 0.00175 0.00000 0.01236 0.01207 3.05994 Item Value Threshold Converged? Maximum Force 0.010193 0.000450 NO RMS Force 0.003092 0.000300 NO Maximum Displacement 0.177230 0.001800 NO RMS Displacement 0.045801 0.001200 NO Predicted change in Energy=-4.592852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433213 -0.976704 1.875102 2 6 0 0.694434 -0.475574 2.728726 3 6 0 0.719974 1.038266 2.925320 4 6 0 -0.563234 1.648806 2.493556 5 6 0 -1.754716 0.922968 2.446019 6 6 0 -1.702174 -0.431025 2.145405 7 1 0 1.597630 1.499273 2.403420 8 1 0 1.701025 -0.803114 2.347143 9 1 0 0.559988 -0.962208 3.735990 10 1 0 -0.341040 -2.026647 1.545132 11 1 0 -0.600592 2.748643 2.438559 12 1 0 -2.725339 1.436994 2.506925 13 1 0 -2.615179 -1.016707 1.971026 14 1 0 0.869821 1.305520 4.008474 15 6 0 1.237282 1.830749 0.172921 16 6 0 -0.166400 1.379709 0.299529 17 6 0 -0.171530 -0.021567 0.082427 18 6 0 1.236326 -0.405617 -0.252337 19 8 0 2.061702 0.725697 -0.135745 20 1 0 -1.000257 2.073731 0.209384 21 1 0 -0.999011 -0.584368 -0.365866 22 8 0 1.776523 -1.441375 -0.605106 23 8 0 1.809378 2.907014 0.252942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500464 0.000000 3 C 2.548117 1.526765 0.000000 4 C 2.700498 2.479924 1.485194 0.000000 5 C 2.383499 2.834462 2.523314 1.395969 0.000000 6 C 1.407512 2.466977 2.938346 2.396682 1.387957 7 H 3.245598 2.195816 1.120352 2.167907 3.401789 8 H 2.192699 1.125217 2.165047 3.340691 3.864101 9 H 2.109399 1.126708 2.164411 3.102042 3.252041 10 H 1.104426 2.208830 3.524821 3.802345 3.392684 11 H 3.771433 3.486669 2.214999 1.101845 2.159895 12 H 3.388064 3.924533 3.493453 2.172496 1.100019 13 H 2.184440 3.438092 4.031977 3.404185 2.174478 14 H 3.384926 2.200185 1.125656 2.113402 3.078281 15 C 3.683716 3.485104 2.910557 2.942841 3.865629 16 C 2.847156 3.175548 2.792315 2.245806 2.709018 17 C 2.048035 2.821154 3.162288 2.959243 2.997530 18 C 2.763964 3.030722 3.528303 3.872855 4.241768 19 O 3.628536 3.393768 3.356792 3.828269 4.611883 20 H 3.521549 3.964595 3.377528 2.364105 2.626023 21 H 2.344353 3.529318 4.052129 3.654211 3.278696 22 O 3.354145 3.635674 4.441714 4.962398 5.231551 23 O 4.769054 4.337569 3.438114 3.497532 4.631284 6 7 8 9 10 6 C 0.000000 7 H 3.831622 0.000000 8 H 3.429418 2.305395 0.000000 9 H 2.815935 2.985186 1.804487 0.000000 10 H 2.181518 4.114270 2.512028 2.597064 0.000000 11 H 3.377826 2.528704 4.233294 4.098865 4.865077 12 H 2.160338 4.324656 4.963498 4.249723 4.313552 13 H 1.098641 4.925940 4.337822 3.633146 2.524494 14 H 3.619638 1.772976 2.810206 2.304960 4.317127 15 C 4.200799 2.283606 3.446670 4.577642 4.387889 16 C 3.007426 2.748173 3.527706 4.221549 3.631155 17 C 2.601231 3.290880 3.040759 3.842974 2.487687 18 C 3.792703 3.288191 2.670439 4.083379 2.889069 19 O 4.550649 2.694651 2.938040 4.482689 4.021680 20 H 3.242632 3.448596 4.488115 4.907978 4.362556 21 H 2.612361 4.330479 3.833857 4.404368 2.482943 22 O 4.548346 4.210778 3.021399 4.533726 3.074108 23 O 5.201433 2.578978 4.261745 5.353829 5.534895 11 12 13 14 15 11 H 0.000000 12 H 2.497928 0.000000 13 H 4.295929 2.513956 0.000000 14 H 2.590242 3.898347 4.657163 0.000000 15 C 3.058337 4.615732 5.116898 3.888748 0.000000 16 C 2.576422 3.379948 3.812247 3.851692 1.479794 17 C 3.661900 3.811500 3.244770 4.273104 2.328951 18 C 4.534815 5.167546 4.488972 4.606173 2.276440 19 O 4.219853 5.514110 5.417349 4.351014 1.412829 20 H 2.363146 2.942794 3.906682 4.303537 2.250988 21 H 4.374071 3.913955 2.874018 5.118502 3.335279 22 O 5.698318 6.183568 5.109193 5.445426 3.406304 23 O 3.257293 5.273049 6.158255 4.189460 1.221492 16 17 18 19 20 16 C 0.000000 17 C 1.418003 0.000000 18 C 2.336576 1.497204 0.000000 19 O 2.362548 2.365021 1.405244 0.000000 20 H 1.088628 2.256808 3.370855 3.363318 0.000000 21 H 2.234634 1.096557 2.245345 3.337243 2.719633 22 O 3.542856 2.506685 1.220268 2.235582 4.553008 23 O 2.497705 3.539725 3.399591 2.229998 2.930922 21 22 23 21 H 0.000000 22 O 2.914668 0.000000 23 O 4.523242 4.432360 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 1.243641 1.366250 0.171373 2 6 0 1.006608 0.660888 1.474321 3 6 0 0.980385 -0.862605 1.377938 4 6 0 1.516359 -1.318530 0.070014 5 6 0 2.389130 -0.538111 -0.690214 6 6 0 2.271606 0.843788 -0.635728 7 1 0 -0.048552 -1.262451 1.569257 8 1 0 0.062924 1.002785 1.982927 9 1 0 1.859371 0.959449 2.147468 10 1 0 1.048043 2.453145 0.183960 11 1 0 1.396856 -2.386115 -0.175025 12 1 0 3.063053 -1.005698 -1.423175 13 1 0 2.845858 1.496197 -1.307745 14 1 0 1.614041 -1.332170 2.181113 15 6 0 -1.402793 -1.158508 -0.266521 16 6 0 -0.284919 -0.669408 -1.103735 17 6 0 -0.298430 0.746363 -1.025375 18 6 0 -1.485047 1.115164 -0.190182 19 8 0 -2.091650 -0.057818 0.290292 20 1 0 0.168926 -1.292608 -1.872343 21 1 0 0.020212 1.422588 -1.827637 22 8 0 -2.012399 2.170088 0.123010 23 8 0 -1.852197 -2.258129 0.017930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2320810 0.8644651 0.6635121 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 469.7108402133 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.005247 0.001773 0.020051 Ang= 2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.463161766984E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.007696308 0.002840338 0.001994193 2 6 0.006829894 0.000728228 0.002643805 3 6 -0.009487630 -0.005047610 0.003129682 4 6 0.003479970 0.005705350 -0.015662473 5 6 -0.001511781 0.001130734 0.002902152 6 6 0.000279832 -0.000974632 -0.001850351 7 1 0.000711639 0.000127713 -0.001577612 8 1 -0.004067032 -0.001214582 -0.003049523 9 1 0.001028989 -0.000438077 0.000162363 10 1 0.000211812 0.001503039 -0.001396655 11 1 0.000808964 0.000885156 0.004343119 12 1 0.000279875 0.000919993 0.000084376 13 1 -0.000299075 0.000490128 -0.000222958 14 1 -0.000442041 -0.004056452 0.001665526 15 6 0.000440325 0.003168311 -0.004355320 16 6 -0.001515179 -0.002956518 0.013272289 17 6 -0.001677062 -0.004492456 0.003445099 18 6 -0.001507835 0.000320639 0.001498569 19 8 -0.001270328 -0.000306805 -0.000512921 20 1 -0.000468388 -0.000114111 -0.006258352 21 1 0.000455994 0.001407743 -0.002408205 22 8 0.000041795 0.000109254 0.001244359 23 8 -0.000019047 0.000264618 0.000908836 ------------------------------------------------------------------- Cartesian Forces: Max 0.015662473 RMS 0.003694367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009844887 RMS 0.002112873 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 20 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 --- -0.04048 -0.01478 0.00549 0.00835 0.01046 Eigenvalues --- 0.01448 0.01687 0.01783 0.01906 0.02201 Eigenvalues --- 0.02355 0.02679 0.02815 0.03261 0.03757 Eigenvalues --- 0.04527 0.05165 0.05370 0.06088 0.06536 Eigenvalues --- 0.06655 0.07377 0.07859 0.08796 0.09432 Eigenvalues --- 0.09851 0.10291 0.11216 0.11743 0.11870 Eigenvalues --- 0.12947 0.13587 0.16213 0.16497 0.18232 Eigenvalues --- 0.19485 0.22903 0.25094 0.25801 0.30600 Eigenvalues --- 0.30806 0.32020 0.33247 0.34277 0.35209 Eigenvalues --- 0.35241 0.36099 0.36866 0.37583 0.38108 Eigenvalues --- 0.38547 0.41893 0.46746 0.48099 0.50591 Eigenvalues --- 0.56177 0.66419 0.71936 0.77935 0.88414 Eigenvalues --- 1.18819 1.20221 1.74247 Eigenvectors required to have negative eigenvalues: D62 D60 D69 D70 D5 1 -0.32131 -0.29437 0.28815 0.28045 -0.22155 D6 D63 R12 D64 D7 1 -0.18739 0.18485 0.17963 -0.17841 -0.15999 RFO step: Lambda0=7.517522066D-04 Lambda=-1.84758562D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.05670313 RMS(Int)= 0.00280942 Iteration 2 RMS(Cart)= 0.00331125 RMS(Int)= 0.00134774 Iteration 3 RMS(Cart)= 0.00000926 RMS(Int)= 0.00134772 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83547 -0.00469 0.00000 -0.02442 -0.02359 2.81188 R2 2.65981 0.00360 0.00000 -0.00938 -0.00920 2.65061 R3 2.08706 -0.00099 0.00000 -0.00779 -0.00779 2.07928 R4 2.88517 -0.00453 0.00000 -0.01793 -0.01740 2.86776 R5 2.12635 -0.00225 0.00000 -0.01307 -0.01307 2.11329 R6 2.12917 0.00021 0.00000 0.00327 0.00327 2.13244 R7 2.80661 0.00147 0.00000 -0.01169 -0.01207 2.79454 R8 2.11716 0.00134 0.00000 0.01260 0.01260 2.12976 R9 2.12718 0.00058 0.00000 0.00284 0.00284 2.13002 R10 2.63800 -0.00243 0.00000 0.00280 0.00213 2.64013 R11 2.08219 0.00121 0.00000 0.00222 0.00202 2.08420 R12 4.24396 -0.00984 0.00000 -0.17530 -0.17577 4.06819 R13 4.46751 -0.00104 0.00000 -0.03209 -0.03192 4.43559 R14 2.62286 0.00191 0.00000 0.01538 0.01483 2.63769 R15 2.07873 0.00019 0.00000 -0.00331 -0.00331 2.07542 R16 2.07613 0.00002 0.00000 0.00039 0.00039 2.07652 R17 4.46570 0.00316 0.00000 -0.01425 -0.01395 4.45175 R18 2.79640 -0.00001 0.00000 0.02054 0.02105 2.81745 R19 2.66986 0.00011 0.00000 -0.00791 -0.00847 2.66139 R20 2.30829 0.00028 0.00000 -0.00142 -0.00142 2.30686 R21 2.67964 0.00121 0.00000 -0.00700 -0.00611 2.67352 R22 2.05721 0.00080 0.00000 0.00547 0.00558 2.06279 R23 2.82931 -0.00200 0.00000 -0.02608 -0.02607 2.80324 R24 2.07219 -0.00008 0.00000 -0.00813 -0.00813 2.06406 R25 2.65553 0.00077 0.00000 0.01015 0.00928 2.66481 R26 2.30597 -0.00043 0.00000 0.00062 0.00062 2.30660 A1 2.02508 0.00267 0.00000 0.05969 0.05754 2.08261 A2 2.00949 -0.00148 0.00000 0.01454 0.01191 2.02140 A3 2.09576 -0.00077 0.00000 -0.00169 -0.00649 2.08927 A4 2.00092 -0.00546 0.00000 -0.06834 -0.06820 1.93272 A5 1.96292 -0.00220 0.00000 -0.04669 -0.04550 1.91743 A6 1.84904 0.00279 0.00000 -0.00043 0.00133 1.85037 A7 1.89371 0.00409 0.00000 0.06484 0.06087 1.95458 A8 1.89139 0.00164 0.00000 0.05579 0.05587 1.94727 A9 1.85896 -0.00048 0.00000 0.00140 -0.00171 1.85725 A10 1.93448 0.00574 0.00000 0.06029 0.05985 1.99433 A11 1.94027 -0.00381 0.00000 -0.03790 -0.03862 1.90165 A12 1.94072 -0.00189 0.00000 -0.06075 -0.06074 1.87998 A13 1.95224 -0.00231 0.00000 -0.02960 -0.02833 1.92391 A14 1.87250 0.00019 0.00000 0.02558 0.02688 1.89938 A15 1.81962 0.00186 0.00000 0.04085 0.03972 1.85934 A16 2.13364 -0.00076 0.00000 -0.01567 -0.01779 2.11585 A17 2.04220 -0.00111 0.00000 -0.01718 -0.01828 2.02392 A18 1.65297 -0.00008 0.00000 0.05501 0.05537 1.70835 A19 2.11121 0.00022 0.00000 0.05924 0.05812 2.16933 A20 2.08101 0.00195 0.00000 0.01107 0.00962 2.09063 A21 1.62607 -0.00293 0.00000 0.01075 0.01131 1.63738 A22 1.47342 -0.00146 0.00000 0.02455 0.02606 1.49948 A23 1.64770 0.00285 0.00000 0.02341 0.02355 1.67125 A24 2.07407 -0.00432 0.00000 -0.04563 -0.04520 2.02887 A25 2.10396 0.00099 0.00000 0.01299 0.01248 2.11644 A26 2.09584 0.00312 0.00000 0.02850 0.02827 2.12411 A27 2.04196 0.00113 0.00000 0.00646 0.00793 2.04989 A28 2.10839 0.00017 0.00000 0.00845 0.00770 2.11609 A29 2.12113 -0.00138 0.00000 -0.01569 -0.01614 2.10499 A30 1.91113 -0.00235 0.00000 -0.00372 -0.00280 1.90833 A31 2.35636 0.00081 0.00000 -0.00734 -0.00782 2.34854 A32 2.01548 0.00156 0.00000 0.01089 0.01042 2.02591 A33 1.78716 -0.00006 0.00000 0.01242 0.01299 1.80015 A34 1.84143 -0.00380 0.00000 0.05715 0.05711 1.89855 A35 1.86663 0.00201 0.00000 -0.00909 -0.01080 1.85583 A36 2.12371 -0.00266 0.00000 -0.03417 -0.03772 2.08600 A37 2.23261 0.00038 0.00000 -0.00852 -0.01479 2.21783 A38 1.85909 -0.00123 0.00000 0.01559 0.01571 1.87480 A39 2.18036 0.00007 0.00000 0.01204 0.00893 2.18930 A40 2.07890 0.00081 0.00000 0.03216 0.02953 2.10843 A41 1.90418 0.00041 0.00000 -0.00263 -0.00245 1.90173 A42 2.34428 -0.00015 0.00000 0.01145 0.01135 2.35564 A43 2.03455 -0.00026 0.00000 -0.00885 -0.00894 2.02561 A44 1.88082 0.00123 0.00000 0.00218 0.00166 1.88247 A45 1.54521 -0.00335 0.00000 -0.05533 -0.05501 1.49021 D1 -0.78623 -0.00030 0.00000 0.05115 0.05013 -0.73610 D2 -2.96053 0.00040 0.00000 0.05750 0.05629 -2.90423 D3 1.29853 0.00046 0.00000 0.08031 0.08031 1.37884 D4 2.91918 -0.00073 0.00000 -0.06808 -0.07004 2.84914 D5 0.74489 -0.00002 0.00000 -0.06173 -0.06388 0.68101 D6 -1.27924 0.00003 0.00000 -0.03892 -0.03987 -1.31911 D7 0.68556 0.00172 0.00000 0.00592 0.00343 0.68898 D8 -2.61738 0.00100 0.00000 -0.00091 -0.00158 -2.61896 D9 -3.04934 0.00201 0.00000 0.13834 0.13572 -2.91362 D10 -0.06909 0.00129 0.00000 0.13151 0.13071 0.06162 D11 0.23688 0.00008 0.00000 -0.09016 -0.08921 0.14767 D12 -1.94595 0.00165 0.00000 -0.06836 -0.06668 -2.01262 D13 2.31816 0.00286 0.00000 -0.05809 -0.05799 2.26018 D14 2.44728 -0.00364 0.00000 -0.15116 -0.15285 2.29443 D15 0.26446 -0.00207 0.00000 -0.12936 -0.13032 0.13414 D16 -1.75461 -0.00086 0.00000 -0.11909 -0.12163 -1.87625 D17 -1.82406 -0.00120 0.00000 -0.08607 -0.08491 -1.90897 D18 2.27630 0.00037 0.00000 -0.06427 -0.06237 2.21393 D19 0.25722 0.00158 0.00000 -0.05400 -0.05368 0.20354 D20 0.41282 0.00130 0.00000 0.08852 0.09025 0.50308 D21 -2.97542 0.00194 0.00000 -0.01012 -0.00731 -2.98272 D22 -1.27575 0.00496 0.00000 0.04268 0.04482 -1.23093 D23 -1.40496 0.00378 0.00000 0.01846 0.01927 -1.38569 D24 2.58888 -0.00108 0.00000 0.06235 0.06248 2.65136 D25 -0.79936 -0.00044 0.00000 -0.03630 -0.03507 -0.83444 D26 0.90030 0.00258 0.00000 0.01651 0.01705 0.91736 D27 0.77110 0.00139 0.00000 -0.00772 -0.00850 0.76259 D28 -1.70904 0.00006 0.00000 0.11058 0.11038 -1.59866 D29 1.18591 0.00070 0.00000 0.01194 0.01282 1.19873 D30 2.88557 0.00372 0.00000 0.06474 0.06495 2.95052 D31 2.75637 0.00253 0.00000 0.04052 0.03939 2.79576 D32 -0.55897 -0.00024 0.00000 -0.04649 -0.04452 -0.60349 D33 2.72875 0.00110 0.00000 -0.01651 -0.01597 2.71278 D34 2.83455 -0.00046 0.00000 0.05821 0.06067 2.89522 D35 -0.16092 0.00087 0.00000 0.08819 0.08921 -0.07170 D36 1.14432 -0.00232 0.00000 0.02374 0.02550 1.16983 D37 -1.85114 -0.00099 0.00000 0.05372 0.05405 -1.79709 D38 1.59370 -0.00120 0.00000 0.03804 0.03887 1.63257 D39 -1.40177 0.00014 0.00000 0.06802 0.06742 -1.33434 D40 -0.78726 -0.00007 0.00000 0.00900 0.00812 -0.77913 D41 1.16336 0.00079 0.00000 0.02371 0.02282 1.18618 D42 -2.92941 0.00110 0.00000 0.01687 0.01639 -2.91302 D43 -0.97880 0.00196 0.00000 0.03158 0.03109 -0.94771 D44 1.26534 -0.00083 0.00000 0.00189 0.00222 1.26757 D45 -3.06723 0.00003 0.00000 0.01660 0.01692 -3.05031 D46 -0.02554 0.00160 0.00000 0.02628 0.02682 0.00128 D47 -3.00452 0.00217 0.00000 0.03075 0.02945 -2.97508 D48 2.97062 0.00009 0.00000 -0.00485 -0.00326 2.96736 D49 -0.00836 0.00066 0.00000 -0.00037 -0.00063 -0.00899 D50 0.80718 -0.00339 0.00000 -0.05321 -0.05426 0.75293 D51 1.94742 -0.00383 0.00000 0.02612 0.02627 1.97369 D52 0.01569 -0.00032 0.00000 -0.03877 -0.03840 -0.02271 D53 -2.78674 0.00017 0.00000 0.10182 0.10075 -2.68599 D54 -1.21791 -0.00241 0.00000 0.01656 0.01685 -1.20107 D55 3.13354 0.00110 0.00000 -0.04834 -0.04783 3.08571 D56 0.33111 0.00159 0.00000 0.09226 0.09133 0.42243 D57 0.03129 -0.00028 0.00000 0.01715 0.01697 0.04826 D58 -3.09171 -0.00139 0.00000 0.02487 0.02468 -3.06703 D59 -1.94689 0.00158 0.00000 0.00822 0.00794 -1.93895 D60 1.79349 0.00192 0.00000 -0.09994 -0.10019 1.69330 D61 -0.05305 0.00073 0.00000 0.04219 0.04230 -0.01075 D62 -2.59585 0.00107 0.00000 -0.06598 -0.06583 -2.66167 D63 2.72147 -0.00055 0.00000 -0.11660 -0.11653 2.60494 D64 0.17867 -0.00021 0.00000 -0.22477 -0.22466 -0.04599 D65 -1.38957 -0.00281 0.00000 -0.06060 -0.05911 -1.44867 D66 2.16727 -0.00234 0.00000 0.11339 0.11234 2.27961 D67 0.07439 -0.00100 0.00000 -0.03326 -0.03361 0.04078 D68 -3.04583 -0.00056 0.00000 -0.03102 -0.03148 -3.07732 D69 2.65861 -0.00156 0.00000 0.05962 0.06038 2.71899 D70 -0.46161 -0.00112 0.00000 0.06186 0.06251 -0.39911 D71 -0.06456 0.00068 0.00000 0.00963 0.00975 -0.05481 D72 3.05994 0.00032 0.00000 0.00810 0.00834 3.06827 Item Value Threshold Converged? Maximum Force 0.009845 0.000450 NO RMS Force 0.002113 0.000300 NO Maximum Displacement 0.199373 0.001800 NO RMS Displacement 0.056429 0.001200 NO Predicted change in Energy=-8.613418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371421 -0.954653 1.945277 2 6 0 0.754394 -0.463042 2.784891 3 6 0 0.678943 1.042881 2.956587 4 6 0 -0.566003 1.651794 2.440643 5 6 0 -1.764121 0.933923 2.408277 6 6 0 -1.657741 -0.433125 2.147252 7 1 0 1.576428 1.513063 2.463005 8 1 0 1.728681 -0.785536 2.340634 9 1 0 0.662168 -0.998488 3.773916 10 1 0 -0.252323 -1.965981 1.528499 11 1 0 -0.586675 2.754014 2.407471 12 1 0 -2.735726 1.445868 2.417368 13 1 0 -2.554753 -1.036679 1.950891 14 1 0 0.764318 1.267218 4.057891 15 6 0 1.244414 1.799915 0.200724 16 6 0 -0.179268 1.379805 0.340413 17 6 0 -0.216596 -0.003453 0.045847 18 6 0 1.166651 -0.424323 -0.285809 19 8 0 2.029682 0.681134 -0.138564 20 1 0 -0.974069 2.109507 0.174946 21 1 0 -1.077012 -0.542106 -0.357337 22 8 0 1.685798 -1.463815 -0.659714 23 8 0 1.835628 2.864540 0.285842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487983 0.000000 3 C 2.473086 1.517556 0.000000 4 C 2.660229 2.516840 1.478804 0.000000 5 C 2.391799 2.904525 2.506208 1.397095 0.000000 6 C 1.402642 2.495171 2.879880 2.371679 1.395805 7 H 3.186186 2.164334 1.127019 2.147034 3.390820 8 H 2.143673 1.118303 2.196464 3.349052 3.893684 9 H 2.100988 1.128441 2.198976 3.210921 3.389109 10 H 1.100306 2.202460 3.458315 3.744156 3.386589 11 H 3.743550 3.505761 2.198020 1.102912 2.167742 12 H 3.402251 3.994990 3.480391 2.179598 1.098265 13 H 2.184880 3.460502 3.974014 3.379774 2.171998 14 H 3.269518 2.148121 1.127159 2.129117 3.037320 15 C 3.638961 3.469728 2.913355 2.883884 3.830733 16 C 2.839402 3.200513 2.773879 2.152791 2.643223 17 C 2.129925 2.942177 3.220126 2.932060 2.975664 18 C 2.761278 3.098493 3.592169 3.840039 4.206229 19 O 3.575400 3.388523 3.396368 3.785772 4.576379 20 H 3.589754 4.051840 3.407002 2.347212 2.644607 21 H 2.443376 3.637843 4.071567 3.592078 3.209268 22 O 3.358180 3.705991 4.513858 4.938607 5.202274 23 O 4.712857 4.299664 3.433545 3.446991 4.603281 6 7 8 9 10 6 C 0.000000 7 H 3.787769 0.000000 8 H 3.410197 2.306883 0.000000 9 H 2.889230 2.976953 1.799194 0.000000 10 H 2.169724 4.039973 2.444871 2.610409 0.000000 11 H 3.372350 2.494405 4.230100 4.184262 4.812768 12 H 2.183032 4.312919 4.991591 4.400089 4.312551 13 H 1.098847 4.881608 4.308454 3.697764 2.518571 14 H 3.522510 1.806551 2.844778 2.285716 4.229061 15 C 4.147041 2.304437 3.390912 4.575781 4.264409 16 C 2.955886 2.757829 3.511389 4.260661 3.551221 17 C 2.584070 3.370075 3.108344 3.957375 2.459888 18 C 3.727876 3.387826 2.710084 4.131046 2.771626 19 O 4.479243 2.768701 2.896229 4.471994 3.872191 20 H 3.289738 3.477929 4.514015 5.028866 4.354610 21 H 2.573342 4.383924 3.900028 4.505584 2.502780 22 O 4.485603 4.315685 3.076360 4.573995 2.965933 23 O 5.151996 2.575599 4.190066 5.335415 5.407186 11 12 13 14 15 11 H 0.000000 12 H 2.515901 0.000000 13 H 4.295479 2.532468 0.000000 14 H 2.599929 3.869565 4.556711 0.000000 15 C 3.022073 4.569505 5.054011 3.923264 0.000000 16 C 2.515384 3.294477 3.751794 3.837013 1.490931 17 C 3.649363 3.751087 3.188059 4.321260 2.326086 18 C 4.519927 5.102287 4.384821 4.678773 2.278157 19 O 4.198149 5.461384 5.322945 4.422090 1.408345 20 H 2.355766 2.927850 3.943479 4.336900 2.240130 21 H 4.330012 3.795044 2.785002 5.114527 3.344476 22 O 5.688746 6.122463 4.997997 5.528423 3.403984 23 O 3.221968 5.239590 6.104698 4.234087 1.220739 16 17 18 19 20 16 C 0.000000 17 C 1.414767 0.000000 18 C 2.336350 1.483409 0.000000 19 O 2.365802 2.355511 1.410156 0.000000 20 H 1.091583 2.248340 3.348922 3.340818 0.000000 21 H 2.233057 1.092255 2.247891 3.346001 2.706469 22 O 3.544700 2.499915 1.220598 2.233978 4.532127 23 O 2.503442 3.534771 3.404546 2.232720 2.911489 21 22 23 21 H 0.000000 22 O 2.928156 0.000000 23 O 4.527956 4.432965 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 1.201260 1.356478 0.266802 2 6 0 1.002336 0.631322 1.550808 3 6 0 1.075866 -0.869349 1.337374 4 6 0 1.515911 -1.269847 -0.016445 5 6 0 2.364128 -0.456916 -0.772450 6 6 0 2.195251 0.920397 -0.621579 7 1 0 0.070315 -1.321958 1.570153 8 1 0 0.033719 0.941137 2.015995 9 1 0 1.817922 0.992506 2.241998 10 1 0 0.886703 2.410827 0.258206 11 1 0 1.431044 -2.343569 -0.253795 12 1 0 3.003056 -0.877123 -1.560728 13 1 0 2.710222 1.623803 -1.290526 14 1 0 1.799016 -1.288315 2.093686 15 6 0 -1.358515 -1.181319 -0.232372 16 6 0 -0.251155 -0.671008 -1.090400 17 6 0 -0.344516 0.740403 -1.062714 18 6 0 -1.505778 1.091957 -0.209260 19 8 0 -2.067138 -0.092347 0.311162 20 1 0 0.125199 -1.289684 -1.907194 21 1 0 -0.008781 1.412966 -1.855154 22 8 0 -2.062105 2.132060 0.104657 23 8 0 -1.775399 -2.291375 0.057777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241292 0.8706803 0.6730426 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 470.3321135278 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.006092 -0.006089 -0.013192 Ang= -1.81 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) = -0.466443922290E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 -0.006511958 -0.010088397 -0.008318886 2 6 -0.007680945 -0.002504963 -0.006390269 3 6 0.012837383 -0.002114648 0.009702950 4 6 0.000307441 0.009266337 -0.008915024 5 6 0.001268814 -0.009414651 0.000132294 6 6 -0.004542428 0.005465629 0.003237831 7 1 -0.000644693 0.001282552 0.002882407 8 1 0.003149913 0.002431618 -0.001273129 9 1 0.001358392 0.003712928 0.000205706 10 1 -0.000236496 -0.003901444 0.001411647 11 1 0.000088888 0.000732458 0.002890383 12 1 0.000111909 -0.000704321 0.000470132 13 1 0.000504024 -0.000461571 -0.000593297 14 1 -0.000851715 0.002412365 -0.000637833 15 6 -0.002314377 0.001555455 -0.002859714 16 6 0.002632110 0.005047692 0.002275555 17 6 -0.002056607 -0.001650994 0.010385490 18 6 0.003348539 0.000767808 -0.001138231 19 8 -0.000013809 -0.000725473 -0.000537518 20 1 -0.001230897 -0.000659802 -0.004266596 21 1 0.000055776 -0.000432094 -0.001289781 22 8 -0.000216955 -0.000284580 0.001460776 23 8 0.000637691 0.000268095 0.001165107 ------------------------------------------------------------------- Cartesian Forces: Max 0.012837383 RMS 0.004146133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010928916 RMS 0.002975599 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 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 --- -0.03434 0.00041 0.00623 0.00813 0.01149 Eigenvalues --- 0.01468 0.01687 0.01765 0.01879 0.01928 Eigenvalues --- 0.02235 0.02665 0.02786 0.03189 0.03584 Eigenvalues --- 0.04528 0.05213 0.05299 0.05843 0.06610 Eigenvalues --- 0.06939 0.07673 0.08129 0.09163 0.09686 Eigenvalues --- 0.10272 0.10421 0.11153 0.11671 0.11919 Eigenvalues --- 0.12957 0.13088 0.16120 0.17746 0.18165 Eigenvalues --- 0.20248 0.22940 0.25285 0.25790 0.30553 Eigenvalues --- 0.30813 0.32210 0.33164 0.34274 0.35183 Eigenvalues --- 0.35213 0.36207 0.36903 0.37555 0.38100 Eigenvalues --- 0.38668 0.41907 0.46745 0.47947 0.50543 Eigenvalues --- 0.56188 0.66104 0.71735 0.77862 0.88414 Eigenvalues --- 1.18818 1.20211 1.74060 Eigenvectors required to have negative eigenvalues: D62 D69 D60 D70 D63 1 -0.31949 0.28492 -0.28280 0.27762 0.21781 R12 D5 D7 D6 D25 1 0.20182 -0.19943 -0.19157 -0.17382 0.15035 RFO step: Lambda0=4.821840849D-04 Lambda=-5.44793131D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04335950 RMS(Int)= 0.00132317 Iteration 2 RMS(Cart)= 0.00172246 RMS(Int)= 0.00059346 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00059346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81188 0.00826 0.00000 0.00426 0.00379 2.81567 R2 2.65061 0.00014 0.00000 -0.01151 -0.01094 2.63967 R3 2.07928 0.00303 0.00000 -0.00049 -0.00049 2.07878 R4 2.86776 0.00793 0.00000 0.02168 0.02095 2.88872 R5 2.11329 0.00255 0.00000 0.00938 0.00938 2.12267 R6 2.13244 -0.00169 0.00000 -0.01668 -0.01668 2.11576 R7 2.79454 0.00614 0.00000 0.01977 0.01963 2.81416 R8 2.12976 -0.00124 0.00000 -0.00713 -0.00713 2.12262 R9 2.13002 -0.00021 0.00000 0.00515 0.00515 2.13517 R10 2.64013 0.00811 0.00000 0.01048 0.01062 2.65074 R11 2.08420 0.00204 0.00000 0.00247 0.00237 2.08657 R12 4.06819 -0.00903 0.00000 -0.08913 -0.08926 3.97892 R13 4.43559 0.00029 0.00000 -0.01938 -0.01940 4.41618 R14 2.63769 -0.00193 0.00000 -0.00733 -0.00658 2.63111 R15 2.07542 -0.00042 0.00000 0.00173 0.00173 2.07715 R16 2.07652 -0.00005 0.00000 0.00030 0.00030 2.07682 R17 4.45175 0.00209 0.00000 -0.03623 -0.03603 4.41572 R18 2.81745 -0.00074 0.00000 0.00396 0.00398 2.82143 R19 2.66139 0.00047 0.00000 -0.00152 -0.00166 2.65973 R20 2.30686 0.00062 0.00000 -0.00061 -0.00061 2.30625 R21 2.67352 0.00005 0.00000 -0.00628 -0.00613 2.66740 R22 2.06279 0.00169 0.00000 0.00661 0.00658 2.06938 R23 2.80324 0.00265 0.00000 0.00376 0.00382 2.80706 R24 2.06406 0.00065 0.00000 -0.00290 -0.00290 2.06116 R25 2.66481 -0.00056 0.00000 0.00130 0.00119 2.66600 R26 2.30660 -0.00030 0.00000 -0.00046 -0.00046 2.30614 A1 2.08261 -0.00687 0.00000 -0.01986 -0.02192 2.06069 A2 2.02140 0.00336 0.00000 0.02529 0.02421 2.04561 A3 2.08927 0.00311 0.00000 0.03097 0.03049 2.11977 A4 1.93272 0.01093 0.00000 0.06951 0.06926 2.00198 A5 1.91743 -0.00097 0.00000 -0.00095 0.00042 1.91785 A6 1.85037 -0.00247 0.00000 -0.00356 -0.00240 1.84797 A7 1.95458 -0.00452 0.00000 -0.04133 -0.04158 1.91299 A8 1.94727 -0.00591 0.00000 -0.05815 -0.05879 1.88848 A9 1.85725 0.00268 0.00000 0.03486 0.03325 1.89050 A10 1.99433 -0.00813 0.00000 -0.04730 -0.04786 1.94647 A11 1.90165 0.00392 0.00000 0.03641 0.03755 1.93920 A12 1.87998 0.00359 0.00000 0.04036 0.03851 1.91849 A13 1.92391 0.00131 0.00000 0.03137 0.03177 1.95568 A14 1.89938 0.00172 0.00000 -0.02903 -0.02781 1.87157 A15 1.85934 -0.00203 0.00000 -0.03155 -0.03210 1.82725 A16 2.11585 -0.00337 0.00000 -0.01750 -0.01855 2.09731 A17 2.02392 0.00298 0.00000 -0.00417 -0.00453 2.01939 A18 1.70835 -0.00353 0.00000 0.03083 0.03167 1.74002 A19 2.16933 -0.00233 0.00000 0.03582 0.03643 2.20575 A20 2.09063 0.00031 0.00000 0.00410 0.00406 2.09470 A21 1.63738 0.00322 0.00000 0.02784 0.02737 1.66476 A22 1.49948 0.00234 0.00000 0.02486 0.02437 1.52385 A23 1.67125 0.00044 0.00000 -0.00834 -0.00841 1.66284 A24 2.02887 0.00845 0.00000 0.03625 0.03565 2.06452 A25 2.11644 -0.00303 0.00000 -0.02334 -0.02310 2.09334 A26 2.12411 -0.00529 0.00000 -0.01646 -0.01641 2.10770 A27 2.04989 -0.00047 0.00000 -0.00121 -0.00131 2.04858 A28 2.11609 -0.00111 0.00000 -0.00175 -0.00169 2.11440 A29 2.10499 0.00141 0.00000 0.00336 0.00329 2.10828 A30 1.90833 -0.00013 0.00000 -0.00069 -0.00063 1.90770 A31 2.34854 0.00026 0.00000 0.00023 0.00016 2.34870 A32 2.02591 -0.00009 0.00000 0.00010 0.00004 2.02594 A33 1.80015 0.00124 0.00000 0.00201 0.00210 1.80225 A34 1.89855 -0.00726 0.00000 0.00347 0.00346 1.90200 A35 1.85583 0.00127 0.00000 0.00106 0.00104 1.85687 A36 2.08600 -0.00070 0.00000 -0.00953 -0.00990 2.07610 A37 2.21783 0.00034 0.00000 -0.01193 -0.01240 2.20543 A38 1.87480 -0.00152 0.00000 0.00066 0.00048 1.87528 A39 2.18930 0.00120 0.00000 0.01418 0.01338 2.20268 A40 2.10843 0.00006 0.00000 0.01338 0.01253 2.12096 A41 1.90173 0.00037 0.00000 -0.00122 -0.00107 1.90066 A42 2.35564 -0.00058 0.00000 0.00134 0.00127 2.35691 A43 2.02561 0.00023 0.00000 -0.00011 -0.00018 2.02543 A44 1.88247 0.00005 0.00000 0.00060 0.00052 1.88300 A45 1.49021 -0.00455 0.00000 -0.03293 -0.03287 1.45734 D1 -0.73610 0.00201 0.00000 0.07461 0.07548 -0.66061 D2 -2.90423 0.00087 0.00000 0.07970 0.07942 -2.82481 D3 1.37884 -0.00049 0.00000 0.04135 0.04156 1.42039 D4 2.84914 0.00205 0.00000 -0.01821 -0.01716 2.83198 D5 0.68101 0.00091 0.00000 -0.01312 -0.01323 0.66778 D6 -1.31911 -0.00045 0.00000 -0.05147 -0.05109 -1.37020 D7 0.68898 -0.00146 0.00000 -0.04244 -0.04136 0.64762 D8 -2.61896 -0.00243 0.00000 -0.03940 -0.03909 -2.65805 D9 -2.91362 -0.00158 0.00000 0.05187 0.05302 -2.86060 D10 0.06162 -0.00255 0.00000 0.05491 0.05529 0.11691 D11 0.14767 -0.00249 0.00000 -0.08272 -0.08356 0.06410 D12 -2.01262 -0.00142 0.00000 -0.11810 -0.11880 -2.13142 D13 2.26018 -0.00296 0.00000 -0.12111 -0.12271 2.13747 D14 2.29443 0.00098 0.00000 -0.06288 -0.06355 2.23088 D15 0.13414 0.00204 0.00000 -0.09826 -0.09879 0.03535 D16 -1.87625 0.00051 0.00000 -0.10128 -0.10269 -1.97894 D17 -1.90897 -0.00271 0.00000 -0.08621 -0.08514 -1.99411 D18 2.21393 -0.00164 0.00000 -0.12159 -0.12038 2.09355 D19 0.20354 -0.00318 0.00000 -0.12460 -0.12428 0.07926 D20 0.50308 -0.00025 0.00000 0.05904 0.05779 0.56087 D21 -2.98272 -0.00038 0.00000 0.00475 0.00422 -2.97850 D22 -1.23093 -0.00104 0.00000 0.01037 0.01004 -1.22089 D23 -1.38569 0.00138 0.00000 0.00724 0.00664 -1.37905 D24 2.65136 -0.00002 0.00000 0.09681 0.09590 2.74726 D25 -0.83444 -0.00015 0.00000 0.04252 0.04234 -0.79210 D26 0.91736 -0.00080 0.00000 0.04813 0.04815 0.96551 D27 0.76259 0.00161 0.00000 0.04501 0.04475 0.80735 D28 -1.59866 -0.00072 0.00000 0.05958 0.05839 -1.54027 D29 1.19873 -0.00085 0.00000 0.00529 0.00482 1.20355 D30 2.95052 -0.00151 0.00000 0.01090 0.01063 2.96116 D31 2.79576 0.00090 0.00000 0.00778 0.00724 2.80300 D32 -0.60349 0.00019 0.00000 -0.02379 -0.02452 -0.62802 D33 2.71278 -0.00019 0.00000 -0.00011 -0.00013 2.71265 D34 2.89522 -0.00014 0.00000 0.03435 0.03327 2.92848 D35 -0.07170 -0.00052 0.00000 0.05803 0.05767 -0.01404 D36 1.16983 -0.00260 0.00000 0.02699 0.02608 1.19591 D37 -1.79709 -0.00298 0.00000 0.05067 0.05048 -1.74661 D38 1.63257 -0.00230 0.00000 0.03134 0.03037 1.66294 D39 -1.33434 -0.00268 0.00000 0.05502 0.05477 -1.27958 D40 -0.77913 -0.00398 0.00000 -0.00676 -0.00659 -0.78572 D41 1.18618 -0.00483 0.00000 -0.00326 -0.00306 1.18312 D42 -2.91302 -0.00061 0.00000 0.00029 0.00007 -2.91295 D43 -0.94771 -0.00146 0.00000 0.00379 0.00360 -0.94411 D44 1.26757 -0.00148 0.00000 -0.00708 -0.00717 1.26040 D45 -3.05031 -0.00233 0.00000 -0.00358 -0.00364 -3.05394 D46 0.00128 -0.00361 0.00000 -0.00483 -0.00484 -0.00357 D47 -2.97508 -0.00239 0.00000 -0.00733 -0.00661 -2.98168 D48 2.96736 -0.00297 0.00000 -0.02933 -0.03011 2.93725 D49 -0.00899 -0.00176 0.00000 -0.03183 -0.03188 -0.04087 D50 0.75293 -0.00019 0.00000 -0.00533 -0.00543 0.74750 D51 1.97369 -0.00560 0.00000 0.01760 0.01760 1.99129 D52 -0.02271 0.00145 0.00000 0.01247 0.01244 -0.01027 D53 -2.68599 -0.00031 0.00000 0.05180 0.05179 -2.63420 D54 -1.20107 -0.00410 0.00000 0.00327 0.00328 -1.19779 D55 3.08571 0.00295 0.00000 -0.00187 -0.00188 3.08383 D56 0.42243 0.00119 0.00000 0.03746 0.03747 0.45990 D57 0.04826 -0.00122 0.00000 -0.01135 -0.01134 0.03692 D58 -3.06703 -0.00242 0.00000 0.00001 0.00001 -3.06701 D59 -1.93895 0.00011 0.00000 -0.01280 -0.01285 -1.95181 D60 1.69330 0.00074 0.00000 -0.07390 -0.07410 1.61920 D61 -0.01075 -0.00106 0.00000 -0.00847 -0.00842 -0.01917 D62 -2.66167 -0.00043 0.00000 -0.06958 -0.06967 -2.73134 D63 2.60494 0.00054 0.00000 -0.05041 -0.05022 2.55472 D64 -0.04599 0.00116 0.00000 -0.11151 -0.11147 -0.15746 D65 -1.44867 -0.00277 0.00000 -0.01266 -0.01232 -1.46099 D66 2.27961 -0.00511 0.00000 0.03157 0.03146 2.31107 D67 0.04078 0.00037 0.00000 0.00185 0.00181 0.04259 D68 -3.07732 -0.00058 0.00000 0.00095 0.00091 -3.07640 D69 2.71899 0.00019 0.00000 0.06006 0.06010 2.77909 D70 -0.39911 -0.00076 0.00000 0.05915 0.05920 -0.33991 D71 -0.05481 0.00053 0.00000 0.00601 0.00604 -0.04877 D72 3.06827 0.00127 0.00000 0.00675 0.00677 3.07505 Item Value Threshold Converged? Maximum Force 0.010929 0.000450 NO RMS Force 0.002976 0.000300 NO Maximum Displacement 0.160295 0.001800 NO RMS Displacement 0.042724 0.001200 NO Predicted change in Energy=-3.092197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424968 -1.022263 1.982726 2 6 0 0.723660 -0.476018 2.758834 3 6 0 0.695269 1.038909 2.961175 4 6 0 -0.545509 1.641896 2.400313 5 6 0 -1.745766 0.915966 2.403539 6 6 0 -1.686061 -0.458685 2.190625 7 1 0 1.622188 1.519733 2.547280 8 1 0 1.690563 -0.772985 2.270330 9 1 0 0.673332 -0.964258 3.765125 10 1 0 -0.309663 -2.029328 1.555382 11 1 0 -0.567375 2.745229 2.363383 12 1 0 -2.708021 1.446844 2.382638 13 1 0 -2.602980 -1.044414 2.035715 14 1 0 0.715513 1.280358 4.064771 15 6 0 1.255432 1.821168 0.202753 16 6 0 -0.165965 1.386940 0.345002 17 6 0 -0.193838 0.008917 0.040571 18 6 0 1.190729 -0.397319 -0.312217 19 8 0 2.045187 0.715482 -0.164275 20 1 0 -0.963627 2.111292 0.149502 21 1 0 -1.059767 -0.557135 -0.304994 22 8 0 1.715584 -1.427970 -0.701513 23 8 0 1.837481 2.890103 0.292282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489991 0.000000 3 C 2.541795 1.528644 0.000000 4 C 2.699380 2.494973 1.489191 0.000000 5 C 2.382923 2.856908 2.506936 1.402713 0.000000 6 C 1.396853 2.475867 2.916722 2.399431 1.392322 7 H 3.312296 2.198893 1.123244 2.176105 3.424662 8 H 2.149494 1.123266 2.179642 3.293716 3.831274 9 H 2.094415 1.119613 2.158587 3.184388 3.352789 10 H 1.100044 2.220095 3.521394 3.774575 3.384748 11 H 3.789350 3.492791 2.205256 1.104167 2.176332 12 H 3.386554 3.951627 3.476133 2.171363 1.099183 13 H 2.178769 3.451450 4.009383 3.403290 2.170990 14 H 3.307215 2.188697 1.129881 2.119270 2.991716 15 C 3.751952 3.477556 2.921404 2.846893 3.830149 16 C 2.924633 3.176261 2.776186 2.105554 2.637264 17 C 2.211045 2.909625 3.222006 2.891138 2.968980 18 C 2.875377 3.107362 3.608784 3.811921 4.209875 19 O 3.705541 3.422086 3.419842 3.761258 4.583142 20 H 3.670154 4.043480 3.436197 2.336944 2.668563 21 H 2.419293 3.546017 4.036753 3.524045 3.158603 22 O 3.457123 3.723457 4.532309 4.915074 5.207334 23 O 4.825234 4.319173 3.443045 3.417668 4.603725 6 7 8 9 10 6 C 0.000000 7 H 3.871155 0.000000 8 H 3.392156 2.310396 0.000000 9 H 2.881213 2.924668 1.818174 0.000000 10 H 2.182870 4.160737 2.467884 2.642653 0.000000 11 H 3.397994 2.515918 4.181480 4.155061 4.849296 12 H 2.170786 4.333950 4.928265 4.377012 4.303515 13 H 1.099007 4.968761 4.308506 3.705604 2.541668 14 H 3.507741 1.783855 2.896025 2.264922 4.278088 15 C 4.219211 2.392108 3.345720 4.559379 4.370978 16 C 3.020488 2.839921 3.437857 4.234359 3.627197 17 C 2.658592 3.444431 3.022277 3.946056 2.542146 18 C 3.813647 3.469577 2.657161 4.148956 2.898716 19 O 4.565789 2.859768 2.875516 4.488173 4.004562 20 H 3.360487 3.575713 4.456646 5.021093 4.421414 21 H 2.574889 4.431899 3.774017 4.442438 2.488174 22 O 4.568935 4.387748 3.043269 4.610008 3.091413 23 O 5.218566 2.647505 4.165630 5.317141 5.514204 11 12 13 14 15 11 H 0.000000 12 H 2.503705 0.000000 13 H 4.314215 2.517490 0.000000 14 H 2.585801 3.818098 4.531448 0.000000 15 C 2.974026 4.538830 5.143797 3.936899 0.000000 16 C 2.465753 3.258465 3.835236 3.824270 1.493036 17 C 3.608655 3.724786 3.300617 4.317137 2.326143 18 C 4.486130 5.085610 4.508186 4.711523 2.278391 19 O 4.163460 5.441933 5.435315 4.468998 1.407467 20 H 2.336699 2.910549 4.025389 4.340426 2.238578 21 H 4.274143 3.735779 2.845675 5.061902 3.357720 22 O 5.658717 6.111041 5.127331 5.572491 3.403871 23 O 3.177070 5.207127 6.183662 4.252266 1.220417 16 17 18 19 20 16 C 0.000000 17 C 1.411526 0.000000 18 C 2.335837 1.485433 0.000000 19 O 2.366308 2.356784 1.410784 0.000000 20 H 1.095067 2.241523 3.338797 3.331622 0.000000 21 H 2.236249 1.090717 2.256175 3.358586 2.708563 22 O 3.543888 2.502244 1.220355 2.234201 4.519820 23 O 2.505209 3.534239 3.404534 2.231717 2.910866 21 22 23 21 H 0.000000 22 O 2.935669 0.000000 23 O 4.542492 4.432634 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 1.333643 1.370090 0.268013 2 6 0 1.042393 0.606558 1.513912 3 6 0 1.043516 -0.912949 1.347031 4 6 0 1.428507 -1.310493 -0.035514 5 6 0 2.334360 -0.528560 -0.767370 6 6 0 2.288958 0.854193 -0.610863 7 1 0 0.057121 -1.354278 1.653514 8 1 0 0.058980 0.937793 1.943924 9 1 0 1.852437 0.879574 2.236977 10 1 0 1.056302 2.434508 0.254059 11 1 0 1.297786 -2.379189 -0.280433 12 1 0 2.923461 -0.983786 -1.576030 13 1 0 2.871317 1.514342 -1.268797 14 1 0 1.796076 -1.376960 2.050578 15 6 0 -1.407100 -1.144076 -0.226393 16 6 0 -0.280910 -0.662084 -1.079936 17 6 0 -0.331469 0.748152 -1.047020 18 6 0 -1.492720 1.132598 -0.204282 19 8 0 -2.094103 -0.037083 0.306107 20 1 0 0.048747 -1.280462 -1.921427 21 1 0 0.076790 1.425163 -1.798449 22 8 0 -2.021724 2.187123 0.107806 23 8 0 -1.858433 -2.242201 0.056163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249878 0.8592236 0.6622087 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 469.1332111347 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.000823 -0.000954 0.016947 Ang= -1.95 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) = -0.477162096544E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.000855235 0.005180529 -0.004031777 2 6 0.004175429 0.003051984 -0.003801345 3 6 -0.004930881 -0.005058656 0.003242852 4 6 0.001756210 0.003697524 -0.003936069 5 6 0.002555389 0.003089821 -0.000352751 6 6 -0.000447643 -0.000234931 -0.001364140 7 1 -0.001617517 -0.000842081 -0.002397039 8 1 -0.000144071 -0.000073614 0.000518707 9 1 0.002709350 -0.002809041 0.003527757 10 1 -0.000138621 -0.001483335 0.002646108 11 1 -0.000725788 -0.000236437 0.002769571 12 1 -0.000616224 -0.000489509 0.001481064 13 1 -0.000018658 0.000097794 -0.000814425 14 1 -0.000527657 -0.002686586 -0.001464417 15 6 -0.000361574 0.000837680 -0.003119462 16 6 -0.000226374 0.002290608 0.000365297 17 6 -0.000804581 -0.003535296 0.007684287 18 6 -0.001421455 0.000608853 0.001971715 19 8 -0.000247151 -0.000268173 0.000031354 20 1 -0.000500942 -0.001277768 -0.002710408 21 1 0.000485347 0.000237185 -0.003140691 22 8 -0.000081754 -0.000363994 0.001151563 23 8 0.000273929 0.000267442 0.001742249 ------------------------------------------------------------------- Cartesian Forces: Max 0.007684287 RMS 0.002353809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008191234 RMS 0.001829191 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 17 18 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 --- -0.03200 -0.00180 0.00479 0.00776 0.01157 Eigenvalues --- 0.01477 0.01664 0.01739 0.01870 0.01963 Eigenvalues --- 0.02263 0.02620 0.02781 0.03240 0.03793 Eigenvalues --- 0.04474 0.05257 0.05340 0.05866 0.06521 Eigenvalues --- 0.07064 0.07750 0.08571 0.09088 0.09906 Eigenvalues --- 0.10304 0.10726 0.11156 0.11698 0.12123 Eigenvalues --- 0.12950 0.13073 0.16088 0.18050 0.18214 Eigenvalues --- 0.20415 0.22966 0.25460 0.25841 0.30518 Eigenvalues --- 0.30816 0.32200 0.33170 0.34285 0.35188 Eigenvalues --- 0.35213 0.36209 0.36914 0.37533 0.38098 Eigenvalues --- 0.38716 0.41901 0.46728 0.48004 0.50552 Eigenvalues --- 0.56112 0.65993 0.71839 0.77891 0.88437 Eigenvalues --- 1.18818 1.20208 1.73756 Eigenvectors required to have negative eigenvalues: D62 R12 D69 D70 D63 1 -0.29197 0.26423 0.26159 0.25597 0.25593 D60 D7 D5 D53 D1 1 -0.24958 -0.20186 -0.17334 -0.16549 0.16181 RFO step: Lambda0=1.995237272D-04 Lambda=-4.12036496D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.08098399 RMS(Int)= 0.00475937 Iteration 2 RMS(Cart)= 0.00553311 RMS(Int)= 0.00084271 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00084265 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81567 0.00006 0.00000 0.00029 -0.00037 2.81530 R2 2.63967 0.00139 0.00000 0.00036 0.00037 2.64003 R3 2.07878 0.00032 0.00000 0.00523 0.00523 2.08401 R4 2.88872 -0.00381 0.00000 -0.01032 -0.01013 2.87859 R5 2.12267 -0.00033 0.00000 0.01027 0.01027 2.13293 R6 2.11576 0.00427 0.00000 0.02250 0.02250 2.13826 R7 2.81416 0.00006 0.00000 -0.02657 -0.02568 2.78848 R8 2.12262 -0.00081 0.00000 -0.00041 -0.00041 2.12221 R9 2.13517 -0.00201 0.00000 0.00925 0.00925 2.14441 R10 2.65074 -0.00364 0.00000 -0.01746 -0.01758 2.63316 R11 2.08657 0.00022 0.00000 -0.01024 -0.01024 2.07633 R12 3.97892 -0.00819 0.00000 0.10641 0.10645 4.08537 R13 4.41618 -0.00015 0.00000 0.10813 0.10805 4.52423 R14 2.63111 0.00074 0.00000 0.00690 0.00658 2.63769 R15 2.07715 0.00027 0.00000 0.00076 0.00076 2.07792 R16 2.07682 0.00008 0.00000 0.00149 0.00149 2.07831 R17 4.41572 0.00310 0.00000 0.17550 0.17563 4.59135 R18 2.82143 -0.00053 0.00000 -0.01312 -0.01310 2.80833 R19 2.65973 0.00021 0.00000 0.00316 0.00299 2.66272 R20 2.30625 0.00049 0.00000 -0.00115 -0.00115 2.30511 R21 2.66740 0.00086 0.00000 -0.00675 -0.00656 2.66084 R22 2.06938 0.00076 0.00000 -0.00286 -0.00304 2.06634 R23 2.80706 -0.00189 0.00000 0.00865 0.00874 2.81580 R24 2.06116 0.00049 0.00000 0.00237 0.00237 2.06353 R25 2.66600 0.00063 0.00000 0.00462 0.00448 2.67048 R26 2.30614 -0.00010 0.00000 0.00018 0.00018 2.30631 A1 2.06069 0.00238 0.00000 0.04543 0.04288 2.10358 A2 2.04561 -0.00211 0.00000 -0.02229 -0.02044 2.02517 A3 2.11977 -0.00048 0.00000 -0.01714 -0.01657 2.10319 A4 2.00198 -0.00490 0.00000 -0.03989 -0.04310 1.95889 A5 1.91785 0.00094 0.00000 -0.00441 -0.00283 1.91502 A6 1.84797 0.00275 0.00000 0.01460 0.01570 1.86367 A7 1.91299 0.00197 0.00000 0.01506 0.01461 1.92761 A8 1.88848 0.00101 0.00000 0.05157 0.05349 1.94197 A9 1.89050 -0.00169 0.00000 -0.03702 -0.03779 1.85271 A10 1.94647 0.00441 0.00000 0.05939 0.05761 2.00408 A11 1.93920 -0.00272 0.00000 0.00991 0.01070 1.94990 A12 1.91849 -0.00101 0.00000 -0.03020 -0.02951 1.88898 A13 1.95568 -0.00236 0.00000 -0.02485 -0.02574 1.92994 A14 1.87157 -0.00024 0.00000 -0.01818 -0.01690 1.85467 A15 1.82725 0.00181 0.00000 -0.00235 -0.00304 1.82420 A16 2.09731 0.00036 0.00000 0.01431 0.01140 2.10871 A17 2.01939 0.00025 0.00000 -0.00642 -0.00623 2.01316 A18 1.74002 -0.00322 0.00000 -0.03671 -0.03656 1.70346 A19 2.20575 -0.00303 0.00000 -0.04383 -0.04394 2.16182 A20 2.09470 -0.00001 0.00000 0.01889 0.01900 2.11369 A21 1.66476 -0.00050 0.00000 -0.04602 -0.04590 1.61885 A22 1.52385 0.00002 0.00000 -0.04990 -0.05008 1.47376 A23 1.66284 0.00223 0.00000 0.01745 0.01782 1.68066 A24 2.06452 -0.00226 0.00000 -0.00924 -0.01190 2.05262 A25 2.09334 0.00184 0.00000 -0.01419 -0.01306 2.08028 A26 2.10770 0.00032 0.00000 0.01478 0.01528 2.12298 A27 2.04858 0.00032 0.00000 0.01854 0.01671 2.06530 A28 2.11440 -0.00022 0.00000 -0.00577 -0.00511 2.10929 A29 2.10828 -0.00018 0.00000 -0.01350 -0.01223 2.09605 A30 1.90770 -0.00139 0.00000 -0.00431 -0.00452 1.90318 A31 2.34870 0.00038 0.00000 0.00251 0.00249 2.35119 A32 2.02594 0.00108 0.00000 0.00092 0.00091 2.02685 A33 1.80225 -0.00093 0.00000 0.00084 0.00082 1.80307 A34 1.90200 -0.00509 0.00000 -0.03502 -0.03502 1.86699 A35 1.85687 0.00140 0.00000 0.01567 0.01575 1.87261 A36 2.07610 -0.00113 0.00000 0.01295 0.01324 2.08934 A37 2.20543 0.00082 0.00000 -0.01408 -0.01485 2.19058 A38 1.87528 -0.00097 0.00000 -0.01268 -0.01310 1.86219 A39 2.20268 0.00087 0.00000 -0.00364 -0.00460 2.19807 A40 2.12096 0.00000 0.00000 -0.01005 -0.01085 2.11011 A41 1.90066 0.00057 0.00000 0.00283 0.00276 1.90342 A42 2.35691 -0.00059 0.00000 -0.00341 -0.00340 2.35350 A43 2.02543 0.00003 0.00000 0.00040 0.00041 2.02584 A44 1.88300 0.00042 0.00000 -0.00370 -0.00411 1.87889 A45 1.45734 -0.00323 0.00000 -0.01833 -0.01808 1.43925 D1 -0.66061 0.00049 0.00000 0.14420 0.14294 -0.51767 D2 -2.82481 0.00077 0.00000 0.15748 0.15706 -2.66776 D3 1.42039 0.00078 0.00000 0.19520 0.19434 1.61474 D4 2.83198 0.00123 0.00000 0.13016 0.12867 2.96065 D5 0.66778 0.00151 0.00000 0.14344 0.14278 0.81056 D6 -1.37020 0.00152 0.00000 0.18116 0.18007 -1.19013 D7 0.64762 0.00091 0.00000 -0.00482 -0.00748 0.64014 D8 -2.65805 0.00035 0.00000 -0.01098 -0.01281 -2.67086 D9 -2.86060 -0.00017 0.00000 0.00952 0.00737 -2.85323 D10 0.11691 -0.00073 0.00000 0.00337 0.00205 0.11896 D11 0.06410 -0.00038 0.00000 -0.12802 -0.12839 -0.06428 D12 -2.13142 0.00146 0.00000 -0.14803 -0.14859 -2.28001 D13 2.13747 0.00144 0.00000 -0.13285 -0.13341 2.00406 D14 2.23088 -0.00119 0.00000 -0.15149 -0.15217 2.07871 D15 0.03535 0.00064 0.00000 -0.17150 -0.17238 -0.13702 D16 -1.97894 0.00063 0.00000 -0.15631 -0.15720 -2.13614 D17 -1.99411 -0.00153 0.00000 -0.15771 -0.15743 -2.15154 D18 2.09355 0.00031 0.00000 -0.17772 -0.17763 1.91591 D19 0.07926 0.00029 0.00000 -0.16254 -0.16246 -0.08320 D20 0.56087 0.00048 0.00000 0.00739 0.00747 0.56834 D21 -2.97850 0.00206 0.00000 0.08220 0.08208 -2.89641 D22 -1.22089 0.00300 0.00000 0.08125 0.08196 -1.13893 D23 -1.37905 0.00283 0.00000 0.10945 0.10893 -1.27012 D24 2.74726 -0.00152 0.00000 0.04742 0.04696 2.79422 D25 -0.79210 0.00006 0.00000 0.12224 0.12157 -0.67053 D26 0.96551 0.00100 0.00000 0.12128 0.12145 1.08696 D27 0.80735 0.00083 0.00000 0.14949 0.14842 0.95576 D28 -1.54027 -0.00073 0.00000 0.02096 0.02109 -1.51918 D29 1.20355 0.00085 0.00000 0.09577 0.09571 1.29926 D30 2.96116 0.00178 0.00000 0.09482 0.09558 3.05674 D31 2.80300 0.00161 0.00000 0.12302 0.12255 2.92554 D32 -0.62802 0.00116 0.00000 0.13470 0.13535 -0.49267 D33 2.71265 0.00171 0.00000 0.18119 0.18100 2.89365 D34 2.92848 -0.00055 0.00000 0.06244 0.06225 2.99073 D35 -0.01404 -0.00001 0.00000 0.10894 0.10790 0.09386 D36 1.19591 -0.00286 0.00000 0.06607 0.06615 1.26206 D37 -1.74661 -0.00232 0.00000 0.11257 0.11180 -1.63481 D38 1.66294 -0.00242 0.00000 0.05022 0.05100 1.71394 D39 -1.27958 -0.00187 0.00000 0.09672 0.09665 -1.18293 D40 -0.78572 0.00043 0.00000 -0.01798 -0.01819 -0.80392 D41 1.18312 -0.00046 0.00000 -0.01387 -0.01392 1.16920 D42 -2.91295 0.00089 0.00000 -0.01289 -0.01319 -2.92614 D43 -0.94411 -0.00001 0.00000 -0.00879 -0.00891 -0.95302 D44 1.26040 0.00061 0.00000 -0.02746 -0.02764 1.23276 D45 -3.05394 -0.00029 0.00000 -0.02335 -0.02337 -3.07731 D46 -0.00357 0.00014 0.00000 -0.11148 -0.11225 -0.11582 D47 -2.98168 0.00071 0.00000 -0.10610 -0.10765 -3.08933 D48 2.93725 -0.00023 0.00000 -0.16184 -0.16255 2.77470 D49 -0.04087 0.00034 0.00000 -0.15646 -0.15794 -0.19881 D50 0.74750 -0.00277 0.00000 0.03076 0.03118 0.77868 D51 1.99129 -0.00487 0.00000 -0.05320 -0.05324 1.93805 D52 -0.01027 0.00066 0.00000 -0.02072 -0.02069 -0.03096 D53 -2.63420 -0.00145 0.00000 -0.03932 -0.03940 -2.67361 D54 -1.19779 -0.00272 0.00000 -0.07812 -0.07818 -1.27597 D55 3.08383 0.00280 0.00000 -0.04564 -0.04563 3.03820 D56 0.45990 0.00069 0.00000 -0.06424 -0.06435 0.39555 D57 0.03692 -0.00081 0.00000 0.03971 0.03954 0.07646 D58 -3.06701 -0.00251 0.00000 0.05939 0.05920 -3.00781 D59 -1.95181 0.00241 0.00000 0.00139 0.00169 -1.95012 D60 1.61920 0.00274 0.00000 0.06770 0.06795 1.68715 D61 -0.01917 -0.00025 0.00000 -0.00570 -0.00570 -0.02487 D62 -2.73134 0.00008 0.00000 0.06060 0.06056 -2.67078 D63 2.55472 0.00133 0.00000 0.02631 0.02617 2.58089 D64 -0.15746 0.00166 0.00000 0.09262 0.09244 -0.06502 D65 -1.46099 -0.00134 0.00000 -0.00843 -0.00874 -1.46973 D66 2.31107 -0.00391 0.00000 -0.04320 -0.04330 2.26777 D67 0.04259 -0.00024 0.00000 0.03028 0.03029 0.07288 D68 -3.07640 -0.00060 0.00000 0.04128 0.04115 -3.03525 D69 2.77909 -0.00027 0.00000 -0.03032 -0.03002 2.74907 D70 -0.33991 -0.00063 0.00000 -0.01932 -0.01916 -0.35906 D71 -0.04877 0.00060 0.00000 -0.04330 -0.04333 -0.09210 D72 3.07505 0.00087 0.00000 -0.05201 -0.05197 3.02308 Item Value Threshold Converged? Maximum Force 0.008191 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.426673 0.001800 NO RMS Displacement 0.080564 0.001200 NO Predicted change in Energy=-3.533774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433527 -1.007344 1.996830 2 6 0 0.773754 -0.467010 2.682395 3 6 0 0.655292 1.024544 2.968091 4 6 0 -0.569874 1.659960 2.445965 5 6 0 -1.766740 0.950188 2.373033 6 6 0 -1.689003 -0.434357 2.214093 7 1 0 1.566614 1.586355 2.628901 8 1 0 1.691468 -0.677524 2.059941 9 1 0 0.899118 -1.059298 3.638330 10 1 0 -0.347239 -2.033305 1.601667 11 1 0 -0.559490 2.758531 2.429265 12 1 0 -2.705844 1.497875 2.208077 13 1 0 -2.607373 -1.029056 2.102369 14 1 0 0.633920 1.169877 4.093318 15 6 0 1.259643 1.810910 0.211807 16 6 0 -0.158838 1.387007 0.341141 17 6 0 -0.206559 0.002487 0.089245 18 6 0 1.185151 -0.422494 -0.231379 19 8 0 2.052743 0.681772 -0.073605 20 1 0 -0.959343 2.099851 0.125054 21 1 0 -1.064998 -0.548951 -0.299857 22 8 0 1.702138 -1.460912 -0.610729 23 8 0 1.840386 2.883354 0.234994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489794 0.000000 3 C 2.501488 1.523283 0.000000 4 C 2.708288 2.526904 1.475602 0.000000 5 C 2.398107 2.925452 2.495167 1.393407 0.000000 6 C 1.397046 2.507100 2.862276 2.385871 1.395804 7 H 3.335768 2.201771 1.123027 2.145569 3.403150 8 H 2.151364 1.128700 2.189848 3.275136 3.834929 9 H 2.114986 1.131518 2.202515 3.312709 3.570128 10 H 1.102813 2.208591 3.496087 3.795078 3.392819 11 H 3.792714 3.499391 2.184660 1.098747 2.175022 12 H 3.388830 4.024097 3.478347 2.155280 1.099585 13 H 2.176515 3.476255 3.951168 3.391205 2.167333 14 H 3.205463 2.165562 1.134775 2.098350 2.961555 15 C 3.741081 3.395411 2.929285 2.891605 3.817163 16 C 2.923983 3.128670 2.773995 2.161883 2.627688 17 C 2.170289 2.811738 3.174136 2.904022 2.923695 18 C 2.815508 2.943009 3.551236 3.819018 4.169038 19 O 3.649842 3.248237 3.364859 3.766060 4.543846 20 H 3.665336 4.016516 3.441829 2.394122 2.650854 21 H 2.425624 3.504504 4.014320 3.558648 3.143915 22 O 3.400904 3.562920 4.481219 4.923947 5.171977 23 O 4.838623 4.283972 3.511330 3.492054 4.617326 6 7 8 9 10 6 C 0.000000 7 H 3.854139 0.000000 8 H 3.392710 2.337617 0.000000 9 H 3.019499 2.909292 1.806899 0.000000 10 H 2.175324 4.221372 2.490879 2.578777 0.000000 11 H 3.393617 2.436015 4.124280 4.262065 4.867409 12 H 2.183465 4.294045 4.908224 4.645483 4.289521 13 H 1.099797 4.953764 4.313399 3.828260 2.523376 14 H 3.391316 1.785466 2.943794 2.290539 4.175090 15 C 4.212468 2.446835 3.129597 4.484322 4.392240 16 C 3.027659 2.872415 3.261931 4.239709 3.650062 17 C 2.627442 3.478884 2.819320 3.865995 2.540012 18 C 3.773756 3.515990 2.360412 3.932173 2.881491 19 O 4.525480 2.891043 2.555430 4.259183 3.992254 20 H 3.364327 3.593521 4.299349 5.077127 4.431483 21 H 2.592770 4.479122 3.630879 4.430296 2.516799 22 O 4.531365 4.449652 2.783215 4.342884 3.069572 23 O 5.232650 2.736412 4.004056 5.292749 5.552210 11 12 13 14 15 11 H 0.000000 12 H 2.499003 0.000000 13 H 4.318160 2.531057 0.000000 14 H 2.591740 3.849122 4.393765 0.000000 15 C 3.020654 4.450638 5.156883 3.983538 0.000000 16 C 2.530190 3.159903 3.864532 3.841151 1.486106 17 C 3.632635 3.601675 3.298584 4.254622 2.331344 18 C 4.499080 4.977812 4.494167 4.641390 2.278170 19 O 4.171456 5.340061 5.420191 4.428832 1.409050 20 H 2.429636 2.784175 4.051646 4.376124 2.239400 21 H 4.317764 3.629271 2.894842 5.014048 3.351821 22 O 5.670998 6.010856 5.110703 5.494560 3.402526 23 O 3.254199 5.145952 6.211006 4.390698 1.219809 16 17 18 19 20 16 C 0.000000 17 C 1.408057 0.000000 18 C 2.325592 1.490056 0.000000 19 O 2.358063 2.364824 1.413156 0.000000 20 H 1.093458 2.228655 3.329883 3.335127 0.000000 21 H 2.231577 1.091971 2.254740 3.359490 2.684747 22 O 3.532694 2.504920 1.220448 2.236631 4.505984 23 O 2.499443 3.537035 3.402273 2.233225 2.909372 21 22 23 21 H 0.000000 22 O 2.930078 0.000000 23 O 4.528580 4.427980 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 1.329356 1.361210 0.243033 2 6 0 0.905913 0.660602 1.487754 3 6 0 1.034047 -0.852670 1.369519 4 6 0 1.461968 -1.336405 0.042762 5 6 0 2.326630 -0.581786 -0.747487 6 6 0 2.305074 0.804665 -0.587611 7 1 0 0.095862 -1.376047 1.696742 8 1 0 -0.155146 0.947570 1.744207 9 1 0 1.551959 1.063015 2.325025 10 1 0 1.098148 2.438272 0.191293 11 1 0 1.327966 -2.413011 -0.131042 12 1 0 2.813730 -1.055179 -1.612195 13 1 0 2.934567 1.443097 -1.224553 14 1 0 1.825146 -1.200503 2.104971 15 6 0 -1.411501 -1.143224 -0.216541 16 6 0 -0.278669 -0.698311 -1.069333 17 6 0 -0.277369 0.709728 -1.062402 18 6 0 -1.437064 1.134769 -0.228908 19 8 0 -2.051787 -0.010840 0.324903 20 1 0 0.057725 -1.329700 -1.896278 21 1 0 0.110395 1.354198 -1.854045 22 8 0 -1.958730 2.205353 0.037940 23 8 0 -1.915815 -2.222411 0.046054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284563 0.8729417 0.6699545 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 470.4727259484 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.013595 0.008087 0.004407 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.470481894347E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 -0.003185789 0.000638165 0.000214875 2 6 -0.001288066 -0.000593356 -0.003368208 3 6 0.008032173 -0.004131464 0.019369192 4 6 -0.003591389 0.001948065 -0.008508957 5 6 0.005369952 0.004263751 -0.000499404 6 6 0.000127970 -0.004092993 -0.002076040 7 1 0.000746830 -0.002343757 -0.003177530 8 1 -0.001309377 0.001282097 0.003221628 9 1 0.000087283 0.005254559 -0.001892601 10 1 -0.000736536 -0.000688945 0.002497006 11 1 -0.001773616 0.002959157 0.000785605 12 1 -0.002371147 -0.002676662 0.005487204 13 1 0.000403768 -0.000154085 -0.002390760 14 1 0.000520371 -0.001316303 -0.002072496 15 6 0.000715211 -0.000631319 -0.002868429 16 6 -0.005313545 0.000577819 -0.002984547 17 6 0.003901068 -0.000095602 -0.003294885 18 6 0.000404890 0.000303165 -0.000323546 19 8 -0.001778565 -0.001948392 -0.001932918 20 1 -0.000291810 0.000332282 0.000167487 21 1 0.000336567 -0.000310367 -0.000952071 22 8 -0.000127812 0.000298657 0.001748693 23 8 0.001121570 0.001125527 0.002850703 ------------------------------------------------------------------- Cartesian Forces: Max 0.019369192 RMS 0.003557010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010767049 RMS 0.001966331 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03243 0.00247 0.00611 0.00912 0.01156 Eigenvalues --- 0.01489 0.01698 0.01818 0.01914 0.01968 Eigenvalues --- 0.02257 0.02630 0.02782 0.03251 0.03782 Eigenvalues --- 0.04483 0.05290 0.05354 0.05860 0.06571 Eigenvalues --- 0.06898 0.07647 0.08592 0.09153 0.09861 Eigenvalues --- 0.10366 0.10825 0.11131 0.11596 0.12059 Eigenvalues --- 0.12948 0.13141 0.16167 0.18117 0.18243 Eigenvalues --- 0.20458 0.22988 0.25461 0.25862 0.30506 Eigenvalues --- 0.30798 0.32213 0.33186 0.34282 0.35192 Eigenvalues --- 0.35220 0.36214 0.36912 0.37549 0.38088 Eigenvalues --- 0.38697 0.41891 0.46636 0.48106 0.50530 Eigenvalues --- 0.56389 0.66033 0.72089 0.77907 0.88364 Eigenvalues --- 1.18824 1.20210 1.74197 Eigenvectors required to have negative eigenvalues: D62 R12 D69 D63 D70 1 0.28933 -0.26846 -0.25838 -0.25576 -0.25331 D60 D7 D53 D5 D8 1 0.24406 0.20824 0.16907 0.16844 0.16489 RFO step: Lambda0=1.454008909D-05 Lambda=-3.94425694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03726713 RMS(Int)= 0.00089728 Iteration 2 RMS(Cart)= 0.00118672 RMS(Int)= 0.00019580 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00019580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81530 0.00132 0.00000 -0.00011 -0.00011 2.81519 R2 2.64003 -0.00399 0.00000 -0.00253 -0.00249 2.63755 R3 2.08401 -0.00031 0.00000 -0.00166 -0.00166 2.08235 R4 2.87859 -0.00396 0.00000 -0.00942 -0.00934 2.86925 R5 2.13293 -0.00308 0.00000 -0.00445 -0.00445 2.12848 R6 2.13826 -0.00434 0.00000 -0.01074 -0.01074 2.12752 R7 2.78848 0.01077 0.00000 0.02297 0.02305 2.81154 R8 2.12221 0.00039 0.00000 -0.00074 -0.00074 2.12148 R9 2.14441 -0.00223 0.00000 -0.01650 -0.01650 2.12792 R10 2.63316 0.00002 0.00000 0.00017 0.00006 2.63322 R11 2.07633 0.00195 0.00000 0.00709 0.00707 2.08340 R12 4.08537 0.00657 0.00000 -0.00542 -0.00551 4.07986 R13 4.52423 0.00193 0.00000 -0.04467 -0.04475 4.47948 R14 2.63769 0.00258 0.00000 0.00503 0.00495 2.64264 R15 2.07792 -0.00013 0.00000 0.00014 0.00014 2.07805 R16 2.07831 -0.00001 0.00000 -0.00056 -0.00056 2.07775 R17 4.59135 -0.00027 0.00000 -0.02750 -0.02736 4.56399 R18 2.80833 0.00175 0.00000 0.00471 0.00473 2.81306 R19 2.66272 0.00078 0.00000 0.00310 0.00307 2.66579 R20 2.30511 0.00158 0.00000 0.00136 0.00136 2.30647 R21 2.66084 0.00157 0.00000 0.00184 0.00189 2.66273 R22 2.06634 -0.00093 0.00000 -0.00012 -0.00007 2.06626 R23 2.81580 -0.00132 0.00000 -0.00597 -0.00596 2.80984 R24 2.06353 0.00023 0.00000 0.00214 0.00214 2.06567 R25 2.67048 -0.00212 0.00000 -0.00449 -0.00453 2.66595 R26 2.30631 -0.00085 0.00000 -0.00010 -0.00010 2.30621 A1 2.10358 -0.00064 0.00000 -0.00877 -0.00899 2.09459 A2 2.02517 0.00060 0.00000 0.00410 0.00410 2.02927 A3 2.10319 -0.00034 0.00000 -0.00260 -0.00263 2.10056 A4 1.95889 0.00378 0.00000 0.02026 0.02015 1.97903 A5 1.91502 0.00022 0.00000 -0.00231 -0.00223 1.91279 A6 1.86367 0.00062 0.00000 0.00660 0.00680 1.87046 A7 1.92761 -0.00142 0.00000 -0.00427 -0.00433 1.92328 A8 1.94197 -0.00414 0.00000 -0.03122 -0.03122 1.91075 A9 1.85271 0.00084 0.00000 0.01075 0.01057 1.86328 A10 2.00408 -0.00248 0.00000 -0.01793 -0.01815 1.98593 A11 1.94990 -0.00026 0.00000 -0.01390 -0.01394 1.93596 A12 1.88898 -0.00035 0.00000 0.00908 0.00910 1.89809 A13 1.92994 0.00125 0.00000 0.00157 0.00117 1.93111 A14 1.85467 0.00179 0.00000 0.00740 0.00750 1.86217 A15 1.82420 0.00038 0.00000 0.01896 0.01896 1.84316 A16 2.10871 -0.00304 0.00000 -0.01349 -0.01399 2.09472 A17 2.01316 0.00176 0.00000 -0.00411 -0.00419 2.00897 A18 1.70346 0.00399 0.00000 0.02461 0.02501 1.72846 A19 2.16182 0.00370 0.00000 0.03309 0.03326 2.19508 A20 2.11369 0.00040 0.00000 0.00678 0.00670 2.12040 A21 1.61885 0.00010 0.00000 0.01172 0.01191 1.63076 A22 1.47376 0.00065 0.00000 -0.00131 -0.00122 1.47254 A23 1.68066 -0.00139 0.00000 -0.00325 -0.00350 1.67716 A24 2.05262 0.00153 0.00000 0.00921 0.00835 2.06097 A25 2.08028 0.00216 0.00000 0.02650 0.02670 2.10698 A26 2.12298 -0.00333 0.00000 -0.02691 -0.02703 2.09595 A27 2.06530 0.00024 0.00000 -0.00536 -0.00582 2.05948 A28 2.10929 -0.00058 0.00000 0.00140 0.00158 2.11087 A29 2.09605 0.00060 0.00000 0.00476 0.00501 2.10106 A30 1.90318 -0.00021 0.00000 0.00055 0.00046 1.90364 A31 2.35119 0.00016 0.00000 -0.00022 -0.00024 2.35095 A32 2.02685 0.00011 0.00000 0.00068 0.00067 2.02752 A33 1.80307 -0.00053 0.00000 -0.02281 -0.02254 1.78054 A34 1.86699 0.00324 0.00000 0.01542 0.01537 1.88236 A35 1.87261 -0.00202 0.00000 -0.00845 -0.00851 1.86410 A36 2.08934 0.00106 0.00000 0.01888 0.01836 2.10771 A37 2.19058 0.00069 0.00000 0.00599 0.00606 2.19664 A38 1.86219 0.00155 0.00000 0.00991 0.00986 1.87205 A39 2.19807 0.00008 0.00000 -0.00344 -0.00351 2.19457 A40 2.11011 -0.00121 0.00000 0.00173 0.00166 2.11177 A41 1.90342 -0.00023 0.00000 -0.00385 -0.00391 1.89951 A42 2.35350 0.00013 0.00000 0.00172 0.00176 2.35526 A43 2.02584 0.00010 0.00000 0.00214 0.00217 2.02802 A44 1.87889 0.00095 0.00000 0.00430 0.00416 1.88304 A45 1.43925 0.00256 0.00000 0.00916 0.00882 1.44807 D1 -0.51767 0.00036 0.00000 -0.02770 -0.02767 -0.54534 D2 -2.66776 -0.00062 0.00000 -0.03465 -0.03462 -2.70238 D3 1.61474 -0.00205 0.00000 -0.04962 -0.04957 1.56517 D4 2.96065 0.00164 0.00000 -0.00425 -0.00428 2.95636 D5 0.81056 0.00067 0.00000 -0.01119 -0.01124 0.79932 D6 -1.19013 -0.00077 0.00000 -0.02616 -0.02619 -1.21631 D7 0.64014 -0.00145 0.00000 -0.02595 -0.02611 0.61403 D8 -2.67086 0.00036 0.00000 -0.02012 -0.02039 -2.69125 D9 -2.85323 -0.00261 0.00000 -0.04924 -0.04923 -2.90246 D10 0.11896 -0.00080 0.00000 -0.04342 -0.04352 0.07544 D11 -0.06428 -0.00089 0.00000 0.02795 0.02794 -0.03634 D12 -2.28001 -0.00030 0.00000 0.05316 0.05292 -2.22709 D13 2.00406 -0.00041 0.00000 0.03251 0.03238 2.03644 D14 2.07871 0.00105 0.00000 0.03619 0.03624 2.11495 D15 -0.13702 0.00163 0.00000 0.06141 0.06122 -0.07580 D16 -2.13614 0.00152 0.00000 0.04075 0.04068 -2.09546 D17 -2.15154 -0.00139 0.00000 0.02733 0.02756 -2.12399 D18 1.91591 -0.00080 0.00000 0.05255 0.05254 1.96845 D19 -0.08320 -0.00091 0.00000 0.03189 0.03200 -0.05121 D20 0.56834 0.00105 0.00000 0.01401 0.01368 0.58202 D21 -2.89641 -0.00173 0.00000 -0.02010 -0.02025 -2.91666 D22 -1.13893 -0.00088 0.00000 -0.01222 -0.01251 -1.15144 D23 -1.27012 -0.00024 0.00000 0.00094 0.00109 -1.26903 D24 2.79422 -0.00026 0.00000 -0.01865 -0.01889 2.77534 D25 -0.67053 -0.00304 0.00000 -0.05276 -0.05281 -0.72334 D26 1.08696 -0.00220 0.00000 -0.04488 -0.04507 1.04189 D27 0.95576 -0.00156 0.00000 -0.03172 -0.03147 0.92429 D28 -1.51918 0.00172 0.00000 0.00819 0.00800 -1.51118 D29 1.29926 -0.00106 0.00000 -0.02593 -0.02593 1.27333 D30 3.05674 -0.00021 0.00000 -0.01804 -0.01819 3.03855 D31 2.92554 0.00043 0.00000 -0.00488 -0.00459 2.92096 D32 -0.49267 -0.00248 0.00000 -0.06951 -0.06946 -0.56213 D33 2.89365 -0.00356 0.00000 -0.10425 -0.10462 2.78904 D34 2.99073 0.00026 0.00000 -0.03112 -0.03098 2.95975 D35 0.09386 -0.00082 0.00000 -0.06586 -0.06614 0.02773 D36 1.26206 0.00178 0.00000 -0.03553 -0.03532 1.22674 D37 -1.63481 0.00070 0.00000 -0.07027 -0.07047 -1.70528 D38 1.71394 0.00145 0.00000 -0.03475 -0.03477 1.67917 D39 -1.18293 0.00037 0.00000 -0.06948 -0.06992 -1.25285 D40 -0.80392 -0.00100 0.00000 -0.02047 -0.02021 -0.82413 D41 1.16920 -0.00223 0.00000 -0.03378 -0.03371 1.13549 D42 -2.92614 0.00152 0.00000 -0.01233 -0.01215 -2.93829 D43 -0.95302 0.00029 0.00000 -0.02564 -0.02565 -0.97867 D44 1.23276 0.00127 0.00000 -0.02066 -0.02041 1.21235 D45 -3.07731 0.00004 0.00000 -0.03398 -0.03391 -3.11122 D46 -0.11582 0.00258 0.00000 0.06953 0.06968 -0.04613 D47 -3.08933 0.00090 0.00000 0.06408 0.06434 -3.02499 D48 2.77470 0.00452 0.00000 0.11326 0.11255 2.88726 D49 -0.19881 0.00284 0.00000 0.10781 0.10721 -0.09160 D50 0.77868 0.00057 0.00000 0.03311 0.03325 0.81192 D51 1.93805 0.00203 0.00000 0.02358 0.02375 1.96181 D52 -0.03096 -0.00057 0.00000 0.01960 0.01951 -0.01145 D53 -2.67361 -0.00021 0.00000 -0.00984 -0.01012 -2.68373 D54 -1.27597 0.00299 0.00000 0.04232 0.04254 -1.23343 D55 3.03820 0.00039 0.00000 0.03834 0.03829 3.07649 D56 0.39555 0.00074 0.00000 0.00891 0.00866 0.40421 D57 0.07646 0.00005 0.00000 -0.02721 -0.02728 0.04919 D58 -3.00781 -0.00071 0.00000 -0.04200 -0.04211 -3.04992 D59 -1.95012 0.00094 0.00000 0.01869 0.01860 -1.93151 D60 1.68715 0.00038 0.00000 0.00086 0.00083 1.68798 D61 -0.02487 0.00089 0.00000 -0.00409 -0.00404 -0.02890 D62 -2.67078 0.00033 0.00000 -0.02192 -0.02181 -2.69259 D63 2.58089 0.00057 0.00000 0.03185 0.03169 2.61259 D64 -0.06502 0.00001 0.00000 0.01402 0.01392 -0.05110 D65 -1.46973 0.00166 0.00000 0.04988 0.05018 -1.41955 D66 2.26777 0.00286 0.00000 0.01793 0.01784 2.28560 D67 0.07288 -0.00088 0.00000 -0.01265 -0.01268 0.06020 D68 -3.03525 -0.00137 0.00000 -0.01331 -0.01333 -3.04858 D69 2.74907 0.00003 0.00000 0.00214 0.00214 2.75121 D70 -0.35906 -0.00046 0.00000 0.00148 0.00149 -0.35757 D71 -0.09210 0.00052 0.00000 0.02501 0.02501 -0.06709 D72 3.02308 0.00091 0.00000 0.02554 0.02554 3.04862 Item Value Threshold Converged? Maximum Force 0.010767 0.000450 NO RMS Force 0.001966 0.000300 NO Maximum Displacement 0.191106 0.001800 NO RMS Displacement 0.037476 0.001200 NO Predicted change in Energy=-2.220898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443946 -1.012977 2.000582 2 6 0 0.749757 -0.475468 2.711541 3 6 0 0.673850 1.018321 2.972666 4 6 0 -0.551392 1.661503 2.426177 5 6 0 -1.752054 0.955313 2.389105 6 6 0 -1.696052 -0.428931 2.198529 7 1 0 1.595076 1.538322 2.596825 8 1 0 1.680298 -0.721131 2.126394 9 1 0 0.828091 -1.024345 3.691386 10 1 0 -0.364420 -2.046394 1.626443 11 1 0 -0.530518 2.763549 2.402920 12 1 0 -2.712747 1.484402 2.309206 13 1 0 -2.619332 -1.008114 2.053630 14 1 0 0.661094 1.191124 4.085301 15 6 0 1.244126 1.826373 0.198106 16 6 0 -0.170943 1.380548 0.319649 17 6 0 -0.185640 -0.004108 0.058982 18 6 0 1.208893 -0.407277 -0.262904 19 8 0 2.052652 0.713658 -0.115186 20 1 0 -0.994240 2.075903 0.134640 21 1 0 -1.038071 -0.573286 -0.320854 22 8 0 1.743806 -1.438808 -0.635957 23 8 0 1.813111 2.904288 0.261769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489734 0.000000 3 C 2.514078 1.518339 0.000000 4 C 2.710262 2.518147 1.487801 0.000000 5 C 2.395050 2.900027 2.495902 1.393438 0.000000 6 C 1.395730 2.499465 2.882752 2.394156 1.398423 7 H 3.319977 2.187024 1.122637 2.156761 3.403869 8 H 2.147886 1.126345 2.180552 3.278300 3.828906 9 H 2.115899 1.125833 2.170907 3.273761 3.503161 10 H 1.101932 2.210574 3.504683 3.797767 3.393734 11 H 3.798884 3.496510 2.195662 1.102489 2.182214 12 H 3.388157 3.998987 3.482305 2.171751 1.099659 13 H 2.176038 3.473805 3.974433 3.397355 2.172501 14 H 3.228813 2.161621 1.126046 2.108096 2.959049 15 C 3.763033 3.443869 2.945564 2.866247 3.812653 16 C 2.937521 3.164432 2.807736 2.158967 2.638823 17 C 2.203259 2.851880 3.205252 2.917473 2.967089 18 C 2.867423 3.010445 3.575963 3.822252 4.202024 19 O 3.700100 3.331957 3.395400 3.760051 4.561322 20 H 3.650444 4.023859 3.457657 2.370440 2.629186 21 H 2.436263 3.521550 4.038708 3.574537 3.192219 22 O 3.452381 3.622417 4.494936 4.925092 5.206137 23 O 4.843836 4.307535 3.493386 3.438030 4.586335 6 7 8 9 10 6 C 0.000000 7 H 3.854899 0.000000 8 H 3.389738 2.309480 0.000000 9 H 2.992397 2.890258 1.807594 0.000000 10 H 2.171799 4.198983 2.487397 2.594351 0.000000 11 H 3.404728 2.461083 4.136081 4.225412 4.875044 12 H 2.169507 4.317750 4.919008 4.554313 4.295035 13 H 1.099498 4.953850 4.309811 3.816705 2.518957 14 H 3.426459 1.791208 2.921098 2.256405 4.192754 15 C 4.211025 2.441310 3.224643 4.527990 4.430112 16 C 3.021648 2.886043 3.332937 4.260304 3.672748 17 C 2.653202 3.462758 2.875768 3.906776 2.580665 18 C 3.807600 3.480308 2.455498 4.020223 2.954937 19 O 4.550996 2.871316 2.687368 4.360068 4.061206 20 H 3.320598 3.613296 4.352429 5.057952 4.428937 21 H 2.607886 4.461524 3.660657 4.447931 2.532947 22 O 4.570207 4.397307 2.854764 4.442546 3.151545 23 O 5.213023 2.714017 4.078986 5.307231 5.577923 11 12 13 14 15 11 H 0.000000 12 H 2.531229 0.000000 13 H 4.325574 2.507326 0.000000 14 H 2.592849 3.824046 4.441343 0.000000 15 C 2.981420 4.497836 5.138443 3.981677 0.000000 16 C 2.526263 3.229534 3.834971 3.861127 1.488608 17 C 3.643201 3.696680 3.302954 4.284482 2.326854 18 C 4.492917 5.057020 4.514713 4.664960 2.281001 19 O 4.149178 5.401921 5.430994 4.450674 1.410674 20 H 2.415158 2.834057 3.979273 4.373864 2.253125 21 H 4.337167 3.735751 2.885765 5.041280 3.352030 22 O 5.662785 6.089336 5.143574 5.511723 3.406868 23 O 3.177567 5.166378 6.177718 4.345281 1.220531 16 17 18 19 20 16 C 0.000000 17 C 1.409055 0.000000 18 C 2.332301 1.486902 0.000000 19 O 2.361820 2.357005 1.410760 0.000000 20 H 1.093419 2.232936 3.343354 3.346890 0.000000 21 H 2.231506 1.093104 2.253833 3.354264 2.688419 22 O 3.539522 2.502812 1.220393 2.236000 4.521494 23 O 2.502319 3.534812 3.406879 2.235696 2.929778 21 22 23 21 H 0.000000 22 O 2.930403 0.000000 23 O 4.534557 4.435448 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 1.346145 1.374426 0.231361 2 6 0 0.963819 0.670820 1.487574 3 6 0 1.047297 -0.841456 1.380772 4 6 0 1.446018 -1.326648 0.032009 5 6 0 2.329149 -0.579351 -0.744713 6 6 0 2.298273 0.813250 -0.621044 7 1 0 0.084913 -1.319988 1.705020 8 1 0 -0.074324 0.982276 1.794020 9 1 0 1.661852 1.029245 2.294904 10 1 0 1.132196 2.454707 0.192957 11 1 0 1.300765 -2.406128 -0.138600 12 1 0 2.886722 -1.047412 -1.568897 13 1 0 2.898483 1.444544 -1.291948 14 1 0 1.828274 -1.212733 2.102027 15 6 0 -1.403650 -1.153964 -0.222832 16 6 0 -0.285543 -0.682968 -1.085359 17 6 0 -0.316899 0.725509 -1.059972 18 6 0 -1.474972 1.125915 -0.217702 19 8 0 -2.073933 -0.035134 0.314701 20 1 0 0.084473 -1.300663 -1.908224 21 1 0 0.066116 1.386865 -1.841499 22 8 0 -2.005528 2.186452 0.070624 23 8 0 -1.866451 -2.246807 0.062133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2232879 0.8642059 0.6652328 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 469.4994534938 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000719 -0.004084 -0.004060 Ang= -0.67 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) = -0.494422939360E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.005342100 0.000933660 0.002637175 2 6 0.000244430 -0.002456216 -0.004756965 3 6 -0.000451346 0.001067054 0.005086722 4 6 -0.000391996 0.000520067 0.000722012 5 6 0.002955402 0.003080933 -0.000917396 6 6 0.005074975 -0.003154190 -0.001427618 7 1 0.000290576 -0.000654191 -0.001877591 8 1 -0.000532165 0.000550255 0.001263742 9 1 0.000539679 0.000270734 -0.000031686 10 1 0.000191516 -0.000072301 0.000766981 11 1 -0.001997270 -0.000012890 0.000843438 12 1 -0.000160285 -0.000055062 0.002477495 13 1 0.000322336 0.000217933 -0.001367866 14 1 0.000301619 0.000057498 0.001419973 15 6 0.000564179 0.000365028 -0.002831969 16 6 -0.001099724 -0.004554365 -0.003666812 17 6 -0.001625185 0.003035047 -0.001553326 18 6 -0.000380362 0.000605639 0.001379194 19 8 -0.000564211 0.000824905 -0.000387227 20 1 0.000742721 0.000296904 -0.001182173 21 1 0.001140641 -0.000235704 -0.000064288 22 8 -0.000022862 0.000269576 0.001575479 23 8 0.000199433 -0.000900316 0.001892706 ------------------------------------------------------------------- Cartesian Forces: Max 0.005342100 RMS 0.001881868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005256114 RMS 0.000934902 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03255 0.00203 0.00589 0.00813 0.01151 Eigenvalues --- 0.01445 0.01661 0.01821 0.01955 0.02129 Eigenvalues --- 0.02304 0.02707 0.02753 0.03267 0.03739 Eigenvalues --- 0.04477 0.05270 0.05318 0.05858 0.06556 Eigenvalues --- 0.06946 0.07662 0.08648 0.08985 0.09768 Eigenvalues --- 0.10393 0.10760 0.11157 0.11692 0.12062 Eigenvalues --- 0.12951 0.13089 0.16189 0.18149 0.18305 Eigenvalues --- 0.20431 0.23003 0.25460 0.25894 0.30514 Eigenvalues --- 0.30817 0.32205 0.33186 0.34285 0.35197 Eigenvalues --- 0.35214 0.36203 0.36918 0.37552 0.38133 Eigenvalues --- 0.38704 0.41898 0.46679 0.48098 0.50546 Eigenvalues --- 0.56199 0.65984 0.72052 0.77883 0.88387 Eigenvalues --- 1.18824 1.20211 1.74441 Eigenvectors required to have negative eigenvalues: D62 R12 D63 D69 D70 1 -0.29321 0.26875 0.26429 0.25613 0.25247 D60 D7 D53 D5 D8 1 -0.24311 -0.21394 -0.17561 -0.17394 -0.17265 RFO step: Lambda0=1.881080252D-04 Lambda=-1.66199535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03777976 RMS(Int)= 0.00093012 Iteration 2 RMS(Cart)= 0.00120993 RMS(Int)= 0.00023524 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00023524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81519 -0.00071 0.00000 0.00561 0.00565 2.82084 R2 2.63755 -0.00526 0.00000 0.00109 0.00108 2.63862 R3 2.08235 -0.00018 0.00000 0.00167 0.00167 2.08402 R4 2.86925 0.00202 0.00000 0.02066 0.02066 2.88990 R5 2.12848 -0.00122 0.00000 -0.00428 -0.00428 2.12420 R6 2.12752 -0.00012 0.00000 -0.00158 -0.00158 2.12594 R7 2.81154 0.00181 0.00000 -0.01508 -0.01512 2.79642 R8 2.12148 0.00056 0.00000 0.00384 0.00384 2.12532 R9 2.12792 0.00141 0.00000 0.01453 0.01453 2.14245 R10 2.63322 -0.00316 0.00000 -0.00090 -0.00090 2.63232 R11 2.08340 -0.00045 0.00000 -0.00089 -0.00088 2.08252 R12 4.07986 0.00177 0.00000 0.06760 0.06759 4.14745 R13 4.47948 0.00205 0.00000 0.05443 0.05445 4.53393 R14 2.64264 0.00214 0.00000 -0.00251 -0.00251 2.64013 R15 2.07805 -0.00007 0.00000 -0.00065 -0.00065 2.07740 R16 2.07775 -0.00021 0.00000 -0.00091 -0.00091 2.07684 R17 4.56399 0.00099 0.00000 0.03932 0.03934 4.60333 R18 2.81306 0.00039 0.00000 -0.00497 -0.00492 2.80814 R19 2.66579 -0.00169 0.00000 -0.00397 -0.00408 2.66171 R20 2.30647 -0.00060 0.00000 -0.00018 -0.00018 2.30629 R21 2.66273 -0.00303 0.00000 0.00041 0.00056 2.66329 R22 2.06626 -0.00087 0.00000 -0.00647 -0.00654 2.05972 R23 2.80984 -0.00076 0.00000 0.00974 0.00977 2.81960 R24 2.06567 -0.00074 0.00000 0.00047 0.00047 2.06614 R25 2.66595 -0.00056 0.00000 0.00003 -0.00009 2.66586 R26 2.30621 -0.00072 0.00000 -0.00113 -0.00113 2.30508 A1 2.09459 0.00015 0.00000 -0.01215 -0.01297 2.08162 A2 2.02927 -0.00039 0.00000 -0.01145 -0.01193 2.01735 A3 2.10056 0.00034 0.00000 0.00183 0.00098 2.10154 A4 1.97903 0.00015 0.00000 0.01020 0.00983 1.98886 A5 1.91279 0.00057 0.00000 -0.00035 -0.00027 1.91252 A6 1.87046 0.00016 0.00000 -0.00671 -0.00660 1.86386 A7 1.92328 -0.00005 0.00000 -0.00076 -0.00082 1.92245 A8 1.91075 -0.00067 0.00000 0.00198 0.00225 1.91300 A9 1.86328 -0.00018 0.00000 -0.00543 -0.00549 1.85779 A10 1.98593 -0.00060 0.00000 -0.01716 -0.01768 1.96825 A11 1.93596 -0.00019 0.00000 -0.01546 -0.01558 1.92038 A12 1.89809 0.00000 0.00000 0.01805 0.01847 1.91655 A13 1.93111 -0.00013 0.00000 0.00410 0.00391 1.93502 A14 1.86217 0.00076 0.00000 0.01138 0.01153 1.87370 A15 1.84316 0.00027 0.00000 0.00215 0.00212 1.84528 A16 2.09472 -0.00094 0.00000 0.01464 0.01436 2.10908 A17 2.00897 0.00123 0.00000 0.03093 0.03105 2.04002 A18 1.72846 0.00035 0.00000 -0.01077 -0.01069 1.71777 A19 2.19508 -0.00010 0.00000 -0.01761 -0.01747 2.17761 A20 2.12040 -0.00042 0.00000 -0.03551 -0.03583 2.08457 A21 1.63076 0.00009 0.00000 -0.01678 -0.01668 1.61408 A22 1.47254 0.00067 0.00000 -0.01973 -0.01965 1.45289 A23 1.67716 -0.00011 0.00000 -0.00129 -0.00148 1.67568 A24 2.06097 0.00034 0.00000 0.00225 0.00208 2.06304 A25 2.10698 -0.00020 0.00000 -0.00081 -0.00121 2.10577 A26 2.09595 -0.00007 0.00000 0.00695 0.00664 2.10259 A27 2.05948 0.00103 0.00000 -0.00222 -0.00209 2.05739 A28 2.11087 -0.00071 0.00000 -0.00109 -0.00115 2.10972 A29 2.10106 -0.00032 0.00000 0.00238 0.00235 2.10341 A30 1.90364 -0.00011 0.00000 0.00028 0.00012 1.90376 A31 2.35095 0.00035 0.00000 0.00184 0.00161 2.35256 A32 2.02752 -0.00017 0.00000 -0.00049 -0.00072 2.02680 A33 1.78054 -0.00124 0.00000 -0.01386 -0.01382 1.76671 A34 1.88236 -0.00011 0.00000 -0.00694 -0.00691 1.87544 A35 1.86410 0.00052 0.00000 0.00621 0.00623 1.87033 A36 2.10771 -0.00074 0.00000 -0.00424 -0.00438 2.10333 A37 2.19664 0.00057 0.00000 0.00851 0.00838 2.20501 A38 1.87205 -0.00039 0.00000 -0.00718 -0.00741 1.86464 A39 2.19457 0.00118 0.00000 -0.00265 -0.00350 2.19106 A40 2.11177 -0.00023 0.00000 -0.01607 -0.01663 2.09514 A41 1.89951 0.00068 0.00000 0.00128 0.00127 1.90078 A42 2.35526 -0.00024 0.00000 0.00028 0.00024 2.35549 A43 2.02802 -0.00043 0.00000 -0.00119 -0.00123 2.02679 A44 1.88304 -0.00064 0.00000 0.00151 0.00135 1.88439 A45 1.44807 0.00028 0.00000 0.01260 0.01248 1.46055 D1 -0.54534 0.00096 0.00000 -0.04715 -0.04730 -0.59264 D2 -2.70238 0.00048 0.00000 -0.05319 -0.05310 -2.75548 D3 1.56517 0.00031 0.00000 -0.04298 -0.04297 1.52220 D4 2.95636 0.00060 0.00000 0.01650 0.01606 2.97243 D5 0.79932 0.00013 0.00000 0.01046 0.01027 0.80959 D6 -1.21631 -0.00004 0.00000 0.02068 0.02040 -1.19592 D7 0.61403 -0.00051 0.00000 -0.00855 -0.00887 0.60516 D8 -2.69125 -0.00053 0.00000 -0.01469 -0.01469 -2.70594 D9 -2.90246 -0.00029 0.00000 -0.07772 -0.07819 -2.98065 D10 0.07544 -0.00032 0.00000 -0.08386 -0.08401 -0.00857 D11 -0.03634 -0.00086 0.00000 0.06533 0.06549 0.02915 D12 -2.22709 -0.00006 0.00000 0.08586 0.08592 -2.14117 D13 2.03644 -0.00028 0.00000 0.08132 0.08144 2.11788 D14 2.11495 -0.00004 0.00000 0.07168 0.07168 2.18662 D15 -0.07580 0.00076 0.00000 0.09221 0.09210 0.01630 D16 -2.09546 0.00054 0.00000 0.08767 0.08762 -2.00784 D17 -2.12399 -0.00069 0.00000 0.06581 0.06586 -2.05813 D18 1.96845 0.00011 0.00000 0.08634 0.08628 2.05473 D19 -0.05121 -0.00011 0.00000 0.08181 0.08181 0.03060 D20 0.58202 0.00025 0.00000 -0.03410 -0.03406 0.54796 D21 -2.91666 -0.00019 0.00000 -0.01234 -0.01171 -2.92837 D22 -1.15144 0.00017 0.00000 -0.01141 -0.01119 -1.16263 D23 -1.26903 0.00020 0.00000 -0.00420 -0.00412 -1.27315 D24 2.77534 -0.00058 0.00000 -0.06491 -0.06511 2.71023 D25 -0.72334 -0.00102 0.00000 -0.04315 -0.04277 -0.76610 D26 1.04189 -0.00066 0.00000 -0.04222 -0.04225 0.99964 D27 0.92429 -0.00063 0.00000 -0.03501 -0.03517 0.88912 D28 -1.51118 0.00010 0.00000 -0.05407 -0.05416 -1.56534 D29 1.27333 -0.00035 0.00000 -0.03230 -0.03182 1.24151 D30 3.03855 0.00001 0.00000 -0.03137 -0.03130 3.00725 D31 2.92096 0.00005 0.00000 -0.02416 -0.02423 2.89673 D32 -0.56213 -0.00041 0.00000 -0.02495 -0.02478 -0.58691 D33 2.78904 -0.00077 0.00000 -0.07079 -0.07076 2.71827 D34 2.95975 -0.00027 0.00000 -0.06276 -0.06192 2.89783 D35 0.02773 -0.00063 0.00000 -0.10859 -0.10790 -0.08017 D36 1.22674 -0.00012 0.00000 -0.04494 -0.04499 1.18175 D37 -1.70528 -0.00049 0.00000 -0.09077 -0.09097 -1.79625 D38 1.67917 -0.00040 0.00000 -0.05425 -0.05418 1.62499 D39 -1.25285 -0.00076 0.00000 -0.10008 -0.10016 -1.35301 D40 -0.82413 -0.00061 0.00000 -0.01260 -0.01274 -0.83687 D41 1.13549 -0.00062 0.00000 -0.01424 -0.01420 1.12129 D42 -2.93829 0.00027 0.00000 -0.02210 -0.02226 -2.96055 D43 -0.97867 0.00027 0.00000 -0.02375 -0.02372 -1.00239 D44 1.21235 0.00070 0.00000 0.01687 0.01681 1.22916 D45 -3.11122 0.00069 0.00000 0.01523 0.01536 -3.09586 D46 -0.04613 0.00055 0.00000 0.03532 0.03538 -0.01076 D47 -3.02499 0.00061 0.00000 0.04176 0.04151 -2.98348 D48 2.88726 0.00089 0.00000 0.07989 0.08029 2.96755 D49 -0.09160 0.00096 0.00000 0.08633 0.08643 -0.00517 D50 0.81192 -0.00117 0.00000 -0.01493 -0.01507 0.79686 D51 1.96181 -0.00087 0.00000 0.00612 0.00614 1.96794 D52 -0.01145 -0.00041 0.00000 0.01735 0.01735 0.00590 D53 -2.68373 -0.00128 0.00000 -0.00525 -0.00518 -2.68891 D54 -1.23343 0.00070 0.00000 0.04673 0.04673 -1.18670 D55 3.07649 0.00115 0.00000 0.05797 0.05794 3.13444 D56 0.40421 0.00028 0.00000 0.03536 0.03542 0.43963 D57 0.04919 -0.00021 0.00000 -0.02963 -0.02965 0.01954 D58 -3.04992 -0.00146 0.00000 -0.06186 -0.06182 -3.11174 D59 -1.93151 0.00204 0.00000 0.01746 0.01745 -1.91406 D60 1.68798 0.00098 0.00000 0.07713 0.07712 1.76510 D61 -0.02890 0.00081 0.00000 0.00151 0.00154 -0.02736 D62 -2.69259 -0.00025 0.00000 0.06117 0.06121 -2.63138 D63 2.61259 0.00128 0.00000 0.02112 0.02128 2.63387 D64 -0.05110 0.00022 0.00000 0.08078 0.08095 0.02985 D65 -1.41955 0.00062 0.00000 0.00653 0.00655 -1.41300 D66 2.28560 -0.00030 0.00000 -0.01893 -0.01893 2.26668 D67 0.06020 -0.00094 0.00000 -0.01987 -0.01989 0.04031 D68 -3.04858 -0.00147 0.00000 -0.03463 -0.03476 -3.08334 D69 2.75121 0.00053 0.00000 -0.07184 -0.07149 2.67972 D70 -0.35757 0.00000 0.00000 -0.08660 -0.08635 -0.44393 D71 -0.06709 0.00068 0.00000 0.03043 0.03050 -0.03660 D72 3.04862 0.00110 0.00000 0.04209 0.04224 3.09085 Item Value Threshold Converged? Maximum Force 0.005256 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.207004 0.001800 NO RMS Displacement 0.037905 0.001200 NO Predicted change in Energy=-9.125979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447396 -0.998197 1.958295 2 6 0 0.733821 -0.479467 2.709205 3 6 0 0.691690 1.026978 2.969050 4 6 0 -0.540740 1.663007 2.452920 5 6 0 -1.743412 0.961364 2.412608 6 6 0 -1.698171 -0.412760 2.164395 7 1 0 1.606870 1.518043 2.537564 8 1 0 1.677245 -0.751769 2.162073 9 1 0 0.763630 -1.030924 3.689322 10 1 0 -0.370041 -2.042017 1.610943 11 1 0 -0.554628 2.764268 2.414402 12 1 0 -2.704287 1.495379 2.418748 13 1 0 -2.622660 -0.976781 1.977219 14 1 0 0.733247 1.225802 4.084441 15 6 0 1.220676 1.831491 0.180508 16 6 0 -0.183593 1.362573 0.308380 17 6 0 -0.181429 -0.026592 0.070715 18 6 0 1.226196 -0.409127 -0.243185 19 8 0 2.045205 0.734582 -0.137072 20 1 0 -1.013661 2.046652 0.132235 21 1 0 -1.011455 -0.600673 -0.349893 22 8 0 1.786117 -1.442280 -0.570274 23 8 0 1.778172 2.912913 0.276347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492722 0.000000 3 C 2.533866 1.529271 0.000000 4 C 2.708390 2.506069 1.479800 0.000000 5 C 2.392893 2.881084 2.498730 1.392964 0.000000 6 C 1.396299 2.493161 2.903748 2.394098 1.397095 7 H 3.299550 2.186715 1.124669 2.154161 3.398514 8 H 2.148570 1.124078 2.187801 3.291686 3.833861 9 H 2.112844 1.124999 2.181497 3.238416 3.447386 10 H 1.102814 2.205958 3.520008 3.803324 3.398399 11 H 3.791527 3.502689 2.208873 1.102022 2.159554 12 H 3.394628 3.975546 3.472016 2.170300 1.099314 13 H 2.175452 3.471179 3.997961 3.395462 2.172336 14 H 3.295540 2.190712 1.133736 2.115669 2.999799 15 C 3.734987 3.460038 2.950090 2.880075 3.811195 16 C 2.892239 3.162075 2.820976 2.194736 2.649864 17 C 2.139560 2.829207 3.205104 2.942576 2.983339 18 C 2.827443 2.993993 3.559009 3.832073 4.213081 19 O 3.688652 3.360794 3.400807 3.775863 4.572298 20 H 3.595311 4.009457 3.463448 2.399253 2.628780 21 H 2.409133 3.524026 4.070053 3.633398 3.256858 22 O 3.402860 3.576216 4.452170 4.919022 5.208902 23 O 4.804049 4.303221 3.462346 3.417175 4.557818 6 7 8 9 10 6 C 0.000000 7 H 3.845849 0.000000 8 H 3.392399 2.301737 0.000000 9 H 2.961080 2.921444 1.801419 0.000000 10 H 2.173642 4.176223 2.481908 2.574331 0.000000 11 H 3.385810 2.498063 4.172224 4.215058 4.876474 12 H 2.172087 4.312854 4.930861 4.474709 4.314444 13 H 1.099015 4.942374 4.309755 3.794890 2.518567 14 H 3.504748 1.800403 2.915033 2.291256 4.244300 15 C 4.182361 2.408965 3.287596 4.551273 4.424996 16 C 2.981702 2.863423 3.371845 4.249333 3.650023 17 C 2.614026 3.416030 2.890386 3.872485 2.543584 18 C 3.787926 3.404625 2.471056 4.008144 2.941444 19 O 4.541587 2.821281 2.762372 4.404627 4.074123 20 H 3.262964 3.596140 4.380911 5.028231 4.395229 21 H 2.613147 4.436439 3.682650 4.432979 2.516697 22 O 4.547372 4.295848 2.820351 4.399870 3.125125 23 O 5.168151 2.662350 4.122625 5.313336 5.563029 11 12 13 14 15 11 H 0.000000 12 H 2.496224 0.000000 13 H 4.296898 2.512605 0.000000 14 H 2.610466 3.829341 4.533637 0.000000 15 C 3.002010 4.530787 5.087809 3.980596 0.000000 16 C 2.556902 3.290166 3.769171 3.888180 1.486004 17 C 3.663475 3.767555 3.239943 4.302920 2.330327 18 C 4.506057 5.114854 4.479522 4.652348 2.280332 19 O 4.169986 5.446899 5.402588 4.447887 1.408514 20 H 2.435975 2.896594 3.890242 4.398343 2.245193 21 H 4.378681 3.863222 2.855327 5.103265 3.343524 22 O 5.664136 6.142298 5.113093 5.467502 3.406020 23 O 3.167859 5.166403 6.114736 4.294158 1.220434 16 17 18 19 20 16 C 0.000000 17 C 1.409350 0.000000 18 C 2.330375 1.492070 0.000000 19 O 2.358037 2.362300 1.410712 0.000000 20 H 1.089956 2.234890 3.344959 3.339269 0.000000 21 H 2.230025 1.093354 2.248368 3.342360 2.690869 22 O 3.538218 2.507244 1.219797 2.234619 4.528236 23 O 2.500620 3.538786 3.407424 2.233236 2.926689 21 22 23 21 H 0.000000 22 O 2.929723 0.000000 23 O 4.529843 4.436726 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 1.301104 1.384969 0.188681 2 6 0 0.958335 0.702556 1.471272 3 6 0 1.031136 -0.823384 1.401434 4 6 0 1.468164 -1.315923 0.076209 5 6 0 2.346469 -0.571784 -0.708128 6 6 0 2.267370 0.821740 -0.647236 7 1 0 0.039362 -1.269849 1.687672 8 1 0 -0.063800 1.026382 1.808806 9 1 0 1.683393 1.080110 2.244168 10 1 0 1.098438 2.468530 0.156754 11 1 0 1.347689 -2.393734 -0.119394 12 1 0 2.973081 -1.061934 -1.466813 13 1 0 2.834170 1.444275 -1.353649 14 1 0 1.773708 -1.208062 2.166918 15 6 0 -1.389674 -1.168126 -0.248979 16 6 0 -0.272938 -0.673721 -1.095544 17 6 0 -0.313027 0.734503 -1.055985 18 6 0 -1.484345 1.109931 -0.211389 19 8 0 -2.088956 -0.065975 0.280343 20 1 0 0.119005 -1.286120 -1.907549 21 1 0 0.023255 1.402503 -1.853552 22 8 0 -2.011220 2.161042 0.113376 23 8 0 -1.812807 -2.270901 0.058110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231901 0.8704281 0.6683591 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 469.8838807515 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001984 0.001543 -0.005654 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497872531415E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287763 0.000789595 0.002099803 2 6 0.000430401 0.002003400 -0.000591759 3 6 0.003320705 -0.006987545 0.005117142 4 6 -0.003945432 0.004384324 -0.005673927 5 6 -0.000093336 -0.002056297 0.000713507 6 6 0.000251915 0.000791769 0.000757283 7 1 -0.000694074 -0.000318282 -0.000128154 8 1 0.000217548 0.001101873 0.000186225 9 1 0.000463681 0.001002169 0.000886049 10 1 0.000008889 0.000467684 -0.000507086 11 1 0.001206035 0.000780671 0.002113781 12 1 -0.000166900 -0.000067813 -0.000129311 13 1 -0.000122560 -0.000083905 -0.000043468 14 1 -0.000158597 -0.002377947 -0.004169349 15 6 -0.000856086 0.000238714 -0.000507729 16 6 -0.000416307 0.000314101 0.001428154 17 6 0.001166819 -0.000901365 -0.001978079 18 6 -0.000583624 0.002031037 0.001625260 19 8 0.000185155 -0.001868338 -0.000455997 20 1 -0.001135461 0.000860012 -0.001497043 21 1 0.000116160 -0.000283133 -0.000324041 22 8 -0.000074822 -0.000436194 0.000693132 23 8 0.000592127 0.000615469 0.000385607 ------------------------------------------------------------------- Cartesian Forces: Max 0.006987545 RMS 0.001821960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005673833 RMS 0.000992461 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 18 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 --- -0.03739 0.00138 0.00601 0.01010 0.01158 Eigenvalues --- 0.01480 0.01608 0.01794 0.01955 0.02051 Eigenvalues --- 0.02273 0.02514 0.02734 0.03292 0.03623 Eigenvalues --- 0.04447 0.05286 0.05361 0.05890 0.06481 Eigenvalues --- 0.06735 0.07595 0.08653 0.08877 0.09360 Eigenvalues --- 0.10464 0.10489 0.11158 0.11764 0.11986 Eigenvalues --- 0.12955 0.13187 0.16227 0.18191 0.18310 Eigenvalues --- 0.20469 0.23056 0.25492 0.25907 0.30520 Eigenvalues --- 0.30825 0.32228 0.33210 0.34283 0.35182 Eigenvalues --- 0.35223 0.36212 0.36919 0.37566 0.38176 Eigenvalues --- 0.38712 0.41895 0.46625 0.48122 0.50570 Eigenvalues --- 0.55853 0.65945 0.72040 0.77720 0.88376 Eigenvalues --- 1.18823 1.20206 1.74459 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D69 1 -0.32511 -0.28186 0.25612 0.22444 -0.21880 D70 D60 D8 D53 D1 1 -0.20417 0.19596 0.18976 0.18448 -0.18137 RFO step: Lambda0=3.990464499D-05 Lambda=-9.21000274D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01676452 RMS(Int)= 0.00022978 Iteration 2 RMS(Cart)= 0.00025791 RMS(Int)= 0.00008709 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82084 -0.00062 0.00000 -0.00317 -0.00317 2.81767 R2 2.63862 0.00046 0.00000 0.00345 0.00341 2.64203 R3 2.08402 -0.00028 0.00000 0.00024 0.00024 2.08426 R4 2.88990 -0.00567 0.00000 -0.01503 -0.01503 2.87488 R5 2.12420 -0.00017 0.00000 0.00049 0.00049 2.12469 R6 2.12594 0.00029 0.00000 0.00159 0.00159 2.12753 R7 2.79642 0.00519 0.00000 0.02137 0.02138 2.81780 R8 2.12532 -0.00065 0.00000 0.00060 0.00060 2.12591 R9 2.14245 -0.00452 0.00000 -0.02601 -0.02601 2.11644 R10 2.63232 0.00039 0.00000 0.00196 0.00200 2.63432 R11 2.08252 0.00046 0.00000 -0.00153 -0.00144 2.08108 R12 4.14745 -0.00118 0.00000 0.00752 0.00756 4.15501 R13 4.53393 0.00073 0.00000 -0.00176 -0.00169 4.53224 R14 2.64013 -0.00075 0.00000 -0.00239 -0.00239 2.63773 R15 2.07740 0.00011 0.00000 0.00056 0.00056 2.07796 R16 2.07684 0.00015 0.00000 0.00088 0.00088 2.07772 R17 4.60333 0.00103 0.00000 0.06544 0.06530 4.66863 R18 2.80814 0.00027 0.00000 -0.00115 -0.00116 2.80698 R19 2.66171 0.00101 0.00000 0.00415 0.00413 2.66584 R20 2.30629 0.00085 0.00000 0.00030 0.00030 2.30659 R21 2.66329 0.00064 0.00000 0.00530 0.00531 2.66859 R22 2.05972 0.00112 0.00000 0.00392 0.00391 2.06363 R23 2.81960 -0.00150 0.00000 -0.00041 -0.00040 2.81921 R24 2.06614 0.00019 0.00000 0.00211 0.00211 2.06825 R25 2.66586 -0.00105 0.00000 -0.00529 -0.00529 2.66057 R26 2.30508 0.00015 0.00000 0.00109 0.00109 2.30617 A1 2.08162 0.00100 0.00000 -0.00199 -0.00208 2.07953 A2 2.01735 -0.00045 0.00000 0.00022 0.00018 2.01752 A3 2.10154 -0.00042 0.00000 -0.00525 -0.00527 2.09627 A4 1.98886 -0.00072 0.00000 -0.00606 -0.00605 1.98281 A5 1.91252 0.00102 0.00000 0.02050 0.02045 1.93296 A6 1.86386 0.00098 0.00000 0.01097 0.01094 1.87480 A7 1.92245 -0.00056 0.00000 -0.01186 -0.01186 1.91060 A8 1.91300 -0.00088 0.00000 -0.01015 -0.01015 1.90285 A9 1.85779 0.00026 0.00000 -0.00264 -0.00289 1.85490 A10 1.96825 0.00184 0.00000 0.01370 0.01371 1.98196 A11 1.92038 -0.00047 0.00000 0.00964 0.00968 1.93006 A12 1.91655 -0.00148 0.00000 -0.01608 -0.01604 1.90051 A13 1.93502 -0.00106 0.00000 -0.02038 -0.02038 1.91464 A14 1.87370 0.00052 0.00000 0.00524 0.00527 1.87897 A15 1.84528 0.00057 0.00000 0.00709 0.00713 1.85241 A16 2.10908 -0.00178 0.00000 -0.01334 -0.01339 2.09568 A17 2.04002 0.00021 0.00000 -0.01954 -0.01974 2.02029 A18 1.71777 -0.00079 0.00000 0.00423 0.00426 1.72203 A19 2.17761 -0.00055 0.00000 0.00580 0.00582 2.18342 A20 2.08457 0.00141 0.00000 0.02354 0.02328 2.10785 A21 1.61408 0.00105 0.00000 -0.00426 -0.00430 1.60978 A22 1.45289 0.00152 0.00000 -0.00058 -0.00061 1.45228 A23 1.67568 0.00023 0.00000 0.02972 0.02975 1.70543 A24 2.06304 -0.00073 0.00000 -0.00099 -0.00090 2.06214 A25 2.10577 0.00041 0.00000 0.00150 0.00144 2.10721 A26 2.10259 0.00036 0.00000 -0.00004 -0.00007 2.10252 A27 2.05739 0.00043 0.00000 0.00591 0.00591 2.06329 A28 2.10972 -0.00012 0.00000 -0.00555 -0.00554 2.10418 A29 2.10341 -0.00030 0.00000 -0.00026 -0.00027 2.10314 A30 1.90376 -0.00042 0.00000 0.00147 0.00145 1.90521 A31 2.35256 0.00041 0.00000 0.00309 0.00310 2.35565 A32 2.02680 0.00002 0.00000 -0.00460 -0.00459 2.02221 A33 1.76671 -0.00060 0.00000 0.00297 0.00287 1.76958 A34 1.87544 -0.00033 0.00000 -0.00425 -0.00414 1.87130 A35 1.87033 -0.00022 0.00000 -0.00217 -0.00217 1.86816 A36 2.10333 -0.00003 0.00000 -0.00750 -0.00747 2.09586 A37 2.20501 0.00032 0.00000 0.01298 0.01292 2.21794 A38 1.86464 0.00003 0.00000 -0.00038 -0.00047 1.86417 A39 2.19106 0.00041 0.00000 -0.00523 -0.00540 2.18567 A40 2.09514 -0.00001 0.00000 -0.00826 -0.00838 2.08676 A41 1.90078 0.00078 0.00000 0.00282 0.00281 1.90359 A42 2.35549 -0.00074 0.00000 -0.00598 -0.00602 2.34947 A43 2.02679 -0.00004 0.00000 0.00338 0.00334 2.03013 A44 1.88439 -0.00014 0.00000 -0.00112 -0.00113 1.88326 A45 1.46055 -0.00087 0.00000 -0.00088 -0.00096 1.45960 D1 -0.59264 0.00027 0.00000 -0.00541 -0.00543 -0.59807 D2 -2.75548 0.00074 0.00000 -0.00130 -0.00121 -2.75669 D3 1.52220 -0.00060 0.00000 -0.01425 -0.01433 1.50786 D4 2.97243 0.00007 0.00000 0.01286 0.01285 2.98528 D5 0.80959 0.00054 0.00000 0.01697 0.01707 0.82666 D6 -1.19592 -0.00080 0.00000 0.00402 0.00395 -1.19197 D7 0.60516 0.00030 0.00000 0.01241 0.01237 0.61753 D8 -2.70594 0.00036 0.00000 0.01301 0.01301 -2.69292 D9 -2.98065 0.00053 0.00000 -0.00537 -0.00537 -2.98603 D10 -0.00857 0.00059 0.00000 -0.00476 -0.00472 -0.01329 D11 0.02915 -0.00066 0.00000 0.00125 0.00136 0.03052 D12 -2.14117 -0.00026 0.00000 0.01060 0.01062 -2.13056 D13 2.11788 0.00019 0.00000 0.00577 0.00581 2.12369 D14 2.18662 -0.00028 0.00000 0.01460 0.01464 2.20126 D15 0.01630 0.00013 0.00000 0.02395 0.02389 0.04019 D16 -2.00784 0.00057 0.00000 0.01913 0.01909 -1.98875 D17 -2.05813 -0.00081 0.00000 -0.00153 -0.00144 -2.05956 D18 2.05473 -0.00041 0.00000 0.00782 0.00782 2.06255 D19 0.03060 0.00004 0.00000 0.00299 0.00301 0.03361 D20 0.54796 0.00024 0.00000 -0.00334 -0.00337 0.54459 D21 -2.92837 0.00001 0.00000 -0.02935 -0.02903 -2.95740 D22 -1.16263 -0.00010 0.00000 0.00220 0.00222 -1.16041 D23 -1.27315 0.00002 0.00000 0.00451 0.00460 -1.26855 D24 2.71023 0.00018 0.00000 0.00395 0.00381 2.71404 D25 -0.76610 -0.00006 0.00000 -0.02207 -0.02186 -0.78796 D26 0.99964 -0.00017 0.00000 0.00949 0.00940 1.00904 D27 0.88912 -0.00005 0.00000 0.01179 0.01177 0.90089 D28 -1.56534 0.00060 0.00000 0.00471 0.00458 -1.56077 D29 1.24151 0.00037 0.00000 -0.02131 -0.02109 1.22042 D30 3.00725 0.00026 0.00000 0.01025 0.01017 3.01742 D31 2.89673 0.00038 0.00000 0.01255 0.01254 2.90927 D32 -0.58691 0.00071 0.00000 0.01035 0.01025 -0.57666 D33 2.71827 0.00046 0.00000 0.00712 0.00700 2.72527 D34 2.89783 0.00120 0.00000 0.04536 0.04575 2.94358 D35 -0.08017 0.00094 0.00000 0.04213 0.04250 -0.03768 D36 1.18175 0.00014 0.00000 0.01051 0.01049 1.19224 D37 -1.79625 -0.00011 0.00000 0.00728 0.00723 -1.78902 D38 1.62499 0.00051 0.00000 0.01296 0.01291 1.63790 D39 -1.35301 0.00026 0.00000 0.00974 0.00965 -1.34336 D40 -0.83687 -0.00015 0.00000 -0.01402 -0.01409 -0.85096 D41 1.12129 -0.00076 0.00000 -0.01662 -0.01670 1.10459 D42 -2.96055 0.00157 0.00000 -0.00015 -0.00015 -2.96071 D43 -1.00239 0.00096 0.00000 -0.00275 -0.00276 -1.00515 D44 1.22916 -0.00005 0.00000 -0.02662 -0.02661 1.20254 D45 -3.09586 -0.00066 0.00000 -0.02922 -0.02922 -3.12508 D46 -0.01076 0.00043 0.00000 -0.00749 -0.00744 -0.01819 D47 -2.98348 0.00035 0.00000 -0.00756 -0.00755 -2.99103 D48 2.96755 0.00068 0.00000 -0.00412 -0.00404 2.96351 D49 -0.00517 0.00061 0.00000 -0.00419 -0.00415 -0.00933 D50 0.79686 -0.00027 0.00000 0.00746 0.00736 0.80422 D51 1.96794 -0.00109 0.00000 -0.01304 -0.01299 1.95495 D52 0.00590 -0.00040 0.00000 -0.00886 -0.00888 -0.00299 D53 -2.68891 -0.00063 0.00000 -0.01932 -0.01928 -2.70820 D54 -1.18670 -0.00035 0.00000 -0.01737 -0.01733 -1.20403 D55 3.13444 0.00034 0.00000 -0.01319 -0.01322 3.12121 D56 0.43963 0.00011 0.00000 -0.02365 -0.02362 0.41600 D57 0.01954 -0.00005 0.00000 -0.00098 -0.00094 0.01860 D58 -3.11174 -0.00064 0.00000 0.00239 0.00242 -3.10932 D59 -1.91406 0.00157 0.00000 0.01387 0.01393 -1.90014 D60 1.76510 0.00080 0.00000 0.04189 0.04192 1.80702 D61 -0.02736 0.00066 0.00000 0.01448 0.01448 -0.01289 D62 -2.63138 -0.00012 0.00000 0.04250 0.04246 -2.58892 D63 2.63387 0.00077 0.00000 0.01858 0.01863 2.65250 D64 0.02985 0.00000 0.00000 0.04660 0.04661 0.07647 D65 -1.41300 0.00035 0.00000 -0.00088 -0.00102 -1.41403 D66 2.26668 0.00025 0.00000 -0.00781 -0.00795 2.25872 D67 0.04031 -0.00069 0.00000 -0.01548 -0.01549 0.02481 D68 -3.08334 -0.00084 0.00000 -0.03197 -0.03197 -3.11531 D69 2.67972 0.00019 0.00000 -0.04072 -0.04068 2.63904 D70 -0.44393 0.00004 0.00000 -0.05721 -0.05715 -0.50108 D71 -0.03660 0.00044 0.00000 0.00995 0.00994 -0.02665 D72 3.09085 0.00055 0.00000 0.02284 0.02292 3.11377 Item Value Threshold Converged? Maximum Force 0.005674 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.080881 0.001800 NO RMS Displacement 0.016767 0.001200 NO Predicted change in Energy=-4.573825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443087 -1.000887 1.958542 2 6 0 0.735398 -0.489142 2.715184 3 6 0 0.691650 1.010068 2.969885 4 6 0 -0.541231 1.667351 2.448917 5 6 0 -1.743499 0.963064 2.406097 6 6 0 -1.693639 -0.410943 2.165361 7 1 0 1.600736 1.511557 2.536687 8 1 0 1.692568 -0.751743 2.186979 9 1 0 0.761830 -1.028609 3.703007 10 1 0 -0.374657 -2.048944 1.621832 11 1 0 -0.533073 2.768580 2.449407 12 1 0 -2.706305 1.494234 2.407628 13 1 0 -2.616940 -0.979444 1.983200 14 1 0 0.732612 1.191604 4.074285 15 6 0 1.211075 1.840326 0.161947 16 6 0 -0.191438 1.370568 0.298565 17 6 0 -0.186057 -0.022001 0.064224 18 6 0 1.224717 -0.403638 -0.235301 19 8 0 2.039743 0.740872 -0.145596 20 1 0 -1.019315 2.063013 0.132238 21 1 0 -1.006266 -0.589584 -0.386299 22 8 0 1.786908 -1.446655 -0.527474 23 8 0 1.769670 2.922816 0.239632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491046 0.000000 3 C 2.520789 1.521320 0.000000 4 C 2.714699 2.520146 1.491114 0.000000 5 C 2.397599 2.889527 2.500003 1.394024 0.000000 6 C 1.398102 2.491715 2.890698 2.393273 1.395828 7 H 3.289960 2.187113 1.124984 2.149417 3.391431 8 H 2.162239 1.124337 2.172270 3.303102 3.846444 9 H 2.120318 1.125841 2.167624 3.246368 3.453319 10 H 1.102942 2.204682 3.508819 3.810861 3.400146 11 H 3.802358 3.506053 2.205268 1.101260 2.174142 12 H 3.398450 3.984180 3.478023 2.172377 1.099609 13 H 2.174099 3.466175 3.984780 3.395731 2.171424 14 H 3.265831 2.161497 1.119970 2.119157 2.994362 15 C 3.746531 3.488798 2.973827 2.886300 3.812519 16 C 2.905624 3.187098 2.836504 2.198738 2.648895 17 C 2.147725 2.845152 3.205994 2.943946 2.979991 18 C 2.819791 2.992007 3.543436 3.822642 4.201804 19 O 3.691282 3.376138 3.405296 3.775087 4.568744 20 H 3.613157 4.032880 3.476828 2.398357 2.627691 21 H 2.446348 3.558466 4.087269 3.653555 3.278979 22 O 3.369252 3.540810 4.412096 4.896546 5.184241 23 O 4.821451 4.340453 3.503571 3.434733 4.569086 6 7 8 9 10 6 C 0.000000 7 H 3.832335 0.000000 8 H 3.403382 2.291998 0.000000 9 H 2.962296 2.918305 1.800352 0.000000 10 H 2.172139 4.173284 2.505102 2.581468 0.000000 11 H 3.396610 2.478077 4.173131 4.203205 4.890656 12 H 2.171148 4.309008 4.944004 4.480034 4.313719 13 H 1.099482 4.929526 4.320328 3.791601 2.510428 14 H 3.478339 1.794496 2.874028 2.251232 4.212092 15 C 4.185600 2.428851 3.324367 4.579488 4.446598 16 C 2.985853 2.870706 3.408781 4.272587 3.671195 17 C 2.615121 3.414308 2.927088 3.892620 2.563242 18 C 3.778893 3.390173 2.491485 4.014364 2.951944 19 O 4.539311 2.825124 2.790938 4.424462 4.090990 20 H 3.272424 3.598631 4.415781 5.047870 4.420709 21 H 2.648653 4.444670 3.732526 4.476754 2.561494 22 O 4.520871 4.263186 2.803579 4.372930 3.107190 23 O 5.178502 2.701232 4.159385 5.350183 5.588113 11 12 13 14 15 11 H 0.000000 12 H 2.519651 0.000000 13 H 4.313646 2.511416 0.000000 14 H 2.594039 3.833468 4.506172 0.000000 15 C 3.022612 4.528656 5.091342 3.994516 0.000000 16 C 2.587909 3.284509 3.774072 3.891267 1.485388 17 C 3.687392 3.760607 3.241660 4.289217 2.330191 18 C 4.512255 5.102933 4.473436 4.621633 2.278896 19 O 4.179117 5.441643 5.401477 4.440624 1.410699 20 H 2.470532 2.889090 3.903205 4.400947 2.241676 21 H 4.420679 3.877945 2.891503 5.108144 3.334912 22 O 5.657945 6.119854 5.090741 5.408154 3.407511 23 O 3.195234 5.174495 6.124542 4.333260 1.220593 16 17 18 19 20 16 C 0.000000 17 C 1.412160 0.000000 18 C 2.332019 1.491859 0.000000 19 O 2.360501 2.362241 1.407912 0.000000 20 H 1.092028 2.246381 3.354867 3.344112 0.000000 21 H 2.230512 1.094470 2.243805 3.332599 2.702836 22 O 3.540189 2.504463 1.220372 2.234956 4.541792 23 O 2.501777 3.539432 3.404090 2.232088 2.920485 21 22 23 21 H 0.000000 22 O 2.925119 0.000000 23 O 4.520460 4.436330 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 1.323016 1.369406 0.161240 2 6 0 0.980641 0.725566 1.461804 3 6 0 1.025325 -0.794509 1.419505 4 6 0 1.442939 -1.341878 0.096853 5 6 0 2.328847 -0.626272 -0.707122 6 6 0 2.275912 0.767956 -0.666368 7 1 0 0.029124 -1.227784 1.711816 8 1 0 -0.031659 1.060945 1.818039 9 1 0 1.721708 1.093408 2.225367 10 1 0 1.153017 2.457919 0.109079 11 1 0 1.315503 -2.427961 -0.033368 12 1 0 2.942253 -1.139078 -1.462041 13 1 0 2.853590 1.369521 -1.382797 14 1 0 1.758896 -1.157140 2.184165 15 6 0 -1.417724 -1.153632 -0.237657 16 6 0 -0.291123 -0.696712 -1.091104 17 6 0 -0.306462 0.715279 -1.075547 18 6 0 -1.459815 1.124825 -0.222498 19 8 0 -2.091360 -0.028139 0.281528 20 1 0 0.091443 -1.342286 -1.884453 21 1 0 0.009161 1.359238 -1.902325 22 8 0 -1.943049 2.195224 0.109222 23 8 0 -1.872138 -2.240455 0.081984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196253 0.8699014 0.6690333 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 469.6694606114 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.008204 -0.001602 0.009251 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) = -0.499314640668E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001676105 0.000525930 0.001705847 2 6 0.001576360 0.000857221 -0.001905236 3 6 -0.001825224 0.001330197 -0.003399177 4 6 0.001593105 -0.002201665 -0.001194110 5 6 0.001330717 0.000613157 0.000935042 6 6 0.000983819 -0.000970301 -0.000815612 7 1 0.000009252 -0.001015244 -0.000209387 8 1 -0.000981881 -0.000672716 -0.001084667 9 1 -0.000296663 -0.000443023 -0.000066460 10 1 0.000308051 0.000844584 -0.001382566 11 1 -0.000402864 0.000314087 0.000041317 12 1 0.000069745 -0.000090303 0.000020828 13 1 -0.000092528 0.000155002 -0.000149546 14 1 -0.000220857 0.001109825 0.003785178 15 6 0.000723359 0.000141033 -0.000193080 16 6 -0.000438330 -0.000618495 0.002543070 17 6 0.000515397 0.001479256 -0.001972059 18 6 -0.000837905 -0.000069301 0.002174700 19 8 -0.000065674 -0.000267602 -0.000044178 20 1 -0.000411635 -0.000992826 -0.001699551 21 1 0.000061749 -0.000492561 0.002190206 22 8 0.000074414 0.000201376 0.000102545 23 8 0.000003699 0.000262367 0.000616895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003785178 RMS 0.001177047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005125046 RMS 0.001057811 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 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03839 -0.00279 0.00319 0.01056 0.01245 Eigenvalues --- 0.01484 0.01525 0.01783 0.01957 0.02036 Eigenvalues --- 0.02327 0.02446 0.02709 0.03286 0.03782 Eigenvalues --- 0.04442 0.05306 0.05599 0.05868 0.06567 Eigenvalues --- 0.06784 0.07560 0.08643 0.08850 0.09369 Eigenvalues --- 0.10403 0.10638 0.11170 0.11779 0.11980 Eigenvalues --- 0.12955 0.13616 0.16304 0.18224 0.18328 Eigenvalues --- 0.20479 0.23178 0.25796 0.26187 0.30524 Eigenvalues --- 0.30836 0.32228 0.33222 0.34346 0.35178 Eigenvalues --- 0.35259 0.36210 0.36915 0.37567 0.38226 Eigenvalues --- 0.38761 0.41901 0.46631 0.48118 0.50557 Eigenvalues --- 0.55894 0.65892 0.72050 0.77727 0.88385 Eigenvalues --- 1.18824 1.20213 1.75340 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D69 D7 1 -0.31138 -0.26802 0.26391 -0.23214 0.22715 D70 D60 D8 D1 D53 1 -0.22310 0.20759 0.18683 -0.18292 0.17881 RFO step: Lambda0=1.553565305D-06 Lambda=-2.87688742D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.05730689 RMS(Int)= 0.00228500 Iteration 2 RMS(Cart)= 0.00253438 RMS(Int)= 0.00028040 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00028038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81767 -0.00069 0.00000 0.00361 0.00356 2.82122 R2 2.64203 -0.00213 0.00000 -0.00501 -0.00504 2.63699 R3 2.08426 -0.00036 0.00000 0.00159 0.00159 2.08585 R4 2.87488 0.00091 0.00000 0.00422 0.00422 2.87909 R5 2.12469 -0.00017 0.00000 -0.00376 -0.00376 2.12093 R6 2.12753 0.00015 0.00000 0.00227 0.00227 2.12980 R7 2.81780 -0.00218 0.00000 -0.01014 -0.01010 2.80770 R8 2.12591 -0.00036 0.00000 -0.00270 -0.00270 2.12321 R9 2.11644 0.00390 0.00000 0.02362 0.02362 2.14006 R10 2.63432 -0.00118 0.00000 -0.00866 -0.00862 2.62570 R11 2.08108 0.00053 0.00000 0.00641 0.00674 2.08782 R12 4.15501 -0.00513 0.00000 0.10646 0.10623 4.26124 R13 4.53224 -0.00038 0.00000 0.09203 0.09227 4.62451 R14 2.63773 -0.00059 0.00000 0.00321 0.00322 2.64095 R15 2.07796 -0.00010 0.00000 -0.00011 -0.00011 2.07785 R16 2.07772 0.00002 0.00000 -0.00005 -0.00005 2.07767 R17 4.66863 0.00124 0.00000 0.22915 0.22891 4.89753 R18 2.80698 0.00037 0.00000 -0.00763 -0.00750 2.79948 R19 2.66584 -0.00012 0.00000 0.00733 0.00733 2.67316 R20 2.30659 0.00027 0.00000 0.00058 0.00058 2.30717 R21 2.66859 -0.00137 0.00000 -0.00374 -0.00365 2.66494 R22 2.06363 0.00074 0.00000 -0.00464 -0.00445 2.05918 R23 2.81921 -0.00086 0.00000 0.00524 0.00516 2.82436 R24 2.06825 -0.00069 0.00000 0.00008 0.00008 2.06833 R25 2.66057 0.00006 0.00000 -0.00287 -0.00300 2.65757 R26 2.30617 -0.00016 0.00000 0.00020 0.00020 2.30637 A1 2.07953 0.00057 0.00000 -0.00321 -0.00349 2.07604 A2 2.01752 -0.00006 0.00000 -0.00678 -0.00678 2.01074 A3 2.09627 -0.00020 0.00000 -0.00060 -0.00069 2.09557 A4 1.98281 0.00024 0.00000 0.00627 0.00619 1.98900 A5 1.93296 -0.00088 0.00000 -0.01445 -0.01451 1.91845 A6 1.87480 -0.00064 0.00000 -0.00668 -0.00678 1.86803 A7 1.91060 0.00057 0.00000 0.02052 0.02051 1.93110 A8 1.90285 0.00052 0.00000 0.00722 0.00731 1.91016 A9 1.85490 0.00018 0.00000 -0.01463 -0.01482 1.84008 A10 1.98196 -0.00141 0.00000 -0.01011 -0.01016 1.97180 A11 1.93006 -0.00057 0.00000 -0.01517 -0.01521 1.91485 A12 1.90051 0.00126 0.00000 0.02129 0.02134 1.92185 A13 1.91464 0.00063 0.00000 0.00344 0.00319 1.91783 A14 1.87897 0.00032 0.00000 0.00881 0.00883 1.88779 A15 1.85241 -0.00012 0.00000 -0.00720 -0.00711 1.84530 A16 2.09568 0.00106 0.00000 0.01812 0.01763 2.11332 A17 2.02029 0.00035 0.00000 -0.00402 -0.00405 2.01624 A18 1.72203 -0.00261 0.00000 -0.01128 -0.01031 1.71172 A19 2.18342 -0.00230 0.00000 -0.01324 -0.01420 2.16922 A20 2.10785 -0.00100 0.00000 -0.00816 -0.00783 2.10002 A21 1.60978 0.00054 0.00000 -0.04189 -0.04226 1.56751 A22 1.45228 -0.00002 0.00000 -0.07484 -0.07467 1.37761 A23 1.70543 0.00090 0.00000 0.03824 0.03818 1.74361 A24 2.06214 0.00041 0.00000 0.00346 0.00358 2.06572 A25 2.10721 0.00001 0.00000 0.00622 0.00613 2.11334 A26 2.10252 -0.00054 0.00000 -0.00833 -0.00840 2.09412 A27 2.06329 -0.00090 0.00000 -0.00515 -0.00510 2.05819 A28 2.10418 0.00046 0.00000 0.00134 0.00131 2.10548 A29 2.10314 0.00025 0.00000 0.00234 0.00230 2.10544 A30 1.90521 -0.00063 0.00000 -0.00746 -0.00760 1.89761 A31 2.35565 0.00004 0.00000 0.00811 0.00817 2.36383 A32 2.02221 0.00060 0.00000 -0.00059 -0.00052 2.02169 A33 1.76958 -0.00069 0.00000 -0.03004 -0.03026 1.73931 A34 1.87130 -0.00256 0.00000 -0.00543 -0.00487 1.86644 A35 1.86816 0.00061 0.00000 0.00962 0.00929 1.87746 A36 2.09586 0.00003 0.00000 0.03215 0.03271 2.12857 A37 2.21794 -0.00018 0.00000 -0.02488 -0.02576 2.19218 A38 1.86417 -0.00016 0.00000 -0.00350 -0.00393 1.86024 A39 2.18567 0.00042 0.00000 -0.01160 -0.01159 2.17407 A40 2.08676 0.00046 0.00000 0.00008 -0.00002 2.08674 A41 1.90359 0.00035 0.00000 -0.00175 -0.00233 1.90125 A42 2.34947 0.00001 0.00000 0.00075 0.00088 2.35035 A43 2.03013 -0.00036 0.00000 0.00103 0.00116 2.03128 A44 1.88326 -0.00016 0.00000 0.00489 0.00429 1.88755 A45 1.45960 -0.00212 0.00000 -0.02021 -0.02052 1.43907 D1 -0.59807 0.00003 0.00000 -0.01937 -0.01950 -0.61757 D2 -2.75669 -0.00022 0.00000 -0.03995 -0.03990 -2.79659 D3 1.50786 0.00039 0.00000 -0.01102 -0.01116 1.49670 D4 2.98528 -0.00065 0.00000 0.00527 0.00516 2.99044 D5 0.82666 -0.00090 0.00000 -0.01531 -0.01524 0.81142 D6 -1.19197 -0.00029 0.00000 0.01362 0.01349 -1.17848 D7 0.61753 0.00048 0.00000 0.00379 0.00375 0.62128 D8 -2.69292 -0.00074 0.00000 -0.00577 -0.00570 -2.69862 D9 -2.98603 0.00124 0.00000 -0.02360 -0.02372 -3.00975 D10 -0.01329 0.00002 0.00000 -0.03316 -0.03318 -0.04647 D11 0.03052 -0.00062 0.00000 0.03385 0.03378 0.06429 D12 -2.13056 0.00004 0.00000 0.04861 0.04847 -2.08209 D13 2.12369 -0.00024 0.00000 0.05340 0.05338 2.17707 D14 2.20126 -0.00117 0.00000 0.03529 0.03528 2.23654 D15 0.04019 -0.00050 0.00000 0.05005 0.04997 0.09016 D16 -1.98875 -0.00078 0.00000 0.05484 0.05488 -1.93386 D17 -2.05956 -0.00034 0.00000 0.03321 0.03319 -2.02637 D18 2.06255 0.00032 0.00000 0.04796 0.04788 2.11043 D19 0.03361 0.00004 0.00000 0.05276 0.05279 0.08640 D20 0.54459 0.00032 0.00000 -0.03650 -0.03648 0.50811 D21 -2.95740 0.00128 0.00000 -0.02113 -0.02104 -2.97844 D22 -1.16041 0.00101 0.00000 0.01548 0.01598 -1.14443 D23 -1.26855 0.00120 0.00000 0.06610 0.06568 -1.20287 D24 2.71404 -0.00097 0.00000 -0.06116 -0.06120 2.65284 D25 -0.78796 -0.00002 0.00000 -0.04579 -0.04576 -0.83372 D26 1.00904 -0.00028 0.00000 -0.00917 -0.00874 1.00030 D27 0.90089 -0.00009 0.00000 0.04145 0.04097 0.94186 D28 -1.56077 -0.00061 0.00000 -0.06308 -0.06311 -1.62388 D29 1.22042 0.00035 0.00000 -0.04771 -0.04767 1.17275 D30 3.01742 0.00009 0.00000 -0.01110 -0.01065 3.00677 D31 2.90927 0.00027 0.00000 0.03952 0.03906 2.94833 D32 -0.57666 0.00004 0.00000 0.02190 0.02207 -0.55459 D33 2.72527 0.00096 0.00000 0.01317 0.01329 2.73856 D34 2.94358 -0.00127 0.00000 0.00452 0.00476 2.94834 D35 -0.03768 -0.00036 0.00000 -0.00422 -0.00401 -0.04169 D36 1.19224 -0.00251 0.00000 -0.01349 -0.01329 1.17895 D37 -1.78902 -0.00159 0.00000 -0.02222 -0.02206 -1.81108 D38 1.63790 -0.00241 0.00000 -0.03617 -0.03654 1.60136 D39 -1.34336 -0.00149 0.00000 -0.04491 -0.04531 -1.38867 D40 -0.85096 0.00027 0.00000 -0.05480 -0.05485 -0.90582 D41 1.10459 -0.00022 0.00000 -0.05855 -0.05854 1.04606 D42 -2.96071 -0.00057 0.00000 -0.06334 -0.06393 -3.02464 D43 -1.00515 -0.00106 0.00000 -0.06709 -0.06762 -1.07277 D44 1.20254 0.00024 0.00000 -0.05231 -0.05222 1.15032 D45 -3.12508 -0.00025 0.00000 -0.05606 -0.05590 3.10220 D46 -0.01819 -0.00094 0.00000 -0.01101 -0.01086 -0.02906 D47 -2.99103 0.00026 0.00000 -0.00135 -0.00131 -2.99234 D48 2.96351 -0.00180 0.00000 -0.00091 -0.00081 2.96270 D49 -0.00933 -0.00060 0.00000 0.00874 0.00874 -0.00059 D50 0.80422 -0.00094 0.00000 0.05989 0.06009 0.86432 D51 1.95495 -0.00248 0.00000 -0.01323 -0.01290 1.94205 D52 -0.00299 0.00042 0.00000 0.00186 0.00182 -0.00117 D53 -2.70820 -0.00046 0.00000 -0.02413 -0.02497 -2.73316 D54 -1.20403 -0.00165 0.00000 -0.00862 -0.00816 -1.21219 D55 3.12121 0.00124 0.00000 0.00647 0.00656 3.12777 D56 0.41600 0.00037 0.00000 -0.01952 -0.02023 0.39578 D57 0.01860 -0.00058 0.00000 -0.03895 -0.03907 -0.02047 D58 -3.10932 -0.00122 0.00000 -0.04269 -0.04288 3.13099 D59 -1.90014 0.00150 0.00000 0.06591 0.06606 -1.83407 D60 1.80702 0.00012 0.00000 0.09147 0.09167 1.89869 D61 -0.01289 -0.00010 0.00000 0.03379 0.03376 0.02088 D62 -2.58892 -0.00148 0.00000 0.05935 0.05937 -2.52954 D63 2.65250 0.00095 0.00000 0.08183 0.08141 2.73391 D64 0.07647 -0.00043 0.00000 0.10739 0.10702 0.18349 D65 -1.41403 -0.00031 0.00000 0.03999 0.03922 -1.37481 D66 2.25872 -0.00160 0.00000 -0.00552 -0.00610 2.25262 D67 0.02481 -0.00025 0.00000 -0.05909 -0.05895 -0.03414 D68 -3.11531 -0.00044 0.00000 -0.08876 -0.08862 3.07926 D69 2.63904 0.00104 0.00000 -0.08734 -0.08740 2.55164 D70 -0.50108 0.00084 0.00000 -0.11701 -0.11707 -0.61815 D71 -0.02665 0.00050 0.00000 0.06007 0.06017 0.03352 D72 3.11377 0.00066 0.00000 0.08363 0.08372 -3.08569 Item Value Threshold Converged? Maximum Force 0.005125 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.334498 0.001800 NO RMS Displacement 0.058121 0.001200 NO Predicted change in Energy=-7.792029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467504 -0.979000 1.919720 2 6 0 0.719100 -0.502693 2.690391 3 6 0 0.716137 0.995409 2.967681 4 6 0 -0.516716 1.671613 2.487743 5 6 0 -1.727336 0.993017 2.420631 6 6 0 -1.705936 -0.377127 2.146148 7 1 0 1.619760 1.469626 2.497616 8 1 0 1.663273 -0.805965 2.164814 9 1 0 0.725756 -1.065014 3.667110 10 1 0 -0.416323 -2.027372 1.578204 11 1 0 -0.497249 2.775801 2.519828 12 1 0 -2.683768 1.535199 2.437484 13 1 0 -2.639093 -0.923057 1.946196 14 1 0 0.813051 1.185812 4.079815 15 6 0 1.159450 1.867401 0.131451 16 6 0 -0.218240 1.342614 0.276977 17 6 0 -0.166490 -0.051732 0.072377 18 6 0 1.267463 -0.393866 -0.173619 19 8 0 2.028093 0.788893 -0.157178 20 1 0 -1.094350 1.973409 0.128937 21 1 0 -0.952568 -0.637524 -0.414335 22 8 0 1.883545 -1.432485 -0.350465 23 8 0 1.681343 2.969504 0.191423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492928 0.000000 3 C 2.529332 1.523551 0.000000 4 C 2.711241 2.509166 1.485772 0.000000 5 C 2.393103 2.880099 2.503963 1.389460 0.000000 6 C 1.395434 2.488527 2.902621 2.393380 1.397531 7 H 3.269007 2.176785 1.123556 2.146025 3.381736 8 H 2.151795 1.122349 2.187832 3.315875 3.846818 9 H 2.117697 1.127044 2.175922 3.228586 3.436111 10 H 1.103783 2.202452 3.514302 3.810490 3.398704 11 H 3.802571 3.501017 2.200607 1.104825 2.168242 12 H 3.391328 3.974478 3.483078 2.171923 1.099548 13 H 2.172471 3.465255 3.997688 3.395596 2.174334 14 H 3.315455 2.188692 1.132470 2.130488 3.040334 15 C 3.734553 3.515598 3.000183 2.898271 3.786612 16 C 2.854931 3.179361 2.869408 2.254954 2.644777 17 C 2.088806 2.800292 3.202861 2.987737 3.006998 18 C 2.781108 2.918065 3.478766 3.812132 4.197904 19 O 3.696885 3.389736 3.395383 3.775030 4.559607 20 H 3.509495 3.997590 3.506110 2.447183 2.571712 21 H 2.408258 3.528736 4.109633 3.734185 3.360947 22 O 3.299518 3.386334 4.274062 4.842738 5.157567 23 O 4.816144 4.384850 3.540661 3.433521 4.527136 6 7 8 9 10 6 C 0.000000 7 H 3.820246 0.000000 8 H 3.396442 2.300210 0.000000 9 H 2.949515 2.931102 1.789675 0.000000 10 H 2.170017 4.149693 2.482069 2.567880 0.000000 11 H 3.397280 2.487632 4.197968 4.190925 4.895271 12 H 2.167492 4.304447 4.944912 4.460710 4.309476 13 H 1.099456 4.915977 4.309508 3.782050 2.509111 14 H 3.539370 1.798523 2.890896 2.290013 4.253701 15 C 4.160210 2.443123 3.396364 4.613896 4.443581 16 C 2.943561 2.885414 3.423508 4.263895 3.617905 17 C 2.603133 3.374464 2.880137 3.839915 2.496614 18 C 3.771300 3.276006 2.407231 3.936379 2.927860 19 O 4.539591 2.770933 2.840477 4.445023 4.113158 20 H 3.157245 3.637421 4.412957 5.006342 4.308868 21 H 2.681687 4.420002 3.677364 4.433702 2.487860 22 O 4.497914 4.074727 2.601476 4.197192 3.059909 23 O 5.147285 2.751718 4.260136 5.410257 5.593937 11 12 13 14 15 11 H 0.000000 12 H 2.515301 0.000000 13 H 4.312552 2.507266 0.000000 14 H 2.584282 3.879055 4.573506 0.000000 15 C 3.045355 4.494271 5.050633 4.021708 0.000000 16 C 2.676239 3.283856 3.712155 3.943314 1.481421 17 C 3.754246 3.801153 3.222448 4.307038 2.333384 18 C 4.518369 5.113842 4.476030 4.559997 2.284308 19 O 4.182286 5.430550 5.397924 4.425606 1.414577 20 H 2.591663 2.836841 3.752090 4.457345 2.256293 21 H 4.524093 3.981288 2.915135 5.161332 3.321619 22 O 5.622850 6.118836 5.097885 5.256313 3.412596 23 O 3.194566 5.114314 6.074326 4.365213 1.220901 16 17 18 19 20 16 C 0.000000 17 C 1.410227 0.000000 18 C 2.329316 1.494588 0.000000 19 O 2.353955 2.361258 1.406324 0.000000 20 H 1.089673 2.228299 3.357632 3.351803 0.000000 21 H 2.222183 1.094513 2.246297 3.314383 2.670621 22 O 3.537281 2.507572 1.220476 2.234452 4.549483 23 O 2.502500 3.543519 3.408344 2.235357 2.949675 21 22 23 21 H 0.000000 22 O 2.946112 0.000000 23 O 4.507225 4.439824 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 1.327057 1.348635 0.045006 2 6 0 0.971553 0.818989 1.394793 3 6 0 0.978315 -0.701925 1.484138 4 6 0 1.424100 -1.354806 0.226147 5 6 0 2.314279 -0.723055 -0.633545 6 6 0 2.280345 0.671591 -0.716630 7 1 0 -0.045956 -1.069718 1.763380 8 1 0 -0.021819 1.229904 1.717327 9 1 0 1.721261 1.240921 2.122899 10 1 0 1.184619 2.435315 -0.086047 11 1 0 1.293319 -2.451150 0.186579 12 1 0 2.930169 -1.300677 -1.337846 13 1 0 2.865694 1.201632 -1.481630 14 1 0 1.664164 -1.039922 2.319517 15 6 0 -1.427913 -1.155420 -0.249503 16 6 0 -0.290914 -0.711996 -1.089276 17 6 0 -0.294242 0.698184 -1.100163 18 6 0 -1.431544 1.128813 -0.231317 19 8 0 -2.104427 -0.013095 0.238811 20 1 0 0.141930 -1.351296 -1.858255 21 1 0 -0.007912 1.313212 -1.959067 22 8 0 -1.857279 2.206002 0.153359 23 8 0 -1.892254 -2.233192 0.087236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181830 0.8791585 0.6748592 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 470.3391090074 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.018739 0.002882 0.007204 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490876324110E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-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 0.002274796 -0.002511740 0.002043190 2 6 0.000553661 -0.001089170 0.003002119 3 6 0.000792400 -0.002738339 0.000332942 4 6 0.000068567 0.003286724 -0.002007844 5 6 -0.001056780 -0.002285877 0.001688904 6 6 -0.002909553 0.001658295 -0.000394397 7 1 0.000735608 0.000513197 -0.000372779 8 1 0.001251264 0.001355293 -0.000737866 9 1 -0.000641514 0.001058096 0.000348644 10 1 0.000183073 0.000203136 -0.000497470 11 1 -0.000091859 -0.001624371 -0.001684020 12 1 0.000223804 0.000656779 -0.000116293 13 1 -0.000205984 0.000281158 0.000359573 14 1 -0.001577580 -0.001947409 -0.004098810 15 6 0.000266101 -0.001215175 -0.001120707 16 6 -0.000923952 0.002419885 0.003829945 17 6 0.001400482 0.000209957 -0.001864368 18 6 -0.000527961 0.001119564 0.000816086 19 8 0.000810564 0.000959960 0.001633735 20 1 0.000492212 0.001897329 -0.001405240 21 1 -0.000457163 -0.001321648 0.001613075 22 8 -0.000206106 0.000258889 -0.001666146 23 8 -0.000454080 -0.001144533 0.000297727 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098810 RMS 0.001508209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004487633 RMS 0.000970959 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03852 0.00142 0.00511 0.01056 0.01287 Eigenvalues --- 0.01485 0.01526 0.01802 0.01959 0.02036 Eigenvalues --- 0.02329 0.02517 0.02756 0.03283 0.03783 Eigenvalues --- 0.04456 0.05314 0.05674 0.05870 0.06524 Eigenvalues --- 0.06822 0.07516 0.08604 0.08853 0.09361 Eigenvalues --- 0.10311 0.10747 0.11167 0.11787 0.11992 Eigenvalues --- 0.12962 0.13886 0.16374 0.18254 0.18317 Eigenvalues --- 0.20519 0.23252 0.25796 0.26412 0.30476 Eigenvalues --- 0.30838 0.32246 0.33203 0.34357 0.35160 Eigenvalues --- 0.35258 0.36230 0.36914 0.37550 0.38230 Eigenvalues --- 0.38792 0.41910 0.46676 0.48121 0.50535 Eigenvalues --- 0.55946 0.65827 0.72152 0.77716 0.88478 Eigenvalues --- 1.18826 1.20241 1.75579 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D69 1 -0.32033 -0.27091 0.25373 0.22535 -0.22215 D70 D60 D53 D8 D1 1 -0.20997 0.19535 0.18683 0.18584 -0.18089 RFO step: Lambda0=2.401933662D-05 Lambda=-1.76978118D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04315799 RMS(Int)= 0.00099696 Iteration 2 RMS(Cart)= 0.00137059 RMS(Int)= 0.00016396 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00016396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82122 0.00042 0.00000 -0.00249 -0.00251 2.81871 R2 2.63699 0.00393 0.00000 0.00283 0.00284 2.63983 R3 2.08585 -0.00003 0.00000 -0.00180 -0.00180 2.08404 R4 2.87909 -0.00203 0.00000 -0.00136 -0.00139 2.87771 R5 2.12093 0.00103 0.00000 0.00342 0.00342 2.12435 R6 2.12980 -0.00023 0.00000 -0.00252 -0.00252 2.12728 R7 2.80770 0.00104 0.00000 0.00240 0.00241 2.81011 R8 2.12321 0.00096 0.00000 0.00186 0.00186 2.12507 R9 2.14006 -0.00449 0.00000 -0.01136 -0.01136 2.12870 R10 2.62570 0.00139 0.00000 0.00702 0.00704 2.63274 R11 2.08782 -0.00105 0.00000 -0.00445 -0.00433 2.08349 R12 4.26124 -0.00120 0.00000 -0.09641 -0.09651 4.16473 R13 4.62451 0.00070 0.00000 -0.05677 -0.05665 4.56785 R14 2.64095 0.00033 0.00000 -0.00215 -0.00212 2.63883 R15 2.07785 0.00013 0.00000 -0.00008 -0.00008 2.07776 R16 2.07767 -0.00003 0.00000 -0.00015 -0.00015 2.07753 R17 4.89753 -0.00186 0.00000 -0.16493 -0.16504 4.73250 R18 2.79948 -0.00044 0.00000 0.00732 0.00741 2.80689 R19 2.67316 -0.00150 0.00000 -0.00633 -0.00637 2.66679 R20 2.30717 -0.00121 0.00000 -0.00050 -0.00050 2.30666 R21 2.66494 0.00056 0.00000 0.00170 0.00180 2.66674 R22 2.05918 0.00040 0.00000 0.00331 0.00336 2.06254 R23 2.82436 -0.00002 0.00000 -0.00557 -0.00560 2.81876 R24 2.06833 0.00032 0.00000 -0.00119 -0.00119 2.06714 R25 2.65757 -0.00016 0.00000 0.00427 0.00416 2.66172 R26 2.30637 -0.00008 0.00000 -0.00019 -0.00019 2.30618 A1 2.07604 -0.00042 0.00000 0.00616 0.00590 2.08194 A2 2.01074 0.00022 0.00000 0.00649 0.00634 2.01708 A3 2.09557 0.00038 0.00000 0.00255 0.00234 2.09792 A4 1.98900 -0.00074 0.00000 -0.00491 -0.00503 1.98397 A5 1.91845 0.00124 0.00000 0.00550 0.00547 1.92392 A6 1.86803 0.00036 0.00000 0.00278 0.00277 1.87079 A7 1.93110 -0.00092 0.00000 -0.01303 -0.01304 1.91806 A8 1.91016 -0.00051 0.00000 -0.00082 -0.00074 1.90942 A9 1.84008 0.00070 0.00000 0.01240 0.01236 1.85244 A10 1.97180 0.00284 0.00000 0.00560 0.00550 1.97729 A11 1.91485 -0.00010 0.00000 0.00604 0.00602 1.92088 A12 1.92185 -0.00202 0.00000 -0.01073 -0.01070 1.91115 A13 1.91783 -0.00087 0.00000 0.00239 0.00234 1.92017 A14 1.88779 -0.00088 0.00000 -0.00914 -0.00911 1.87868 A15 1.84530 0.00088 0.00000 0.00559 0.00561 1.85092 A16 2.11332 -0.00197 0.00000 -0.01142 -0.01187 2.10145 A17 2.01624 0.00125 0.00000 0.00774 0.00783 2.02407 A18 1.71172 -0.00013 0.00000 0.01348 0.01390 1.72562 A19 2.16922 -0.00003 0.00000 0.01748 0.01706 2.18628 A20 2.10002 0.00049 0.00000 -0.00131 -0.00110 2.09892 A21 1.56751 0.00178 0.00000 0.03267 0.03255 1.60007 A22 1.37761 0.00189 0.00000 0.05192 0.05192 1.42953 A23 1.74361 -0.00116 0.00000 -0.03375 -0.03371 1.70990 A24 2.06572 0.00039 0.00000 -0.00361 -0.00355 2.06217 A25 2.11334 -0.00101 0.00000 -0.00319 -0.00324 2.11011 A26 2.09412 0.00067 0.00000 0.00567 0.00563 2.09975 A27 2.05819 0.00011 0.00000 0.00141 0.00147 2.05966 A28 2.10548 0.00051 0.00000 0.00127 0.00124 2.10672 A29 2.10544 -0.00048 0.00000 -0.00184 -0.00188 2.10357 A30 1.89761 0.00117 0.00000 0.00512 0.00511 1.90272 A31 2.36383 -0.00057 0.00000 -0.00798 -0.00798 2.35585 A32 2.02169 -0.00060 0.00000 0.00286 0.00286 2.02455 A33 1.73931 -0.00052 0.00000 0.01849 0.01847 1.75778 A34 1.86644 0.00004 0.00000 0.00799 0.00819 1.87463 A35 1.87746 -0.00031 0.00000 -0.00654 -0.00679 1.87067 A36 2.12857 -0.00016 0.00000 -0.02293 -0.02291 2.10566 A37 2.19218 0.00027 0.00000 0.01065 0.00983 2.20201 A38 1.86024 -0.00088 0.00000 0.00378 0.00356 1.86380 A39 2.17407 0.00075 0.00000 0.01140 0.01122 2.18529 A40 2.08674 0.00015 0.00000 0.00452 0.00422 2.09096 A41 1.90125 0.00098 0.00000 0.00211 0.00182 1.90307 A42 2.35035 -0.00038 0.00000 0.00129 0.00130 2.35165 A43 2.03128 -0.00060 0.00000 -0.00283 -0.00282 2.02846 A44 1.88755 -0.00093 0.00000 -0.00278 -0.00308 1.88447 A45 1.43907 -0.00106 0.00000 0.00046 0.00030 1.43937 D1 -0.61757 0.00037 0.00000 0.02259 0.02254 -0.59503 D2 -2.79659 0.00115 0.00000 0.03921 0.03924 -2.75735 D3 1.49670 -0.00048 0.00000 0.02044 0.02040 1.51710 D4 2.99044 -0.00013 0.00000 -0.01088 -0.01097 2.97947 D5 0.81142 0.00065 0.00000 0.00574 0.00573 0.81715 D6 -1.17848 -0.00098 0.00000 -0.01303 -0.01311 -1.19158 D7 0.62128 -0.00064 0.00000 -0.00409 -0.00414 0.61714 D8 -2.69862 0.00017 0.00000 0.00093 0.00095 -2.69768 D9 -3.00975 -0.00017 0.00000 0.03216 0.03208 -2.97767 D10 -0.04647 0.00064 0.00000 0.03719 0.03717 -0.00930 D11 0.06429 0.00014 0.00000 -0.03812 -0.03818 0.02612 D12 -2.08209 -0.00065 0.00000 -0.04960 -0.04965 -2.13174 D13 2.17707 -0.00049 0.00000 -0.05370 -0.05373 2.12334 D14 2.23654 0.00050 0.00000 -0.04492 -0.04493 2.19161 D15 0.09016 -0.00029 0.00000 -0.05640 -0.05640 0.03376 D16 -1.93386 -0.00013 0.00000 -0.06050 -0.06048 -1.99435 D17 -2.02637 0.00053 0.00000 -0.03784 -0.03787 -2.06424 D18 2.11043 -0.00026 0.00000 -0.04932 -0.04934 2.06109 D19 0.08640 -0.00010 0.00000 -0.05342 -0.05342 0.03299 D20 0.50811 -0.00032 0.00000 0.03931 0.03934 0.54745 D21 -2.97844 -0.00092 0.00000 0.02377 0.02378 -2.95466 D22 -1.14443 -0.00197 0.00000 -0.00547 -0.00518 -1.14961 D23 -1.20287 -0.00142 0.00000 -0.03691 -0.03716 -1.24003 D24 2.65284 0.00091 0.00000 0.05284 0.05285 2.70569 D25 -0.83372 0.00031 0.00000 0.03730 0.03730 -0.79642 D26 1.00030 -0.00073 0.00000 0.00807 0.00834 1.00864 D27 0.94186 -0.00019 0.00000 -0.02337 -0.02365 0.91821 D28 -1.62388 0.00100 0.00000 0.05571 0.05572 -1.56816 D29 1.17275 0.00041 0.00000 0.04017 0.04016 1.21291 D30 3.00677 -0.00064 0.00000 0.01093 0.01120 3.01797 D31 2.94833 -0.00010 0.00000 -0.02051 -0.02078 2.92755 D32 -0.55459 0.00040 0.00000 -0.02203 -0.02189 -0.57649 D33 2.73856 -0.00004 0.00000 -0.01404 -0.01394 2.72463 D34 2.94834 0.00091 0.00000 -0.00737 -0.00728 2.94106 D35 -0.04169 0.00047 0.00000 0.00062 0.00068 -0.04101 D36 1.17895 0.00114 0.00000 0.01261 0.01269 1.19164 D37 -1.81108 0.00070 0.00000 0.02060 0.02065 -1.79043 D38 1.60136 0.00117 0.00000 0.02752 0.02736 1.62872 D39 -1.38867 0.00072 0.00000 0.03551 0.03531 -1.35335 D40 -0.90582 -0.00107 0.00000 0.03565 0.03571 -0.87010 D41 1.04606 -0.00160 0.00000 0.03830 0.03838 1.08444 D42 -3.02464 0.00065 0.00000 0.04075 0.04039 -2.98425 D43 -1.07277 0.00012 0.00000 0.04339 0.04305 -1.02972 D44 1.15032 -0.00008 0.00000 0.03889 0.03896 1.18929 D45 3.10220 -0.00062 0.00000 0.04154 0.04163 -3.13936 D46 -0.02906 0.00093 0.00000 0.00734 0.00739 -0.02166 D47 -2.99234 0.00001 0.00000 0.00198 0.00199 -2.99035 D48 2.96270 0.00122 0.00000 -0.00134 -0.00130 2.96139 D49 -0.00059 0.00030 0.00000 -0.00670 -0.00671 -0.00730 D50 0.86432 0.00011 0.00000 -0.04488 -0.04469 0.81963 D51 1.94205 -0.00016 0.00000 0.01622 0.01630 1.95835 D52 -0.00117 0.00011 0.00000 0.00198 0.00194 0.00077 D53 -2.73316 0.00050 0.00000 0.04129 0.04073 -2.69243 D54 -1.21219 -0.00004 0.00000 0.01571 0.01591 -1.19628 D55 3.12777 0.00023 0.00000 0.00146 0.00155 3.12932 D56 0.39578 0.00062 0.00000 0.04078 0.04034 0.43612 D57 -0.02047 0.00038 0.00000 0.02548 0.02539 0.00492 D58 3.13099 0.00028 0.00000 0.02598 0.02579 -3.12640 D59 -1.83407 0.00018 0.00000 -0.04817 -0.04813 -1.88220 D60 1.89869 0.00019 0.00000 -0.08125 -0.08120 1.81749 D61 0.02088 -0.00052 0.00000 -0.02668 -0.02668 -0.00580 D62 -2.52954 -0.00051 0.00000 -0.05976 -0.05975 -2.58930 D63 2.73391 -0.00106 0.00000 -0.07807 -0.07835 2.65556 D64 0.18349 -0.00106 0.00000 -0.11115 -0.11143 0.07206 D65 -1.37481 0.00019 0.00000 -0.03104 -0.03121 -1.40602 D66 2.25262 0.00081 0.00000 0.02190 0.02165 2.27427 D67 -0.03414 0.00075 0.00000 0.04312 0.04317 0.00904 D68 3.07926 0.00093 0.00000 0.07011 0.07020 -3.13372 D69 2.55164 0.00101 0.00000 0.07702 0.07695 2.62859 D70 -0.61815 0.00120 0.00000 0.10401 0.10398 -0.51417 D71 0.03352 -0.00068 0.00000 -0.04214 -0.04207 -0.00855 D72 -3.08569 -0.00083 0.00000 -0.06362 -0.06353 3.13397 Item Value Threshold Converged? Maximum Force 0.004488 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.264923 0.001800 NO RMS Displacement 0.043187 0.001200 NO Predicted change in Energy=-1.023820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454237 -0.995148 1.954076 2 6 0 0.731203 -0.493107 2.707438 3 6 0 0.698008 1.006356 2.971024 4 6 0 -0.529806 1.667155 2.454187 5 6 0 -1.737703 0.974380 2.409287 6 6 0 -1.700298 -0.400027 2.165239 7 1 0 1.611417 1.495165 2.533604 8 1 0 1.678870 -0.765794 2.167713 9 1 0 0.760001 -1.044669 3.688341 10 1 0 -0.390117 -2.039976 1.607012 11 1 0 -0.521339 2.769656 2.454525 12 1 0 -2.697107 1.511450 2.412353 13 1 0 -2.628297 -0.959860 1.980739 14 1 0 0.745453 1.194233 4.080689 15 6 0 1.196813 1.848866 0.159366 16 6 0 -0.198886 1.359681 0.297095 17 6 0 -0.177215 -0.032528 0.067509 18 6 0 1.239441 -0.399580 -0.221097 19 8 0 2.037830 0.758616 -0.149732 20 1 0 -1.042906 2.028628 0.119890 21 1 0 -0.990704 -0.610589 -0.380449 22 8 0 1.819738 -1.438769 -0.490656 23 8 0 1.741240 2.938323 0.240796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491598 0.000000 3 C 2.523464 1.522816 0.000000 4 C 2.709922 2.514162 1.487045 0.000000 5 C 2.394482 2.887543 2.499851 1.393186 0.000000 6 C 1.396936 2.492958 2.894663 2.393070 1.396407 7 H 3.287010 2.181334 1.124539 2.149587 3.391648 8 H 2.156012 1.124159 2.178971 3.298417 3.841814 9 H 2.117664 1.125709 2.173728 3.246649 3.457032 10 H 1.102828 2.204790 3.510653 3.805264 3.397937 11 H 3.798514 3.504062 2.205177 1.102534 2.169010 12 H 3.394631 3.982289 3.477648 2.173289 1.099504 13 H 2.174510 3.468744 3.988856 3.395441 2.172118 14 H 3.279501 2.175577 1.126458 2.120248 3.001331 15 C 3.746381 3.492034 2.977256 2.877575 3.799770 16 C 2.890677 3.179252 2.842385 2.203882 2.641547 17 C 2.136004 2.829590 3.205572 2.951181 2.988797 18 C 2.820395 2.973781 3.529794 3.815596 4.203579 19 O 3.702985 3.381937 3.405233 3.768102 4.566156 20 H 3.585247 4.025172 3.493534 2.417204 2.614482 21 H 2.426044 3.537486 4.086395 3.665474 3.294353 22 O 3.368157 3.508133 4.384079 4.882543 5.185398 23 O 4.819506 4.345021 3.503566 3.416522 4.545599 6 7 8 9 10 6 C 0.000000 7 H 3.833393 0.000000 8 H 3.398907 2.291366 0.000000 9 H 2.964537 2.917033 1.798444 0.000000 10 H 2.172009 4.166765 2.493719 2.577855 0.000000 11 H 3.394190 2.485806 4.174038 4.208707 4.885495 12 H 2.169893 4.310260 4.939116 4.484807 4.310847 13 H 1.099379 4.930312 4.315589 3.795216 2.513120 14 H 3.491750 1.798312 2.893518 2.273066 4.227139 15 C 4.180227 2.435982 3.332010 4.584432 4.442648 16 C 2.973344 2.880543 3.397474 4.266253 3.648304 17 C 2.618264 3.408031 2.897169 3.874690 2.538748 18 C 3.786379 3.364046 2.456344 3.991204 2.947599 19 O 4.546993 2.815070 2.797003 4.428937 4.100389 20 H 3.242527 3.627124 4.405728 5.042764 4.380776 21 H 2.651110 4.438123 3.693757 4.450668 2.520684 22 O 4.530279 4.218710 2.745846 4.329246 3.105660 23 O 5.166454 2.712292 4.175809 5.358416 5.585041 11 12 13 14 15 11 H 0.000000 12 H 2.513727 0.000000 13 H 4.309644 2.509661 0.000000 14 H 2.594443 3.838645 4.520188 0.000000 15 C 3.011255 4.511364 5.083090 4.001131 0.000000 16 C 2.597404 3.276958 3.757255 3.903171 1.485344 17 C 3.697093 3.772534 3.244718 4.296728 2.331530 18 C 4.505925 5.107201 4.485688 4.614069 2.280807 19 O 4.168427 5.436052 5.409696 4.444824 1.411205 20 H 2.504331 2.873889 3.860995 4.425198 2.247268 21 H 4.436602 3.900590 2.894634 5.115992 3.335499 22 O 5.644961 6.126430 5.110985 5.383678 3.408682 23 O 3.169906 5.143009 6.108689 4.333385 1.220634 16 17 18 19 20 16 C 0.000000 17 C 1.411179 0.000000 18 C 2.330732 1.491622 0.000000 19 O 2.358778 2.362102 1.408523 0.000000 20 H 1.091449 2.236186 3.349862 3.343137 0.000000 21 H 2.228902 1.093885 2.245766 3.331662 2.686733 22 O 3.539311 2.505372 1.220378 2.234345 4.537659 23 O 2.501873 3.540685 3.406867 2.234189 2.931490 21 22 23 21 H 0.000000 22 O 2.931998 0.000000 23 O 4.521531 4.438482 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 1.327220 1.368449 0.133881 2 6 0 0.973529 0.752346 1.445439 3 6 0 1.014724 -0.769888 1.436850 4 6 0 1.434662 -1.339338 0.128919 5 6 0 2.325493 -0.646773 -0.688235 6 6 0 2.281127 0.748884 -0.677064 7 1 0 0.012300 -1.184524 1.733178 8 1 0 -0.039713 1.105766 1.780356 9 1 0 1.707559 1.142015 2.204767 10 1 0 1.154515 2.454906 0.056326 11 1 0 1.305401 -2.428062 0.012500 12 1 0 2.938520 -1.176478 -1.431552 13 1 0 2.862747 1.331903 -1.405378 14 1 0 1.743715 -1.130735 2.216124 15 6 0 -1.413156 -1.158290 -0.242017 16 6 0 -0.284880 -0.695389 -1.089934 17 6 0 -0.306037 0.715581 -1.078038 18 6 0 -1.459493 1.121976 -0.224036 19 8 0 -2.097379 -0.033874 0.266930 20 1 0 0.105420 -1.326973 -1.889951 21 1 0 0.011574 1.358081 -1.904417 22 8 0 -1.939170 2.190027 0.120201 23 8 0 -1.858597 -2.247560 0.082050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200684 0.8722971 0.6702808 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 469.8796102767 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.014485 -0.001737 -0.007289 Ang= -1.87 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) = -0.501445564764E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 0.000022623 -0.000382826 0.001007694 2 6 0.000780667 0.000158055 -0.000637986 3 6 0.000434440 -0.001112315 -0.000320378 4 6 -0.000511022 0.001168255 -0.002682978 5 6 0.000175794 -0.001274793 0.001195754 6 6 -0.000089870 0.000397780 -0.000549414 7 1 0.000016666 -0.000188662 -0.000146325 8 1 -0.000276686 0.000179012 -0.000522752 9 1 -0.000150747 0.000335217 0.000387820 10 1 0.000149347 0.000288945 -0.000577867 11 1 0.000201701 -0.000205272 -0.000128988 12 1 0.000141756 0.000212913 0.000036818 13 1 -0.000042225 0.000075436 0.000002602 14 1 -0.000376759 -0.000545022 -0.000240187 15 6 0.000104653 -0.000350325 -0.000443737 16 6 -0.000545442 0.000812733 0.002168360 17 6 0.000610138 0.000396054 -0.000985537 18 6 -0.000344697 0.000435600 0.001413685 19 8 -0.000107798 -0.000036538 0.000618704 20 1 -0.000071700 0.000298431 -0.000992109 21 1 -0.000033673 -0.000612823 0.001158715 22 8 -0.000135525 0.000192608 -0.000115632 23 8 0.000048357 -0.000242462 0.000353738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682978 RMS 0.000672355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003799004 RMS 0.000591261 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 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03857 0.00228 0.00431 0.01025 0.01092 Eigenvalues --- 0.01382 0.01491 0.01806 0.01955 0.02025 Eigenvalues --- 0.02318 0.02510 0.02777 0.03282 0.03757 Eigenvalues --- 0.04413 0.05299 0.05701 0.05886 0.06581 Eigenvalues --- 0.06855 0.07560 0.08639 0.08827 0.09394 Eigenvalues --- 0.10445 0.10775 0.11171 0.11767 0.11970 Eigenvalues --- 0.12962 0.13981 0.16357 0.18232 0.18357 Eigenvalues --- 0.20497 0.23278 0.25805 0.26547 0.30510 Eigenvalues --- 0.30830 0.32235 0.33218 0.34376 0.35173 Eigenvalues --- 0.35273 0.36214 0.36915 0.37554 0.38241 Eigenvalues --- 0.38784 0.41907 0.46659 0.48126 0.50533 Eigenvalues --- 0.55899 0.65833 0.72075 0.77727 0.88495 Eigenvalues --- 1.18825 1.20239 1.74798 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D69 1 -0.31749 -0.26751 0.25895 0.22818 -0.22441 D70 D60 D8 D1 D53 1 -0.21360 0.19735 0.18717 -0.18128 0.17372 RFO step: Lambda0=9.072602949D-07 Lambda=-2.86331510D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02681134 RMS(Int)= 0.00036984 Iteration 2 RMS(Cart)= 0.00047238 RMS(Int)= 0.00007951 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81871 -0.00032 0.00000 -0.00325 -0.00328 2.81544 R2 2.63983 0.00017 0.00000 -0.00160 -0.00154 2.63828 R3 2.08404 -0.00008 0.00000 -0.00091 -0.00091 2.08313 R4 2.87771 -0.00064 0.00000 0.00284 0.00275 2.88046 R5 2.12435 -0.00003 0.00000 0.00126 0.00126 2.12561 R6 2.12728 0.00017 0.00000 0.00042 0.00042 2.12770 R7 2.81011 0.00058 0.00000 -0.00067 -0.00072 2.80939 R8 2.12507 -0.00001 0.00000 -0.00007 -0.00007 2.12500 R9 2.12870 -0.00034 0.00000 -0.00164 -0.00164 2.12706 R10 2.63274 0.00008 0.00000 0.00224 0.00226 2.63500 R11 2.08349 0.00007 0.00000 -0.00159 -0.00158 2.08191 R12 4.16473 -0.00380 0.00000 -0.05100 -0.05103 4.11370 R13 4.56785 -0.00008 0.00000 -0.02052 -0.02054 4.54732 R14 2.63883 -0.00023 0.00000 -0.00172 -0.00163 2.63719 R15 2.07776 -0.00002 0.00000 0.00011 0.00011 2.07787 R16 2.07753 0.00000 0.00000 -0.00003 -0.00003 2.07749 R17 4.73250 0.00029 0.00000 -0.05091 -0.05090 4.68160 R18 2.80689 -0.00019 0.00000 0.00526 0.00528 2.81218 R19 2.66679 -0.00052 0.00000 -0.00225 -0.00227 2.66452 R20 2.30666 -0.00017 0.00000 -0.00020 -0.00020 2.30647 R21 2.66674 -0.00028 0.00000 -0.00049 -0.00045 2.66629 R22 2.06254 0.00064 0.00000 0.00200 0.00204 2.06458 R23 2.81876 -0.00067 0.00000 -0.00431 -0.00430 2.81445 R24 2.06714 -0.00013 0.00000 -0.00151 -0.00151 2.06563 R25 2.66172 -0.00025 0.00000 0.00112 0.00108 2.66280 R26 2.30618 -0.00020 0.00000 0.00005 0.00005 2.30623 A1 2.08194 0.00010 0.00000 0.00890 0.00859 2.09053 A2 2.01708 0.00002 0.00000 0.00352 0.00340 2.02048 A3 2.09792 0.00003 0.00000 0.00143 0.00127 2.09919 A4 1.98397 -0.00001 0.00000 0.00136 0.00101 1.98498 A5 1.92392 -0.00010 0.00000 -0.00378 -0.00368 1.92025 A6 1.87079 0.00011 0.00000 0.00197 0.00208 1.87287 A7 1.91806 0.00004 0.00000 -0.00319 -0.00309 1.91498 A8 1.90942 -0.00032 0.00000 -0.00095 -0.00087 1.90855 A9 1.85244 0.00031 0.00000 0.00504 0.00500 1.85744 A10 1.97729 0.00030 0.00000 -0.00193 -0.00230 1.97500 A11 1.92088 -0.00025 0.00000 -0.00174 -0.00162 1.91926 A12 1.91115 -0.00021 0.00000 -0.00229 -0.00220 1.90895 A13 1.92017 -0.00017 0.00000 0.00514 0.00526 1.92542 A14 1.87868 0.00012 0.00000 -0.00337 -0.00328 1.87540 A15 1.85092 0.00022 0.00000 0.00455 0.00449 1.85541 A16 2.10145 -0.00043 0.00000 -0.00744 -0.00774 2.09371 A17 2.02407 0.00036 0.00000 -0.00315 -0.00310 2.02097 A18 1.72562 -0.00160 0.00000 0.00938 0.00956 1.73518 A19 2.18628 -0.00140 0.00000 0.00956 0.00944 2.19573 A20 2.09892 0.00022 0.00000 0.00300 0.00299 2.10191 A21 1.60007 0.00080 0.00000 0.01546 0.01542 1.61549 A22 1.42953 0.00085 0.00000 0.02742 0.02749 1.45701 A23 1.70990 0.00034 0.00000 -0.00416 -0.00420 1.70570 A24 2.06217 0.00017 0.00000 0.00108 0.00102 2.06319 A25 2.11011 -0.00031 0.00000 -0.00360 -0.00358 2.10653 A26 2.09975 0.00010 0.00000 0.00168 0.00169 2.10145 A27 2.05966 -0.00003 0.00000 -0.00135 -0.00137 2.05829 A28 2.10672 0.00007 0.00000 0.00142 0.00143 2.10815 A29 2.10357 -0.00009 0.00000 -0.00011 -0.00010 2.10347 A30 1.90272 -0.00012 0.00000 0.00179 0.00182 1.90453 A31 2.35585 0.00014 0.00000 -0.00200 -0.00202 2.35384 A32 2.02455 -0.00002 0.00000 0.00017 0.00015 2.02471 A33 1.75778 -0.00069 0.00000 0.00717 0.00718 1.76496 A34 1.87463 -0.00174 0.00000 0.00533 0.00538 1.88001 A35 1.87067 0.00024 0.00000 -0.00463 -0.00468 1.86598 A36 2.10566 -0.00018 0.00000 -0.00962 -0.00972 2.09594 A37 2.20201 0.00023 0.00000 0.00147 0.00123 2.20323 A38 1.86380 -0.00037 0.00000 0.00378 0.00377 1.86757 A39 2.18529 0.00049 0.00000 0.00368 0.00355 2.18885 A40 2.09096 0.00029 0.00000 0.00422 0.00410 2.09506 A41 1.90307 0.00040 0.00000 -0.00013 -0.00014 1.90293 A42 2.35165 -0.00022 0.00000 0.00075 0.00074 2.35240 A43 2.02846 -0.00018 0.00000 -0.00061 -0.00062 2.02785 A44 1.88447 -0.00016 0.00000 -0.00093 -0.00096 1.88351 A45 1.43937 -0.00166 0.00000 -0.00443 -0.00448 1.43489 D1 -0.59503 0.00022 0.00000 0.04089 0.04093 -0.55410 D2 -2.75735 0.00026 0.00000 0.04702 0.04709 -2.71026 D3 1.51710 -0.00011 0.00000 0.04191 0.04193 1.55903 D4 2.97947 -0.00013 0.00000 0.00784 0.00780 2.98727 D5 0.81715 -0.00010 0.00000 0.01397 0.01396 0.83112 D6 -1.19158 -0.00046 0.00000 0.00886 0.00880 -1.18279 D7 0.61714 0.00004 0.00000 -0.01227 -0.01234 0.60480 D8 -2.69768 -0.00024 0.00000 -0.01256 -0.01260 -2.71028 D9 -2.97767 0.00041 0.00000 0.02297 0.02294 -2.95472 D10 -0.00930 0.00013 0.00000 0.02269 0.02268 0.01338 D11 0.02612 -0.00029 0.00000 -0.05392 -0.05391 -0.02779 D12 -2.13174 -0.00008 0.00000 -0.05792 -0.05789 -2.18962 D13 2.12334 -0.00008 0.00000 -0.06109 -0.06111 2.06223 D14 2.19161 -0.00040 0.00000 -0.06036 -0.06038 2.13124 D15 0.03376 -0.00020 0.00000 -0.06436 -0.06436 -0.03060 D16 -1.99435 -0.00020 0.00000 -0.06753 -0.06758 -2.06193 D17 -2.06424 -0.00020 0.00000 -0.05664 -0.05661 -2.12084 D18 2.06109 0.00001 0.00000 -0.06064 -0.06059 2.00050 D19 0.03299 0.00001 0.00000 -0.06382 -0.06381 -0.03083 D20 0.54745 -0.00002 0.00000 0.04249 0.04245 0.58990 D21 -2.95466 0.00049 0.00000 0.02081 0.02083 -2.93383 D22 -1.14961 0.00011 0.00000 0.02021 0.02028 -1.12933 D23 -1.24003 0.00017 0.00000 0.00214 0.00208 -1.23795 D24 2.70569 -0.00027 0.00000 0.04272 0.04266 2.74836 D25 -0.79642 0.00024 0.00000 0.02104 0.02104 -0.77537 D26 1.00864 -0.00014 0.00000 0.02044 0.02049 1.02912 D27 0.91821 -0.00007 0.00000 0.00237 0.00229 0.92050 D28 -1.56816 -0.00003 0.00000 0.04894 0.04892 -1.51924 D29 1.21291 0.00048 0.00000 0.02726 0.02730 1.24022 D30 3.01797 0.00011 0.00000 0.02666 0.02675 3.04472 D31 2.92755 0.00017 0.00000 0.00859 0.00855 2.93610 D32 -0.57649 0.00032 0.00000 -0.01440 -0.01435 -0.59084 D33 2.72463 0.00063 0.00000 -0.00858 -0.00856 2.71606 D34 2.94106 -0.00022 0.00000 0.00960 0.00966 2.95073 D35 -0.04101 0.00009 0.00000 0.01542 0.01546 -0.02555 D36 1.19164 -0.00113 0.00000 0.00481 0.00486 1.19650 D37 -1.79043 -0.00082 0.00000 0.01063 0.01065 -1.77979 D38 1.62872 -0.00091 0.00000 0.01216 0.01210 1.64082 D39 -1.35335 -0.00060 0.00000 0.01798 0.01789 -1.33546 D40 -0.87010 0.00007 0.00000 0.02404 0.02400 -0.84611 D41 1.08444 -0.00052 0.00000 0.02369 0.02365 1.10809 D42 -2.98425 0.00055 0.00000 0.02734 0.02733 -2.95692 D43 -1.02972 -0.00004 0.00000 0.02699 0.02699 -1.00273 D44 1.18929 0.00014 0.00000 0.02199 0.02200 1.21129 D45 -3.13936 -0.00045 0.00000 0.02163 0.02166 -3.11770 D46 -0.02166 -0.00012 0.00000 -0.00001 -0.00003 -0.02169 D47 -2.99035 0.00014 0.00000 0.00012 0.00008 -2.99027 D48 2.96139 -0.00047 0.00000 -0.00629 -0.00630 2.95509 D49 -0.00730 -0.00021 0.00000 -0.00617 -0.00619 -0.01349 D50 0.81963 -0.00077 0.00000 -0.02751 -0.02743 0.79219 D51 1.95835 -0.00189 0.00000 0.00891 0.00893 1.96728 D52 0.00077 0.00022 0.00000 0.00164 0.00164 0.00241 D53 -2.69243 -0.00043 0.00000 0.02631 0.02619 -2.66624 D54 -1.19628 -0.00118 0.00000 0.00483 0.00488 -1.19141 D55 3.12932 0.00093 0.00000 -0.00244 -0.00241 3.12691 D56 0.43612 0.00028 0.00000 0.02224 0.02214 0.45826 D57 0.00492 -0.00022 0.00000 0.00594 0.00591 0.01083 D58 -3.12640 -0.00077 0.00000 0.00916 0.00913 -3.11728 D59 -1.88220 0.00127 0.00000 -0.01648 -0.01648 -1.89868 D60 1.81749 0.00052 0.00000 -0.03845 -0.03844 1.77905 D61 -0.00580 -0.00014 0.00000 -0.00809 -0.00809 -0.01390 D62 -2.58930 -0.00090 0.00000 -0.03006 -0.03006 -2.61936 D63 2.65556 0.00042 0.00000 -0.03834 -0.03838 2.61717 D64 0.07206 -0.00033 0.00000 -0.06031 -0.06035 0.01171 D65 -1.40602 -0.00011 0.00000 -0.01938 -0.01939 -1.42541 D66 2.27427 -0.00086 0.00000 0.01277 0.01270 2.28698 D67 0.00904 0.00002 0.00000 0.01205 0.01205 0.02109 D68 -3.13372 -0.00016 0.00000 0.01863 0.01864 -3.11508 D69 2.62859 0.00081 0.00000 0.03239 0.03240 2.66100 D70 -0.51417 0.00064 0.00000 0.03897 0.03899 -0.47518 D71 -0.00855 0.00012 0.00000 -0.01100 -0.01097 -0.01952 D72 3.13397 0.00026 0.00000 -0.01621 -0.01618 3.11779 Item Value Threshold Converged? Maximum Force 0.003799 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.102565 0.001800 NO RMS Displacement 0.026795 0.001200 NO Predicted change in Energy=-1.532793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448241 -0.999203 1.969417 2 6 0 0.743853 -0.478263 2.695523 3 6 0 0.684682 1.018536 2.977477 4 6 0 -0.538396 1.667567 2.436169 5 6 0 -1.742545 0.965293 2.402388 6 6 0 -1.697481 -0.410965 2.175622 7 1 0 1.605362 1.522072 2.573363 8 1 0 1.680431 -0.719566 2.121218 9 1 0 0.814277 -1.038879 3.669419 10 1 0 -0.375995 -2.040388 1.614615 11 1 0 -0.534643 2.769254 2.432060 12 1 0 -2.703731 1.499250 2.395399 13 1 0 -2.622550 -0.978469 2.000172 14 1 0 0.693417 1.189585 4.089961 15 6 0 1.217632 1.830816 0.179360 16 6 0 -0.190016 1.365665 0.308663 17 6 0 -0.186788 -0.024443 0.067130 18 6 0 1.220290 -0.411588 -0.230181 19 8 0 2.040426 0.730483 -0.137469 20 1 0 -1.014786 2.053870 0.109309 21 1 0 -1.013875 -0.594301 -0.364180 22 8 0 1.780714 -1.454485 -0.526276 23 8 0 1.779362 2.910621 0.269788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489864 0.000000 3 C 2.524078 1.524272 0.000000 4 C 2.708810 2.513168 1.486665 0.000000 5 C 2.392056 2.889975 2.494994 1.394384 0.000000 6 C 1.396118 2.496985 2.891564 2.394088 1.395542 7 H 3.307395 2.181389 1.124503 2.153065 3.398194 8 H 2.152321 1.124825 2.178461 3.274262 3.825516 9 H 2.117908 1.125932 2.174520 3.267335 3.487035 10 H 1.102347 2.205143 3.512754 3.801349 3.394431 11 H 3.797732 3.500047 2.202100 1.101700 2.171217 12 H 3.392781 3.985783 3.471490 2.172250 1.099562 13 H 2.174625 3.473670 3.985089 3.396366 2.171266 14 H 3.254364 2.174561 1.125592 2.116805 2.971889 15 C 3.740113 3.447810 2.961975 2.864170 3.801794 16 C 2.901273 3.157416 2.829869 2.176877 2.637106 17 C 2.153418 2.824977 3.212068 2.932383 2.975464 18 C 2.822679 2.964993 3.552633 3.811205 4.195785 19 O 3.691103 3.341857 3.409384 3.761922 4.562551 20 H 3.619700 4.024054 3.490916 2.406337 2.640615 21 H 2.435069 3.530560 4.080810 3.630989 3.258403 22 O 3.376981 3.522510 4.426443 4.888922 5.181289 23 O 4.810164 4.294299 3.479926 3.407402 4.553692 6 7 8 9 10 6 C 0.000000 7 H 3.847545 0.000000 8 H 3.392416 2.288014 0.000000 9 H 2.989086 2.895794 1.802529 0.000000 10 H 2.171653 4.187612 2.496018 2.577206 0.000000 11 H 3.395842 2.480937 4.144277 4.225223 4.881192 12 H 2.170198 4.312827 4.921300 4.521239 4.307785 13 H 1.099362 4.945351 4.312462 3.821232 2.514624 14 H 3.455843 1.800628 2.914618 2.271015 4.207577 15 C 4.184320 2.444772 3.238741 4.536338 4.425588 16 C 2.985699 2.894255 3.336482 4.252660 3.652573 17 C 2.622466 3.447422 2.861639 3.873977 2.548439 18 C 3.781703 3.427416 2.415711 3.970545 2.933323 19 O 4.541502 2.857359 2.708118 4.373383 4.072666 20 H 3.288029 3.635870 4.359348 5.058157 4.408735 21 H 2.636575 4.468623 3.667721 4.450810 2.532526 22 O 4.526260 4.300977 2.749434 4.325573 3.094848 23 O 5.172386 2.695330 4.076252 5.299757 5.564765 11 12 13 14 15 11 H 0.000000 12 H 2.513802 0.000000 13 H 4.311764 2.510355 0.000000 14 H 2.598485 3.808944 4.479209 0.000000 15 C 3.004296 4.516399 5.094550 3.997347 0.000000 16 C 2.568588 3.269721 3.778014 3.887117 1.488139 17 C 3.676770 3.751996 3.252653 4.293227 2.329588 18 C 4.503896 5.093419 4.479202 4.637347 2.279498 19 O 4.170137 5.432627 5.406789 4.460535 1.410001 20 H 2.477395 2.895919 3.918590 4.417074 2.244627 21 H 4.400241 3.854068 2.885409 5.092786 3.340098 22 O 5.652663 6.113181 5.098849 5.429822 3.407079 23 O 3.170178 5.158325 6.123404 4.328391 1.220530 16 17 18 19 20 16 C 0.000000 17 C 1.410939 0.000000 18 C 2.331940 1.489344 0.000000 19 O 2.361643 2.360563 1.409094 0.000000 20 H 1.092527 2.237575 3.345041 3.338648 0.000000 21 H 2.230006 1.093086 2.245625 3.336945 2.690167 22 O 3.540359 2.503640 1.220402 2.234437 4.530711 23 O 2.503367 3.538561 3.405819 2.233162 2.926951 21 22 23 21 H 0.000000 22 O 2.928467 0.000000 23 O 4.526429 4.437101 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 1.316330 1.375797 0.182945 2 6 0 0.940301 0.711506 1.462405 3 6 0 1.030563 -0.809309 1.413643 4 6 0 1.441324 -1.328260 0.082425 5 6 0 2.332555 -0.599541 -0.704330 6 6 0 2.279035 0.793659 -0.643772 7 1 0 0.049096 -1.262337 1.723475 8 1 0 -0.097671 1.020565 1.766263 9 1 0 1.634406 1.101116 2.258737 10 1 0 1.119769 2.459170 0.129694 11 1 0 1.325238 -2.413785 -0.065569 12 1 0 2.948220 -1.100223 -1.465454 13 1 0 2.861022 1.405840 -1.347420 14 1 0 1.792312 -1.162393 2.163328 15 6 0 -1.399293 -1.160352 -0.243420 16 6 0 -0.274040 -0.687210 -1.094596 17 6 0 -0.307246 0.723160 -1.072153 18 6 0 -1.465129 1.118101 -0.222757 19 8 0 -2.089559 -0.044139 0.272045 20 1 0 0.094719 -1.311589 -1.911775 21 1 0 0.025701 1.377527 -1.881961 22 8 0 -1.962501 2.180962 0.112397 23 8 0 -1.837840 -2.254222 0.074100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221807 0.8744426 0.6712117 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 470.1570830545 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008214 0.001163 -0.004297 Ang= -1.07 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) = -0.502798260572E-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 0.000059881 0.000096137 -0.001392902 2 6 0.001153926 0.000753998 0.000196162 3 6 0.000975611 -0.002764583 -0.000276350 4 6 0.000123820 0.001218170 -0.002687691 5 6 -0.001010387 -0.000576210 0.000800859 6 6 -0.000070793 0.000740545 -0.000153408 7 1 -0.000334238 -0.000108626 -0.000080651 8 1 -0.000202121 -0.000187856 0.000469738 9 1 0.000100449 0.000417885 0.000056576 10 1 0.000116549 -0.000132267 -0.000080470 11 1 -0.000226964 0.000493881 -0.000036972 12 1 -0.000026688 -0.000012136 0.000253567 13 1 0.000018393 -0.000036602 0.000029667 14 1 0.000061755 -0.000282716 0.000275432 15 6 -0.000247749 0.000140517 -0.000607458 16 6 0.000378909 0.001913305 0.001757249 17 6 -0.000349728 -0.001027037 -0.000152340 18 6 -0.000207640 0.000280781 0.000642287 19 8 -0.000118096 -0.000152260 0.000376282 20 1 -0.000197435 -0.000278768 -0.000680424 21 1 -0.000087101 -0.000525740 0.000590658 22 8 0.000027007 0.000013040 0.000172322 23 8 0.000062640 0.000016544 0.000527867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764583 RMS 0.000720458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003187426 RMS 0.000534767 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 26 27 28 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 --- -0.03931 0.00284 0.00512 0.00926 0.01134 Eigenvalues --- 0.01383 0.01506 0.01785 0.01944 0.02021 Eigenvalues --- 0.02315 0.02480 0.02764 0.03316 0.03750 Eigenvalues --- 0.04377 0.05291 0.05689 0.05887 0.06591 Eigenvalues --- 0.06837 0.07575 0.08618 0.08820 0.09421 Eigenvalues --- 0.10570 0.10773 0.11166 0.11757 0.11946 Eigenvalues --- 0.12953 0.13973 0.16336 0.18212 0.18423 Eigenvalues --- 0.20452 0.23267 0.25796 0.26582 0.30511 Eigenvalues --- 0.30827 0.32221 0.33206 0.34382 0.35171 Eigenvalues --- 0.35274 0.36199 0.36917 0.37549 0.38238 Eigenvalues --- 0.38744 0.41904 0.46645 0.48133 0.50522 Eigenvalues --- 0.55775 0.65793 0.72015 0.77748 0.88489 Eigenvalues --- 1.18825 1.20235 1.74367 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D69 1 -0.32576 -0.27094 0.25476 0.22989 -0.22158 D70 D60 D8 D53 D1 1 -0.21392 0.19428 0.18777 0.17526 -0.17367 RFO step: Lambda0=8.300422896D-06 Lambda=-1.65615080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01698856 RMS(Int)= 0.00014795 Iteration 2 RMS(Cart)= 0.00028317 RMS(Int)= 0.00005254 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81544 0.00066 0.00000 0.00112 0.00113 2.81657 R2 2.63828 0.00076 0.00000 -0.00113 -0.00114 2.63714 R3 2.08313 0.00016 0.00000 -0.00035 -0.00035 2.08279 R4 2.88046 -0.00121 0.00000 -0.00627 -0.00626 2.87420 R5 2.12561 -0.00037 0.00000 -0.00093 -0.00093 2.12469 R6 2.12770 -0.00015 0.00000 -0.00126 -0.00126 2.12644 R7 2.80939 0.00182 0.00000 0.00555 0.00555 2.81494 R8 2.12500 -0.00029 0.00000 -0.00154 -0.00154 2.12347 R9 2.12706 0.00023 0.00000 0.00136 0.00136 2.12842 R10 2.63500 0.00054 0.00000 0.00128 0.00127 2.63628 R11 2.08191 0.00069 0.00000 0.00065 0.00067 2.08258 R12 4.11370 -0.00319 0.00000 -0.01189 -0.01189 4.10182 R13 4.54732 -0.00020 0.00000 0.03781 0.03781 4.58513 R14 2.63719 -0.00023 0.00000 0.00233 0.00231 2.63951 R15 2.07787 0.00002 0.00000 -0.00046 -0.00046 2.07741 R16 2.07749 0.00000 0.00000 0.00050 0.00050 2.07800 R17 4.68160 0.00040 0.00000 0.04647 0.04640 4.72800 R18 2.81218 -0.00042 0.00000 -0.00025 -0.00023 2.81195 R19 2.66452 -0.00009 0.00000 -0.00129 -0.00130 2.66322 R20 2.30647 0.00008 0.00000 -0.00005 -0.00005 2.30642 R21 2.66629 0.00101 0.00000 0.00004 0.00006 2.66635 R22 2.06458 0.00032 0.00000 -0.00028 -0.00018 2.06440 R23 2.81445 -0.00030 0.00000 -0.00149 -0.00150 2.81295 R24 2.06563 0.00011 0.00000 -0.00109 -0.00109 2.06454 R25 2.66280 0.00008 0.00000 0.00173 0.00170 2.66450 R26 2.30623 -0.00004 0.00000 0.00012 0.00012 2.30635 A1 2.09053 -0.00001 0.00000 0.00120 0.00116 2.09169 A2 2.02048 -0.00013 0.00000 0.00093 0.00092 2.02140 A3 2.09919 0.00006 0.00000 0.00204 0.00202 2.10120 A4 1.98498 -0.00037 0.00000 -0.00684 -0.00684 1.97814 A5 1.92025 0.00000 0.00000 0.00133 0.00134 1.92159 A6 1.87287 0.00050 0.00000 0.00428 0.00428 1.87715 A7 1.91498 0.00024 0.00000 0.00585 0.00583 1.92081 A8 1.90855 -0.00022 0.00000 0.00013 0.00016 1.90871 A9 1.85744 -0.00013 0.00000 -0.00476 -0.00476 1.85268 A10 1.97500 0.00056 0.00000 0.01026 0.01023 1.98523 A11 1.91926 -0.00040 0.00000 0.00453 0.00450 1.92376 A12 1.90895 -0.00008 0.00000 -0.00656 -0.00650 1.90245 A13 1.92542 -0.00016 0.00000 -0.00239 -0.00245 1.92297 A14 1.87540 -0.00009 0.00000 -0.00741 -0.00739 1.86801 A15 1.85541 0.00016 0.00000 0.00060 0.00059 1.85600 A16 2.09371 -0.00025 0.00000 -0.00817 -0.00816 2.08555 A17 2.02097 0.00041 0.00000 0.00817 0.00808 2.02905 A18 1.73518 -0.00097 0.00000 0.01172 0.01186 1.74704 A19 2.19573 -0.00082 0.00000 0.01115 0.01089 2.20662 A20 2.10191 -0.00004 0.00000 -0.00275 -0.00272 2.09919 A21 1.61549 0.00031 0.00000 -0.00114 -0.00118 1.61431 A22 1.45701 0.00030 0.00000 -0.01003 -0.00986 1.44715 A23 1.70570 0.00031 0.00000 -0.00374 -0.00383 1.70187 A24 2.06319 -0.00057 0.00000 -0.00438 -0.00438 2.05881 A25 2.10653 0.00031 0.00000 0.00560 0.00559 2.11212 A26 2.10145 0.00021 0.00000 -0.00046 -0.00046 2.10098 A27 2.05829 0.00051 0.00000 0.00577 0.00577 2.06406 A28 2.10815 -0.00029 0.00000 -0.00338 -0.00338 2.10476 A29 2.10347 -0.00024 0.00000 -0.00201 -0.00201 2.10146 A30 1.90453 -0.00033 0.00000 -0.00154 -0.00157 1.90297 A31 2.35384 0.00010 0.00000 -0.00186 -0.00190 2.35193 A32 2.02471 0.00024 0.00000 0.00362 0.00358 2.02829 A33 1.76496 -0.00048 0.00000 -0.01317 -0.01321 1.75176 A34 1.88001 -0.00161 0.00000 0.00395 0.00401 1.88402 A35 1.86598 0.00048 0.00000 0.00238 0.00237 1.86835 A36 2.09594 -0.00016 0.00000 0.00003 -0.00001 2.09593 A37 2.20323 -0.00003 0.00000 -0.01266 -0.01284 2.19039 A38 1.86757 -0.00065 0.00000 -0.00177 -0.00181 1.86576 A39 2.18885 0.00058 0.00000 0.00809 0.00801 2.19685 A40 2.09506 0.00030 0.00000 0.00450 0.00441 2.09947 A41 1.90293 0.00027 0.00000 0.00086 0.00084 1.90377 A42 2.35240 -0.00011 0.00000 0.00123 0.00123 2.35363 A43 2.02785 -0.00016 0.00000 -0.00206 -0.00206 2.02579 A44 1.88351 0.00023 0.00000 0.00042 0.00039 1.88390 A45 1.43489 -0.00123 0.00000 -0.02991 -0.02984 1.40505 D1 -0.55410 -0.00015 0.00000 0.00684 0.00680 -0.54730 D2 -2.71026 -0.00020 0.00000 0.00312 0.00311 -2.70715 D3 1.55903 -0.00032 0.00000 0.00570 0.00569 1.56471 D4 2.98727 0.00003 0.00000 -0.00449 -0.00452 2.98276 D5 0.83112 -0.00001 0.00000 -0.00821 -0.00821 0.82290 D6 -1.18279 -0.00013 0.00000 -0.00562 -0.00563 -1.18842 D7 0.60480 0.00028 0.00000 -0.00070 -0.00074 0.60406 D8 -2.71028 0.00019 0.00000 0.00153 0.00153 -2.70875 D9 -2.95472 0.00005 0.00000 0.01087 0.01083 -2.94389 D10 0.01338 -0.00005 0.00000 0.01311 0.01311 0.02648 D11 -0.02779 0.00013 0.00000 -0.01015 -0.01012 -0.03791 D12 -2.18962 0.00024 0.00000 -0.01790 -0.01790 -2.20752 D13 2.06223 0.00032 0.00000 -0.01742 -0.01740 2.04483 D14 2.13124 0.00005 0.00000 -0.00887 -0.00886 2.12237 D15 -0.03060 0.00015 0.00000 -0.01662 -0.01664 -0.04724 D16 -2.06193 0.00024 0.00000 -0.01614 -0.01614 -2.07807 D17 -2.12084 -0.00010 0.00000 -0.01120 -0.01119 -2.13204 D18 2.00050 0.00001 0.00000 -0.01895 -0.01897 1.98154 D19 -0.03083 0.00009 0.00000 -0.01847 -0.01847 -0.04930 D20 0.58990 0.00009 0.00000 0.00968 0.00968 0.59958 D21 -2.93383 0.00041 0.00000 0.00165 0.00164 -2.93220 D22 -1.12933 0.00037 0.00000 0.00598 0.00605 -1.12328 D23 -1.23795 0.00052 0.00000 0.02293 0.02297 -1.21498 D24 2.74836 -0.00016 0.00000 0.02129 0.02126 2.76962 D25 -0.77537 0.00017 0.00000 0.01326 0.01322 -0.76216 D26 1.02912 0.00013 0.00000 0.01758 0.01763 1.04675 D27 0.92050 0.00028 0.00000 0.03454 0.03455 0.95505 D28 -1.51924 -0.00010 0.00000 0.01660 0.01659 -1.50264 D29 1.24022 0.00023 0.00000 0.00857 0.00854 1.24876 D30 3.04472 0.00019 0.00000 0.01289 0.01295 3.05767 D31 2.93610 0.00034 0.00000 0.02985 0.02988 2.96597 D32 -0.59084 0.00011 0.00000 -0.00309 -0.00306 -0.59390 D33 2.71606 0.00039 0.00000 -0.00816 -0.00815 2.70791 D34 2.95073 -0.00033 0.00000 0.00300 0.00302 2.95375 D35 -0.02555 -0.00005 0.00000 -0.00206 -0.00207 -0.02763 D36 1.19650 -0.00088 0.00000 0.00850 0.00862 1.20512 D37 -1.77979 -0.00060 0.00000 0.00343 0.00353 -1.77625 D38 1.64082 -0.00076 0.00000 0.00130 0.00126 1.64208 D39 -1.33546 -0.00048 0.00000 -0.00377 -0.00383 -1.33929 D40 -0.84611 -0.00013 0.00000 -0.02633 -0.02632 -0.87243 D41 1.10809 -0.00035 0.00000 -0.02794 -0.02797 1.08012 D42 -2.95692 0.00021 0.00000 -0.01948 -0.01951 -2.97643 D43 -1.00273 -0.00001 0.00000 -0.02109 -0.02115 -1.02388 D44 1.21129 0.00015 0.00000 -0.01596 -0.01602 1.19527 D45 -3.11770 -0.00007 0.00000 -0.01757 -0.01766 -3.13537 D46 -0.02169 0.00005 0.00000 0.00291 0.00294 -0.01875 D47 -2.99027 0.00015 0.00000 0.00083 0.00082 -2.98946 D48 2.95509 -0.00022 0.00000 0.00856 0.00860 2.96369 D49 -0.01349 -0.00012 0.00000 0.00647 0.00647 -0.00702 D50 0.79219 -0.00067 0.00000 0.00983 0.00966 0.80185 D51 1.96728 -0.00158 0.00000 0.00351 0.00353 1.97081 D52 0.00241 0.00022 0.00000 0.00378 0.00376 0.00617 D53 -2.66624 -0.00032 0.00000 0.02636 0.02646 -2.63978 D54 -1.19141 -0.00093 0.00000 0.02068 0.02066 -1.17074 D55 3.12691 0.00088 0.00000 0.02094 0.02089 -3.13538 D56 0.45826 0.00034 0.00000 0.04352 0.04359 0.50185 D57 0.01083 -0.00020 0.00000 -0.01243 -0.01239 -0.00156 D58 -3.11728 -0.00071 0.00000 -0.02591 -0.02590 3.14000 D59 -1.89868 0.00086 0.00000 0.01811 0.01815 -1.88053 D60 1.77905 0.00040 0.00000 -0.00283 -0.00285 1.77620 D61 -0.01390 -0.00015 0.00000 0.00591 0.00592 -0.00798 D62 -2.61936 -0.00062 0.00000 -0.01503 -0.01508 -2.63444 D63 2.61717 0.00039 0.00000 -0.01360 -0.01349 2.60368 D64 0.01171 -0.00007 0.00000 -0.03454 -0.03449 -0.02278 D65 -1.42541 -0.00011 0.00000 0.00428 0.00427 -1.42115 D66 2.28698 -0.00089 0.00000 0.02620 0.02607 2.31305 D67 0.02109 0.00004 0.00000 -0.01379 -0.01377 0.00732 D68 -3.11508 -0.00028 0.00000 -0.01951 -0.01951 -3.13460 D69 2.66100 0.00059 0.00000 0.00727 0.00729 2.66828 D70 -0.47518 0.00028 0.00000 0.00155 0.00155 -0.47363 D71 -0.01952 0.00009 0.00000 0.01609 0.01608 -0.00344 D72 3.11779 0.00034 0.00000 0.02062 0.02062 3.13841 Item Value Threshold Converged? Maximum Force 0.003187 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.053811 0.001800 NO RMS Displacement 0.017035 0.001200 NO Predicted change in Energy=-8.066716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456738 -1.004915 1.979839 2 6 0 0.743534 -0.492603 2.699815 3 6 0 0.689496 1.002576 2.973382 4 6 0 -0.524477 1.669206 2.424942 5 6 0 -1.735895 0.977786 2.400548 6 6 0 -1.698520 -0.401408 2.182871 7 1 0 1.616539 1.502799 2.582168 8 1 0 1.676139 -0.745952 2.125192 9 1 0 0.816609 -1.047999 3.675733 10 1 0 -0.394381 -2.045800 1.622859 11 1 0 -0.513420 2.771167 2.415746 12 1 0 -2.694890 1.515209 2.397946 13 1 0 -2.628333 -0.963482 2.013450 14 1 0 0.684041 1.171700 4.086910 15 6 0 1.202842 1.846643 0.172585 16 6 0 -0.199065 1.364501 0.300628 17 6 0 -0.182259 -0.025411 0.058342 18 6 0 1.229902 -0.397319 -0.230225 19 8 0 2.036111 0.756622 -0.149415 20 1 0 -1.031645 2.036744 0.080833 21 1 0 -1.003208 -0.612217 -0.360315 22 8 0 1.806966 -1.436436 -0.507302 23 8 0 1.752049 2.931051 0.282416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490463 0.000000 3 C 2.516147 1.520959 0.000000 4 C 2.711757 2.521274 1.489601 0.000000 5 C 2.396735 2.898132 2.492242 1.395059 0.000000 6 C 1.395516 2.497834 2.880746 2.392575 1.396767 7 H 3.309064 2.181194 1.123691 2.153221 3.398152 8 H 2.153451 1.124335 2.179505 3.281089 3.832632 9 H 2.121161 1.125265 2.171246 3.278138 3.499310 10 H 1.102164 2.206152 3.505894 3.802831 3.398019 11 H 3.801582 3.508963 2.210403 1.102056 2.170459 12 H 3.396345 3.993143 3.471021 2.176037 1.099319 13 H 2.172251 3.473084 3.974273 3.395082 2.171362 14 H 3.237093 2.167366 1.126311 2.114276 2.955927 15 C 3.761882 3.474180 2.969923 2.843981 3.788787 16 C 2.915523 3.177015 2.839744 2.170587 2.630791 17 C 2.174148 2.837735 3.211569 2.930808 2.984312 18 C 2.845753 2.971660 3.537632 3.794507 4.196169 19 O 3.721697 3.368891 3.409652 3.743893 4.558426 20 H 3.631588 4.050669 3.521175 2.426345 2.645456 21 H 2.434987 3.525594 4.072633 3.632043 3.269145 22 O 3.390639 3.508177 4.394619 4.866076 5.180340 23 O 4.822013 4.310721 3.476972 3.371237 4.524100 6 7 8 9 10 6 C 0.000000 7 H 3.843834 0.000000 8 H 3.392692 2.295487 0.000000 9 H 2.995428 2.888311 1.798388 0.000000 10 H 2.172192 4.190063 2.495795 2.583872 0.000000 11 H 3.394691 2.484588 4.153158 4.235867 4.883238 12 H 2.170814 4.315381 4.928807 4.531379 4.309743 13 H 1.099629 4.942158 4.311414 3.825958 2.512870 14 H 3.431709 1.800952 2.917188 2.261350 4.193667 15 C 4.184840 2.468900 3.279975 4.560721 4.450340 16 C 2.984902 2.919070 3.361463 4.271192 3.662867 17 C 2.637052 3.455546 2.871357 3.889594 2.564114 18 C 3.794563 3.416064 2.422532 3.981293 2.964743 19 O 4.552808 2.862580 2.749754 4.401772 4.111182 20 H 3.287533 3.681664 4.388040 5.084780 4.410342 21 H 2.644938 4.471529 3.657121 4.448744 2.521668 22 O 4.538363 4.268512 2.724685 4.316187 3.123273 23 O 5.159790 2.710557 4.113627 5.312483 5.583277 11 12 13 14 15 11 H 0.000000 12 H 2.517252 0.000000 13 H 4.310720 2.509218 0.000000 14 H 2.604802 3.793122 4.453096 0.000000 15 C 2.971881 4.500488 5.095438 4.005826 0.000000 16 C 2.559542 3.263525 3.775527 3.892683 1.488018 17 C 3.672584 3.763054 3.268899 4.291027 2.331554 18 C 4.481032 5.095983 4.498955 4.625736 2.279990 19 O 4.139874 5.426497 5.421603 4.466187 1.409314 20 H 2.501950 2.899551 3.909703 4.443032 2.244435 21 H 4.403828 3.872433 2.898134 5.080057 3.346137 22 O 5.624263 6.117138 5.123451 5.400936 3.406732 23 O 3.115929 5.123997 6.111596 4.325520 1.220504 16 17 18 19 20 16 C 0.000000 17 C 1.410972 0.000000 18 C 2.329756 1.488552 0.000000 19 O 2.359675 2.361335 1.409994 0.000000 20 H 1.092433 2.230347 3.337067 3.332094 0.000000 21 H 2.234034 1.092508 2.247195 3.340009 2.685594 22 O 3.538667 2.503589 1.220466 2.233852 4.524002 23 O 2.502250 3.540116 3.407856 2.235018 2.930763 21 22 23 21 H 0.000000 22 O 2.932238 0.000000 23 O 4.534236 4.438650 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 1.346060 1.373520 0.160114 2 6 0 0.956735 0.743460 1.453532 3 6 0 1.020752 -0.775921 1.427029 4 6 0 1.409160 -1.336898 0.102886 5 6 0 2.316972 -0.642976 -0.697450 6 6 0 2.291108 0.752994 -0.657992 7 1 0 0.040111 -1.211895 1.760124 8 1 0 -0.073120 1.080787 1.753095 9 1 0 1.656019 1.132556 2.244624 10 1 0 1.166697 2.458135 0.081340 11 1 0 1.272003 -2.422793 -0.025750 12 1 0 2.926398 -1.166714 -1.447651 13 1 0 2.885080 1.341040 -1.372542 14 1 0 1.791253 -1.123558 2.171376 15 6 0 -1.408560 -1.157303 -0.238334 16 6 0 -0.283229 -0.693411 -1.094274 17 6 0 -0.310862 0.717261 -1.085218 18 6 0 -1.461338 1.122068 -0.231799 19 8 0 -2.097337 -0.034804 0.263415 20 1 0 0.069456 -1.315720 -1.919958 21 1 0 0.033848 1.369483 -1.891043 22 8 0 -1.944780 2.188679 0.111946 23 8 0 -1.836449 -2.248636 0.101568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197461 0.8743104 0.6716071 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 470.0048773171 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.006697 -0.000940 0.003844 Ang= 0.89 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) = -0.502758292168E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321117 0.000625086 -0.000207419 2 6 -0.000524937 -0.000181883 -0.001877338 3 6 0.000197942 0.001312436 0.000681214 4 6 -0.000793380 -0.000545475 -0.001808849 5 6 0.000593038 -0.001363532 0.000841001 6 6 0.000440559 -0.000259368 -0.000666461 7 1 0.000029840 -0.000194959 -0.000600404 8 1 -0.000019689 0.000070482 -0.000054371 9 1 -0.000295194 0.000001082 0.000406820 10 1 -0.000003463 -0.000003106 -0.000056085 11 1 0.000574611 -0.000010520 0.000154681 12 1 0.000165720 0.000186921 -0.000052108 13 1 -0.000006491 0.000118139 -0.000113752 14 1 0.000284952 0.000179167 0.000212699 15 6 -0.000016748 -0.000345013 0.000661565 16 6 -0.000622811 0.000188551 -0.000627870 17 6 0.000684186 0.000275110 0.000779995 18 6 -0.000110323 -0.000064251 0.000946040 19 8 0.000035642 -0.000159163 0.000584575 20 1 -0.000425430 0.000434192 0.000744683 21 1 -0.000040933 -0.000225516 0.000439384 22 8 -0.000056328 0.000062797 -0.000157704 23 8 0.000230355 -0.000101179 -0.000230297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877338 RMS 0.000549190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003211273 RMS 0.000572737 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 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04005 0.00148 0.00536 0.00905 0.01208 Eigenvalues --- 0.01363 0.01515 0.01781 0.01944 0.02076 Eigenvalues --- 0.02330 0.02477 0.02767 0.03310 0.03746 Eigenvalues --- 0.04368 0.05301 0.05693 0.05923 0.06599 Eigenvalues --- 0.06862 0.07618 0.08634 0.08834 0.09436 Eigenvalues --- 0.10611 0.10805 0.11167 0.11771 0.11952 Eigenvalues --- 0.12953 0.14128 0.16324 0.18238 0.18461 Eigenvalues --- 0.20442 0.23251 0.25802 0.26615 0.30471 Eigenvalues --- 0.30828 0.32212 0.33198 0.34388 0.35165 Eigenvalues --- 0.35282 0.36199 0.36916 0.37533 0.38248 Eigenvalues --- 0.38775 0.41901 0.46657 0.48135 0.50510 Eigenvalues --- 0.55796 0.65703 0.72025 0.77757 0.88481 Eigenvalues --- 1.18825 1.20233 1.74419 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D69 1 -0.33034 -0.27687 0.24918 0.22419 -0.22245 D70 D60 D53 D8 D50 1 -0.21818 0.19656 0.18913 0.18160 -0.16473 RFO step: Lambda0=8.985047063D-06 Lambda=-1.31106290D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00920155 RMS(Int)= 0.00003458 Iteration 2 RMS(Cart)= 0.00004844 RMS(Int)= 0.00001362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81657 -0.00047 0.00000 -0.00132 -0.00132 2.81524 R2 2.63714 -0.00101 0.00000 -0.00130 -0.00130 2.63584 R3 2.08279 0.00002 0.00000 0.00051 0.00051 2.08330 R4 2.87420 0.00050 0.00000 0.00316 0.00315 2.87735 R5 2.12469 0.00000 0.00000 0.00024 0.00024 2.12492 R6 2.12644 0.00033 0.00000 0.00259 0.00259 2.12903 R7 2.81494 -0.00067 0.00000 -0.00137 -0.00137 2.81357 R8 2.12347 0.00015 0.00000 0.00055 0.00055 2.12401 R9 2.12842 0.00024 0.00000 -0.00192 -0.00192 2.12650 R10 2.63628 -0.00006 0.00000 -0.00156 -0.00155 2.63473 R11 2.08258 0.00017 0.00000 0.00015 0.00016 2.08274 R12 4.10182 -0.00321 0.00000 0.00874 0.00874 4.11056 R13 4.58513 -0.00071 0.00000 -0.01162 -0.01161 4.57352 R14 2.63951 -0.00046 0.00000 -0.00081 -0.00081 2.63870 R15 2.07741 -0.00005 0.00000 0.00027 0.00027 2.07768 R16 2.07800 -0.00004 0.00000 -0.00024 -0.00024 2.07776 R17 4.72800 0.00045 0.00000 -0.00151 -0.00152 4.72648 R18 2.81195 0.00006 0.00000 0.00090 0.00091 2.81286 R19 2.66322 -0.00003 0.00000 0.00202 0.00201 2.66523 R20 2.30642 -0.00001 0.00000 0.00018 0.00018 2.30660 R21 2.66635 -0.00028 0.00000 -0.00123 -0.00122 2.66513 R22 2.06440 0.00097 0.00000 0.00108 0.00109 2.06549 R23 2.81295 -0.00036 0.00000 -0.00060 -0.00060 2.81235 R24 2.06454 -0.00002 0.00000 0.00047 0.00047 2.06501 R25 2.66450 -0.00014 0.00000 -0.00164 -0.00165 2.66286 R26 2.30635 -0.00004 0.00000 0.00024 0.00024 2.30659 A1 2.09169 0.00009 0.00000 0.00255 0.00254 2.09423 A2 2.02140 0.00003 0.00000 -0.00052 -0.00053 2.02088 A3 2.10120 -0.00009 0.00000 -0.00047 -0.00046 2.10074 A4 1.97814 0.00067 0.00000 0.00551 0.00549 1.98363 A5 1.92159 -0.00025 0.00000 0.00024 0.00025 1.92184 A6 1.87715 -0.00018 0.00000 -0.00180 -0.00179 1.87537 A7 1.92081 -0.00023 0.00000 -0.00202 -0.00200 1.91880 A8 1.90871 -0.00027 0.00000 -0.00254 -0.00255 1.90616 A9 1.85268 0.00024 0.00000 0.00025 0.00024 1.85292 A10 1.98523 -0.00113 0.00000 -0.00775 -0.00777 1.97746 A11 1.92376 0.00001 0.00000 -0.00307 -0.00307 1.92069 A12 1.90245 0.00060 0.00000 0.00365 0.00366 1.90612 A13 1.92297 0.00032 0.00000 0.00143 0.00140 1.92438 A14 1.86801 0.00041 0.00000 0.00470 0.00470 1.87271 A15 1.85600 -0.00013 0.00000 0.00198 0.00197 1.85797 A16 2.08555 0.00048 0.00000 0.00158 0.00158 2.08713 A17 2.02905 -0.00052 0.00000 -0.01054 -0.01054 2.01851 A18 1.74704 -0.00135 0.00000 -0.00216 -0.00212 1.74491 A19 2.20662 -0.00109 0.00000 -0.00157 -0.00159 2.20503 A20 2.09919 0.00029 0.00000 0.00706 0.00705 2.10624 A21 1.61431 -0.00005 0.00000 0.00172 0.00170 1.61601 A22 1.44715 0.00002 0.00000 0.00461 0.00461 1.45177 A23 1.70187 0.00077 0.00000 0.00585 0.00583 1.70770 A24 2.05881 0.00032 0.00000 0.00275 0.00274 2.06155 A25 2.11212 -0.00032 0.00000 -0.00470 -0.00470 2.10742 A26 2.10098 -0.00008 0.00000 0.00136 0.00136 2.10234 A27 2.06406 -0.00040 0.00000 -0.00311 -0.00313 2.06093 A28 2.10476 0.00019 0.00000 0.00243 0.00244 2.10720 A29 2.10146 0.00013 0.00000 0.00046 0.00047 2.10193 A30 1.90297 -0.00012 0.00000 0.00018 0.00019 1.90316 A31 2.35193 0.00040 0.00000 0.00263 0.00262 2.35455 A32 2.02829 -0.00028 0.00000 -0.00281 -0.00282 2.02547 A33 1.75176 -0.00041 0.00000 -0.00166 -0.00165 1.75010 A34 1.88402 -0.00160 0.00000 -0.00173 -0.00172 1.88229 A35 1.86835 -0.00003 0.00000 -0.00175 -0.00177 1.86658 A36 2.09593 -0.00002 0.00000 0.00385 0.00379 2.09972 A37 2.19039 0.00057 0.00000 0.00601 0.00596 2.19635 A38 1.86576 0.00012 0.00000 0.00223 0.00224 1.86800 A39 2.19685 -0.00005 0.00000 -0.00284 -0.00284 2.19401 A40 2.09947 0.00011 0.00000 0.00127 0.00127 2.10074 A41 1.90377 0.00001 0.00000 -0.00061 -0.00061 1.90316 A42 2.35363 -0.00002 0.00000 -0.00067 -0.00067 2.35295 A43 2.02579 0.00001 0.00000 0.00128 0.00128 2.02707 A44 1.88390 0.00001 0.00000 -0.00008 -0.00008 1.88382 A45 1.40505 -0.00106 0.00000 0.00971 0.00969 1.41474 D1 -0.54730 -0.00001 0.00000 0.01173 0.01175 -0.53554 D2 -2.70715 -0.00001 0.00000 0.01017 0.01018 -2.69697 D3 1.56471 -0.00006 0.00000 0.01074 0.01075 1.57547 D4 2.98276 -0.00007 0.00000 0.00768 0.00770 2.99046 D5 0.82290 -0.00007 0.00000 0.00612 0.00613 0.82903 D6 -1.18842 -0.00012 0.00000 0.00670 0.00670 -1.18172 D7 0.60406 0.00006 0.00000 -0.01110 -0.01109 0.59297 D8 -2.70875 -0.00039 0.00000 -0.01256 -0.01256 -2.72131 D9 -2.94389 0.00015 0.00000 -0.00684 -0.00682 -2.95071 D10 0.02648 -0.00029 0.00000 -0.00829 -0.00829 0.01819 D11 -0.03791 -0.00012 0.00000 -0.01080 -0.01079 -0.04869 D12 -2.20752 0.00030 0.00000 -0.00451 -0.00452 -2.21204 D13 2.04483 0.00010 0.00000 -0.00728 -0.00728 2.03755 D14 2.12237 -0.00014 0.00000 -0.00801 -0.00799 2.11438 D15 -0.04724 0.00028 0.00000 -0.00172 -0.00173 -0.04897 D16 -2.07807 0.00008 0.00000 -0.00449 -0.00449 -2.08256 D17 -2.13204 -0.00015 0.00000 -0.01034 -0.01031 -2.14235 D18 1.98154 0.00027 0.00000 -0.00404 -0.00405 1.97749 D19 -0.04930 0.00007 0.00000 -0.00681 -0.00681 -0.05611 D20 0.59958 -0.00007 0.00000 0.00870 0.00867 0.60826 D21 -2.93220 0.00067 0.00000 0.00515 0.00514 -2.92706 D22 -1.12328 0.00067 0.00000 0.00753 0.00752 -1.11576 D23 -1.21498 0.00030 0.00000 0.00174 0.00173 -1.21325 D24 2.76962 -0.00066 0.00000 -0.00002 -0.00003 2.76959 D25 -0.76216 0.00008 0.00000 -0.00356 -0.00357 -0.76573 D26 1.04675 0.00008 0.00000 -0.00118 -0.00118 1.04557 D27 0.95505 -0.00029 0.00000 -0.00697 -0.00697 0.94808 D28 -1.50264 -0.00042 0.00000 0.00564 0.00563 -1.49701 D29 1.24876 0.00032 0.00000 0.00209 0.00209 1.25085 D30 3.05767 0.00032 0.00000 0.00447 0.00448 3.06215 D31 2.96597 -0.00005 0.00000 -0.00132 -0.00131 2.96466 D32 -0.59390 -0.00002 0.00000 -0.00843 -0.00846 -0.60236 D33 2.70791 0.00049 0.00000 -0.00436 -0.00438 2.70353 D34 2.95375 -0.00061 0.00000 -0.00072 -0.00070 2.95304 D35 -0.02763 -0.00010 0.00000 0.00335 0.00337 -0.02426 D36 1.20512 -0.00153 0.00000 -0.00964 -0.00964 1.19548 D37 -1.77625 -0.00101 0.00000 -0.00557 -0.00557 -1.78182 D38 1.64208 -0.00116 0.00000 -0.00697 -0.00700 1.63508 D39 -1.33929 -0.00065 0.00000 -0.00290 -0.00293 -1.34222 D40 -0.87243 0.00082 0.00000 0.01163 0.01163 -0.86080 D41 1.08012 0.00009 0.00000 0.00844 0.00843 1.08855 D42 -2.97643 0.00055 0.00000 0.00993 0.00995 -2.96648 D43 -1.02388 -0.00018 0.00000 0.00674 0.00675 -1.01714 D44 1.19527 0.00016 0.00000 0.00168 0.00168 1.19694 D45 -3.13537 -0.00057 0.00000 -0.00151 -0.00153 -3.13689 D46 -0.01875 -0.00038 0.00000 0.00700 0.00699 -0.01176 D47 -2.98946 0.00006 0.00000 0.00825 0.00825 -2.98120 D48 2.96369 -0.00091 0.00000 0.00237 0.00235 2.96604 D49 -0.00702 -0.00047 0.00000 0.00362 0.00362 -0.00340 D50 0.80185 -0.00067 0.00000 0.00142 0.00141 0.80326 D51 1.97081 -0.00158 0.00000 0.00035 0.00036 1.97117 D52 0.00617 0.00035 0.00000 0.00349 0.00349 0.00966 D53 -2.63978 -0.00073 0.00000 -0.01244 -0.01243 -2.65220 D54 -1.17074 -0.00117 0.00000 -0.00239 -0.00239 -1.17314 D55 -3.13538 0.00076 0.00000 0.00075 0.00074 -3.13465 D56 0.50185 -0.00032 0.00000 -0.01518 -0.01518 0.48667 D57 -0.00156 -0.00025 0.00000 -0.00279 -0.00279 -0.00435 D58 3.14000 -0.00057 0.00000 -0.00062 -0.00062 3.13938 D59 -1.88053 0.00085 0.00000 0.00064 0.00063 -1.87990 D60 1.77620 0.00044 0.00000 -0.00133 -0.00134 1.77486 D61 -0.00798 -0.00031 0.00000 -0.00273 -0.00273 -0.01071 D62 -2.63444 -0.00071 0.00000 -0.00470 -0.00470 -2.63913 D63 2.60368 0.00063 0.00000 0.01333 0.01334 2.61702 D64 -0.02278 0.00022 0.00000 0.01136 0.01137 -0.01141 D65 -1.42115 -0.00005 0.00000 0.00705 0.00708 -1.41407 D66 2.31305 -0.00113 0.00000 -0.00955 -0.00957 2.30347 D67 0.00732 0.00017 0.00000 0.00112 0.00112 0.00844 D68 -3.13460 0.00004 0.00000 0.00357 0.00356 -3.13103 D69 2.66828 0.00049 0.00000 0.00148 0.00148 2.66976 D70 -0.47363 0.00036 0.00000 0.00392 0.00392 -0.46971 D71 -0.00344 0.00006 0.00000 0.00109 0.00109 -0.00235 D72 3.13841 0.00015 0.00000 -0.00084 -0.00084 3.13756 Item Value Threshold Converged? Maximum Force 0.003211 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.038806 0.001800 NO RMS Displacement 0.009216 0.001200 NO Predicted change in Energy=-6.132204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455396 -1.001194 1.974601 2 6 0 0.745223 -0.482791 2.688159 3 6 0 0.687265 1.011334 2.975598 4 6 0 -0.530242 1.669786 2.427082 5 6 0 -1.737993 0.973590 2.403745 6 6 0 -1.699320 -0.403834 2.177974 7 1 0 1.612327 1.515273 2.583634 8 1 0 1.675958 -0.725417 2.105687 9 1 0 0.828753 -1.044597 3.661148 10 1 0 -0.388761 -2.041999 1.617322 11 1 0 -0.516280 2.771832 2.423938 12 1 0 -2.696919 1.511431 2.404736 13 1 0 -2.627938 -0.965611 2.001962 14 1 0 0.682977 1.174334 4.089016 15 6 0 1.206705 1.838182 0.178360 16 6 0 -0.198587 1.362632 0.299358 17 6 0 -0.184281 -0.027216 0.060335 18 6 0 1.226750 -0.406241 -0.222801 19 8 0 2.037013 0.743708 -0.140836 20 1 0 -1.030130 2.039833 0.088161 21 1 0 -1.007701 -0.610829 -0.358584 22 8 0 1.798792 -1.448670 -0.498401 23 8 0 1.763183 2.918927 0.288755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489762 0.000000 3 C 2.521496 1.522626 0.000000 4 C 2.710070 2.515663 1.488876 0.000000 5 C 2.393531 2.892801 2.492050 1.394237 0.000000 6 C 1.394828 2.498462 2.886987 2.393471 1.396340 7 H 3.313458 2.180609 1.123980 2.153830 3.398592 8 H 2.153116 1.124459 2.179579 3.272249 3.824987 9 H 2.120227 1.126636 2.171830 3.276837 3.498903 10 H 1.102435 2.205389 3.510782 3.801721 3.395977 11 H 3.800176 3.500539 2.202771 1.102138 2.174089 12 H 3.394514 3.988181 3.468239 2.172571 1.099461 13 H 2.173005 3.475945 3.980809 3.395051 2.171158 14 H 3.240304 2.170793 1.125294 2.116459 2.956609 15 C 3.748482 3.449489 2.962775 2.846417 3.790923 16 C 2.908619 3.162710 2.840846 2.175212 2.636203 17 C 2.164844 2.824355 3.215111 2.932746 2.984494 18 C 2.830576 2.951511 3.539819 3.797208 4.194327 19 O 3.705653 3.343087 3.406700 3.747348 4.558334 20 H 3.624475 4.034291 3.513481 2.420202 2.645727 21 H 2.429233 3.517353 4.076897 3.631681 3.267134 22 O 3.375994 3.492434 4.399521 4.869047 5.176740 23 O 4.809524 4.285448 3.466358 3.375291 4.529432 6 7 8 9 10 6 C 0.000000 7 H 3.848966 0.000000 8 H 3.391333 2.291980 0.000000 9 H 3.000256 2.885820 1.799747 0.000000 10 H 2.171515 4.194317 2.496989 2.579607 0.000000 11 H 3.397784 2.476976 4.139799 4.231421 4.882608 12 H 2.171374 4.312960 4.920871 4.532352 4.309812 13 H 1.099502 4.947016 4.311841 3.835081 2.514055 14 H 3.437737 1.801695 2.920387 2.264504 4.195557 15 C 4.179721 2.460516 3.241424 4.536857 4.435305 16 C 2.983588 2.919011 3.337169 4.260494 3.655778 17 C 2.630889 3.460362 2.851568 3.876487 2.554481 18 C 3.784919 3.423005 2.392805 3.956129 2.944764 19 O 4.544658 2.863286 2.708423 4.371842 4.090925 20 H 3.284302 3.672211 4.363477 5.073006 4.405797 21 H 2.637292 4.476773 3.645241 4.440603 2.517050 22 O 4.526748 4.280031 2.705450 4.290233 3.100599 23 O 5.157404 2.694341 4.073093 5.287316 5.568370 11 12 13 14 15 11 H 0.000000 12 H 2.518763 0.000000 13 H 4.313425 2.510522 0.000000 14 H 2.600519 3.791323 4.460641 0.000000 15 C 2.980435 4.505751 5.088346 4.001026 0.000000 16 C 2.569166 3.270538 3.771117 3.895397 1.488501 17 C 3.678520 3.765236 3.259135 4.292567 2.329910 18 C 4.488154 5.096724 4.485653 4.624464 2.280081 19 O 4.148572 5.429498 5.410649 4.462118 1.410380 20 H 2.501144 2.902398 3.904909 4.437417 2.247717 21 H 4.407529 3.872129 2.884998 5.081962 3.345079 22 O 5.631364 6.115703 5.106965 5.400888 3.407634 23 O 3.126755 5.133316 6.107917 4.318846 1.220600 16 17 18 19 20 16 C 0.000000 17 C 1.410324 0.000000 18 C 2.330912 1.488232 0.000000 19 O 2.361090 2.359860 1.409123 0.000000 20 H 1.093009 2.233590 3.342676 3.337626 0.000000 21 H 2.232061 1.092756 2.247902 3.339531 2.688139 22 O 3.539684 2.503057 1.220592 2.234083 4.529515 23 O 2.504139 3.539004 3.406786 2.234079 2.935242 21 22 23 21 H 0.000000 22 O 2.932222 0.000000 23 O 4.533875 4.438106 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 1.328234 1.376907 0.171058 2 6 0 0.932427 0.730090 1.453382 3 6 0 1.020648 -0.789690 1.423731 4 6 0 1.422550 -1.330483 0.096038 5 6 0 2.327378 -0.619795 -0.691430 6 6 0 2.284015 0.775178 -0.647448 7 1 0 0.042305 -1.238808 1.746948 8 1 0 -0.106609 1.048324 1.742417 9 1 0 1.616416 1.125608 2.256522 10 1 0 1.137827 2.460557 0.101705 11 1 0 1.296380 -2.417577 -0.034403 12 1 0 2.946567 -1.134768 -1.439909 13 1 0 2.871258 1.373319 -1.358980 14 1 0 1.790105 -1.130594 2.170729 15 6 0 -1.398144 -1.161547 -0.246360 16 6 0 -0.275738 -0.688652 -1.102052 17 6 0 -0.310007 0.721127 -1.083005 18 6 0 -1.462006 1.117568 -0.228273 19 8 0 -2.093120 -0.043740 0.260283 20 1 0 0.090176 -1.308906 -1.924281 21 1 0 0.034643 1.378373 -1.885103 22 8 0 -1.950121 2.181243 0.118404 23 8 0 -1.823660 -2.254972 0.090127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209053 0.8772859 0.6731495 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 470.2984277319 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003185 0.001570 -0.002850 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503110446034E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 0.000114361 -0.000090034 -0.000724792 2 6 0.000518588 -0.000283633 0.000752770 3 6 0.000241016 -0.001204718 -0.001191656 4 6 0.000240582 0.000467618 -0.000477522 5 6 -0.000368434 0.000122378 0.000274092 6 6 0.000217041 0.000008919 -0.000036697 7 1 -0.000111334 -0.000070673 -0.000245205 8 1 -0.000010612 -0.000090277 0.000343774 9 1 -0.000211941 0.000343635 -0.000236239 10 1 0.000046892 -0.000044694 0.000100222 11 1 -0.000413767 0.000053297 -0.000371994 12 1 -0.000056763 -0.000046132 -0.000095410 13 1 0.000016312 -0.000022358 0.000138405 14 1 0.000155121 0.000106035 0.000468488 15 6 0.000033574 -0.000169149 -0.000012479 16 6 0.000257331 0.001107570 0.000174290 17 6 -0.000587892 0.000061698 0.000114966 18 6 -0.000018470 -0.000128467 -0.000037615 19 8 -0.000084632 0.000336433 0.000835817 20 1 0.000182565 -0.000057165 0.000269514 21 1 0.000084821 -0.000283575 0.000155860 22 8 -0.000072077 0.000158566 -0.000078133 23 8 -0.000172281 -0.000275273 -0.000120453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204718 RMS 0.000363959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001196427 RMS 0.000245165 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 26 27 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03955 0.00252 0.00660 0.00950 0.00977 Eigenvalues --- 0.01353 0.01502 0.01784 0.01941 0.02033 Eigenvalues --- 0.02334 0.02509 0.02830 0.03331 0.03748 Eigenvalues --- 0.04372 0.05307 0.05721 0.06199 0.06624 Eigenvalues --- 0.06869 0.07639 0.08639 0.08862 0.09434 Eigenvalues --- 0.10631 0.11058 0.11175 0.11761 0.12007 Eigenvalues --- 0.12963 0.14679 0.16339 0.18233 0.18837 Eigenvalues --- 0.20527 0.23296 0.25811 0.26648 0.30541 Eigenvalues --- 0.30826 0.32214 0.33208 0.34421 0.35180 Eigenvalues --- 0.35279 0.36196 0.36919 0.37639 0.38256 Eigenvalues --- 0.38810 0.41902 0.46665 0.48191 0.50523 Eigenvalues --- 0.55814 0.65730 0.72076 0.77780 0.88604 Eigenvalues --- 1.18826 1.20258 1.74672 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D69 1 -0.32984 -0.28594 0.24578 0.23315 -0.22041 D70 D53 D8 D60 D1 1 -0.21051 0.19791 0.18996 0.18527 -0.17181 RFO step: Lambda0=6.790552612D-07 Lambda=-4.51759370D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00456886 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81524 0.00015 0.00000 0.00078 0.00078 2.81603 R2 2.63584 0.00033 0.00000 0.00071 0.00071 2.63655 R3 2.08330 0.00001 0.00000 -0.00015 -0.00015 2.08315 R4 2.87735 -0.00025 0.00000 -0.00052 -0.00052 2.87683 R5 2.12492 -0.00017 0.00000 -0.00010 -0.00010 2.12482 R6 2.12903 -0.00039 0.00000 -0.00130 -0.00130 2.12774 R7 2.81357 0.00070 0.00000 -0.00017 -0.00017 2.81340 R8 2.12401 -0.00004 0.00000 -0.00018 -0.00018 2.12383 R9 2.12650 0.00048 0.00000 0.00156 0.00156 2.12806 R10 2.63473 0.00015 0.00000 0.00057 0.00057 2.63530 R11 2.08274 0.00018 0.00000 0.00000 0.00000 2.08274 R12 4.11056 -0.00120 0.00000 -0.00077 -0.00077 4.10978 R13 4.57352 -0.00003 0.00000 -0.00682 -0.00682 4.56670 R14 2.63870 0.00038 0.00000 0.00014 0.00015 2.63885 R15 2.07768 0.00003 0.00000 -0.00006 -0.00006 2.07762 R16 2.07776 -0.00002 0.00000 0.00003 0.00003 2.07779 R17 4.72648 -0.00024 0.00000 -0.01687 -0.01687 4.70961 R18 2.81286 -0.00043 0.00000 -0.00067 -0.00067 2.81219 R19 2.66523 -0.00048 0.00000 -0.00073 -0.00074 2.66450 R20 2.30660 -0.00033 0.00000 -0.00011 -0.00011 2.30649 R21 2.66513 0.00006 0.00000 0.00061 0.00061 2.66574 R22 2.06549 -0.00022 0.00000 -0.00071 -0.00071 2.06478 R23 2.81235 -0.00001 0.00000 0.00077 0.00077 2.81312 R24 2.06501 0.00003 0.00000 0.00003 0.00003 2.06504 R25 2.66286 0.00014 0.00000 0.00059 0.00059 2.66345 R26 2.30659 -0.00015 0.00000 -0.00018 -0.00018 2.30641 A1 2.09423 -0.00019 0.00000 -0.00232 -0.00234 2.09190 A2 2.02088 0.00000 0.00000 -0.00021 -0.00021 2.02066 A3 2.10074 0.00012 0.00000 0.00007 0.00007 2.10080 A4 1.98363 -0.00027 0.00000 -0.00130 -0.00131 1.98232 A5 1.92184 0.00006 0.00000 0.00027 0.00027 1.92211 A6 1.87537 0.00020 0.00000 -0.00036 -0.00036 1.87501 A7 1.91880 0.00014 0.00000 0.00008 0.00009 1.91889 A8 1.90616 -0.00008 0.00000 0.00081 0.00081 1.90697 A9 1.85292 -0.00004 0.00000 0.00064 0.00063 1.85355 A10 1.97746 0.00067 0.00000 0.00212 0.00210 1.97956 A11 1.92069 -0.00020 0.00000 -0.00011 -0.00011 1.92058 A12 1.90612 -0.00023 0.00000 -0.00022 -0.00022 1.90590 A13 1.92438 -0.00015 0.00000 -0.00022 -0.00022 1.92416 A14 1.87271 -0.00025 0.00000 -0.00087 -0.00087 1.87184 A15 1.85797 0.00014 0.00000 -0.00089 -0.00090 1.85707 A16 2.08713 -0.00038 0.00000 0.00023 0.00022 2.08735 A17 2.01851 0.00041 0.00000 0.00456 0.00456 2.02306 A18 1.74491 -0.00023 0.00000 -0.00239 -0.00239 1.74253 A19 2.20503 -0.00025 0.00000 -0.00218 -0.00218 2.20285 A20 2.10624 0.00002 0.00000 -0.00326 -0.00326 2.10298 A21 1.61601 0.00021 0.00000 0.00099 0.00099 1.61699 A22 1.45177 0.00027 0.00000 0.00218 0.00218 1.45395 A23 1.70770 -0.00013 0.00000 -0.00274 -0.00274 1.70496 A24 2.06155 -0.00027 0.00000 -0.00048 -0.00049 2.06106 A25 2.10742 0.00020 0.00000 0.00129 0.00130 2.10871 A26 2.10234 0.00007 0.00000 -0.00072 -0.00072 2.10162 A27 2.06093 0.00048 0.00000 0.00067 0.00066 2.06159 A28 2.10720 -0.00022 0.00000 -0.00037 -0.00036 2.10684 A29 2.10193 -0.00023 0.00000 -0.00030 -0.00030 2.10163 A30 1.90316 0.00000 0.00000 0.00047 0.00046 1.90362 A31 2.35455 -0.00001 0.00000 -0.00080 -0.00080 2.35375 A32 2.02547 0.00001 0.00000 0.00033 0.00033 2.02580 A33 1.75010 -0.00042 0.00000 0.00401 0.00401 1.75411 A34 1.88229 -0.00051 0.00000 -0.00084 -0.00084 1.88145 A35 1.86658 0.00028 0.00000 0.00040 0.00039 1.86697 A36 2.09972 -0.00001 0.00000 -0.00100 -0.00099 2.09873 A37 2.19635 -0.00016 0.00000 0.00082 0.00081 2.19717 A38 1.86800 -0.00035 0.00000 -0.00082 -0.00082 1.86718 A39 2.19401 0.00032 0.00000 0.00045 0.00045 2.19446 A40 2.10074 0.00008 0.00000 -0.00154 -0.00154 2.09920 A41 1.90316 0.00004 0.00000 0.00019 0.00018 1.90335 A42 2.35295 0.00000 0.00000 -0.00001 -0.00001 2.35294 A43 2.02707 -0.00004 0.00000 -0.00018 -0.00017 2.02690 A44 1.88382 0.00002 0.00000 -0.00023 -0.00024 1.88357 A45 1.41474 -0.00047 0.00000 0.00505 0.00505 1.41979 D1 -0.53554 -0.00008 0.00000 -0.00981 -0.00981 -0.54535 D2 -2.69697 -0.00011 0.00000 -0.00917 -0.00916 -2.70613 D3 1.57547 -0.00020 0.00000 -0.00986 -0.00986 1.56561 D4 2.99046 0.00008 0.00000 -0.00315 -0.00315 2.98731 D5 0.82903 0.00004 0.00000 -0.00251 -0.00251 0.82652 D6 -1.18172 -0.00005 0.00000 -0.00320 -0.00320 -1.18492 D7 0.59297 0.00005 0.00000 0.00580 0.00580 0.59877 D8 -2.72131 0.00020 0.00000 0.00576 0.00576 -2.71555 D9 -2.95071 -0.00014 0.00000 -0.00126 -0.00126 -2.95197 D10 0.01819 0.00001 0.00000 -0.00130 -0.00130 0.01689 D11 -0.04869 0.00023 0.00000 0.01017 0.01018 -0.03852 D12 -2.21204 0.00010 0.00000 0.00901 0.00901 -2.20303 D13 2.03755 0.00018 0.00000 0.01028 0.01028 2.04783 D14 2.11438 0.00022 0.00000 0.00963 0.00964 2.12402 D15 -0.04897 0.00009 0.00000 0.00847 0.00847 -0.04050 D16 -2.08256 0.00017 0.00000 0.00974 0.00974 -2.07282 D17 -2.14235 0.00020 0.00000 0.01091 0.01092 -2.13143 D18 1.97749 0.00007 0.00000 0.00975 0.00975 1.98724 D19 -0.05611 0.00015 0.00000 0.01102 0.01102 -0.04508 D20 0.60826 -0.00018 0.00000 -0.00719 -0.00719 0.60107 D21 -2.92706 -0.00005 0.00000 -0.00390 -0.00390 -2.93096 D22 -1.11576 -0.00020 0.00000 -0.00697 -0.00698 -1.12274 D23 -1.21325 -0.00005 0.00000 -0.00890 -0.00890 -1.22215 D24 2.76959 -0.00008 0.00000 -0.00596 -0.00596 2.76363 D25 -0.76573 0.00006 0.00000 -0.00267 -0.00267 -0.76839 D26 1.04557 -0.00009 0.00000 -0.00574 -0.00575 1.03983 D27 0.94808 0.00006 0.00000 -0.00767 -0.00767 0.94042 D28 -1.49701 -0.00013 0.00000 -0.00762 -0.00762 -1.50463 D29 1.25085 0.00000 0.00000 -0.00433 -0.00433 1.24653 D30 3.06215 -0.00014 0.00000 -0.00741 -0.00741 3.05475 D31 2.96466 0.00001 0.00000 -0.00933 -0.00933 2.95534 D32 -0.60236 0.00022 0.00000 0.00319 0.00319 -0.59917 D33 2.70353 0.00023 0.00000 0.00263 0.00262 2.70615 D34 2.95304 0.00000 0.00000 -0.00209 -0.00208 2.95096 D35 -0.02426 0.00001 0.00000 -0.00266 -0.00265 -0.02691 D36 1.19548 0.00001 0.00000 0.00104 0.00104 1.19652 D37 -1.78182 0.00002 0.00000 0.00047 0.00047 -1.78135 D38 1.63508 -0.00002 0.00000 0.00204 0.00204 1.63712 D39 -1.34222 -0.00001 0.00000 0.00148 0.00148 -1.34074 D40 -0.86080 -0.00015 0.00000 0.00227 0.00226 -0.85854 D41 1.08855 -0.00018 0.00000 0.00411 0.00410 1.09265 D42 -2.96648 0.00023 0.00000 0.00218 0.00218 -2.96431 D43 -1.01714 0.00020 0.00000 0.00402 0.00402 -1.01312 D44 1.19694 0.00020 0.00000 0.00569 0.00569 1.20263 D45 -3.13689 0.00016 0.00000 0.00753 0.00753 -3.12936 D46 -0.01176 0.00011 0.00000 -0.00209 -0.00209 -0.01385 D47 -2.98120 -0.00004 0.00000 -0.00204 -0.00204 -2.98324 D48 2.96604 0.00012 0.00000 -0.00132 -0.00133 2.96471 D49 -0.00340 -0.00004 0.00000 -0.00128 -0.00128 -0.00468 D50 0.80326 -0.00026 0.00000 -0.00389 -0.00390 0.79936 D51 1.97117 -0.00063 0.00000 -0.00251 -0.00250 1.96867 D52 0.00966 0.00001 0.00000 -0.00333 -0.00333 0.00633 D53 -2.65220 -0.00017 0.00000 -0.00403 -0.00403 -2.65623 D54 -1.17314 -0.00043 0.00000 -0.00501 -0.00500 -1.17814 D55 -3.13465 0.00021 0.00000 -0.00584 -0.00584 -3.14049 D56 0.48667 0.00003 0.00000 -0.00653 -0.00653 0.48014 D57 -0.00435 0.00012 0.00000 0.00620 0.00620 0.00185 D58 3.13938 -0.00004 0.00000 0.00817 0.00817 -3.13563 D59 -1.87990 0.00045 0.00000 -0.00507 -0.00507 -1.88497 D60 1.77486 0.00036 0.00000 -0.00080 -0.00080 1.77407 D61 -0.01071 -0.00012 0.00000 -0.00072 -0.00072 -0.01143 D62 -2.63913 -0.00021 0.00000 0.00355 0.00355 -2.63558 D63 2.61702 0.00013 0.00000 -0.00063 -0.00063 2.61639 D64 -0.01141 0.00004 0.00000 0.00364 0.00365 -0.00776 D65 -1.41407 0.00018 0.00000 -0.00355 -0.00355 -1.41762 D66 2.30347 -0.00017 0.00000 -0.00411 -0.00411 2.29936 D67 0.00844 0.00020 0.00000 0.00456 0.00456 0.01300 D68 -3.13103 -0.00001 0.00000 0.00495 0.00495 -3.12608 D69 2.66976 0.00038 0.00000 0.00125 0.00125 2.67102 D70 -0.46971 0.00017 0.00000 0.00164 0.00164 -0.46806 D71 -0.00235 -0.00020 0.00000 -0.00665 -0.00665 -0.00900 D72 3.13756 -0.00003 0.00000 -0.00696 -0.00696 3.13061 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.022953 0.001800 NO RMS Displacement 0.004572 0.001200 NO Predicted change in Energy=-2.230967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452921 -1.001844 1.973706 2 6 0 0.744727 -0.483972 2.693480 3 6 0 0.687073 1.011119 2.974425 4 6 0 -0.531428 1.669344 2.428095 5 6 0 -1.738715 0.971780 2.403433 6 6 0 -1.697703 -0.405709 2.177997 7 1 0 1.611174 1.513360 2.578314 8 1 0 1.678663 -0.730324 2.117833 9 1 0 0.820028 -1.042443 3.668264 10 1 0 -0.385307 -2.042995 1.617874 11 1 0 -0.522116 2.771431 2.422634 12 1 0 -2.698854 1.507393 2.403612 13 1 0 -2.625614 -0.968944 2.002815 14 1 0 0.686435 1.178942 4.087970 15 6 0 1.209367 1.838185 0.177450 16 6 0 -0.196151 1.365055 0.300944 17 6 0 -0.185293 -0.024929 0.060617 18 6 0 1.224889 -0.405444 -0.226857 19 8 0 2.038041 0.742498 -0.140110 20 1 0 -1.025986 2.044625 0.092610 21 1 0 -1.009477 -0.606339 -0.359894 22 8 0 1.794235 -1.447429 -0.509215 23 8 0 1.766334 2.919103 0.282949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490177 0.000000 3 C 2.520525 1.522350 0.000000 4 C 2.710697 2.517096 1.488785 0.000000 5 C 2.394394 2.893238 2.492394 1.394542 0.000000 6 C 1.395203 2.497461 2.885976 2.393448 1.396417 7 H 3.309425 2.180213 1.123883 2.153519 3.397889 8 H 2.153636 1.124409 2.179363 3.277067 3.828472 9 H 2.119805 1.125950 2.171682 3.273872 3.493430 10 H 1.102354 2.205552 3.509678 3.802535 3.396717 11 H 3.800517 3.503697 2.205745 1.102139 2.172378 12 H 3.394894 3.988459 3.469383 2.173606 1.099431 13 H 2.173136 3.474393 3.979770 3.395150 2.171058 14 H 3.244082 2.171009 1.126120 2.116334 2.960056 15 C 3.749067 3.455244 2.963090 2.850312 3.794317 16 C 2.909686 3.166761 2.837756 2.174804 2.637163 17 C 2.164693 2.829774 3.213206 2.931777 2.982505 18 C 2.830763 2.960589 3.541765 3.799758 4.195011 19 O 3.703490 3.347555 3.405525 3.749252 4.559174 20 H 3.626003 4.036551 3.508214 2.416591 2.645540 21 H 2.431433 3.523534 4.075798 3.630447 3.264693 22 O 3.378336 3.505278 4.405226 4.873476 5.178593 23 O 4.812232 4.293630 3.471203 3.382789 4.535845 6 7 8 9 10 6 C 0.000000 7 H 3.846004 0.000000 8 H 3.392468 2.291443 0.000000 9 H 2.994210 2.888950 1.799586 0.000000 10 H 2.171825 4.189993 2.496606 2.580317 0.000000 11 H 3.396479 2.481513 4.147121 4.230671 4.883139 12 H 2.170983 4.313572 4.924602 4.525875 4.309889 13 H 1.099518 4.944027 4.312420 3.827737 2.514108 14 H 3.441400 1.801676 2.917404 2.264630 4.198914 15 C 4.181902 2.455832 3.253085 4.542619 4.436368 16 C 2.985564 2.911157 3.347630 4.262336 3.658537 17 C 2.629767 3.454334 2.864271 3.880866 2.556882 18 C 3.784820 3.420527 2.410193 3.967575 2.945732 19 O 4.543983 2.857669 2.719681 4.378731 4.089266 20 H 3.286971 3.662729 4.372298 5.071790 4.409709 21 H 2.637194 4.471465 3.657950 4.445597 2.522922 22 O 4.527683 4.281660 2.725615 4.308645 3.103162 23 O 5.161892 2.696088 4.085682 5.296197 5.570817 11 12 13 14 15 11 H 0.000000 12 H 2.517209 0.000000 13 H 4.311769 2.509631 0.000000 14 H 2.601915 3.795409 4.464409 0.000000 15 C 2.984934 4.509923 5.091071 4.000028 0.000000 16 C 2.566264 3.271849 3.774414 3.892963 1.488147 17 C 3.675894 3.762396 3.258598 4.292875 2.330218 18 C 4.490474 5.096476 4.485012 4.627952 2.279819 19 O 4.151942 5.430816 5.410253 4.460267 1.409991 20 H 2.492216 2.903073 3.910152 4.432233 2.246467 21 H 4.403329 3.867663 2.885441 5.083978 3.344802 22 O 5.635601 6.115831 5.106300 5.409173 3.407174 23 O 3.136409 5.140821 6.112614 4.321172 1.220544 16 17 18 19 20 16 C 0.000000 17 C 1.410648 0.000000 18 C 2.330792 1.488639 0.000000 19 O 2.360872 2.360603 1.409437 0.000000 20 H 1.092632 2.234019 3.342354 3.337357 0.000000 21 H 2.232621 1.092770 2.247320 3.339915 2.689356 22 O 3.539500 2.503347 1.220498 2.234158 4.528828 23 O 2.503345 3.539152 3.406710 2.233923 2.932233 21 22 23 21 H 0.000000 22 O 2.930961 0.000000 23 O 4.532892 4.437894 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 1.328606 1.375809 0.172519 2 6 0 0.940792 0.727280 1.456901 3 6 0 1.022452 -0.792448 1.420709 4 6 0 1.423801 -1.332033 0.092458 5 6 0 2.326943 -0.619712 -0.696009 6 6 0 2.283741 0.775218 -0.648212 7 1 0 0.042109 -1.238582 1.741650 8 1 0 -0.094463 1.048745 1.755570 9 1 0 1.633246 1.117566 2.254364 10 1 0 1.139606 2.459841 0.106655 11 1 0 1.297879 -2.418404 -0.044118 12 1 0 2.944832 -1.132006 -1.447353 13 1 0 2.870663 1.374962 -1.358684 14 1 0 1.789826 -1.139994 2.168034 15 6 0 -1.401387 -1.159833 -0.243603 16 6 0 -0.278258 -0.689796 -1.099306 17 6 0 -0.309475 0.720397 -1.081683 18 6 0 -1.461913 1.119127 -0.227900 19 8 0 -2.091889 -0.041001 0.265803 20 1 0 0.086178 -1.312188 -1.920074 21 1 0 0.033707 1.376433 -1.885418 22 8 0 -1.951224 2.183575 0.114358 23 8 0 -1.831311 -2.252627 0.089106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208015 0.8759712 0.6723850 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 470.1922884342 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000288 -0.000564 0.000533 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503385166552E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.000069171 0.000155449 -0.000443450 2 6 0.000193824 -0.000086674 -0.000172539 3 6 0.000327512 -0.000572171 -0.000301567 4 6 -0.000115566 0.000186854 -0.001059038 5 6 -0.000112137 -0.000427870 0.000383617 6 6 0.000118389 0.000180807 -0.000210493 7 1 -0.000049647 -0.000019115 -0.000265604 8 1 -0.000075191 -0.000039685 0.000126393 9 1 -0.000161928 0.000170670 0.000096463 10 1 0.000043455 0.000001347 -0.000074706 11 1 -0.000014568 0.000012190 -0.000095156 12 1 0.000019417 0.000036891 -0.000041498 13 1 0.000012833 -0.000014616 0.000073018 14 1 0.000171131 -0.000007138 0.000053987 15 6 -0.000001072 -0.000111222 0.000014964 16 6 -0.000059888 0.000738848 0.000429059 17 6 -0.000043248 -0.000003144 0.000147874 18 6 -0.000050109 0.000028201 0.000430601 19 8 -0.000178804 -0.000005548 0.000569805 20 1 -0.000073936 0.000035528 0.000042942 21 1 0.000017732 -0.000256681 0.000289720 22 8 -0.000035090 0.000078687 -0.000011569 23 8 -0.000002281 -0.000081608 0.000017176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059038 RMS 0.000244883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002099386 RMS 0.000307945 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 26 27 28 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 --- -0.03808 0.00227 0.00632 0.00949 0.01081 Eigenvalues --- 0.01376 0.01518 0.01748 0.01946 0.01996 Eigenvalues --- 0.02332 0.02536 0.02839 0.03289 0.03727 Eigenvalues --- 0.04374 0.05306 0.05723 0.06181 0.06618 Eigenvalues --- 0.06860 0.07635 0.08625 0.08861 0.09434 Eigenvalues --- 0.10604 0.11045 0.11175 0.11750 0.12007 Eigenvalues --- 0.12963 0.14679 0.16349 0.18206 0.18816 Eigenvalues --- 0.20533 0.23292 0.25812 0.26675 0.30550 Eigenvalues --- 0.30820 0.32216 0.33215 0.34421 0.35164 Eigenvalues --- 0.35270 0.36195 0.36918 0.37631 0.38259 Eigenvalues --- 0.38820 0.41899 0.46683 0.48187 0.50525 Eigenvalues --- 0.55824 0.65749 0.72068 0.77721 0.88602 Eigenvalues --- 1.18823 1.20260 1.73044 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D69 1 -0.31909 -0.27960 0.24818 0.23364 -0.21964 D70 D8 D53 D1 D60 1 -0.20389 0.18579 0.18535 -0.18051 0.17689 RFO step: Lambda0=7.109211838D-07 Lambda=-2.73793363D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00549002 RMS(Int)= 0.00002297 Iteration 2 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81603 -0.00005 0.00000 -0.00020 -0.00020 2.81582 R2 2.63655 0.00002 0.00000 0.00057 0.00057 2.63712 R3 2.08315 0.00003 0.00000 0.00023 0.00023 2.08338 R4 2.87683 -0.00014 0.00000 0.00035 0.00034 2.87717 R5 2.12482 -0.00012 0.00000 -0.00068 -0.00068 2.12414 R6 2.12774 -0.00001 0.00000 0.00114 0.00114 2.12888 R7 2.81340 0.00038 0.00000 -0.00009 -0.00009 2.81330 R8 2.12383 0.00004 0.00000 0.00090 0.00090 2.12473 R9 2.12806 0.00005 0.00000 -0.00165 -0.00165 2.12641 R10 2.63530 0.00009 0.00000 -0.00030 -0.00030 2.63500 R11 2.08274 0.00015 0.00000 -0.00032 -0.00032 2.08242 R12 4.10978 -0.00210 0.00000 0.00533 0.00534 4.11512 R13 4.56670 -0.00020 0.00000 -0.00571 -0.00571 4.56098 R14 2.63885 -0.00011 0.00000 -0.00044 -0.00044 2.63841 R15 2.07762 0.00000 0.00000 0.00003 0.00003 2.07765 R16 2.07779 -0.00001 0.00000 -0.00011 -0.00011 2.07768 R17 4.70961 0.00014 0.00000 -0.00998 -0.00999 4.69962 R18 2.81219 -0.00025 0.00000 -0.00033 -0.00033 2.81186 R19 2.66450 -0.00024 0.00000 0.00016 0.00016 2.66466 R20 2.30649 -0.00007 0.00000 0.00010 0.00010 2.30659 R21 2.66574 0.00004 0.00000 0.00024 0.00024 2.66598 R22 2.06478 0.00025 0.00000 -0.00023 -0.00023 2.06454 R23 2.81312 -0.00021 0.00000 0.00015 0.00015 2.81327 R24 2.06504 0.00001 0.00000 0.00019 0.00019 2.06523 R25 2.66345 -0.00005 0.00000 -0.00034 -0.00034 2.66310 R26 2.30641 -0.00008 0.00000 0.00001 0.00001 2.30642 A1 2.09190 0.00000 0.00000 -0.00110 -0.00112 2.09078 A2 2.02066 -0.00002 0.00000 -0.00004 -0.00003 2.02063 A3 2.10080 0.00001 0.00000 -0.00008 -0.00008 2.10073 A4 1.98232 0.00000 0.00000 0.00070 0.00067 1.98299 A5 1.92211 -0.00008 0.00000 0.00047 0.00048 1.92258 A6 1.87501 0.00012 0.00000 -0.00210 -0.00210 1.87291 A7 1.91889 0.00005 0.00000 0.00065 0.00065 1.91954 A8 1.90697 -0.00013 0.00000 -0.00034 -0.00033 1.90664 A9 1.85355 0.00005 0.00000 0.00055 0.00055 1.85410 A10 1.97956 0.00000 0.00000 -0.00134 -0.00137 1.97819 A11 1.92058 -0.00008 0.00000 0.00189 0.00190 1.92248 A12 1.90590 0.00004 0.00000 0.00117 0.00118 1.90708 A13 1.92416 -0.00002 0.00000 -0.00107 -0.00106 1.92310 A14 1.87184 0.00004 0.00000 0.00217 0.00218 1.87401 A15 1.85707 0.00003 0.00000 -0.00292 -0.00292 1.85415 A16 2.08735 0.00000 0.00000 0.00333 0.00332 2.09067 A17 2.02306 0.00010 0.00000 0.00010 0.00009 2.02316 A18 1.74253 -0.00075 0.00000 -0.00441 -0.00441 1.73812 A19 2.20285 -0.00066 0.00000 -0.00429 -0.00429 2.19856 A20 2.10298 0.00003 0.00000 -0.00127 -0.00127 2.10171 A21 1.61699 0.00017 0.00000 -0.00005 -0.00004 1.61695 A22 1.45395 0.00019 0.00000 0.00042 0.00043 1.45438 A23 1.70496 0.00023 0.00000 -0.00108 -0.00108 1.70388 A24 2.06106 -0.00011 0.00000 0.00019 0.00019 2.06125 A25 2.10871 0.00004 0.00000 0.00017 0.00017 2.10888 A26 2.10162 0.00003 0.00000 -0.00027 -0.00027 2.10136 A27 2.06159 0.00013 0.00000 -0.00098 -0.00099 2.06060 A28 2.10684 -0.00009 0.00000 -0.00001 -0.00001 2.10683 A29 2.10163 -0.00006 0.00000 0.00124 0.00124 2.10286 A30 1.90362 -0.00015 0.00000 0.00014 0.00014 1.90376 A31 2.35375 0.00011 0.00000 -0.00018 -0.00018 2.35357 A32 2.02580 0.00004 0.00000 0.00004 0.00004 2.02584 A33 1.75411 -0.00044 0.00000 0.00257 0.00257 1.75668 A34 1.88145 -0.00097 0.00000 -0.00165 -0.00165 1.87981 A35 1.86697 0.00022 0.00000 -0.00029 -0.00029 1.86668 A36 2.09873 -0.00006 0.00000 0.00089 0.00089 2.09962 A37 2.19717 0.00007 0.00000 0.00218 0.00217 2.19934 A38 1.86718 -0.00022 0.00000 0.00029 0.00028 1.86746 A39 2.19446 0.00022 0.00000 -0.00032 -0.00032 2.19414 A40 2.09920 0.00013 0.00000 0.00093 0.00093 2.10013 A41 1.90335 0.00005 0.00000 -0.00030 -0.00030 1.90305 A42 2.35294 -0.00002 0.00000 0.00004 0.00004 2.35299 A43 2.02690 -0.00003 0.00000 0.00025 0.00025 2.02715 A44 1.88357 0.00009 0.00000 0.00017 0.00017 1.88375 A45 1.41979 -0.00081 0.00000 0.00600 0.00600 1.42579 D1 -0.54535 -0.00004 0.00000 -0.01136 -0.01136 -0.55671 D2 -2.70613 -0.00005 0.00000 -0.01308 -0.01308 -2.71922 D3 1.56561 -0.00013 0.00000 -0.01281 -0.01282 1.55279 D4 2.98731 -0.00001 0.00000 -0.00809 -0.00810 2.97921 D5 0.82652 -0.00002 0.00000 -0.00982 -0.00982 0.81671 D6 -1.18492 -0.00010 0.00000 -0.00955 -0.00955 -1.19447 D7 0.59877 0.00010 0.00000 0.00201 0.00200 0.60077 D8 -2.71555 0.00000 0.00000 0.00372 0.00372 -2.71183 D9 -2.95197 0.00006 0.00000 -0.00141 -0.00143 -2.95339 D10 0.01689 -0.00004 0.00000 0.00030 0.00030 0.01719 D11 -0.03852 0.00008 0.00000 0.01519 0.01519 -0.02333 D12 -2.20303 0.00017 0.00000 0.01612 0.01613 -2.18690 D13 2.04783 0.00016 0.00000 0.01788 0.01788 2.06571 D14 2.12402 0.00002 0.00000 0.01682 0.01681 2.14083 D15 -0.04050 0.00011 0.00000 0.01775 0.01775 -0.02275 D16 -2.07282 0.00010 0.00000 0.01951 0.01950 -2.05332 D17 -2.13143 0.00002 0.00000 0.01765 0.01765 -2.11378 D18 1.98724 0.00012 0.00000 0.01858 0.01858 2.00582 D19 -0.04508 0.00011 0.00000 0.02034 0.02034 -0.02474 D20 0.60107 -0.00011 0.00000 -0.01149 -0.01149 0.58958 D21 -2.93096 0.00024 0.00000 -0.00605 -0.00604 -2.93700 D22 -1.12274 0.00013 0.00000 -0.00965 -0.00964 -1.13238 D23 -1.22215 0.00012 0.00000 -0.01178 -0.01177 -1.23392 D24 2.76363 -0.00024 0.00000 -0.01080 -0.01081 2.75282 D25 -0.76839 0.00012 0.00000 -0.00537 -0.00537 -0.77376 D26 1.03983 0.00001 0.00000 -0.00897 -0.00897 1.03086 D27 0.94042 0.00000 0.00000 -0.01110 -0.01109 0.92932 D28 -1.50463 -0.00019 0.00000 -0.01361 -0.01362 -1.51825 D29 1.24653 0.00016 0.00000 -0.00818 -0.00817 1.23836 D30 3.05475 0.00005 0.00000 -0.01178 -0.01177 3.04297 D31 2.95534 0.00004 0.00000 -0.01390 -0.01390 2.94144 D32 -0.59917 0.00016 0.00000 0.00210 0.00211 -0.59705 D33 2.70615 0.00035 0.00000 0.00150 0.00150 2.70765 D34 2.95096 -0.00022 0.00000 -0.00396 -0.00395 2.94701 D35 -0.02691 -0.00003 0.00000 -0.00457 -0.00456 -0.03147 D36 1.19652 -0.00060 0.00000 -0.00247 -0.00246 1.19406 D37 -1.78135 -0.00041 0.00000 -0.00307 -0.00307 -1.78442 D38 1.63712 -0.00050 0.00000 -0.00174 -0.00173 1.63539 D39 -1.34074 -0.00031 0.00000 -0.00234 -0.00235 -1.34309 D40 -0.85854 0.00015 0.00000 0.00422 0.00421 -0.85433 D41 1.09265 -0.00011 0.00000 0.00443 0.00442 1.09707 D42 -2.96431 0.00022 0.00000 0.00150 0.00150 -2.96280 D43 -1.01312 -0.00004 0.00000 0.00172 0.00172 -1.01140 D44 1.20263 0.00013 0.00000 0.00295 0.00295 1.20559 D45 -3.12936 -0.00013 0.00000 0.00317 0.00316 -3.12620 D46 -0.01385 -0.00011 0.00000 0.00192 0.00192 -0.01192 D47 -2.98324 0.00000 0.00000 0.00033 0.00033 -2.98291 D48 2.96471 -0.00030 0.00000 0.00257 0.00258 2.96729 D49 -0.00468 -0.00019 0.00000 0.00098 0.00098 -0.00370 D50 0.79936 -0.00044 0.00000 -0.00027 -0.00028 0.79908 D51 1.96867 -0.00105 0.00000 -0.00426 -0.00426 1.96442 D52 0.00633 0.00012 0.00000 -0.00340 -0.00340 0.00292 D53 -2.65623 -0.00034 0.00000 -0.00909 -0.00909 -2.66532 D54 -1.17814 -0.00070 0.00000 -0.00503 -0.00503 -1.18317 D55 -3.14049 0.00047 0.00000 -0.00417 -0.00417 3.13852 D56 0.48014 0.00001 0.00000 -0.00986 -0.00986 0.47028 D57 0.00185 -0.00006 0.00000 0.00321 0.00321 0.00506 D58 -3.13563 -0.00033 0.00000 0.00382 0.00382 -3.13181 D59 -1.88497 0.00068 0.00000 0.00010 0.00010 -1.88487 D60 1.77407 0.00041 0.00000 -0.00196 -0.00196 1.77211 D61 -0.01143 -0.00013 0.00000 0.00219 0.00219 -0.00924 D62 -2.63558 -0.00041 0.00000 0.00013 0.00013 -2.63545 D63 2.61639 0.00032 0.00000 0.00777 0.00777 2.62416 D64 -0.00776 0.00004 0.00000 0.00572 0.00572 -0.00204 D65 -1.41762 0.00006 0.00000 -0.00020 -0.00019 -1.41781 D66 2.29936 -0.00052 0.00000 -0.00622 -0.00623 2.29313 D67 0.01300 0.00010 0.00000 -0.00029 -0.00029 0.01270 D68 -3.12608 -0.00008 0.00000 0.00079 0.00079 -3.12529 D69 2.67102 0.00040 0.00000 0.00119 0.00120 2.67221 D70 -0.46806 0.00022 0.00000 0.00228 0.00228 -0.46579 D71 -0.00900 -0.00003 0.00000 -0.00184 -0.00184 -0.01084 D72 3.13061 0.00011 0.00000 -0.00269 -0.00269 3.12791 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.026415 0.001800 NO RMS Displacement 0.005491 0.001200 NO Predicted change in Energy=-1.340450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451250 -1.000804 1.969751 2 6 0 0.742891 -0.484360 2.696123 3 6 0 0.689297 1.012098 2.971519 4 6 0 -0.533248 1.667851 2.431420 5 6 0 -1.739671 0.969190 2.404627 6 6 0 -1.697553 -0.407209 2.174222 7 1 0 1.610091 1.513808 2.565805 8 1 0 1.680201 -0.737335 2.129611 9 1 0 0.806464 -1.039817 3.674155 10 1 0 -0.381523 -2.041067 1.611357 11 1 0 -0.526405 2.769787 2.426180 12 1 0 -2.700482 1.503618 2.407647 13 1 0 -2.624240 -0.971677 1.996907 14 1 0 0.700413 1.185685 4.083241 15 6 0 1.210235 1.838529 0.176435 16 6 0 -0.195403 1.366673 0.301347 17 6 0 -0.185598 -0.023415 0.060832 18 6 0 1.224510 -0.405669 -0.225121 19 8 0 2.038482 0.741414 -0.137671 20 1 0 -1.025444 2.047692 0.099301 21 1 0 -1.010766 -0.604038 -0.359095 22 8 0 1.792832 -1.448188 -0.507600 23 8 0 1.767568 2.919697 0.277955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490069 0.000000 3 C 2.521143 1.522531 0.000000 4 C 2.709536 2.516071 1.488736 0.000000 5 C 2.393747 2.891521 2.494613 1.394383 0.000000 6 C 1.395505 2.496818 2.889146 2.393247 1.396186 7 H 3.305705 2.182130 1.124357 2.153065 3.397572 8 H 2.153614 1.124047 2.179728 3.282585 3.831890 9 H 2.118574 1.126552 2.172045 3.266601 3.482903 10 H 1.102477 2.205530 3.509774 3.801526 3.396394 11 H 3.798860 3.503349 2.205629 1.101970 2.171320 12 H 3.394544 3.986489 3.471331 2.173578 1.099445 13 H 2.173355 3.473320 3.983059 3.395315 2.171558 14 H 3.251754 2.171394 1.125247 2.117290 2.969618 15 C 3.746776 3.458764 2.960889 2.855490 3.797701 16 C 2.907573 3.168860 2.835179 2.177628 2.639421 17 C 2.160980 2.831841 3.210892 2.932735 2.982245 18 C 2.824858 2.961726 3.537658 3.800843 4.194303 19 O 3.698016 3.348353 3.400093 3.751308 4.559562 20 H 3.622376 4.035069 3.501775 2.413569 2.643447 21 H 2.427758 3.524769 4.073709 3.629943 3.262592 22 O 3.372436 3.506449 4.401712 4.874237 5.177196 23 O 4.812033 4.299430 3.472304 3.390912 4.541799 6 7 8 9 10 6 C 0.000000 7 H 3.845016 0.000000 8 H 3.394141 2.294085 0.000000 9 H 2.986652 2.897457 1.800146 0.000000 10 H 2.172152 4.185049 2.493794 2.582431 0.000000 11 H 3.395346 2.482256 4.154151 4.224579 4.881521 12 H 2.170625 4.313485 4.928443 4.513510 4.310039 13 H 1.099461 4.942756 4.312857 3.819362 2.514363 14 H 3.454259 1.799386 2.911127 2.265273 4.206273 15 C 4.182071 2.444262 3.266625 4.547741 4.432151 16 C 2.985091 2.899867 3.359656 4.262718 3.655606 17 C 2.626732 3.444190 2.875888 3.882443 2.552143 18 C 3.780912 3.409155 2.421244 3.972564 2.937094 19 O 4.541161 2.844098 2.730500 4.384138 4.081388 20 H 3.283833 3.648934 4.381671 5.066377 4.406688 21 H 2.632131 4.461973 3.667796 4.445147 2.518666 22 O 4.523117 4.272310 2.733657 4.315873 3.093429 23 O 5.164416 2.689904 4.100018 5.304305 5.568279 11 12 13 14 15 11 H 0.000000 12 H 2.515976 0.000000 13 H 4.310887 2.510300 0.000000 14 H 2.600060 3.804574 4.478875 0.000000 15 C 2.990738 4.514884 5.090636 3.993652 0.000000 16 C 2.567725 3.275771 3.773864 3.890754 1.487975 17 C 3.676003 3.763511 3.254929 4.292635 2.329924 18 C 4.492062 5.097294 4.480028 4.622669 2.279884 19 O 4.155271 5.432990 5.406670 4.450158 1.410077 20 H 2.486931 2.903485 3.908151 4.426445 2.246766 21 H 4.401711 3.866810 2.879098 5.085823 3.344513 22 O 5.637130 6.115692 5.100014 5.404303 3.407320 23 O 3.146372 5.148236 6.114373 4.315764 1.220594 16 17 18 19 20 16 C 0.000000 17 C 1.410775 0.000000 18 C 2.331204 1.488721 0.000000 19 O 2.360917 2.360275 1.409254 0.000000 20 H 1.092510 2.235242 3.344625 3.339186 0.000000 21 H 2.232644 1.092870 2.248056 3.340237 2.691099 22 O 3.539903 2.503453 1.220504 2.234178 4.531245 23 O 2.503135 3.538913 3.406766 2.234067 2.931420 21 22 23 21 H 0.000000 22 O 2.931689 0.000000 23 O 4.532293 4.438035 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 1.327005 1.372971 0.171176 2 6 0 0.944936 0.725637 1.457756 3 6 0 1.017077 -0.794731 1.420646 4 6 0 1.425388 -1.333687 0.094319 5 6 0 2.328011 -0.621601 -0.694672 6 6 0 2.282817 0.773132 -0.649831 7 1 0 0.031483 -1.236978 1.732417 8 1 0 -0.085084 1.053903 1.765621 9 1 0 1.648021 1.111492 2.248900 10 1 0 1.136518 2.456833 0.104752 11 1 0 1.299535 -2.419704 -0.043757 12 1 0 2.947842 -1.134337 -1.444132 13 1 0 2.868763 1.373328 -1.360637 14 1 0 1.773469 -1.149085 2.174626 15 6 0 -1.404533 -1.157780 -0.243944 16 6 0 -0.279384 -0.691272 -1.098624 17 6 0 -0.307551 0.719125 -1.082038 18 6 0 -1.458250 1.121412 -0.227437 19 8 0 -2.090372 -0.036850 0.267386 20 1 0 0.088643 -1.316848 -1.915194 21 1 0 0.038029 1.373618 -1.886139 22 8 0 -1.945134 2.187305 0.113805 23 8 0 -1.839533 -2.249387 0.086238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207605 0.8760482 0.6724359 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 470.2047482711 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000104 0.000914 Ang= 0.11 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) = -0.503521329689E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177399 -0.000054613 -0.000425650 2 6 0.000280213 -0.000095114 0.000288701 3 6 0.000253450 -0.000611414 -0.000837706 4 6 -0.000018903 0.000345522 -0.001152058 5 6 -0.000078105 -0.000318038 0.000537552 6 6 0.000298937 -0.000089503 -0.000035353 7 1 -0.000159112 -0.000299977 -0.000248781 8 1 0.000024139 0.000028004 -0.000062452 9 1 -0.000066896 0.000343482 -0.000151204 10 1 0.000035917 0.000015237 0.000002764 11 1 0.000029428 0.000164460 0.000021816 12 1 0.000045807 0.000086656 -0.000075239 13 1 -0.000016563 0.000040710 0.000032285 14 1 -0.000033123 -0.000068756 0.000559355 15 6 -0.000065109 0.000014390 0.000020528 16 6 -0.000026542 0.000484266 0.000460116 17 6 -0.000157682 0.000165454 0.000268117 18 6 -0.000085589 0.000107171 0.000305913 19 8 -0.000078726 0.000073280 0.000494982 20 1 -0.000052198 -0.000028931 -0.000248064 21 1 0.000101811 -0.000215034 0.000130500 22 8 -0.000056817 0.000095188 0.000072585 23 8 0.000003061 -0.000182441 0.000041297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152058 RMS 0.000277123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899453 RMS 0.000295978 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 26 27 28 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 --- -0.03368 0.00248 0.00589 0.00935 0.01248 Eigenvalues --- 0.01342 0.01549 0.01690 0.01943 0.01951 Eigenvalues --- 0.02329 0.02563 0.02863 0.03226 0.03688 Eigenvalues --- 0.04354 0.05311 0.05680 0.06171 0.06560 Eigenvalues --- 0.06842 0.07617 0.08531 0.08862 0.09439 Eigenvalues --- 0.10594 0.10960 0.11180 0.11737 0.12009 Eigenvalues --- 0.12953 0.14797 0.16358 0.18195 0.18838 Eigenvalues --- 0.20544 0.23323 0.25804 0.26647 0.30554 Eigenvalues --- 0.30808 0.32223 0.33198 0.34418 0.35133 Eigenvalues --- 0.35276 0.36200 0.36917 0.37632 0.38266 Eigenvalues --- 0.38835 0.41893 0.46669 0.48165 0.50529 Eigenvalues --- 0.55808 0.65727 0.72069 0.77494 0.88511 Eigenvalues --- 1.18817 1.20247 1.67368 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D69 D7 1 -0.31105 -0.27971 0.23480 -0.22766 0.21776 D70 D53 D56 D1 D33 1 -0.21306 0.20778 0.18509 -0.18036 -0.17249 RFO step: Lambda0=1.544666702D-07 Lambda=-3.69480878D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00781582 RMS(Int)= 0.00003041 Iteration 2 RMS(Cart)= 0.00003805 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81582 0.00007 0.00000 0.00083 0.00082 2.81665 R2 2.63712 -0.00004 0.00000 -0.00028 -0.00028 2.63684 R3 2.08338 -0.00001 0.00000 -0.00014 -0.00014 2.08324 R4 2.87717 -0.00028 0.00000 -0.00057 -0.00058 2.87659 R5 2.12414 0.00005 0.00000 0.00016 0.00016 2.12430 R6 2.12888 -0.00030 0.00000 -0.00162 -0.00162 2.12726 R7 2.81330 0.00032 0.00000 -0.00010 -0.00010 2.81320 R8 2.12473 -0.00017 0.00000 -0.00054 -0.00054 2.12419 R9 2.12641 0.00054 0.00000 0.00284 0.00284 2.12925 R10 2.63500 0.00006 0.00000 0.00067 0.00067 2.63567 R11 2.08242 0.00025 0.00000 0.00063 0.00063 2.08305 R12 4.11512 -0.00190 0.00000 0.00226 0.00226 4.11738 R13 4.56098 -0.00003 0.00000 0.00879 0.00879 4.56977 R14 2.63841 0.00016 0.00000 0.00078 0.00078 2.63919 R15 2.07765 0.00000 0.00000 -0.00005 -0.00005 2.07760 R16 2.07768 -0.00001 0.00000 -0.00001 -0.00001 2.07767 R17 4.69962 0.00018 0.00000 0.01721 0.01721 4.71683 R18 2.81186 -0.00023 0.00000 -0.00044 -0.00043 2.81143 R19 2.66466 -0.00030 0.00000 0.00047 0.00047 2.66513 R20 2.30659 -0.00016 0.00000 -0.00008 -0.00008 2.30650 R21 2.66598 -0.00021 0.00000 -0.00011 -0.00011 2.66587 R22 2.06454 0.00016 0.00000 -0.00017 -0.00016 2.06438 R23 2.81327 -0.00019 0.00000 0.00012 0.00012 2.81339 R24 2.06523 -0.00001 0.00000 -0.00006 -0.00006 2.06516 R25 2.66310 -0.00003 0.00000 -0.00008 -0.00008 2.66302 R26 2.30642 -0.00012 0.00000 0.00000 0.00000 2.30642 A1 2.09078 -0.00014 0.00000 -0.00308 -0.00309 2.08769 A2 2.02063 0.00003 0.00000 -0.00006 -0.00005 2.02058 A3 2.10073 0.00010 0.00000 0.00176 0.00176 2.10249 A4 1.98299 -0.00002 0.00000 -0.00033 -0.00035 1.98264 A5 1.92258 -0.00001 0.00000 0.00214 0.00214 1.92473 A6 1.87291 0.00012 0.00000 -0.00068 -0.00068 1.87224 A7 1.91954 0.00002 0.00000 0.00142 0.00143 1.92097 A8 1.90664 -0.00018 0.00000 -0.00236 -0.00236 1.90428 A9 1.85410 0.00007 0.00000 -0.00032 -0.00032 1.85378 A10 1.97819 0.00028 0.00000 0.00153 0.00151 1.97970 A11 1.92248 -0.00023 0.00000 -0.00253 -0.00252 1.91996 A12 1.90708 -0.00013 0.00000 -0.00032 -0.00032 1.90676 A13 1.92310 -0.00007 0.00000 -0.00126 -0.00125 1.92185 A14 1.87401 -0.00001 0.00000 0.00173 0.00173 1.87575 A15 1.85415 0.00015 0.00000 0.00094 0.00094 1.85509 A16 2.09067 -0.00027 0.00000 -0.00257 -0.00258 2.08809 A17 2.02316 0.00027 0.00000 0.00054 0.00054 2.02369 A18 1.73812 -0.00073 0.00000 0.00159 0.00160 1.73972 A19 2.19856 -0.00066 0.00000 0.00151 0.00149 2.20005 A20 2.10171 0.00008 0.00000 0.00055 0.00055 2.10226 A21 1.61695 0.00040 0.00000 0.00075 0.00075 1.61770 A22 1.45438 0.00041 0.00000 -0.00176 -0.00175 1.45263 A23 1.70388 0.00011 0.00000 0.00145 0.00144 1.70532 A24 2.06125 -0.00002 0.00000 0.00024 0.00023 2.06148 A25 2.10888 -0.00006 0.00000 -0.00130 -0.00129 2.10759 A26 2.10136 0.00006 0.00000 0.00078 0.00079 2.10214 A27 2.06060 0.00019 0.00000 0.00046 0.00045 2.06105 A28 2.10683 -0.00006 0.00000 0.00052 0.00052 2.10735 A29 2.10286 -0.00014 0.00000 -0.00112 -0.00112 2.10175 A30 1.90376 -0.00011 0.00000 -0.00030 -0.00030 1.90346 A31 2.35357 0.00014 0.00000 0.00114 0.00113 2.35470 A32 2.02584 -0.00003 0.00000 -0.00082 -0.00082 2.02502 A33 1.75668 -0.00052 0.00000 -0.00495 -0.00495 1.75173 A34 1.87981 -0.00084 0.00000 -0.00170 -0.00169 1.87811 A35 1.86668 0.00027 0.00000 0.00070 0.00069 1.86737 A36 2.09962 -0.00006 0.00000 0.00211 0.00212 2.10174 A37 2.19934 -0.00001 0.00000 -0.00156 -0.00157 2.19777 A38 1.86746 -0.00026 0.00000 -0.00059 -0.00059 1.86687 A39 2.19414 0.00027 0.00000 0.00190 0.00189 2.19603 A40 2.10013 0.00010 0.00000 0.00097 0.00096 2.10109 A41 1.90305 0.00012 0.00000 0.00043 0.00042 1.90347 A42 2.35299 -0.00007 0.00000 -0.00039 -0.00038 2.35260 A43 2.02715 -0.00005 0.00000 -0.00004 -0.00003 2.02711 A44 1.88375 -0.00003 0.00000 -0.00018 -0.00018 1.88356 A45 1.42579 -0.00081 0.00000 -0.00538 -0.00538 1.42041 D1 -0.55671 0.00002 0.00000 -0.01045 -0.01044 -0.56715 D2 -2.71922 0.00002 0.00000 -0.01374 -0.01373 -2.73295 D3 1.55279 -0.00013 0.00000 -0.01409 -0.01409 1.53870 D4 2.97921 0.00005 0.00000 -0.00725 -0.00725 2.97196 D5 0.81671 0.00005 0.00000 -0.01054 -0.01054 0.80616 D6 -1.19447 -0.00010 0.00000 -0.01090 -0.01090 -1.20537 D7 0.60077 0.00009 0.00000 0.00144 0.00143 0.60220 D8 -2.71183 -0.00002 0.00000 0.00034 0.00033 -2.71150 D9 -2.95339 0.00005 0.00000 -0.00239 -0.00239 -2.95578 D10 0.01719 -0.00007 0.00000 -0.00349 -0.00349 0.01370 D11 -0.02333 -0.00003 0.00000 0.01069 0.01070 -0.01263 D12 -2.18690 0.00003 0.00000 0.01316 0.01317 -2.17374 D13 2.06571 0.00005 0.00000 0.01366 0.01366 2.07937 D14 2.14083 -0.00004 0.00000 0.01437 0.01438 2.15520 D15 -0.02275 0.00002 0.00000 0.01684 0.01684 -0.00591 D16 -2.05332 0.00004 0.00000 0.01733 0.01733 -2.03599 D17 -2.11378 -0.00005 0.00000 0.01344 0.01344 -2.10034 D18 2.00582 0.00002 0.00000 0.01590 0.01590 2.02173 D19 -0.02474 0.00003 0.00000 0.01640 0.01640 -0.00835 D20 0.58958 -0.00006 0.00000 -0.00390 -0.00390 0.58568 D21 -2.93700 0.00017 0.00000 -0.00777 -0.00777 -2.94477 D22 -1.13238 -0.00002 0.00000 -0.00509 -0.00509 -1.13747 D23 -1.23392 0.00009 0.00000 -0.00020 -0.00019 -1.23411 D24 2.75282 -0.00021 0.00000 -0.00706 -0.00706 2.74576 D25 -0.77376 0.00002 0.00000 -0.01093 -0.01093 -0.78469 D26 1.03086 -0.00017 0.00000 -0.00825 -0.00825 1.02261 D27 0.92932 -0.00006 0.00000 -0.00336 -0.00335 0.92597 D28 -1.51825 -0.00007 0.00000 -0.00564 -0.00564 -1.52389 D29 1.23836 0.00016 0.00000 -0.00951 -0.00951 1.22885 D30 3.04297 -0.00003 0.00000 -0.00683 -0.00683 3.03615 D31 2.94144 0.00008 0.00000 -0.00193 -0.00193 2.93951 D32 -0.59705 0.00020 0.00000 -0.00538 -0.00538 -0.60244 D33 2.70765 0.00033 0.00000 -0.00358 -0.00358 2.70407 D34 2.94701 -0.00008 0.00000 -0.00129 -0.00129 2.94571 D35 -0.03147 0.00005 0.00000 0.00051 0.00051 -0.03096 D36 1.19406 -0.00046 0.00000 -0.00353 -0.00352 1.19054 D37 -1.78442 -0.00033 0.00000 -0.00172 -0.00172 -1.78614 D38 1.63539 -0.00040 0.00000 -0.00547 -0.00548 1.62991 D39 -1.34309 -0.00028 0.00000 -0.00367 -0.00367 -1.34676 D40 -0.85433 -0.00007 0.00000 -0.00621 -0.00622 -0.86055 D41 1.09707 -0.00027 0.00000 -0.00807 -0.00807 1.08900 D42 -2.96280 0.00024 0.00000 -0.00399 -0.00399 -2.96679 D43 -1.01140 0.00003 0.00000 -0.00585 -0.00584 -1.01724 D44 1.20559 0.00006 0.00000 -0.00488 -0.00489 1.20070 D45 -3.12620 -0.00014 0.00000 -0.00675 -0.00674 -3.13294 D46 -0.01192 -0.00011 0.00000 0.00660 0.00660 -0.00532 D47 -2.98291 0.00000 0.00000 0.00753 0.00753 -2.97538 D48 2.96729 -0.00025 0.00000 0.00460 0.00460 2.97189 D49 -0.00370 -0.00014 0.00000 0.00553 0.00553 0.00183 D50 0.79908 -0.00035 0.00000 0.00454 0.00453 0.80361 D51 1.96442 -0.00094 0.00000 -0.00476 -0.00476 1.95966 D52 0.00292 0.00011 0.00000 -0.00112 -0.00112 0.00181 D53 -2.66532 -0.00026 0.00000 -0.00290 -0.00290 -2.66822 D54 -1.18317 -0.00062 0.00000 -0.00073 -0.00072 -1.18389 D55 3.13852 0.00043 0.00000 0.00292 0.00292 3.14144 D56 0.47028 0.00007 0.00000 0.00114 0.00114 0.47142 D57 0.00506 -0.00004 0.00000 -0.00175 -0.00175 0.00330 D58 -3.13181 -0.00030 0.00000 -0.00494 -0.00494 -3.13675 D59 -1.88487 0.00071 0.00000 0.00937 0.00937 -1.87550 D60 1.77211 0.00050 0.00000 0.00478 0.00479 1.77690 D61 -0.00924 -0.00012 0.00000 0.00336 0.00336 -0.00588 D62 -2.63545 -0.00032 0.00000 -0.00122 -0.00122 -2.63667 D63 2.62416 0.00026 0.00000 0.00662 0.00662 2.63078 D64 -0.00204 0.00006 0.00000 0.00203 0.00203 -0.00001 D65 -1.41781 0.00018 0.00000 0.00452 0.00451 -1.41330 D66 2.29313 -0.00034 0.00000 0.00143 0.00143 2.29456 D67 0.01270 0.00010 0.00000 -0.00457 -0.00457 0.00813 D68 -3.12529 -0.00011 0.00000 -0.00644 -0.00643 -3.13173 D69 2.67221 0.00036 0.00000 0.00008 0.00008 2.67230 D70 -0.46579 0.00015 0.00000 -0.00178 -0.00178 -0.46757 D71 -0.01084 -0.00003 0.00000 0.00385 0.00386 -0.00698 D72 3.12791 0.00013 0.00000 0.00533 0.00533 3.13324 Item Value Threshold Converged? Maximum Force 0.001899 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.028736 0.001800 NO RMS Displacement 0.007818 0.001200 NO Predicted change in Energy=-1.847683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452935 -1.002308 1.966294 2 6 0 0.739871 -0.489471 2.698289 3 6 0 0.692569 1.008115 2.966936 4 6 0 -0.529191 1.667547 2.429700 5 6 0 -1.736689 0.969854 2.408105 6 6 0 -1.697555 -0.406207 2.172711 7 1 0 1.612870 1.502502 2.552008 8 1 0 1.680869 -0.751979 2.142155 9 1 0 0.791257 -1.038446 3.679704 10 1 0 -0.383986 -2.042037 1.606433 11 1 0 -0.520761 2.769815 2.426949 12 1 0 -2.696265 1.506375 2.417313 13 1 0 -2.626023 -0.966801 1.992466 14 1 0 0.712093 1.186775 4.079261 15 6 0 1.203866 1.845113 0.173102 16 6 0 -0.199672 1.367482 0.296943 17 6 0 -0.184523 -0.022931 0.058943 18 6 0 1.228331 -0.400532 -0.219869 19 8 0 2.037283 0.750357 -0.136651 20 1 0 -1.033821 2.043282 0.094757 21 1 0 -1.006278 -0.609175 -0.359780 22 8 0 1.802139 -1.442664 -0.492527 23 8 0 1.757949 2.927798 0.275707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490505 0.000000 3 C 2.520965 1.522227 0.000000 4 C 2.710845 2.517019 1.488681 0.000000 5 C 2.394294 2.889150 2.493001 1.394738 0.000000 6 C 1.395357 2.494837 2.888562 2.394070 1.396598 7 H 3.299194 2.179789 1.124072 2.151889 3.394697 8 H 2.155624 1.124132 2.180581 3.289552 3.836033 9 H 2.117804 1.125695 2.169376 3.260137 3.469978 10 H 1.102403 2.205825 3.509041 3.802613 3.397642 11 H 3.800751 3.505105 2.206205 1.102304 2.172256 12 H 3.395502 3.983639 3.469084 2.173094 1.099420 13 H 2.173535 3.472071 3.982831 3.395242 2.171245 14 H 3.257914 2.172016 1.126751 2.119665 2.972601 15 C 3.750777 3.470179 2.960996 2.850833 3.795811 16 C 2.909772 3.177653 2.837974 2.178824 2.641502 17 C 2.160835 2.835192 3.207612 2.932064 2.985532 18 C 2.822781 2.960092 3.525202 3.792894 4.192320 19 O 3.700729 3.355195 3.392189 3.743552 4.557063 20 H 3.621560 4.042178 3.507335 2.418219 2.645345 21 H 2.423089 3.523514 4.070473 3.632117 3.269254 22 O 3.365275 3.495468 4.382391 4.862912 5.172737 23 O 4.815789 4.310814 3.473173 3.385104 4.537969 6 7 8 9 10 6 C 0.000000 7 H 3.840045 0.000000 8 H 3.396210 2.292441 0.000000 9 H 2.977405 2.898821 1.799313 0.000000 10 H 2.173034 4.176758 2.492965 2.585893 0.000000 11 H 3.396556 2.484775 4.163090 4.218251 4.883224 12 H 2.171455 4.311241 4.933070 4.498061 4.312237 13 H 1.099458 4.937485 4.314844 3.811785 2.516324 14 H 3.461059 1.800996 2.906832 2.262194 4.212065 15 C 4.181521 2.438003 3.293872 4.558664 4.436851 16 C 2.984649 2.896352 3.381325 4.267728 3.656987 17 C 2.627581 3.431172 2.889805 3.885013 2.551725 18 C 3.779587 3.384185 2.430527 3.975504 2.937598 19 O 4.540904 2.823957 2.752636 4.395107 4.086362 20 H 3.280005 3.651780 4.401689 5.067524 4.404235 21 H 2.632978 4.449452 3.674348 4.442166 2.511242 22 O 4.519468 4.240167 2.726409 4.311935 3.089341 23 O 5.162821 2.689621 4.126782 5.315335 5.572969 11 12 13 14 15 11 H 0.000000 12 H 2.515788 0.000000 13 H 4.310824 2.510384 0.000000 14 H 2.599246 3.805407 4.487274 0.000000 15 C 2.984834 4.512454 5.087730 3.991657 0.000000 16 C 2.570323 3.278450 3.769729 3.894856 1.487745 17 C 3.676947 3.769553 3.254278 4.293049 2.330289 18 C 4.485094 5.098379 4.480081 4.611785 2.279901 19 O 4.146546 5.431461 5.406311 4.440777 1.410327 20 H 2.496037 2.906244 3.898334 4.433745 2.247810 21 H 4.406718 3.878640 2.878287 5.087566 3.345479 22 O 5.627093 6.115524 5.100025 5.385480 3.407414 23 O 3.137726 5.142659 6.110186 4.311844 1.220550 16 17 18 19 20 16 C 0.000000 17 C 1.410717 0.000000 18 C 2.330699 1.488783 0.000000 19 O 2.360680 2.360647 1.409211 0.000000 20 H 1.092424 2.234240 3.344929 3.340192 0.000000 21 H 2.233623 1.092836 2.248685 3.340865 2.691262 22 O 3.539410 2.503315 1.220506 2.234117 4.532040 23 O 2.503461 3.539349 3.406446 2.233678 2.934125 21 22 23 21 H 0.000000 22 O 2.932496 0.000000 23 O 4.533759 4.437687 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 1.335277 1.368812 0.158252 2 6 0 0.953958 0.735788 1.452657 3 6 0 1.006170 -0.785306 1.425821 4 6 0 1.411775 -1.340438 0.105411 5 6 0 2.323675 -0.642005 -0.685742 6 6 0 2.286789 0.753793 -0.656241 7 1 0 0.012200 -1.209719 1.734745 8 1 0 -0.067963 1.081062 1.769101 9 1 0 1.669907 1.115336 2.234033 10 1 0 1.151834 2.453211 0.082631 11 1 0 1.278928 -2.427231 -0.022290 12 1 0 2.943165 -1.167365 -1.426656 13 1 0 2.875688 1.341578 -1.374930 14 1 0 1.753992 -1.144828 2.188103 15 6 0 -1.411432 -1.153570 -0.243633 16 6 0 -0.284600 -0.695051 -1.100018 17 6 0 -0.304846 0.715467 -1.087681 18 6 0 -1.450159 1.125959 -0.229644 19 8 0 -2.090262 -0.027405 0.266234 20 1 0 0.082439 -1.323669 -1.914581 21 1 0 0.044410 1.367233 -1.892362 22 8 0 -1.926576 2.195554 0.114783 23 8 0 -1.851193 -2.241436 0.092372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202131 0.8770233 0.6731114 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 470.2444752114 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002668 -0.000049 0.002949 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) = -0.503705654411E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185169 0.000135341 0.000073203 2 6 -0.000021900 -0.000141542 -0.000038932 3 6 0.000740537 -0.000208360 -0.000495322 4 6 -0.000559119 -0.000071753 -0.000511936 5 6 0.000178535 -0.000240950 0.000027609 6 6 0.000058874 0.000374921 -0.000042280 7 1 0.000092191 -0.000023073 -0.000064230 8 1 -0.000211624 0.000151828 -0.000257493 9 1 -0.000012219 -0.000155958 0.000292162 10 1 -0.000029581 0.000050230 -0.000061160 11 1 0.000054858 -0.000131475 -0.000113329 12 1 -0.000029277 -0.000021312 -0.000152873 13 1 -0.000009244 -0.000026742 0.000124473 14 1 -0.000149304 -0.000116432 -0.000451228 15 6 0.000106260 -0.000213350 0.000111703 16 6 -0.000239853 0.000300623 0.000571048 17 6 0.000160398 0.000184610 0.000484638 18 6 -0.000068737 0.000066757 0.000234847 19 8 -0.000276055 0.000044247 0.000559446 20 1 0.000015217 0.000107388 -0.000131176 21 1 0.000119950 -0.000069556 -0.000046922 22 8 -0.000012309 0.000032867 -0.000037830 23 8 -0.000092769 -0.000028311 -0.000074416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740537 RMS 0.000230714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001807619 RMS 0.000278785 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 26 27 28 30 31 32 33 34 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 --- -0.03173 0.00118 0.00639 0.00890 0.01135 Eigenvalues --- 0.01310 0.01551 0.01691 0.01934 0.01993 Eigenvalues --- 0.02319 0.02604 0.02984 0.03248 0.03693 Eigenvalues --- 0.04335 0.05311 0.05684 0.06205 0.06523 Eigenvalues --- 0.06844 0.07618 0.08525 0.08862 0.09433 Eigenvalues --- 0.10583 0.10937 0.11185 0.11723 0.12006 Eigenvalues --- 0.12950 0.14821 0.16337 0.18177 0.18863 Eigenvalues --- 0.20554 0.23356 0.25822 0.26673 0.30532 Eigenvalues --- 0.30809 0.32228 0.33176 0.34417 0.35129 Eigenvalues --- 0.35282 0.36206 0.36918 0.37635 0.38271 Eigenvalues --- 0.38840 0.41893 0.46662 0.48152 0.50513 Eigenvalues --- 0.55807 0.65640 0.72056 0.77413 0.88432 Eigenvalues --- 1.18814 1.20242 1.64655 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D53 D7 1 -0.32235 -0.28262 0.21616 0.21493 0.21475 D69 D70 D56 D33 D1 1 -0.21341 -0.19583 0.19085 -0.18109 -0.18085 RFO step: Lambda0=2.347889331D-08 Lambda=-2.96334453D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01152598 RMS(Int)= 0.00005304 Iteration 2 RMS(Cart)= 0.00007901 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81665 -0.00029 0.00000 -0.00194 -0.00194 2.81470 R2 2.63684 -0.00003 0.00000 0.00019 0.00021 2.63705 R3 2.08324 -0.00003 0.00000 0.00022 0.00022 2.08346 R4 2.87659 -0.00005 0.00000 0.00005 0.00005 2.87664 R5 2.12430 -0.00009 0.00000 -0.00225 -0.00225 2.12205 R6 2.12726 0.00033 0.00000 0.00308 0.00308 2.13033 R7 2.81320 0.00035 0.00000 0.00245 0.00244 2.81564 R8 2.12419 0.00009 0.00000 0.00153 0.00153 2.12571 R9 2.12925 -0.00047 0.00000 -0.00315 -0.00315 2.12610 R10 2.63567 -0.00018 0.00000 -0.00035 -0.00036 2.63532 R11 2.08305 -0.00005 0.00000 -0.00028 -0.00028 2.08277 R12 4.11738 -0.00181 0.00000 -0.00211 -0.00211 4.11527 R13 4.56977 -0.00012 0.00000 0.01128 0.01127 4.58105 R14 2.63919 -0.00035 0.00000 -0.00101 -0.00100 2.63819 R15 2.07760 0.00001 0.00000 0.00004 0.00004 2.07764 R16 2.07767 0.00000 0.00000 -0.00011 -0.00011 2.07756 R17 4.71683 0.00007 0.00000 0.02410 0.02410 4.74093 R18 2.81143 -0.00026 0.00000 0.00065 0.00065 2.81209 R19 2.66513 -0.00032 0.00000 -0.00077 -0.00077 2.66437 R20 2.30650 -0.00007 0.00000 0.00006 0.00006 2.30656 R21 2.66587 -0.00025 0.00000 0.00045 0.00045 2.66631 R22 2.06438 0.00023 0.00000 0.00033 0.00034 2.06473 R23 2.81339 -0.00020 0.00000 -0.00091 -0.00091 2.81248 R24 2.06516 -0.00003 0.00000 -0.00020 -0.00020 2.06497 R25 2.66302 -0.00010 0.00000 0.00015 0.00015 2.66317 R26 2.30642 -0.00003 0.00000 0.00012 0.00012 2.30654 A1 2.08769 0.00014 0.00000 0.00174 0.00172 2.08941 A2 2.02058 -0.00005 0.00000 0.00104 0.00104 2.02162 A3 2.10249 -0.00007 0.00000 -0.00041 -0.00041 2.10208 A4 1.98264 -0.00005 0.00000 -0.00083 -0.00087 1.98178 A5 1.92473 -0.00008 0.00000 -0.00008 -0.00006 1.92467 A6 1.87224 0.00002 0.00000 -0.00254 -0.00254 1.86970 A7 1.92097 0.00001 0.00000 0.00205 0.00205 1.92302 A8 1.90428 0.00001 0.00000 0.00037 0.00038 1.90466 A9 1.85378 0.00010 0.00000 0.00105 0.00105 1.85482 A10 1.97970 -0.00007 0.00000 -0.00030 -0.00034 1.97936 A11 1.91996 0.00004 0.00000 0.00500 0.00502 1.92498 A12 1.90676 -0.00003 0.00000 0.00147 0.00148 1.90824 A13 1.92185 0.00002 0.00000 -0.00078 -0.00078 1.92108 A14 1.87575 0.00001 0.00000 -0.00007 -0.00006 1.87569 A15 1.85509 0.00003 0.00000 -0.00583 -0.00584 1.84925 A16 2.08809 0.00009 0.00000 0.00355 0.00354 2.09162 A17 2.02369 0.00013 0.00000 -0.00259 -0.00259 2.02111 A18 1.73972 -0.00087 0.00000 -0.00056 -0.00054 1.73918 A19 2.20005 -0.00079 0.00000 -0.00079 -0.00080 2.19925 A20 2.10226 -0.00009 0.00000 -0.00061 -0.00060 2.10167 A21 1.61770 0.00036 0.00000 -0.00281 -0.00282 1.61488 A22 1.45263 0.00030 0.00000 -0.00716 -0.00715 1.44549 A23 1.70532 0.00015 0.00000 0.00264 0.00263 1.70795 A24 2.06148 -0.00001 0.00000 -0.00026 -0.00028 2.06120 A25 2.10759 0.00008 0.00000 0.00208 0.00209 2.10968 A26 2.10214 -0.00009 0.00000 -0.00137 -0.00136 2.10078 A27 2.06105 0.00004 0.00000 -0.00053 -0.00053 2.06052 A28 2.10735 -0.00004 0.00000 -0.00040 -0.00041 2.10694 A29 2.10175 -0.00003 0.00000 0.00145 0.00145 2.10320 A30 1.90346 -0.00009 0.00000 0.00081 0.00081 1.90427 A31 2.35470 -0.00002 0.00000 -0.00144 -0.00144 2.35326 A32 2.02502 0.00011 0.00000 0.00063 0.00063 2.02565 A33 1.75173 -0.00051 0.00000 -0.00338 -0.00339 1.74833 A34 1.87811 -0.00064 0.00000 -0.00178 -0.00178 1.87633 A35 1.86737 0.00015 0.00000 -0.00129 -0.00130 1.86607 A36 2.10174 -0.00005 0.00000 0.00028 0.00029 2.10203 A37 2.19777 0.00005 0.00000 -0.00029 -0.00030 2.19747 A38 1.86687 -0.00010 0.00000 0.00085 0.00084 1.86771 A39 2.19603 0.00009 0.00000 0.00101 0.00100 2.19703 A40 2.10109 0.00005 0.00000 0.00134 0.00134 2.10242 A41 1.90347 -0.00002 0.00000 -0.00005 -0.00006 1.90341 A42 2.35260 0.00002 0.00000 0.00045 0.00046 2.35306 A43 2.02711 0.00000 0.00000 -0.00040 -0.00040 2.02671 A44 1.88356 0.00006 0.00000 -0.00025 -0.00026 1.88331 A45 1.42041 -0.00077 0.00000 -0.00980 -0.00979 1.41062 D1 -0.56715 0.00006 0.00000 -0.00960 -0.00960 -0.57675 D2 -2.73295 0.00014 0.00000 -0.01161 -0.01161 -2.74456 D3 1.53870 0.00005 0.00000 -0.01141 -0.01141 1.52729 D4 2.97196 0.00000 0.00000 -0.01569 -0.01569 2.95626 D5 0.80616 0.00008 0.00000 -0.01771 -0.01771 0.78845 D6 -1.20537 -0.00001 0.00000 -0.01750 -0.01751 -1.22288 D7 0.60220 0.00012 0.00000 -0.00163 -0.00163 0.60057 D8 -2.71150 -0.00003 0.00000 0.00192 0.00192 -2.70958 D9 -2.95578 0.00018 0.00000 0.00512 0.00511 -2.95068 D10 0.01370 0.00004 0.00000 0.00866 0.00866 0.02236 D11 -0.01263 0.00002 0.00000 0.01643 0.01643 0.00380 D12 -2.17374 0.00001 0.00000 0.01384 0.01384 -2.15990 D13 2.07937 -0.00004 0.00000 0.01718 0.01717 2.09654 D14 2.15520 -0.00012 0.00000 0.01730 0.01729 2.17250 D15 -0.00591 -0.00012 0.00000 0.01471 0.01471 0.00880 D16 -2.03599 -0.00017 0.00000 0.01805 0.01804 -2.01795 D17 -2.10034 0.00002 0.00000 0.01994 0.01994 -2.08041 D18 2.02173 0.00001 0.00000 0.01735 0.01735 2.03908 D19 -0.00835 -0.00003 0.00000 0.02068 0.02068 0.01233 D20 0.58568 -0.00019 0.00000 -0.01456 -0.01456 0.57111 D21 -2.94477 0.00014 0.00000 -0.01379 -0.01380 -2.95857 D22 -1.13747 -0.00012 0.00000 -0.01183 -0.01182 -1.14930 D23 -1.23411 -0.00010 0.00000 -0.00668 -0.00669 -1.24080 D24 2.74576 -0.00017 0.00000 -0.00881 -0.00882 2.73694 D25 -0.78469 0.00016 0.00000 -0.00805 -0.00805 -0.79274 D26 1.02261 -0.00010 0.00000 -0.00608 -0.00608 1.01653 D27 0.92597 -0.00008 0.00000 -0.00094 -0.00094 0.92503 D28 -1.52389 -0.00012 0.00000 -0.01617 -0.01617 -1.54006 D29 1.22885 0.00022 0.00000 -0.01541 -0.01540 1.21344 D30 3.03615 -0.00004 0.00000 -0.01344 -0.01343 3.02272 D31 2.93951 -0.00002 0.00000 -0.00830 -0.00829 2.93122 D32 -0.60244 0.00033 0.00000 0.00354 0.00355 -0.59888 D33 2.70407 0.00043 0.00000 0.00059 0.00060 2.70467 D34 2.94571 -0.00007 0.00000 0.00313 0.00314 2.94885 D35 -0.03096 0.00003 0.00000 0.00018 0.00018 -0.03078 D36 1.19054 -0.00045 0.00000 0.00185 0.00186 1.19240 D37 -1.78614 -0.00035 0.00000 -0.00110 -0.00109 -1.78724 D38 1.62991 -0.00039 0.00000 -0.00086 -0.00087 1.62904 D39 -1.34676 -0.00030 0.00000 -0.00381 -0.00383 -1.35059 D40 -0.86055 0.00010 0.00000 -0.00741 -0.00743 -0.86797 D41 1.08900 -0.00015 0.00000 -0.01081 -0.01082 1.07818 D42 -2.96679 0.00006 0.00000 -0.01034 -0.01034 -2.97713 D43 -1.01724 -0.00019 0.00000 -0.01374 -0.01373 -1.03097 D44 1.20070 0.00006 0.00000 -0.00955 -0.00956 1.19114 D45 -3.13294 -0.00019 0.00000 -0.01295 -0.01295 3.13729 D46 -0.00532 -0.00022 0.00000 0.00498 0.00498 -0.00034 D47 -2.97538 -0.00008 0.00000 0.00163 0.00163 -2.97375 D48 2.97189 -0.00030 0.00000 0.00826 0.00826 2.98015 D49 0.00183 -0.00015 0.00000 0.00491 0.00491 0.00674 D50 0.80361 -0.00034 0.00000 0.00596 0.00595 0.80956 D51 1.95966 -0.00078 0.00000 -0.00857 -0.00856 1.95110 D52 0.00181 0.00008 0.00000 -0.00483 -0.00483 -0.00302 D53 -2.66822 -0.00021 0.00000 -0.00227 -0.00226 -2.67048 D54 -1.18389 -0.00056 0.00000 -0.00478 -0.00478 -1.18867 D55 3.14144 0.00030 0.00000 -0.00105 -0.00105 3.14039 D56 0.47142 0.00000 0.00000 0.00152 0.00152 0.47293 D57 0.00330 0.00000 0.00000 -0.00018 -0.00017 0.00313 D58 -3.13675 -0.00017 0.00000 -0.00316 -0.00316 -3.13990 D59 -1.87550 0.00065 0.00000 0.01268 0.01268 -1.86281 D60 1.77690 0.00056 0.00000 0.00599 0.00599 1.78289 D61 -0.00588 -0.00013 0.00000 0.00756 0.00756 0.00168 D62 -2.63667 -0.00022 0.00000 0.00087 0.00087 -2.63580 D63 2.63078 0.00016 0.00000 0.00499 0.00499 2.63578 D64 -0.00001 0.00006 0.00000 -0.00170 -0.00170 -0.00171 D65 -1.41330 0.00017 0.00000 0.00140 0.00140 -1.41190 D66 2.29456 -0.00020 0.00000 0.00472 0.00471 2.29928 D67 0.00813 0.00013 0.00000 -0.00795 -0.00796 0.00018 D68 -3.13173 0.00000 0.00000 -0.00844 -0.00844 -3.14017 D69 2.67230 0.00023 0.00000 -0.00181 -0.00181 2.67049 D70 -0.46757 0.00010 0.00000 -0.00229 -0.00229 -0.46986 D71 -0.00698 -0.00008 0.00000 0.00491 0.00491 -0.00207 D72 3.13324 0.00003 0.00000 0.00529 0.00529 3.13853 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.044438 0.001800 NO RMS Displacement 0.011525 0.001200 NO Predicted change in Energy=-1.491681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457690 -1.003939 1.966812 2 6 0 0.735488 -0.498396 2.701181 3 6 0 0.700504 1.001458 2.958992 4 6 0 -0.524039 1.664742 2.429305 5 6 0 -1.734256 0.972151 2.407877 6 6 0 -1.700695 -0.403062 2.169818 7 1 0 1.619498 1.491846 2.534347 8 1 0 1.675791 -0.775495 2.153419 9 1 0 0.772878 -1.042088 3.688024 10 1 0 -0.392109 -2.041701 1.600350 11 1 0 -0.511793 2.766826 2.431657 12 1 0 -2.692759 1.510521 2.422069 13 1 0 -2.630496 -0.960791 1.987929 14 1 0 0.733832 1.189708 4.067715 15 6 0 1.194713 1.854538 0.168481 16 6 0 -0.205846 1.368003 0.295503 17 6 0 -0.180335 -0.022851 0.059576 18 6 0 1.235769 -0.392826 -0.210253 19 8 0 2.036228 0.764589 -0.134413 20 1 0 -1.044972 2.037284 0.091247 21 1 0 -0.997189 -0.616765 -0.357653 22 8 0 1.818552 -1.433146 -0.470808 23 8 0 1.740326 2.941856 0.267772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489477 0.000000 3 C 2.519414 1.522252 0.000000 4 C 2.709273 2.517834 1.489973 0.000000 5 C 2.393552 2.889319 2.496526 1.394549 0.000000 6 C 1.395467 2.495280 2.891579 2.393254 1.396069 7 H 3.296323 2.184117 1.124879 2.153062 3.396136 8 H 2.153775 1.122941 2.181214 3.296987 3.840239 9 H 2.116204 1.127324 2.170900 3.254734 3.461452 10 H 1.102518 2.205696 3.507211 3.800302 3.396580 11 H 3.799694 3.505713 2.205509 1.102154 2.171598 12 H 3.394893 3.983280 3.472991 2.174209 1.099442 13 H 2.173337 3.471654 3.986094 3.394908 2.171604 14 H 3.262760 2.171891 1.125085 2.119500 2.982256 15 C 3.759696 3.487370 2.959550 2.846305 3.791089 16 C 2.912525 3.186979 2.837252 2.177708 2.637206 17 C 2.162638 2.836009 3.198702 2.929457 2.986505 18 C 2.825044 2.955989 3.503519 3.781240 4.187937 19 O 3.709779 3.365657 3.377783 3.733349 4.552237 20 H 3.621005 4.051105 3.513343 2.424185 2.641286 21 H 2.417457 3.517477 4.062135 3.632669 3.273542 22 O 3.362661 3.479698 4.352109 4.847195 5.166694 23 O 4.825692 4.332033 3.476930 3.380916 4.531281 6 7 8 9 10 6 C 0.000000 7 H 3.840213 0.000000 8 H 3.397004 2.299806 0.000000 9 H 2.971846 2.910078 1.800371 0.000000 10 H 2.172977 4.171914 2.487042 2.591294 0.000000 11 H 3.395620 2.485663 4.172646 4.211491 4.881324 12 H 2.170166 4.313758 4.937841 4.486545 4.311205 13 H 1.099397 4.937250 4.313447 3.805244 2.515742 14 H 3.473593 1.796360 2.900661 2.264200 4.218724 15 C 4.181565 2.430906 3.329938 4.577725 4.443977 16 C 2.980654 2.891304 3.403967 4.275001 3.655598 17 C 2.628530 3.414410 2.897560 3.887556 2.548447 18 C 3.779903 3.351427 2.434543 3.978991 2.940588 19 O 4.542850 2.797292 2.781358 4.412614 4.096522 20 H 3.271959 3.655904 4.423440 5.071874 4.397924 21 H 2.632242 4.433616 3.670899 4.436388 2.496064 22 O 4.518748 4.198351 2.709143 4.306071 3.089832 23 O 5.162062 2.693416 4.168756 5.339091 5.582014 11 12 13 14 15 11 H 0.000000 12 H 2.516944 0.000000 13 H 4.310559 2.509927 0.000000 14 H 2.591441 3.814786 4.502094 0.000000 15 C 2.977650 4.506600 5.086127 3.982265 0.000000 16 C 2.571665 3.275260 3.763842 3.891576 1.488092 17 C 3.676810 3.774238 3.256004 4.286161 2.329637 18 C 4.474043 5.097567 4.483591 4.588830 2.279423 19 O 4.133531 5.427277 5.409213 4.419823 1.409922 20 H 2.508791 2.902656 3.885838 4.437885 2.248454 21 H 4.411865 3.889365 2.878853 5.083666 3.344935 22 O 5.612003 6.114396 5.105148 5.352959 3.406865 23 O 3.128111 5.132442 6.106855 4.303791 1.220579 16 17 18 19 20 16 C 0.000000 17 C 1.410953 0.000000 18 C 2.331215 1.488302 0.000000 19 O 2.361320 2.360264 1.409289 0.000000 20 H 1.092606 2.234447 3.346358 3.341327 0.000000 21 H 2.234310 1.092733 2.248995 3.340598 2.692168 22 O 3.540036 2.503156 1.220570 2.233962 4.534265 23 O 2.503072 3.538612 3.406346 2.233786 2.933819 21 22 23 21 H 0.000000 22 O 2.933885 0.000000 23 O 4.533093 4.437597 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 1.354504 1.359545 0.139671 2 6 0 0.966944 0.753873 1.444087 3 6 0 0.984858 -0.768258 1.437078 4 6 0 1.391902 -1.349439 0.126901 5 6 0 2.314017 -0.676629 -0.674221 6 6 0 2.295377 0.719301 -0.667901 7 1 0 -0.019674 -1.171653 1.742921 8 1 0 -0.042983 1.127955 1.762060 9 1 0 1.699554 1.128393 2.214720 10 1 0 1.181325 2.444102 0.043280 11 1 0 1.247383 -2.436713 0.018767 12 1 0 2.930498 -1.220937 -1.403913 13 1 0 2.891190 1.288668 -1.395570 14 1 0 1.714310 -1.135755 2.210810 15 6 0 -1.423039 -1.145458 -0.241818 16 6 0 -0.288899 -0.702460 -1.097328 17 6 0 -0.298435 0.708455 -1.093570 18 6 0 -1.436594 1.133912 -0.234139 19 8 0 -2.090603 -0.011000 0.263400 20 1 0 0.074364 -1.338628 -1.907957 21 1 0 0.057708 1.353479 -1.900521 22 8 0 -1.898840 2.209503 0.111150 23 8 0 -1.872743 -2.227999 0.098306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198523 0.8780466 0.6739076 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 470.3132597819 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004724 0.000360 0.004997 Ang= 0.79 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) = -0.503705117462E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000542635 -0.000205869 -0.000695611 2 6 -0.000284359 0.000074516 0.001224237 3 6 0.000155333 0.000355752 -0.001321578 4 6 0.000159524 -0.000044788 -0.000382783 5 6 0.000131872 -0.000012671 0.000555967 6 6 0.000537826 -0.000550377 0.000161790 7 1 -0.000265186 -0.000652121 -0.000320095 8 1 0.000419141 0.000150373 -0.000486360 9 1 0.000153010 0.000376410 -0.000415795 10 1 -0.000046235 -0.000030489 0.000253587 11 1 0.000025608 0.000029964 -0.000244622 12 1 0.000102989 0.000200045 -0.000269962 13 1 -0.000050831 0.000039956 0.000055408 14 1 -0.000369427 -0.000228982 0.000660755 15 6 -0.000096018 0.000171629 0.000550143 16 6 0.000210110 -0.000190257 -0.000090266 17 6 -0.000250342 0.000433030 0.000827653 18 6 0.000021391 -0.000001957 -0.000105854 19 8 -0.000218721 -0.000011201 0.000578772 20 1 0.000140445 0.000035093 0.000064480 21 1 0.000138625 0.000010811 -0.000298642 22 8 -0.000055303 0.000066355 -0.000077326 23 8 -0.000016814 -0.000015221 -0.000223896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321578 RMS 0.000373688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220474 RMS 0.000265744 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 26 27 28 29 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 --- -0.03098 0.00046 0.00585 0.00904 0.01128 Eigenvalues --- 0.01302 0.01554 0.01739 0.01950 0.02015 Eigenvalues --- 0.02316 0.02597 0.02948 0.03234 0.03702 Eigenvalues --- 0.04329 0.05314 0.05695 0.06232 0.06506 Eigenvalues --- 0.06858 0.07633 0.08537 0.08863 0.09438 Eigenvalues --- 0.10618 0.10906 0.11207 0.11724 0.12012 Eigenvalues --- 0.12950 0.14914 0.16316 0.18172 0.18936 Eigenvalues --- 0.20572 0.23437 0.25871 0.26684 0.30518 Eigenvalues --- 0.30816 0.32236 0.33164 0.34419 0.35128 Eigenvalues --- 0.35287 0.36212 0.36917 0.37635 0.38275 Eigenvalues --- 0.38855 0.41897 0.46662 0.48176 0.50500 Eigenvalues --- 0.55860 0.65564 0.72097 0.77403 0.88391 Eigenvalues --- 1.18812 1.20242 1.63465 Eigenvectors required to have negative eigenvalues: R12 D63 D53 D7 D62 1 -0.33123 -0.28885 0.21665 0.21513 0.20453 D69 D56 D33 D70 D1 1 -0.20049 0.18792 -0.18035 -0.17955 -0.17717 RFO step: Lambda0=5.822544679D-07 Lambda=-3.87477473D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00653827 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00003571 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81470 0.00028 0.00000 0.00143 0.00143 2.81614 R2 2.63705 -0.00030 0.00000 -0.00116 -0.00116 2.63589 R3 2.08346 -0.00006 0.00000 -0.00056 -0.00056 2.08289 R4 2.87664 -0.00041 0.00000 -0.00125 -0.00125 2.87539 R5 2.12205 0.00055 0.00000 0.00312 0.00312 2.12518 R6 2.13033 -0.00054 0.00000 -0.00304 -0.00304 2.12729 R7 2.81564 -0.00053 0.00000 -0.00161 -0.00161 2.81404 R8 2.12571 -0.00038 0.00000 -0.00192 -0.00192 2.12380 R9 2.12610 0.00060 0.00000 0.00320 0.00320 2.12930 R10 2.63532 -0.00011 0.00000 0.00077 0.00078 2.63609 R11 2.08277 0.00006 0.00000 0.00065 0.00066 2.08343 R12 4.11527 -0.00122 0.00000 -0.00481 -0.00481 4.11046 R13 4.58105 -0.00001 0.00000 0.00779 0.00779 4.58884 R14 2.63819 0.00054 0.00000 0.00167 0.00167 2.63986 R15 2.07764 0.00000 0.00000 0.00001 0.00001 2.07765 R16 2.07756 0.00001 0.00000 0.00013 0.00013 2.07769 R17 4.74093 -0.00011 0.00000 0.01568 0.01568 4.75660 R18 2.81209 -0.00027 0.00000 -0.00062 -0.00062 2.81147 R19 2.66437 -0.00020 0.00000 0.00111 0.00111 2.66547 R20 2.30656 -0.00004 0.00000 -0.00012 -0.00012 2.30644 R21 2.66631 -0.00056 0.00000 -0.00079 -0.00079 2.66552 R22 2.06473 0.00000 0.00000 -0.00012 -0.00011 2.06462 R23 2.81248 -0.00009 0.00000 0.00014 0.00014 2.81262 R24 2.06497 0.00000 0.00000 0.00006 0.00006 2.06502 R25 2.66317 -0.00004 0.00000 0.00019 0.00018 2.66335 R26 2.30654 -0.00007 0.00000 -0.00005 -0.00005 2.30649 A1 2.08941 -0.00035 0.00000 -0.00373 -0.00373 2.08568 A2 2.02162 0.00013 0.00000 0.00067 0.00067 2.02229 A3 2.10208 0.00018 0.00000 0.00303 0.00303 2.10511 A4 1.98178 0.00007 0.00000 0.00006 0.00006 1.98183 A5 1.92467 0.00006 0.00000 0.00293 0.00293 1.92759 A6 1.86970 0.00008 0.00000 -0.00022 -0.00021 1.86949 A7 1.92302 -0.00015 0.00000 -0.00021 -0.00021 1.92281 A8 1.90466 -0.00016 0.00000 -0.00237 -0.00237 1.90229 A9 1.85482 0.00011 0.00000 -0.00030 -0.00030 1.85453 A10 1.97936 0.00043 0.00000 0.00206 0.00206 1.98142 A11 1.92498 -0.00031 0.00000 -0.00642 -0.00643 1.91855 A12 1.90824 -0.00031 0.00000 -0.00170 -0.00170 1.90654 A13 1.92108 -0.00007 0.00000 -0.00108 -0.00108 1.91999 A14 1.87569 -0.00006 0.00000 0.00136 0.00136 1.87705 A15 1.84925 0.00032 0.00000 0.00632 0.00632 1.85557 A16 2.09162 -0.00032 0.00000 -0.00412 -0.00412 2.08750 A17 2.02111 0.00030 0.00000 -0.00044 -0.00045 2.02066 A18 1.73918 -0.00063 0.00000 0.00345 0.00347 1.74265 A19 2.19925 -0.00061 0.00000 0.00351 0.00350 2.20274 A20 2.10167 0.00007 0.00000 0.00217 0.00217 2.10384 A21 1.61488 0.00055 0.00000 0.00233 0.00233 1.61722 A22 1.44549 0.00056 0.00000 -0.00051 -0.00050 1.44499 A23 1.70795 -0.00007 0.00000 0.00032 0.00031 1.70826 A24 2.06120 0.00013 0.00000 0.00058 0.00058 2.06177 A25 2.10968 -0.00025 0.00000 -0.00298 -0.00298 2.10670 A26 2.10078 0.00011 0.00000 0.00141 0.00140 2.10218 A27 2.06052 0.00006 0.00000 0.00058 0.00057 2.06109 A28 2.10694 0.00001 0.00000 0.00104 0.00104 2.10798 A29 2.10320 -0.00008 0.00000 -0.00201 -0.00201 2.10119 A30 1.90427 -0.00021 0.00000 -0.00162 -0.00162 1.90266 A31 2.35326 0.00015 0.00000 0.00218 0.00218 2.35544 A32 2.02565 0.00006 0.00000 -0.00056 -0.00056 2.02509 A33 1.74833 -0.00062 0.00000 -0.00629 -0.00629 1.74204 A34 1.87633 -0.00030 0.00000 -0.00066 -0.00065 1.87568 A35 1.86607 0.00033 0.00000 0.00191 0.00191 1.86798 A36 2.10203 -0.00004 0.00000 0.00237 0.00238 2.10441 A37 2.19747 -0.00017 0.00000 -0.00452 -0.00453 2.19294 A38 1.86771 -0.00012 0.00000 -0.00085 -0.00085 1.86685 A39 2.19703 0.00003 0.00000 0.00007 0.00007 2.19710 A40 2.10242 0.00003 0.00000 0.00165 0.00165 2.10407 A41 1.90341 -0.00006 0.00000 0.00001 0.00001 1.90342 A42 2.35306 0.00002 0.00000 -0.00004 -0.00004 2.35302 A43 2.02671 0.00004 0.00000 0.00003 0.00003 2.02674 A44 1.88331 0.00006 0.00000 0.00055 0.00055 1.88386 A45 1.41062 -0.00055 0.00000 -0.00887 -0.00887 1.40176 D1 -0.57675 0.00007 0.00000 -0.00632 -0.00632 -0.58307 D2 -2.74456 0.00016 0.00000 -0.00836 -0.00836 -2.75293 D3 1.52729 -0.00003 0.00000 -0.00940 -0.00940 1.51789 D4 2.95626 0.00012 0.00000 -0.00698 -0.00698 2.94928 D5 0.78845 0.00021 0.00000 -0.00902 -0.00902 0.77943 D6 -1.22288 0.00002 0.00000 -0.01006 -0.01006 -1.23294 D7 0.60057 0.00004 0.00000 0.00190 0.00190 0.60247 D8 -2.70958 -0.00008 0.00000 -0.00091 -0.00091 -2.71049 D9 -2.95068 -0.00003 0.00000 0.00197 0.00197 -2.94871 D10 0.02236 -0.00015 0.00000 -0.00085 -0.00085 0.02151 D11 0.00380 -0.00009 0.00000 0.00432 0.00432 0.00812 D12 -2.15990 -0.00008 0.00000 0.00917 0.00917 -2.15073 D13 2.09654 -0.00010 0.00000 0.00620 0.00620 2.10274 D14 2.17250 -0.00008 0.00000 0.00806 0.00806 2.18056 D15 0.00880 -0.00006 0.00000 0.01291 0.01291 0.02171 D16 -2.01795 -0.00009 0.00000 0.00994 0.00994 -2.00801 D17 -2.08041 -0.00013 0.00000 0.00620 0.00620 -2.07421 D18 2.03908 -0.00012 0.00000 0.01106 0.01106 2.05013 D19 0.01233 -0.00014 0.00000 0.00808 0.00808 0.02041 D20 0.57111 -0.00007 0.00000 0.00083 0.00083 0.57194 D21 -2.95857 0.00007 0.00000 -0.00504 -0.00504 -2.96360 D22 -1.14930 -0.00026 0.00000 -0.00294 -0.00294 -1.15224 D23 -1.24080 -0.00013 0.00000 0.00254 0.00255 -1.23825 D24 2.73694 -0.00022 0.00000 -0.00693 -0.00693 2.73001 D25 -0.79274 -0.00007 0.00000 -0.01280 -0.01280 -0.80554 D26 1.01653 -0.00040 0.00000 -0.01070 -0.01070 1.00582 D27 0.92503 -0.00028 0.00000 -0.00522 -0.00522 0.91981 D28 -1.54006 0.00010 0.00000 0.00074 0.00074 -1.53932 D29 1.21344 0.00024 0.00000 -0.00513 -0.00513 1.20831 D30 3.02272 -0.00009 0.00000 -0.00304 -0.00304 3.01968 D31 2.93122 0.00004 0.00000 0.00245 0.00245 2.93367 D32 -0.59888 0.00026 0.00000 -0.00545 -0.00545 -0.60434 D33 2.70467 0.00028 0.00000 0.00129 0.00129 2.70596 D34 2.94885 0.00007 0.00000 0.00137 0.00137 2.95023 D35 -0.03078 0.00009 0.00000 0.00811 0.00811 -0.02267 D36 1.19240 -0.00020 0.00000 -0.00076 -0.00075 1.19165 D37 -1.78724 -0.00018 0.00000 0.00599 0.00599 -1.78125 D38 1.62904 -0.00020 0.00000 -0.00277 -0.00278 1.62626 D39 -1.35059 -0.00018 0.00000 0.00397 0.00396 -1.34663 D40 -0.86797 -0.00014 0.00000 -0.00693 -0.00693 -0.87491 D41 1.07818 -0.00014 0.00000 -0.00762 -0.00762 1.07056 D42 -2.97713 0.00016 0.00000 -0.00376 -0.00377 -2.98089 D43 -1.03097 0.00016 0.00000 -0.00445 -0.00445 -1.03543 D44 1.19114 -0.00001 0.00000 -0.00645 -0.00646 1.18468 D45 3.13729 0.00000 0.00000 -0.00715 -0.00715 3.13014 D46 -0.00034 -0.00025 0.00000 0.00398 0.00399 0.00364 D47 -2.97375 -0.00014 0.00000 0.00648 0.00648 -2.96727 D48 2.98015 -0.00031 0.00000 -0.00315 -0.00316 2.97699 D49 0.00674 -0.00019 0.00000 -0.00065 -0.00066 0.00608 D50 0.80956 -0.00017 0.00000 0.00557 0.00555 0.81512 D51 1.95110 -0.00040 0.00000 -0.00293 -0.00292 1.94818 D52 -0.00302 0.00008 0.00000 -0.00029 -0.00029 -0.00331 D53 -2.67048 -0.00010 0.00000 0.00155 0.00156 -2.66893 D54 -1.18867 -0.00037 0.00000 -0.00618 -0.00618 -1.19485 D55 3.14039 0.00011 0.00000 -0.00354 -0.00355 3.13684 D56 0.47293 -0.00007 0.00000 -0.00170 -0.00170 0.47123 D57 0.00313 0.00007 0.00000 0.00067 0.00068 0.00381 D58 -3.13990 0.00005 0.00000 0.00325 0.00325 -3.13666 D59 -1.86281 0.00051 0.00000 0.00636 0.00637 -1.85645 D60 1.78289 0.00061 0.00000 0.00418 0.00418 1.78707 D61 0.00168 -0.00019 0.00000 -0.00019 -0.00019 0.00149 D62 -2.63580 -0.00009 0.00000 -0.00237 -0.00238 -2.63818 D63 2.63578 0.00006 0.00000 0.00040 0.00041 2.63618 D64 -0.00171 0.00016 0.00000 -0.00178 -0.00178 -0.00349 D65 -1.41190 0.00045 0.00000 0.00531 0.00530 -1.40660 D66 2.29928 0.00008 0.00000 0.00515 0.00513 2.30441 D67 0.00018 0.00024 0.00000 0.00062 0.00062 0.00080 D68 -3.14017 0.00009 0.00000 0.00218 0.00218 -3.13798 D69 2.67049 0.00015 0.00000 0.00216 0.00217 2.67265 D70 -0.46986 0.00000 0.00000 0.00373 0.00373 -0.46613 D71 -0.00207 -0.00019 0.00000 -0.00080 -0.00080 -0.00288 D72 3.13853 -0.00008 0.00000 -0.00204 -0.00204 3.13650 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.027018 0.001800 NO RMS Displacement 0.006542 0.001200 NO Predicted change in Energy=-1.914419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460359 -1.007602 1.967392 2 6 0 0.732533 -0.502722 2.704214 3 6 0 0.701799 0.997657 2.955513 4 6 0 -0.519625 1.664289 2.425217 5 6 0 -1.730950 0.972632 2.410611 6 6 0 -1.700788 -0.403544 2.172485 7 1 0 1.620836 1.477548 2.521754 8 1 0 1.677079 -0.786051 2.163594 9 1 0 0.762515 -1.039323 3.693350 10 1 0 -0.394973 -2.044516 1.599392 11 1 0 -0.503949 2.766675 2.428671 12 1 0 -2.687260 1.514925 2.423758 13 1 0 -2.633121 -0.957017 1.990149 14 1 0 0.738569 1.189014 4.065313 15 6 0 1.189643 1.861158 0.169702 16 6 0 -0.208763 1.368460 0.292803 17 6 0 -0.178923 -0.022101 0.058164 18 6 0 1.239249 -0.387278 -0.207719 19 8 0 2.035595 0.772951 -0.129802 20 1 0 -1.051885 2.031366 0.084570 21 1 0 -0.993802 -0.618953 -0.358816 22 8 0 1.826058 -1.425406 -0.467852 23 8 0 1.731922 2.950300 0.266484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490235 0.000000 3 C 2.519534 1.521588 0.000000 4 C 2.711479 2.518268 1.489123 0.000000 5 C 2.394195 2.886454 2.493153 1.394960 0.000000 6 C 1.394853 2.492714 2.889450 2.394777 1.396952 7 H 3.288565 2.178037 1.123865 2.150759 3.391425 8 H 2.157827 1.124595 2.181725 3.301230 3.842999 9 H 2.115504 1.125713 2.167343 3.249856 3.451195 10 H 1.102220 2.206588 3.506677 3.801679 3.397953 11 H 3.802610 3.506247 2.204726 1.102503 2.173580 12 H 3.395659 3.980520 3.469301 2.172776 1.099447 13 H 2.173470 3.470432 3.984265 3.395202 2.171231 14 H 3.265550 2.171312 1.126776 2.121050 2.980500 15 C 3.766162 3.495802 2.957088 2.836847 3.786953 16 C 2.917742 3.194098 2.838422 2.175164 2.637962 17 C 2.166926 2.839600 3.195342 2.926248 2.988693 18 C 2.829236 2.957946 3.494701 3.772919 4.186537 19 O 3.714617 3.370009 3.368780 3.721794 4.547575 20 H 3.623569 4.058113 3.519415 2.428307 2.644337 21 H 2.418027 3.517939 4.058727 3.631650 3.278148 22 O 3.366404 3.479820 4.342191 4.839245 5.166085 23 O 4.833649 4.343347 3.479202 3.373931 4.527685 6 7 8 9 10 6 C 0.000000 7 H 3.833235 0.000000 8 H 3.399467 2.292449 0.000000 9 H 2.963968 2.905855 1.800203 0.000000 10 H 2.174023 4.161631 2.489067 2.595159 0.000000 11 H 3.398286 2.487011 4.177201 4.205825 4.883353 12 H 2.171817 4.309373 4.940610 4.476270 4.313209 13 H 1.099464 4.930098 4.317075 3.799738 2.518859 14 H 3.474119 1.801172 2.897968 2.259295 4.221540 15 C 4.182656 2.421824 3.349763 4.583811 4.450765 16 C 2.983177 2.885750 3.420259 4.278378 3.659269 17 C 2.632855 3.399611 2.908813 3.890453 2.551905 18 C 3.782784 3.327643 2.444144 3.983815 2.946654 19 O 4.543702 2.774749 2.796191 4.418321 4.103156 20 H 3.272500 3.659238 4.439304 5.073901 4.397616 21 H 2.636990 4.419201 3.677510 4.436374 2.495076 22 O 4.522635 4.172170 2.712098 4.312283 3.096736 23 O 5.163779 2.695845 4.190745 5.347920 5.590036 11 12 13 14 15 11 H 0.000000 12 H 2.516694 0.000000 13 H 4.311793 2.510268 0.000000 14 H 2.590649 3.812771 4.503337 0.000000 15 C 2.964988 4.497890 5.086223 3.978823 0.000000 16 C 2.569839 3.271905 3.763819 3.893773 1.487765 17 C 3.674536 3.774948 3.260325 4.285537 2.330682 18 C 4.465054 5.095146 4.488928 4.581941 2.280433 19 O 4.119466 5.420014 5.411459 4.410711 1.410508 20 H 2.517086 2.900510 3.880975 4.445402 2.249593 21 H 4.412768 3.894092 2.884318 5.083579 3.346299 22 O 5.602885 6.113672 5.113260 5.344849 3.407786 23 O 3.115748 5.122821 6.106696 4.303485 1.220517 16 17 18 19 20 16 C 0.000000 17 C 1.410534 0.000000 18 C 2.330209 1.488375 0.000000 19 O 2.360163 2.360409 1.409386 0.000000 20 H 1.092548 2.231476 3.344333 3.340973 0.000000 21 H 2.233988 1.092764 2.250115 3.341720 2.687779 22 O 3.539036 2.503179 1.220542 2.234045 4.531776 23 O 2.503830 3.539759 3.406907 2.233855 2.937195 21 22 23 21 H 0.000000 22 O 2.934938 0.000000 23 O 4.534328 4.437895 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 1.366142 1.356606 0.131082 2 6 0 0.977478 0.759980 1.440195 3 6 0 0.977697 -0.761608 1.438879 4 6 0 1.376929 -1.354851 0.132677 5 6 0 2.308359 -0.694063 -0.668391 6 6 0 2.301436 0.702869 -0.671084 7 1 0 -0.034303 -1.145017 1.742073 8 1 0 -0.026897 1.147299 1.765661 9 1 0 1.718954 1.125791 2.204148 10 1 0 1.199033 2.441229 0.028336 11 1 0 1.223461 -2.442061 0.033000 12 1 0 2.917934 -1.249568 -1.395450 13 1 0 2.901413 1.260629 -1.404400 14 1 0 1.703156 -1.133413 2.216758 15 6 0 -1.427406 -1.142022 -0.238959 16 6 0 -0.294388 -0.703862 -1.097872 17 6 0 -0.296755 0.706669 -1.096893 18 6 0 -1.430806 1.138405 -0.235039 19 8 0 -2.088070 -0.002963 0.266612 20 1 0 0.064961 -1.339413 -1.910648 21 1 0 0.062272 1.348360 -1.905265 22 8 0 -1.888503 2.216515 0.108351 23 8 0 -1.883689 -2.221373 0.102315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195455 0.8783073 0.6739930 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 470.3165448414 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001928 -0.000280 0.002606 Ang= 0.37 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) = -0.503734983509E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 0.000346202 0.000311611 -0.000079091 2 6 -0.000052288 -0.000558419 0.000008402 3 6 0.000896337 0.000243690 -0.000691546 4 6 -0.000914333 -0.000315630 0.000360491 5 6 0.000359860 0.000068981 -0.000292938 6 6 0.000060473 0.000367901 -0.000078639 7 1 0.000384528 0.000145206 0.000130222 8 1 -0.000678123 0.000338489 -0.000293273 9 1 0.000202265 -0.000384565 0.000353973 10 1 -0.000135123 -0.000047257 0.000191617 11 1 -0.000126447 -0.000239151 -0.000403768 12 1 -0.000059351 -0.000079753 -0.000123332 13 1 0.000006145 -0.000032432 0.000135551 14 1 -0.000236246 -0.000074839 -0.000541015 15 6 0.000272029 -0.000449730 -0.000128300 16 6 -0.000378249 -0.000130400 0.000136163 17 6 0.000202409 0.000254025 0.000709209 18 6 -0.000134895 0.000084953 -0.000011996 19 8 -0.000301097 0.000154162 0.000679670 20 1 0.000186137 0.000373505 0.000299828 21 1 0.000260743 0.000008377 -0.000247122 22 8 0.000007151 0.000022520 -0.000032316 23 8 -0.000168128 -0.000061243 -0.000081789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914333 RMS 0.000324763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175370 RMS 0.000253314 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 26 27 28 29 30 31 32 33 34 35 36 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 --- -0.03111 -0.00325 0.00543 0.00892 0.01131 Eigenvalues --- 0.01275 0.01554 0.01726 0.01953 0.02074 Eigenvalues --- 0.02314 0.02655 0.03152 0.03420 0.03693 Eigenvalues --- 0.04380 0.05320 0.05720 0.06243 0.06500 Eigenvalues --- 0.06864 0.07653 0.08536 0.08859 0.09439 Eigenvalues --- 0.10617 0.10930 0.11206 0.11711 0.12011 Eigenvalues --- 0.12956 0.15068 0.16304 0.18171 0.19101 Eigenvalues --- 0.20577 0.23528 0.26051 0.26789 0.30504 Eigenvalues --- 0.30815 0.32243 0.33173 0.34423 0.35130 Eigenvalues --- 0.35306 0.36213 0.36916 0.37630 0.38285 Eigenvalues --- 0.38889 0.41895 0.46669 0.48159 0.50496 Eigenvalues --- 0.55838 0.65558 0.72080 0.77402 0.88371 Eigenvalues --- 1.18813 1.20244 1.63420 Eigenvectors required to have negative eigenvalues: R12 D63 D7 D53 D62 1 -0.33135 -0.28744 0.21348 0.21333 0.20620 D69 D56 D33 D70 D1 1 -0.20059 0.18732 -0.18164 -0.18084 -0.17796 RFO step: Lambda0=7.969893511D-08 Lambda=-3.25098845D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.10350335 RMS(Int)= 0.00386397 Iteration 2 RMS(Cart)= 0.00550886 RMS(Int)= 0.00053651 Iteration 3 RMS(Cart)= 0.00001300 RMS(Int)= 0.00053643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81614 -0.00040 0.00000 -0.01169 -0.01163 2.80451 R2 2.63589 -0.00011 0.00000 0.00010 0.00057 2.63646 R3 2.08289 -0.00003 0.00000 0.00029 0.00029 2.08319 R4 2.87539 0.00034 0.00000 0.00826 0.00790 2.88329 R5 2.12518 -0.00051 0.00000 -0.02076 -0.02076 2.10442 R6 2.12729 0.00050 0.00000 0.01321 0.01321 2.14050 R7 2.81404 0.00040 0.00000 0.01283 0.01245 2.82649 R8 2.12380 0.00033 0.00000 0.01102 0.01102 2.13482 R9 2.12930 -0.00055 0.00000 -0.01382 -0.01382 2.11548 R10 2.63609 -0.00040 0.00000 -0.00344 -0.00356 2.63254 R11 2.08343 -0.00016 0.00000 -0.00058 -0.00048 2.08295 R12 4.11046 -0.00118 0.00000 -0.02607 -0.02577 4.08469 R13 4.58884 -0.00013 0.00000 0.09701 0.09678 4.68561 R14 2.63986 -0.00038 0.00000 -0.00551 -0.00514 2.63471 R15 2.07765 0.00001 0.00000 0.00057 0.00057 2.07823 R16 2.07769 -0.00001 0.00000 -0.00075 -0.00075 2.07694 R17 4.75660 -0.00014 0.00000 0.23498 0.23449 4.99110 R18 2.81147 -0.00022 0.00000 0.00717 0.00719 2.81866 R19 2.66547 -0.00048 0.00000 -0.00868 -0.00863 2.65685 R20 2.30644 -0.00014 0.00000 0.00008 0.00008 2.30652 R21 2.66552 -0.00032 0.00000 0.00160 0.00156 2.66708 R22 2.06462 0.00024 0.00000 0.00290 0.00392 2.06854 R23 2.81262 -0.00020 0.00000 -0.00592 -0.00596 2.80666 R24 2.06502 -0.00010 0.00000 -0.00206 -0.00206 2.06296 R25 2.66335 -0.00014 0.00000 0.00315 0.00317 2.66652 R26 2.30649 -0.00001 0.00000 0.00045 0.00045 2.30694 A1 2.08568 0.00022 0.00000 0.00693 0.00572 2.09140 A2 2.02229 -0.00008 0.00000 0.00380 0.00439 2.02668 A3 2.10511 -0.00014 0.00000 -0.00316 -0.00281 2.10230 A4 1.98183 -0.00004 0.00000 -0.00709 -0.00920 1.97263 A5 1.92759 -0.00017 0.00000 -0.01073 -0.00985 1.91774 A6 1.86949 0.00002 0.00000 -0.00607 -0.00565 1.86384 A7 1.92281 0.00003 0.00000 0.00444 0.00482 1.92763 A8 1.90229 0.00009 0.00000 0.00226 0.00285 1.90514 A9 1.85453 0.00009 0.00000 0.01892 0.01860 1.87313 A10 1.98142 -0.00029 0.00000 -0.00323 -0.00572 1.97570 A11 1.91855 0.00019 0.00000 0.01434 0.01522 1.93377 A12 1.90654 0.00002 0.00000 0.00517 0.00582 1.91236 A13 1.91999 0.00013 0.00000 0.00350 0.00405 1.92404 A14 1.87705 0.00003 0.00000 -0.00010 0.00083 1.87788 A15 1.85557 -0.00007 0.00000 -0.02135 -0.02176 1.83380 A16 2.08750 0.00027 0.00000 0.02119 0.02031 2.10781 A17 2.02066 0.00009 0.00000 -0.02225 -0.02238 1.99828 A18 1.74265 -0.00080 0.00000 0.00891 0.01024 1.75289 A19 2.20274 -0.00074 0.00000 0.00688 0.00541 2.20815 A20 2.10384 -0.00021 0.00000 -0.00537 -0.00440 2.09944 A21 1.61722 0.00026 0.00000 -0.02545 -0.02629 1.59092 A22 1.44499 0.00022 0.00000 -0.06455 -0.06342 1.38157 A23 1.70826 0.00013 0.00000 0.03431 0.03415 1.74241 A24 2.06177 0.00002 0.00000 -0.00151 -0.00252 2.05926 A25 2.10670 0.00014 0.00000 0.00632 0.00679 2.11349 A26 2.10218 -0.00016 0.00000 -0.00550 -0.00496 2.09722 A27 2.06109 0.00003 0.00000 -0.00266 -0.00313 2.05796 A28 2.10798 -0.00004 0.00000 -0.00015 0.00008 2.10807 A29 2.10119 0.00000 0.00000 0.00369 0.00396 2.10515 A30 1.90266 0.00006 0.00000 0.00898 0.00878 1.91143 A31 2.35544 -0.00016 0.00000 -0.01594 -0.01595 2.33950 A32 2.02509 0.00009 0.00000 0.00698 0.00697 2.03206 A33 1.74204 -0.00040 0.00000 -0.03978 -0.04033 1.70171 A34 1.87568 -0.00033 0.00000 -0.01078 -0.01149 1.86419 A35 1.86798 -0.00002 0.00000 -0.01148 -0.01202 1.85596 A36 2.10441 -0.00009 0.00000 -0.00636 -0.00545 2.09895 A37 2.19294 0.00021 0.00000 0.00645 0.00571 2.19865 A38 1.86685 -0.00001 0.00000 0.00638 0.00602 1.87287 A39 2.19710 0.00008 0.00000 0.00725 0.00742 2.20452 A40 2.10407 -0.00008 0.00000 -0.00533 -0.00530 2.09877 A41 1.90342 -0.00004 0.00000 0.00058 0.00034 1.90376 A42 2.35302 0.00004 0.00000 0.00325 0.00337 2.35639 A43 2.02674 0.00000 0.00000 -0.00383 -0.00371 2.02303 A44 1.88386 0.00000 0.00000 -0.00456 -0.00477 1.87909 A45 1.40176 -0.00043 0.00000 -0.08934 -0.08857 1.31319 D1 -0.58307 0.00008 0.00000 -0.08022 -0.08037 -0.66345 D2 -2.75293 0.00021 0.00000 -0.07240 -0.07238 -2.82531 D3 1.51789 0.00018 0.00000 -0.08590 -0.08619 1.43170 D4 2.94928 0.00009 0.00000 -0.09957 -0.09974 2.84954 D5 0.77943 0.00022 0.00000 -0.09175 -0.09175 0.68768 D6 -1.23294 0.00019 0.00000 -0.10525 -0.10556 -1.33850 D7 0.60247 0.00011 0.00000 -0.01429 -0.01474 0.58774 D8 -2.71049 -0.00001 0.00000 -0.00812 -0.00820 -2.71870 D9 -2.94871 0.00012 0.00000 0.00771 0.00722 -2.94149 D10 0.02151 -0.00001 0.00000 0.01388 0.01376 0.03526 D11 0.00812 0.00007 0.00000 0.12903 0.12866 0.13678 D12 -2.15073 -0.00004 0.00000 0.11582 0.11580 -2.03493 D13 2.10274 -0.00008 0.00000 0.13043 0.13004 2.23278 D14 2.18056 -0.00017 0.00000 0.11305 0.11264 2.29319 D15 0.02171 -0.00028 0.00000 0.09984 0.09978 0.12149 D16 -2.00801 -0.00032 0.00000 0.11445 0.11402 -1.89399 D17 -2.07421 0.00000 0.00000 0.13968 0.13966 -1.93455 D18 2.05013 -0.00010 0.00000 0.12647 0.12680 2.17693 D19 0.02041 -0.00014 0.00000 0.14108 0.14104 0.16145 D20 0.57194 -0.00027 0.00000 -0.10284 -0.10313 0.46881 D21 -2.96360 0.00009 0.00000 -0.12139 -0.12130 -3.08491 D22 -1.15224 -0.00016 0.00000 -0.08375 -0.08360 -1.23583 D23 -1.23825 -0.00026 0.00000 -0.03303 -0.03300 -1.27125 D24 2.73001 -0.00013 0.00000 -0.08371 -0.08421 2.64579 D25 -0.80554 0.00023 0.00000 -0.10226 -0.10238 -0.90792 D26 1.00582 -0.00002 0.00000 -0.06462 -0.06467 0.94115 D27 0.91981 -0.00012 0.00000 -0.01390 -0.01408 0.90573 D28 -1.53932 -0.00012 0.00000 -0.10724 -0.10743 -1.64675 D29 1.20831 0.00023 0.00000 -0.12579 -0.12560 1.08272 D30 3.01968 -0.00002 0.00000 -0.08815 -0.08789 2.93179 D31 2.93367 -0.00012 0.00000 -0.03743 -0.03730 2.89637 D32 -0.60434 0.00036 0.00000 0.00825 0.00873 -0.59560 D33 2.70596 0.00041 0.00000 0.01342 0.01377 2.71972 D34 2.95023 -0.00009 0.00000 0.03112 0.03156 2.98179 D35 -0.02267 -0.00004 0.00000 0.03629 0.03660 0.01393 D36 1.19165 -0.00037 0.00000 0.00728 0.00822 1.19986 D37 -1.78125 -0.00032 0.00000 0.01245 0.01325 -1.76800 D38 1.62626 -0.00031 0.00000 -0.01775 -0.01862 1.60764 D39 -1.34663 -0.00026 0.00000 -0.01257 -0.01359 -1.36022 D40 -0.87491 0.00020 0.00000 -0.08708 -0.08804 -0.96295 D41 1.07056 -0.00008 0.00000 -0.11913 -0.11985 0.95071 D42 -2.98089 -0.00001 0.00000 -0.10441 -0.10437 -3.08527 D43 -1.03543 -0.00029 0.00000 -0.13645 -0.13618 -1.17161 D44 1.18468 0.00014 0.00000 -0.09885 -0.09911 1.08556 D45 3.13014 -0.00014 0.00000 -0.13089 -0.13092 2.99922 D46 0.00364 -0.00026 0.00000 0.05169 0.05189 0.05553 D47 -2.96727 -0.00013 0.00000 0.04593 0.04576 -2.92151 D48 2.97699 -0.00027 0.00000 0.04772 0.04808 3.02508 D49 0.00608 -0.00014 0.00000 0.04196 0.04196 0.04804 D50 0.81512 -0.00036 0.00000 0.05142 0.05036 0.86548 D51 1.94818 -0.00053 0.00000 -0.07766 -0.07753 1.87064 D52 -0.00331 0.00000 0.00000 -0.04648 -0.04649 -0.04980 D53 -2.66893 -0.00027 0.00000 -0.02720 -0.02698 -2.69590 D54 -1.19485 -0.00033 0.00000 -0.05333 -0.05332 -1.24818 D55 3.13684 0.00020 0.00000 -0.02215 -0.02228 3.11456 D56 0.47123 -0.00007 0.00000 -0.00287 -0.00277 0.46846 D57 0.00381 0.00010 0.00000 0.01991 0.02014 0.02395 D58 -3.13666 -0.00006 0.00000 0.00077 0.00073 -3.13592 D59 -1.85645 0.00050 0.00000 0.10650 0.10670 -1.74975 D60 1.78707 0.00055 0.00000 0.09151 0.09163 1.87870 D61 0.00149 -0.00009 0.00000 0.05244 0.05232 0.05381 D62 -2.63818 -0.00004 0.00000 0.03746 0.03725 -2.60093 D63 2.63618 0.00009 0.00000 0.02701 0.02699 2.66317 D64 -0.00349 0.00014 0.00000 0.01203 0.01192 0.00844 D65 -1.40660 0.00016 0.00000 0.02227 0.02184 -1.38477 D66 2.30441 -0.00007 0.00000 0.05142 0.05138 2.35579 D67 0.00080 0.00015 0.00000 -0.04216 -0.04233 -0.04153 D68 -3.13798 0.00001 0.00000 -0.04403 -0.04410 3.10110 D69 2.67265 0.00016 0.00000 -0.02405 -0.02423 2.64843 D70 -0.46613 0.00002 0.00000 -0.02592 -0.02600 -0.49213 D71 -0.00288 -0.00015 0.00000 0.01292 0.01282 0.00994 D72 3.13650 -0.00004 0.00000 0.01441 0.01422 -3.13247 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.353481 0.001800 NO RMS Displacement 0.103773 0.001200 NO Predicted change in Energy=-8.414026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508733 -1.026094 1.981292 2 6 0 0.685822 -0.581940 2.741732 3 6 0 0.765384 0.933927 2.895978 4 6 0 -0.462345 1.640315 2.415504 5 6 0 -1.699452 0.999821 2.416443 6 6 0 -1.727234 -0.369932 2.157821 7 1 0 1.680599 1.342641 2.374872 8 1 0 1.609567 -0.972725 2.257886 9 1 0 0.615754 -1.056785 3.767711 10 1 0 -0.480599 -2.057098 1.592103 11 1 0 -0.405633 2.740002 2.464788 12 1 0 -2.636465 1.574390 2.452856 13 1 0 -2.676956 -0.880008 1.943813 14 1 0 0.904762 1.194155 3.975820 15 6 0 1.096334 1.940203 0.130927 16 6 0 -0.267743 1.355931 0.281621 17 6 0 -0.131217 -0.032098 0.065603 18 6 0 1.313721 -0.307235 -0.140143 19 8 0 2.025089 0.910807 -0.102389 20 1 0 -1.153685 1.957766 0.055570 21 1 0 -0.884028 -0.696841 -0.362347 22 8 0 1.983590 -1.310668 -0.326413 23 8 0 1.544867 3.073929 0.187900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484083 0.000000 3 C 2.510320 1.525771 0.000000 4 C 2.701930 2.522525 1.495713 0.000000 5 C 2.389875 2.880506 2.511914 1.393078 0.000000 6 C 1.395154 2.491733 2.908275 2.389024 1.394231 7 H 3.249459 2.197312 1.129698 2.163902 3.397646 8 H 2.136949 1.113609 2.180626 3.338510 3.855605 9 H 2.111091 1.132705 2.178357 3.203921 3.378718 10 H 1.102374 2.204149 3.492677 3.788032 3.392624 11 H 3.798404 3.507602 2.195247 1.102250 2.168993 12 H 3.392954 3.971247 3.489861 2.175440 1.099749 13 H 2.173462 3.468976 4.005831 3.388070 2.170864 14 H 3.302365 2.173804 1.119465 2.121939 3.041604 15 C 3.846947 3.653221 2.961018 2.781852 3.731530 16 C 2.936153 3.273648 2.842587 2.161527 2.595008 17 C 2.190984 2.851586 3.122199 2.903213 3.008433 18 C 2.887660 2.962249 3.325536 3.671333 4.162179 19 O 3.809668 3.480080 3.252323 3.613765 4.497182 20 H 3.609403 4.129087 3.577568 2.479518 2.605617 21 H 2.396225 3.480364 3.999581 3.654664 3.356375 22 O 3.408542 3.410097 4.111696 4.712643 5.140663 23 O 4.923791 4.541520 3.538488 3.323608 4.449038 6 7 8 9 10 6 C 0.000000 7 H 3.820123 0.000000 8 H 3.392287 2.319407 0.000000 9 H 2.924569 2.971723 1.809503 0.000000 10 H 2.172709 4.103867 2.447024 2.633607 0.000000 11 H 3.393013 2.512582 4.229442 4.142032 4.876409 12 H 2.166595 4.323984 4.955260 4.385072 4.310031 13 H 1.099068 4.910628 4.299014 3.768261 2.516590 14 H 3.560743 1.785218 2.853668 2.278940 4.262860 15 C 4.173434 2.394522 3.643146 4.736991 4.538740 16 C 2.937488 2.859705 3.585046 4.330656 3.662163 17 C 2.653069 3.241189 2.953170 3.913254 2.559862 18 C 3.812082 3.030179 2.506181 4.039839 3.046683 19 O 4.563855 2.538105 3.048156 4.564572 4.237716 20 H 3.188510 3.713584 4.590592 5.098865 4.351220 21 H 2.677519 4.269562 3.627637 4.408660 2.415145 22 O 4.563618 3.798525 2.633002 4.324035 3.210932 23 O 5.142705 2.792603 4.545816 5.544466 5.692253 11 12 13 14 15 11 H 0.000000 12 H 2.517023 0.000000 13 H 4.305205 2.506957 0.000000 14 H 2.527843 3.873536 4.610846 0.000000 15 C 2.888337 4.411232 5.047560 3.921286 0.000000 16 C 2.588606 3.220688 3.683288 3.879180 1.491572 17 C 3.676402 3.815240 3.275273 4.226907 2.324031 18 C 4.362051 5.086072 4.538330 4.400292 2.274140 19 O 3.980548 5.357212 5.431684 4.238774 1.405944 20 H 2.641174 2.844749 3.733468 4.493179 2.251349 21 H 4.475873 4.019316 2.926861 5.059182 3.334539 22 O 5.468740 6.114966 5.201931 5.093841 3.400668 23 O 3.016650 4.986200 6.044886 4.276871 1.220559 16 17 18 19 20 16 C 0.000000 17 C 1.411357 0.000000 18 C 2.333459 1.485219 0.000000 19 O 2.366998 2.359438 1.411063 0.000000 20 H 1.094622 2.237209 3.355089 3.350474 0.000000 21 H 2.237940 1.091672 2.243048 3.333928 2.700798 22 O 3.542450 2.502164 1.220778 2.233128 4.546544 23 O 2.499172 3.531518 3.404895 2.234721 2.923271 21 22 23 21 H 0.000000 22 O 2.932798 0.000000 23 O 4.518962 4.436405 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 1.535274 1.265835 -0.037498 2 6 0 1.127645 0.910474 1.344551 3 6 0 0.838467 -0.577634 1.517426 4 6 0 1.203019 -1.392050 0.317015 5 6 0 2.205337 -0.969445 -0.553290 6 6 0 2.354415 0.400759 -0.763520 7 1 0 -0.244700 -0.746719 1.790151 8 1 0 0.243164 1.516215 1.646043 9 1 0 1.984936 1.203941 2.024220 10 1 0 1.480303 2.335103 -0.299937 11 1 0 0.951071 -2.462127 0.397105 12 1 0 2.751571 -1.687599 -1.182044 13 1 0 2.981018 0.776143 -1.584741 14 1 0 1.422668 -0.974733 2.385886 15 6 0 -1.509296 -1.078898 -0.215887 16 6 0 -0.328980 -0.754808 -1.068300 17 6 0 -0.260627 0.653408 -1.132981 18 6 0 -1.342203 1.188516 -0.267113 19 8 0 -2.082701 0.111477 0.264626 20 1 0 -0.003948 -1.450826 -1.848115 21 1 0 0.117574 1.244517 -1.969224 22 8 0 -1.709627 2.304190 0.065410 23 8 0 -2.035418 -2.119525 0.144744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202444 0.8813682 0.6771328 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 470.6268756120 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998415 0.041578 0.000136 0.037938 Ang= 6.45 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) = -0.490808687980E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005337188 -0.001544870 -0.003052914 2 6 -0.002970609 0.005381063 0.005543161 3 6 -0.001588236 -0.000488589 -0.004643733 4 6 0.003738265 0.001319047 0.003390918 5 6 -0.000935208 0.001514529 0.000839062 6 6 0.002475788 -0.005317164 -0.000143527 7 1 -0.003029775 -0.002501103 0.000231882 8 1 0.005719864 -0.001409283 -0.001712365 9 1 0.001544370 0.001623653 -0.003219212 10 1 -0.000265692 -0.000267662 0.000850609 11 1 -0.000486447 0.000771304 -0.002255290 12 1 0.000445222 0.000710826 -0.000267271 13 1 -0.000183839 -0.000129719 0.000463751 14 1 -0.000714124 -0.000223256 0.004062372 15 6 -0.002118954 0.003559491 0.003552688 16 6 0.005079901 -0.001917730 -0.005035920 17 6 -0.003515976 0.000790189 0.002045952 18 6 0.001166090 -0.000911970 -0.000552333 19 8 -0.000217291 -0.000972916 -0.000472110 20 1 0.001112699 -0.000871361 0.002019380 21 1 -0.000571123 0.000065996 -0.000510997 22 8 -0.000297574 0.000245654 -0.000188621 23 8 0.000949839 0.000573871 -0.000945484 ------------------------------------------------------------------- Cartesian Forces: Max 0.005719864 RMS 0.002426949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005983200 RMS 0.001275335 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03118 0.00154 0.00599 0.00937 0.01142 Eigenvalues --- 0.01293 0.01577 0.01726 0.01960 0.02072 Eigenvalues --- 0.02315 0.02660 0.03162 0.03457 0.03708 Eigenvalues --- 0.04364 0.05316 0.05707 0.06234 0.06446 Eigenvalues --- 0.06864 0.07705 0.08567 0.08842 0.09453 Eigenvalues --- 0.10694 0.10928 0.11216 0.11716 0.12021 Eigenvalues --- 0.12956 0.15175 0.16318 0.18171 0.19127 Eigenvalues --- 0.20631 0.23559 0.26202 0.26914 0.30345 Eigenvalues --- 0.30809 0.32247 0.33128 0.34413 0.35092 Eigenvalues --- 0.35325 0.36244 0.36908 0.37550 0.38290 Eigenvalues --- 0.38994 0.41875 0.46687 0.48214 0.50480 Eigenvalues --- 0.56075 0.65346 0.72329 0.77399 0.88339 Eigenvalues --- 1.18814 1.20240 1.63327 Eigenvectors required to have negative eigenvalues: R12 D63 D53 D7 D62 1 -0.32588 -0.29306 0.21412 0.21120 0.20349 D69 D56 D20 D33 D70 1 -0.19747 0.18781 0.18235 -0.18174 -0.17688 RFO step: Lambda0=8.729955161D-05 Lambda=-2.08041583D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06695491 RMS(Int)= 0.00159015 Iteration 2 RMS(Cart)= 0.00265805 RMS(Int)= 0.00021764 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00021763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80451 0.00396 0.00000 0.01171 0.01178 2.81629 R2 2.63646 -0.00218 0.00000 -0.00033 -0.00018 2.63628 R3 2.08319 -0.00006 0.00000 -0.00065 -0.00065 2.08254 R4 2.88329 -0.00330 0.00000 -0.00713 -0.00717 2.87612 R5 2.10442 0.00598 0.00000 0.02198 0.02198 2.12640 R6 2.14050 -0.00369 0.00000 -0.01325 -0.01325 2.12725 R7 2.82649 -0.00391 0.00000 -0.01226 -0.01236 2.81413 R8 2.13482 -0.00347 0.00000 -0.01044 -0.01044 2.12438 R9 2.11548 0.00378 0.00000 0.01198 0.01198 2.12746 R10 2.63254 0.00180 0.00000 0.00358 0.00347 2.63601 R11 2.08295 0.00083 0.00000 0.00107 0.00108 2.08403 R12 4.08469 0.00086 0.00000 0.02586 0.02599 4.11069 R13 4.68561 0.00005 0.00000 -0.06216 -0.06227 4.62334 R14 2.63471 0.00502 0.00000 0.00514 0.00518 2.63989 R15 2.07823 -0.00002 0.00000 -0.00050 -0.00050 2.07772 R16 2.07694 0.00013 0.00000 0.00053 0.00053 2.07746 R17 4.99110 -0.00092 0.00000 -0.14959 -0.14982 4.84128 R18 2.81866 -0.00024 0.00000 -0.00748 -0.00746 2.81121 R19 2.65685 0.00142 0.00000 0.00859 0.00860 2.66545 R20 2.30652 0.00084 0.00000 -0.00007 -0.00007 2.30645 R21 2.66708 -0.00142 0.00000 -0.00085 -0.00085 2.66623 R22 2.06854 -0.00126 0.00000 -0.00472 -0.00423 2.06430 R23 2.80666 0.00062 0.00000 0.00696 0.00694 2.81359 R24 2.06296 0.00055 0.00000 0.00239 0.00239 2.06536 R25 2.66652 0.00050 0.00000 -0.00292 -0.00294 2.66358 R26 2.30694 -0.00034 0.00000 -0.00049 -0.00049 2.30645 A1 2.09140 -0.00181 0.00000 -0.01171 -0.01216 2.07924 A2 2.02668 0.00087 0.00000 -0.00239 -0.00232 2.02436 A3 2.10230 0.00082 0.00000 0.00398 0.00390 2.10620 A4 1.97263 0.00090 0.00000 0.00888 0.00833 1.98097 A5 1.91774 0.00087 0.00000 0.01013 0.01039 1.92813 A6 1.86384 0.00005 0.00000 0.00267 0.00275 1.86659 A7 1.92763 -0.00089 0.00000 -0.00645 -0.00645 1.92118 A8 1.90514 -0.00071 0.00000 -0.00170 -0.00154 1.90359 A9 1.87313 -0.00025 0.00000 -0.01462 -0.01473 1.85840 A10 1.97570 0.00243 0.00000 0.00382 0.00311 1.97881 A11 1.93377 -0.00145 0.00000 -0.01663 -0.01640 1.91737 A12 1.91236 -0.00106 0.00000 -0.00235 -0.00218 1.91017 A13 1.92404 -0.00082 0.00000 -0.00463 -0.00456 1.91949 A14 1.87788 -0.00036 0.00000 0.00199 0.00227 1.88015 A15 1.83380 0.00119 0.00000 0.01957 0.01947 1.85327 A16 2.10781 -0.00171 0.00000 -0.01069 -0.01097 2.09684 A17 1.99828 0.00106 0.00000 0.01636 0.01616 2.01444 A18 1.75289 -0.00035 0.00000 -0.01419 -0.01356 1.73933 A19 2.20815 -0.00063 0.00000 -0.00960 -0.01030 2.19785 A20 2.09944 0.00067 0.00000 0.00121 0.00157 2.10101 A21 1.59092 0.00106 0.00000 0.01619 0.01573 1.60666 A22 1.38157 0.00142 0.00000 0.03980 0.04031 1.42188 A23 1.74241 -0.00088 0.00000 -0.02040 -0.02044 1.72197 A24 2.05926 0.00046 0.00000 0.00351 0.00303 2.06228 A25 2.11349 -0.00093 0.00000 -0.00469 -0.00448 2.10901 A26 2.09722 0.00055 0.00000 0.00262 0.00285 2.10007 A27 2.05796 -0.00031 0.00000 0.00064 0.00043 2.05840 A28 2.10807 0.00010 0.00000 0.00070 0.00080 2.10886 A29 2.10515 0.00020 0.00000 -0.00220 -0.00209 2.10307 A30 1.91143 -0.00194 0.00000 -0.00930 -0.00944 1.90200 A31 2.33950 0.00194 0.00000 0.01639 0.01631 2.35581 A32 2.03206 0.00001 0.00000 -0.00661 -0.00669 2.02537 A33 1.70171 -0.00061 0.00000 0.02848 0.02816 1.72987 A34 1.86419 -0.00003 0.00000 0.00589 0.00542 1.86961 A35 1.85596 0.00205 0.00000 0.01309 0.01289 1.86884 A36 2.09895 -0.00029 0.00000 0.00122 0.00163 2.10058 A37 2.19865 -0.00141 0.00000 -0.00402 -0.00448 2.19416 A38 1.87287 -0.00046 0.00000 -0.00659 -0.00686 1.86601 A39 2.20452 -0.00031 0.00000 -0.01073 -0.01076 2.19376 A40 2.09877 0.00051 0.00000 0.00242 0.00215 2.10092 A41 1.90376 -0.00050 0.00000 -0.00042 -0.00052 1.90324 A42 2.35639 0.00013 0.00000 -0.00295 -0.00290 2.35349 A43 2.02303 0.00036 0.00000 0.00337 0.00342 2.02645 A44 1.87909 0.00088 0.00000 0.00553 0.00542 1.88451 A45 1.31319 0.00039 0.00000 0.06193 0.06235 1.37553 D1 -0.66345 0.00039 0.00000 0.03091 0.03086 -0.63259 D2 -2.82531 0.00025 0.00000 0.02527 0.02524 -2.80006 D3 1.43170 0.00008 0.00000 0.03587 0.03580 1.46750 D4 2.84954 0.00053 0.00000 0.05859 0.05849 2.90802 D5 0.68768 0.00039 0.00000 0.05296 0.05287 0.74055 D6 -1.33850 0.00021 0.00000 0.06355 0.06343 -1.27507 D7 0.58774 -0.00027 0.00000 0.02623 0.02607 0.61381 D8 -2.71870 -0.00029 0.00000 0.02016 0.02012 -2.69858 D9 -2.94149 -0.00043 0.00000 -0.00422 -0.00443 -2.94592 D10 0.03526 -0.00045 0.00000 -0.01029 -0.01038 0.02488 D11 0.13678 -0.00087 0.00000 -0.06502 -0.06513 0.07165 D12 -2.03493 -0.00048 0.00000 -0.04880 -0.04883 -2.08375 D13 2.23278 -0.00047 0.00000 -0.06162 -0.06173 2.17105 D14 2.29319 0.00025 0.00000 -0.05016 -0.05031 2.24288 D15 0.12149 0.00064 0.00000 -0.03394 -0.03401 0.08749 D16 -1.89399 0.00065 0.00000 -0.04676 -0.04691 -1.94090 D17 -1.93455 -0.00102 0.00000 -0.07281 -0.07282 -2.00737 D18 2.17693 -0.00063 0.00000 -0.05659 -0.05652 2.12042 D19 0.16145 -0.00061 0.00000 -0.06941 -0.06942 0.09204 D20 0.46881 0.00038 0.00000 0.05531 0.05517 0.52398 D21 -3.08491 0.00063 0.00000 0.07327 0.07331 -3.01160 D22 -1.23583 -0.00022 0.00000 0.04770 0.04771 -1.18813 D23 -1.27125 0.00024 0.00000 0.01401 0.01403 -1.25722 D24 2.64579 -0.00036 0.00000 0.03262 0.03243 2.67822 D25 -0.90792 -0.00010 0.00000 0.05058 0.05056 -0.85736 D26 0.94115 -0.00095 0.00000 0.02501 0.02497 0.96611 D27 0.90573 -0.00050 0.00000 -0.00868 -0.00871 0.89702 D28 -1.64675 0.00042 0.00000 0.05448 0.05438 -1.59238 D29 1.08272 0.00068 0.00000 0.07244 0.07251 1.15522 D30 2.93179 -0.00017 0.00000 0.04687 0.04691 2.97870 D31 2.89637 0.00029 0.00000 0.01318 0.01324 2.90961 D32 -0.59560 0.00049 0.00000 0.00125 0.00135 -0.59425 D33 2.71972 -0.00002 0.00000 -0.00836 -0.00829 2.71143 D34 2.98179 0.00018 0.00000 -0.02103 -0.02086 2.96093 D35 0.01393 -0.00034 0.00000 -0.03064 -0.03050 -0.01657 D36 1.19986 0.00046 0.00000 -0.00713 -0.00671 1.19315 D37 -1.76800 -0.00005 0.00000 -0.01674 -0.01636 -1.78435 D38 1.60764 0.00026 0.00000 0.01158 0.01114 1.61878 D39 -1.36022 -0.00025 0.00000 0.00197 0.00149 -1.35873 D40 -0.96295 -0.00117 0.00000 0.05783 0.05741 -0.90554 D41 0.95071 0.00081 0.00000 0.08381 0.08348 1.03419 D42 -3.08527 0.00039 0.00000 0.06704 0.06704 -3.01823 D43 -1.17161 0.00237 0.00000 0.09303 0.09310 -1.07851 D44 1.08556 -0.00041 0.00000 0.06495 0.06485 1.15041 D45 2.99922 0.00156 0.00000 0.09093 0.09092 3.09014 D46 0.05553 -0.00101 0.00000 -0.04521 -0.04518 0.01036 D47 -2.92151 -0.00098 0.00000 -0.03943 -0.03953 -2.96104 D48 3.02508 -0.00065 0.00000 -0.03645 -0.03634 2.98873 D49 0.04804 -0.00063 0.00000 -0.03067 -0.03069 0.01734 D50 0.86548 0.00036 0.00000 -0.03310 -0.03362 0.83186 D51 1.87064 0.00075 0.00000 0.05185 0.05192 1.92257 D52 -0.04980 0.00050 0.00000 0.03206 0.03204 -0.01777 D53 -2.69590 0.00026 0.00000 0.01510 0.01520 -2.68071 D54 -1.24818 -0.00009 0.00000 0.02381 0.02379 -1.22439 D55 3.11456 -0.00035 0.00000 0.00401 0.00390 3.11846 D56 0.46846 -0.00059 0.00000 -0.01294 -0.01294 0.45552 D57 0.02395 -0.00027 0.00000 -0.01239 -0.01220 0.01175 D58 -3.13592 0.00045 0.00000 0.01047 0.01031 -3.12562 D59 -1.74975 -0.00060 0.00000 -0.07635 -0.07624 -1.82599 D60 1.87870 -0.00019 0.00000 -0.04587 -0.04590 1.83280 D61 0.05381 -0.00050 0.00000 -0.03759 -0.03766 0.01614 D62 -2.60093 -0.00009 0.00000 -0.00711 -0.00732 -2.60825 D63 2.66317 0.00026 0.00000 -0.01698 -0.01697 2.64620 D64 0.00844 0.00067 0.00000 0.01350 0.01337 0.02181 D65 -1.38477 0.00104 0.00000 -0.01478 -0.01492 -1.39968 D66 2.35579 -0.00037 0.00000 -0.04080 -0.04074 2.31504 D67 -0.04153 0.00045 0.00000 0.03217 0.03203 -0.00950 D68 3.10110 0.00047 0.00000 0.03475 0.03471 3.13582 D69 2.64843 -0.00018 0.00000 -0.00027 -0.00048 2.64795 D70 -0.49213 -0.00016 0.00000 0.00232 0.00221 -0.48992 D71 0.00994 -0.00012 0.00000 -0.01150 -0.01160 -0.00166 D72 -3.13247 -0.00013 0.00000 -0.01354 -0.01373 3.13699 Item Value Threshold Converged? Maximum Force 0.005983 0.000450 NO RMS Force 0.001275 0.000300 NO Maximum Displacement 0.239722 0.001800 NO RMS Displacement 0.066954 0.001200 NO Predicted change in Energy=-1.172319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476131 -1.011387 1.960351 2 6 0 0.712288 -0.528357 2.718890 3 6 0 0.723701 0.978299 2.933995 4 6 0 -0.501869 1.656635 2.428547 5 6 0 -1.721665 0.980107 2.414697 6 6 0 -1.710303 -0.394666 2.166906 7 1 0 1.636221 1.425731 2.453496 8 1 0 1.662242 -0.853177 2.210706 9 1 0 0.693792 -1.042646 3.720064 10 1 0 -0.420392 -2.045147 1.582586 11 1 0 -0.475695 2.758940 2.449780 12 1 0 -2.672410 1.531733 2.440317 13 1 0 -2.648816 -0.935495 1.979129 14 1 0 0.808429 1.199103 4.034677 15 6 0 1.158888 1.890585 0.157595 16 6 0 -0.225838 1.363510 0.290852 17 6 0 -0.162766 -0.028126 0.067167 18 6 0 1.266556 -0.362501 -0.181880 19 8 0 2.033127 0.818610 -0.118221 20 1 0 -1.083707 2.005392 0.077906 21 1 0 -0.957281 -0.641015 -0.365993 22 8 0 1.881306 -1.389581 -0.420334 23 8 0 1.671723 2.995916 0.227715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490315 0.000000 3 C 2.519213 1.521977 0.000000 4 C 2.708913 2.516478 1.489173 0.000000 5 C 2.392453 2.879604 2.499897 1.394914 0.000000 6 C 1.395059 2.488273 2.897901 2.395121 1.396971 7 H 3.262632 2.177739 1.124175 2.150667 3.387549 8 H 2.158783 1.125243 2.181356 3.321142 3.854006 9 H 2.113359 1.125693 2.168644 3.222380 3.410270 10 H 1.102031 2.207896 3.503781 3.798089 3.396745 11 H 3.801961 3.505716 2.200840 1.102821 2.172077 12 H 3.394329 3.972122 3.476143 2.174164 1.099484 13 H 2.174092 3.465549 3.993526 3.395659 2.172293 14 H 3.292292 2.173627 1.125804 2.122703 3.012253 15 C 3.787434 3.551192 2.954666 2.823131 3.771083 16 C 2.913762 3.217858 2.834822 2.175283 2.625874 17 C 2.156188 2.836826 3.165031 2.920535 2.992924 18 C 2.836752 2.957903 3.435275 3.744137 4.180223 19 O 3.737075 3.407071 3.325075 3.689785 4.532132 20 H 3.607451 4.076798 3.532547 2.446565 2.630360 21 H 2.404279 3.509509 4.042004 3.646375 3.308255 22 O 3.371676 3.458762 4.265962 4.803652 5.160835 23 O 4.865571 4.421196 3.506206 3.370732 4.512367 6 7 8 9 10 6 C 0.000000 7 H 3.820367 0.000000 8 H 3.403852 2.291953 0.000000 9 H 2.934595 2.930060 1.803317 0.000000 10 H 2.174716 4.127365 2.480462 2.610598 0.000000 11 H 3.398456 2.497529 4.204203 4.175330 4.882043 12 H 2.170579 4.309955 4.952749 4.426792 4.312929 13 H 1.099347 4.915482 4.318058 3.770327 2.520803 14 H 3.517481 1.799093 2.875364 2.266619 4.248283 15 C 4.182339 2.390626 3.463648 4.638032 4.473781 16 C 2.968905 2.854499 3.487748 4.288916 3.650394 17 C 2.634033 3.323345 2.933619 3.886720 2.535989 18 C 3.792034 3.206187 2.474227 4.001977 2.964867 19 O 4.550507 2.672051 2.890731 4.471076 4.136860 20 H 3.242965 3.657519 4.501165 5.071031 4.371604 21 H 2.653923 4.352839 3.680529 4.425292 2.461056 22 O 4.536884 4.030502 2.694084 4.321278 3.120780 23 O 5.166682 2.724122 4.329880 5.427968 5.623606 11 12 13 14 15 11 H 0.000000 12 H 2.516284 0.000000 13 H 4.311939 2.510072 0.000000 14 H 2.567872 3.843028 4.553496 0.000000 15 C 2.946186 4.474197 5.079698 3.953825 0.000000 16 C 2.582755 3.261014 3.742529 3.887540 1.487627 17 C 3.680015 3.789896 3.264868 4.265026 2.331609 18 C 4.438972 5.097007 4.508705 4.519717 2.281060 19 O 4.080895 5.403401 5.421840 4.346404 1.410496 20 H 2.561894 2.886055 3.835757 4.459408 2.246946 21 H 4.440743 3.941810 2.906476 5.086223 3.340856 22 O 5.568055 6.119945 5.146418 5.263029 3.408135 23 O 3.099215 5.090278 6.098402 4.297299 1.220521 16 17 18 19 20 16 C 0.000000 17 C 1.410909 0.000000 18 C 2.330199 1.488889 0.000000 19 O 2.359488 2.360779 1.409506 0.000000 20 H 1.092382 2.232363 3.346362 3.340894 0.000000 21 H 2.232616 1.092939 2.248759 3.336831 2.686354 22 O 3.539118 2.503886 1.220521 2.233927 4.534908 23 O 2.503892 3.540615 3.407476 2.234043 2.931890 21 22 23 21 H 0.000000 22 O 2.936134 0.000000 23 O 4.526745 4.438072 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 1.416099 1.329036 0.066686 2 6 0 1.030452 0.810986 1.409794 3 6 0 0.925546 -0.706259 1.467887 4 6 0 1.323123 -1.375088 0.198148 5 6 0 2.279265 -0.790041 -0.632091 6 6 0 2.323966 0.604270 -0.705765 7 1 0 -0.120848 -1.006207 1.748710 8 1 0 0.064795 1.278214 1.749464 9 1 0 1.822359 1.152825 2.133129 10 1 0 1.283749 2.411891 -0.089454 11 1 0 1.139380 -2.461746 0.157835 12 1 0 2.873474 -1.401947 -1.325886 13 1 0 2.940005 1.103250 -1.467395 14 1 0 1.594026 -1.097139 2.285066 15 6 0 -1.455698 -1.122238 -0.231140 16 6 0 -0.306241 -0.719499 -1.085296 17 6 0 -0.278307 0.691007 -1.104234 18 6 0 -1.398626 1.158082 -0.241960 19 8 0 -2.084894 0.037389 0.267736 20 1 0 0.042519 -1.375048 -1.886495 21 1 0 0.078234 1.310702 -1.930897 22 8 0 -1.827298 2.249753 0.095926 23 8 0 -1.947203 -2.186682 0.108056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201502 0.8791039 0.6745187 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 470.4219008827 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999301 -0.028069 0.000044 -0.024676 Ang= -4.28 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) = -0.502242859588E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001737670 0.000154610 -0.001196391 2 6 0.000838842 -0.000379056 -0.000157465 3 6 0.000299824 -0.000629158 -0.000961644 4 6 -0.000358774 0.000958101 -0.000916303 5 6 -0.000483734 -0.001949937 0.000499703 6 6 -0.001088357 0.001888985 -0.000021324 7 1 0.000415853 0.000193261 0.000421444 8 1 -0.001143919 0.000456906 -0.000122037 9 1 0.000495675 -0.000335194 0.000355559 10 1 -0.000174328 -0.000363992 0.000628423 11 1 -0.000245459 -0.000167829 -0.001055375 12 1 0.000132286 0.000200001 -0.000178825 13 1 -0.000025003 0.000037395 0.000196070 14 1 -0.000405091 -0.000363016 -0.000052807 15 6 0.000194317 -0.000679023 -0.000513750 16 6 0.000350527 0.001647421 0.001150157 17 6 -0.000163077 -0.001194913 0.001204294 18 6 -0.000158128 0.000424614 -0.000040122 19 8 -0.000095348 -0.000017864 0.000530759 20 1 -0.000072908 0.000243978 0.000507996 21 1 0.000121919 -0.000033248 -0.000423456 22 8 -0.000032187 0.000035750 -0.000000713 23 8 -0.000140599 -0.000127793 0.000145808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949937 RMS 0.000672215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936005 RMS 0.000365462 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 27 28 29 30 31 32 33 34 35 36 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 --- -0.03189 0.00091 0.00589 0.00943 0.01143 Eigenvalues --- 0.01311 0.01597 0.01740 0.01970 0.02078 Eigenvalues --- 0.02307 0.02659 0.03197 0.03483 0.03739 Eigenvalues --- 0.04373 0.05315 0.05709 0.06242 0.06482 Eigenvalues --- 0.06865 0.07625 0.08508 0.08850 0.09424 Eigenvalues --- 0.10581 0.10956 0.11211 0.11717 0.12028 Eigenvalues --- 0.12961 0.15091 0.16328 0.18169 0.19132 Eigenvalues --- 0.20615 0.23607 0.26266 0.26985 0.30461 Eigenvalues --- 0.30816 0.32252 0.33191 0.34431 0.35126 Eigenvalues --- 0.35335 0.36227 0.36911 0.37607 0.38289 Eigenvalues --- 0.38967 0.41896 0.46710 0.48211 0.50496 Eigenvalues --- 0.55919 0.65456 0.72163 0.77406 0.88364 Eigenvalues --- 1.18814 1.20245 1.63371 Eigenvectors required to have negative eigenvalues: R12 D63 D7 D53 D62 1 -0.31670 -0.28408 0.21339 0.21118 0.20968 D69 D70 D20 D56 D33 1 -0.20645 -0.19128 0.18618 0.18153 -0.18025 RFO step: Lambda0=1.612840795D-05 Lambda=-6.12348291D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06604629 RMS(Int)= 0.00199595 Iteration 2 RMS(Cart)= 0.00280371 RMS(Int)= 0.00033233 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00033232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81629 -0.00028 0.00000 -0.00478 -0.00498 2.81131 R2 2.63628 0.00149 0.00000 0.00147 0.00155 2.63783 R3 2.08254 0.00012 0.00000 0.00134 0.00134 2.08388 R4 2.87612 -0.00017 0.00000 -0.00053 -0.00077 2.87535 R5 2.12640 -0.00104 0.00000 -0.01483 -0.01483 2.11157 R6 2.12725 0.00046 0.00000 0.00638 0.00638 2.13363 R7 2.81413 0.00069 0.00000 0.00402 0.00402 2.81815 R8 2.12438 0.00023 0.00000 0.00275 0.00275 2.12714 R9 2.12746 -0.00015 0.00000 0.00263 0.00263 2.13009 R10 2.63601 0.00038 0.00000 -0.00104 -0.00089 2.63511 R11 2.08403 0.00007 0.00000 -0.00233 -0.00224 2.08179 R12 4.11069 -0.00194 0.00000 -0.01014 -0.01009 4.10060 R13 4.62334 -0.00042 0.00000 -0.07159 -0.07160 4.55174 R14 2.63989 -0.00122 0.00000 -0.00508 -0.00484 2.63505 R15 2.07772 -0.00002 0.00000 0.00039 0.00039 2.07811 R16 2.07746 -0.00003 0.00000 0.00009 0.00009 2.07756 R17 4.84128 -0.00041 0.00000 -0.16640 -0.16661 4.67467 R18 2.81121 -0.00030 0.00000 0.00314 0.00318 2.81438 R19 2.66545 -0.00028 0.00000 -0.00420 -0.00427 2.66118 R20 2.30645 -0.00017 0.00000 -0.00004 -0.00004 2.30641 R21 2.66623 0.00079 0.00000 0.00012 0.00021 2.66645 R22 2.06430 0.00050 0.00000 0.00124 0.00150 2.06581 R23 2.81359 -0.00023 0.00000 -0.00486 -0.00484 2.80875 R24 2.06536 0.00010 0.00000 -0.00156 -0.00156 2.06380 R25 2.66358 -0.00013 0.00000 0.00083 0.00075 2.66433 R26 2.30645 -0.00005 0.00000 0.00018 0.00018 2.30663 A1 2.07924 0.00011 0.00000 0.02230 0.02116 2.10040 A2 2.02436 -0.00017 0.00000 -0.00417 -0.00370 2.02067 A3 2.10620 -0.00003 0.00000 -0.00636 -0.00622 2.09998 A4 1.98097 -0.00032 0.00000 -0.00269 -0.00448 1.97649 A5 1.92813 -0.00016 0.00000 -0.00847 -0.00786 1.92027 A6 1.86659 0.00027 0.00000 0.00586 0.00639 1.87298 A7 1.92118 0.00022 0.00000 0.00539 0.00573 1.92691 A8 1.90359 0.00003 0.00000 -0.00023 0.00041 1.90400 A9 1.85840 -0.00002 0.00000 0.00042 0.00019 1.85859 A10 1.97881 0.00023 0.00000 0.01171 0.01004 1.98884 A11 1.91737 -0.00013 0.00000 0.01117 0.01146 1.92883 A12 1.91017 -0.00012 0.00000 -0.01191 -0.01132 1.89885 A13 1.91949 0.00003 0.00000 0.00512 0.00540 1.92488 A14 1.88015 -0.00005 0.00000 -0.01041 -0.00992 1.87023 A15 1.85327 0.00002 0.00000 -0.00758 -0.00778 1.84549 A16 2.09684 -0.00002 0.00000 -0.01802 -0.01855 2.07829 A17 2.01444 0.00017 0.00000 0.01275 0.01291 2.02734 A18 1.73933 -0.00085 0.00000 0.00289 0.00339 1.74272 A19 2.19785 -0.00070 0.00000 0.00725 0.00677 2.20462 A20 2.10101 0.00001 0.00000 0.00448 0.00487 2.10587 A21 1.60666 0.00028 0.00000 0.02289 0.02276 1.62941 A22 1.42188 0.00030 0.00000 0.04599 0.04654 1.46842 A23 1.72197 0.00014 0.00000 -0.02521 -0.02526 1.69671 A24 2.06228 -0.00007 0.00000 0.00089 0.00055 2.06284 A25 2.10901 -0.00017 0.00000 -0.00999 -0.00989 2.09911 A26 2.10007 0.00020 0.00000 0.00598 0.00605 2.10612 A27 2.05840 0.00012 0.00000 0.00636 0.00599 2.06439 A28 2.10886 0.00000 0.00000 -0.00282 -0.00268 2.10618 A29 2.10307 -0.00013 0.00000 -0.00243 -0.00217 2.10089 A30 1.90200 0.00010 0.00000 0.00672 0.00675 1.90875 A31 2.35581 -0.00017 0.00000 -0.00925 -0.00931 2.34649 A32 2.02537 0.00007 0.00000 0.00260 0.00253 2.02790 A33 1.72987 -0.00019 0.00000 0.02649 0.02628 1.75614 A34 1.86961 -0.00068 0.00000 0.00971 0.00981 1.87942 A35 1.86884 -0.00003 0.00000 -0.00782 -0.00788 1.86096 A36 2.10058 0.00006 0.00000 0.00683 0.00720 2.10778 A37 2.19416 0.00009 0.00000 0.00310 0.00278 2.19694 A38 1.86601 -0.00031 0.00000 0.00452 0.00438 1.87040 A39 2.19376 0.00016 0.00000 0.01325 0.01285 2.20661 A40 2.10092 0.00006 0.00000 0.00403 0.00354 2.10446 A41 1.90324 0.00020 0.00000 0.00127 0.00130 1.90454 A42 2.35349 -0.00011 0.00000 -0.00057 -0.00059 2.35290 A43 2.02645 -0.00009 0.00000 -0.00068 -0.00070 2.02574 A44 1.88451 0.00004 0.00000 -0.00444 -0.00451 1.88000 A45 1.37553 -0.00060 0.00000 0.04823 0.04835 1.42388 D1 -0.63259 0.00007 0.00000 0.10085 0.10062 -0.53197 D2 -2.80006 0.00015 0.00000 0.10233 0.10246 -2.69760 D3 1.46750 0.00010 0.00000 0.10293 0.10275 1.57025 D4 2.90802 0.00033 0.00000 0.07212 0.07174 2.97976 D5 0.74055 0.00040 0.00000 0.07360 0.07358 0.81413 D6 -1.27507 0.00036 0.00000 0.07420 0.07386 -1.20121 D7 0.61381 0.00019 0.00000 -0.04324 -0.04395 0.56985 D8 -2.69858 0.00014 0.00000 -0.03611 -0.03648 -2.73506 D9 -2.94592 -0.00011 0.00000 -0.01219 -0.01277 -2.95869 D10 0.02488 -0.00016 0.00000 -0.00506 -0.00530 0.01959 D11 0.07165 0.00002 0.00000 -0.11070 -0.11063 -0.03898 D12 -2.08375 -0.00009 0.00000 -0.13427 -0.13412 -2.21788 D13 2.17105 0.00002 0.00000 -0.12465 -0.12467 2.04638 D14 2.24288 -0.00026 0.00000 -0.11967 -0.11986 2.12303 D15 0.08749 -0.00037 0.00000 -0.14324 -0.14335 -0.05587 D16 -1.94090 -0.00026 0.00000 -0.13361 -0.13390 -2.07480 D17 -2.00737 -0.00015 0.00000 -0.11624 -0.11611 -2.12348 D18 2.12042 -0.00025 0.00000 -0.13980 -0.13961 1.98081 D19 0.09204 -0.00014 0.00000 -0.13018 -0.13016 -0.03813 D20 0.52398 -0.00005 0.00000 0.07576 0.07580 0.59978 D21 -3.01160 0.00039 0.00000 0.07504 0.07515 -2.93645 D22 -1.18813 0.00015 0.00000 0.05148 0.05177 -1.13636 D23 -1.25722 0.00006 0.00000 0.01951 0.01947 -1.23775 D24 2.67822 -0.00002 0.00000 0.10268 0.10256 2.78078 D25 -0.85736 0.00041 0.00000 0.10196 0.10191 -0.75545 D26 0.96611 0.00017 0.00000 0.07840 0.07853 1.04464 D27 0.89702 0.00008 0.00000 0.04643 0.04623 0.94325 D28 -1.59238 -0.00001 0.00000 0.09062 0.09068 -1.50170 D29 1.15522 0.00043 0.00000 0.08990 0.09003 1.24526 D30 2.97870 0.00019 0.00000 0.06634 0.06665 3.04534 D31 2.90961 0.00009 0.00000 0.03437 0.03435 2.94395 D32 -0.59425 0.00025 0.00000 -0.01915 -0.01868 -0.61293 D33 2.71143 0.00043 0.00000 0.00174 0.00189 2.71332 D34 2.96093 -0.00024 0.00000 -0.01990 -0.01948 2.94145 D35 -0.01657 -0.00006 0.00000 0.00100 0.00109 -0.01548 D36 1.19315 -0.00058 0.00000 -0.00495 -0.00452 1.18863 D37 -1.78435 -0.00040 0.00000 0.01594 0.01605 -1.76830 D38 1.61878 -0.00040 0.00000 0.01316 0.01304 1.63181 D39 -1.35873 -0.00022 0.00000 0.03405 0.03361 -1.32512 D40 -0.90554 0.00035 0.00000 0.05878 0.05828 -0.84725 D41 1.03419 0.00003 0.00000 0.06350 0.06332 1.09751 D42 -3.01823 0.00042 0.00000 0.07178 0.07161 -2.94662 D43 -1.07851 0.00011 0.00000 0.07651 0.07665 -1.00186 D44 1.15041 0.00034 0.00000 0.06602 0.06582 1.21623 D45 3.09014 0.00003 0.00000 0.07075 0.07086 -3.12219 D46 0.01036 -0.00012 0.00000 0.00909 0.00907 0.01942 D47 -2.96104 -0.00007 0.00000 0.00203 0.00167 -2.95936 D48 2.98873 -0.00033 0.00000 -0.01325 -0.01314 2.97559 D49 0.01734 -0.00029 0.00000 -0.02031 -0.02054 -0.00320 D50 0.83186 -0.00045 0.00000 -0.03306 -0.03327 0.79859 D51 1.92257 -0.00074 0.00000 0.02777 0.02774 1.95031 D52 -0.01777 0.00009 0.00000 0.00913 0.00910 -0.00867 D53 -2.68071 -0.00014 0.00000 0.00480 0.00491 -2.67580 D54 -1.22439 -0.00045 0.00000 0.04369 0.04362 -1.18077 D55 3.11846 0.00038 0.00000 0.02504 0.02497 -3.13975 D56 0.45552 0.00015 0.00000 0.02072 0.02079 0.47631 D57 0.01175 0.00005 0.00000 0.00275 0.00276 0.01451 D58 -3.12562 -0.00018 0.00000 -0.00974 -0.00983 -3.13545 D59 -1.82599 0.00033 0.00000 -0.04705 -0.04684 -1.87283 D60 1.83280 0.00051 0.00000 -0.08995 -0.08992 1.74288 D61 0.01614 -0.00018 0.00000 -0.01657 -0.01656 -0.00042 D62 -2.60825 0.00000 0.00000 -0.05947 -0.05964 -2.66790 D63 2.64620 0.00006 0.00000 -0.01090 -0.01079 2.63542 D64 0.02181 0.00024 0.00000 -0.05380 -0.05387 -0.03206 D65 -1.39968 -0.00010 0.00000 -0.01740 -0.01760 -1.41728 D66 2.31504 -0.00034 0.00000 -0.01979 -0.01999 2.29505 D67 -0.00950 0.00021 0.00000 0.01877 0.01886 0.00936 D68 3.13582 0.00006 0.00000 0.01459 0.01463 -3.13274 D69 2.64795 0.00008 0.00000 0.06219 0.06220 2.71015 D70 -0.48992 -0.00007 0.00000 0.05801 0.05797 -0.43194 D71 -0.00166 -0.00015 0.00000 -0.01306 -0.01308 -0.01474 D72 3.13699 -0.00003 0.00000 -0.00976 -0.00974 3.12725 Item Value Threshold Converged? Maximum Force 0.001936 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.247113 0.001800 NO RMS Displacement 0.065903 0.001200 NO Predicted change in Energy=-4.117060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448131 -1.010629 1.986312 2 6 0 0.751263 -0.489130 2.695313 3 6 0 0.687321 1.007388 2.962732 4 6 0 -0.534105 1.667948 2.418890 5 6 0 -1.737488 0.963524 2.407670 6 6 0 -1.694403 -0.410393 2.173413 7 1 0 1.612588 1.517383 2.574358 8 1 0 1.675636 -0.743127 2.121210 9 1 0 0.824559 -1.037358 3.679626 10 1 0 -0.379638 -2.052067 1.630287 11 1 0 -0.527954 2.769541 2.411336 12 1 0 -2.695682 1.503130 2.405813 13 1 0 -2.621031 -0.971770 1.986632 14 1 0 0.689222 1.177622 4.076996 15 6 0 1.213236 1.840020 0.175007 16 6 0 -0.197847 1.378991 0.294722 17 6 0 -0.191123 -0.010087 0.046923 18 6 0 1.217136 -0.400487 -0.224299 19 8 0 2.039693 0.740434 -0.126672 20 1 0 -1.028022 2.061447 0.094468 21 1 0 -1.018191 -0.601851 -0.351181 22 8 0 1.782027 -1.447045 -0.499103 23 8 0 1.772333 2.918977 0.288492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487679 0.000000 3 C 2.512974 1.521567 0.000000 4 C 2.714643 2.526176 1.491303 0.000000 5 C 2.395259 2.896002 2.487914 1.394442 0.000000 6 C 1.395881 2.501971 2.881967 2.392916 1.394411 7 H 3.314092 2.186917 1.125633 2.157575 3.399641 8 H 2.144794 1.117397 2.179272 3.284029 3.826766 9 H 2.118434 1.129069 2.171118 3.279344 3.490771 10 H 1.102741 2.203631 3.503437 3.805819 3.397333 11 H 3.804826 3.512261 2.210456 1.101637 2.173634 12 H 3.398007 3.991784 3.464192 2.167891 1.099687 13 H 2.173248 3.479589 3.976811 3.392671 2.168706 14 H 3.233106 2.165862 1.127195 2.118080 2.953204 15 C 3.763930 3.462702 2.956564 2.849179 3.802605 16 C 2.938435 3.186459 2.835469 2.169943 2.647198 17 C 2.197355 2.851586 3.210741 2.925690 2.985346 18 C 2.834112 2.957876 3.524199 3.785725 4.185403 19 O 3.704078 3.336987 3.382985 3.736925 4.554093 20 H 3.654175 4.054095 3.504337 2.408679 2.657006 21 H 2.440480 3.524883 4.059610 3.613810 3.252545 22 O 3.367693 3.490612 4.382571 4.856165 5.162090 23 O 4.822329 4.295413 3.461645 3.379842 4.542418 6 7 8 9 10 6 C 0.000000 7 H 3.848800 0.000000 8 H 3.386827 2.306344 0.000000 9 H 3.001154 2.892976 1.799879 0.000000 10 H 2.172253 4.195379 2.485655 2.584475 0.000000 11 H 3.395466 2.485236 4.156780 4.234422 4.886710 12 H 2.172128 4.311589 4.922915 4.524243 4.313342 13 H 1.099396 4.946194 4.304851 3.839612 2.513537 14 H 3.439053 1.796096 2.913312 2.254408 4.190434 15 C 4.184776 2.453663 3.267134 4.551124 4.450104 16 C 2.995171 2.914372 3.368884 4.282712 3.686317 17 C 2.634778 3.460414 2.885274 3.909402 2.590803 18 C 3.771761 3.415712 2.414340 3.974966 2.952439 19 O 4.534122 2.842821 2.717805 4.373214 4.091226 20 H 3.297888 3.663151 4.391250 5.088025 4.438483 21 H 2.620591 4.468885 3.659150 4.453403 2.537143 22 O 4.505836 4.273489 2.715301 4.306549 3.094051 23 O 5.162934 2.686107 4.096244 5.296287 5.580562 11 12 13 14 15 11 H 0.000000 12 H 2.510552 0.000000 13 H 4.307987 2.511258 0.000000 14 H 2.605791 3.788982 4.466239 0.000000 15 C 2.982771 4.513273 5.088198 3.992353 0.000000 16 C 2.553949 3.272811 3.776302 3.890120 1.489307 17 C 3.664728 3.758590 3.254499 4.292686 2.326269 18 C 4.476716 5.084426 4.466107 4.611969 2.275814 19 O 4.141445 5.423925 5.396300 4.436860 1.408237 20 H 2.473730 2.904328 3.913869 4.426127 2.253609 21 H 4.386128 3.853042 2.858550 5.068583 3.349459 22 O 5.620166 6.098521 5.078553 5.387373 3.403343 23 O 3.133707 5.143037 6.109276 4.307924 1.220499 16 17 18 19 20 16 C 0.000000 17 C 1.411023 0.000000 18 C 2.331973 1.486327 0.000000 19 O 2.364723 2.360076 1.409905 0.000000 20 H 1.093178 2.234706 3.347157 3.347365 0.000000 21 H 2.239171 1.092114 2.247962 3.347057 2.700343 22 O 3.540698 2.501263 1.220616 2.233867 4.534117 23 O 2.500642 3.534534 3.404415 2.233807 2.935130 21 22 23 21 H 0.000000 22 O 2.928730 0.000000 23 O 4.537889 4.436502 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 1.350376 1.367402 0.181409 2 6 0 0.945100 0.726122 1.461135 3 6 0 1.003711 -0.793651 1.416199 4 6 0 1.402936 -1.345172 0.089388 5 6 0 2.322273 -0.641740 -0.688090 6 6 0 2.287335 0.751717 -0.650169 7 1 0 0.021750 -1.236119 1.743342 8 1 0 -0.077782 1.068055 1.753317 9 1 0 1.648570 1.099310 2.261546 10 1 0 1.173411 2.453652 0.112245 11 1 0 1.265167 -2.429596 -0.047167 12 1 0 2.931249 -1.167422 -1.437836 13 1 0 2.872358 1.342220 -1.369701 14 1 0 1.765007 -1.150110 2.167155 15 6 0 -1.420089 -1.145399 -0.239922 16 6 0 -0.291230 -0.702754 -1.104663 17 6 0 -0.308373 0.708157 -1.100120 18 6 0 -1.442593 1.130303 -0.237274 19 8 0 -2.084534 -0.015638 0.275136 20 1 0 0.071892 -1.336403 -1.918093 21 1 0 0.061861 1.363787 -1.891188 22 8 0 -1.910608 2.204837 0.103670 23 8 0 -1.858628 -2.231360 0.103572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187950 0.8777673 0.6741124 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 470.2505085015 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 -0.020669 -0.000183 -0.018915 Ang= -3.21 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) = -0.502137227709E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 -0.005789049 -0.000045309 0.000388823 2 6 -0.004134365 0.001206579 0.002433509 3 6 0.001656417 0.002803031 0.001053369 4 6 0.000367063 -0.003032364 0.003288841 5 6 0.000972565 0.006322552 -0.001760345 6 6 0.004704897 -0.006068947 0.000217802 7 1 -0.001006298 -0.001206151 -0.000850184 8 1 0.003742929 -0.000574225 -0.001600413 9 1 0.000087917 0.000779092 -0.001389712 10 1 -0.000035664 0.000580084 -0.000514598 11 1 0.000210011 0.000016128 0.000271725 12 1 -0.000462402 -0.000606707 0.000141718 13 1 -0.000036880 -0.000201851 0.000055653 14 1 -0.000395879 0.000196276 -0.000170036 15 6 -0.000529906 0.002005708 0.002385385 16 6 0.000116884 -0.005302853 -0.003785846 17 6 -0.000343683 0.003677862 0.000263100 18 6 0.000435639 -0.001037085 0.000108485 19 8 -0.000807638 -0.000093139 -0.000219671 20 1 0.000666554 -0.000012254 0.000134425 21 1 0.000034704 0.000210497 0.000259606 22 8 0.000062507 -0.000022966 -0.000137670 23 8 0.000483675 0.000406042 -0.000573967 ------------------------------------------------------------------- Cartesian Forces: Max 0.006322552 RMS 0.002038561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005143493 RMS 0.000853968 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 26 27 28 30 31 32 33 34 35 36 37 38 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 --- -0.03028 0.00184 0.00596 0.00855 0.01040 Eigenvalues --- 0.01351 0.01685 0.01731 0.01940 0.02086 Eigenvalues --- 0.02383 0.02663 0.03243 0.03412 0.03751 Eigenvalues --- 0.04418 0.05298 0.05671 0.06248 0.06553 Eigenvalues --- 0.06891 0.07718 0.08571 0.08870 0.09452 Eigenvalues --- 0.10705 0.10973 0.11232 0.11727 0.11987 Eigenvalues --- 0.12961 0.15134 0.16395 0.18168 0.19259 Eigenvalues --- 0.20539 0.23608 0.26427 0.27049 0.30526 Eigenvalues --- 0.30811 0.32242 0.33256 0.34449 0.35147 Eigenvalues --- 0.35346 0.36207 0.36922 0.37637 0.38285 Eigenvalues --- 0.38923 0.41901 0.46789 0.48301 0.50507 Eigenvalues --- 0.55812 0.65365 0.72215 0.77393 0.88360 Eigenvalues --- 1.18813 1.20255 1.63243 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D69 D53 1 -0.31632 -0.27824 0.22070 -0.20957 0.20601 D7 D70 D33 D56 D1 1 0.20529 -0.20489 -0.18853 0.18539 -0.17658 RFO step: Lambda0=7.858346457D-05 Lambda=-4.52447089D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01589145 RMS(Int)= 0.00015012 Iteration 2 RMS(Cart)= 0.00021092 RMS(Int)= 0.00004266 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81131 0.00136 0.00000 0.00376 0.00371 2.81501 R2 2.63783 -0.00514 0.00000 -0.00380 -0.00382 2.63401 R3 2.08388 -0.00038 0.00000 -0.00107 -0.00107 2.08281 R4 2.87535 0.00012 0.00000 0.00089 0.00090 2.87624 R5 2.11157 0.00405 0.00000 0.01406 0.01406 2.12564 R6 2.13363 -0.00158 0.00000 -0.00567 -0.00567 2.12796 R7 2.81815 -0.00184 0.00000 -0.00216 -0.00210 2.81605 R8 2.12714 -0.00108 0.00000 -0.00344 -0.00344 2.12370 R9 2.13009 -0.00014 0.00000 -0.00282 -0.00282 2.12727 R10 2.63511 -0.00106 0.00000 0.00072 0.00073 2.63585 R11 2.08179 -0.00026 0.00000 0.00123 0.00122 2.08301 R12 4.10060 0.00084 0.00000 -0.00678 -0.00676 4.09384 R13 4.55174 0.00048 0.00000 0.01971 0.01969 4.57144 R14 2.63505 0.00415 0.00000 0.00520 0.00520 2.64025 R15 2.07811 0.00010 0.00000 -0.00061 -0.00061 2.07750 R16 2.07756 0.00012 0.00000 0.00033 0.00033 2.07788 R17 4.67467 0.00036 0.00000 0.04738 0.04737 4.72204 R18 2.81438 0.00007 0.00000 -0.00095 -0.00094 2.81344 R19 2.66118 0.00020 0.00000 0.00287 0.00286 2.66404 R20 2.30641 0.00053 0.00000 0.00002 0.00002 2.30643 R21 2.66645 -0.00325 0.00000 -0.00160 -0.00158 2.66486 R22 2.06581 -0.00066 0.00000 -0.00053 -0.00050 2.06530 R23 2.80875 0.00025 0.00000 0.00245 0.00245 2.81121 R24 2.06380 -0.00023 0.00000 0.00070 0.00070 2.06450 R25 2.66433 0.00005 0.00000 -0.00032 -0.00033 2.66400 R26 2.30663 0.00008 0.00000 -0.00014 -0.00014 2.30649 A1 2.10040 -0.00054 0.00000 -0.01046 -0.01058 2.08982 A2 2.02067 0.00049 0.00000 0.00172 0.00179 2.02245 A3 2.09998 0.00014 0.00000 0.00459 0.00458 2.10456 A4 1.97649 0.00129 0.00000 0.00608 0.00593 1.98242 A5 1.92027 0.00024 0.00000 0.00446 0.00452 1.92479 A6 1.87298 -0.00052 0.00000 -0.00068 -0.00065 1.87234 A7 1.92691 -0.00089 0.00000 -0.00446 -0.00448 1.92243 A8 1.90400 -0.00026 0.00000 -0.00140 -0.00134 1.90266 A9 1.85859 0.00007 0.00000 -0.00460 -0.00463 1.85396 A10 1.98884 -0.00098 0.00000 -0.00943 -0.00949 1.97936 A11 1.92883 0.00009 0.00000 -0.00732 -0.00738 1.92145 A12 1.89885 0.00037 0.00000 0.00803 0.00806 1.90691 A13 1.92488 0.00020 0.00000 -0.00095 -0.00106 1.92383 A14 1.87023 0.00019 0.00000 0.00263 0.00267 1.87290 A15 1.84549 0.00022 0.00000 0.00901 0.00902 1.85451 A16 2.07829 0.00050 0.00000 0.00881 0.00880 2.08709 A17 2.02734 -0.00010 0.00000 -0.00779 -0.00781 2.01954 A18 1.74272 -0.00020 0.00000 0.00168 0.00174 1.74446 A19 2.20462 -0.00044 0.00000 0.00044 0.00044 2.20506 A20 2.10587 -0.00031 0.00000 -0.00244 -0.00241 2.10346 A21 1.62941 0.00008 0.00000 -0.00659 -0.00661 1.62281 A22 1.46842 0.00006 0.00000 -0.01240 -0.01236 1.45606 A23 1.69671 -0.00010 0.00000 0.00880 0.00881 1.70552 A24 2.06284 -0.00009 0.00000 -0.00291 -0.00298 2.05986 A25 2.09911 0.00093 0.00000 0.01174 0.01173 2.11084 A26 2.10612 -0.00077 0.00000 -0.00576 -0.00583 2.10029 A27 2.06439 -0.00011 0.00000 -0.00211 -0.00219 2.06220 A28 2.10618 -0.00017 0.00000 0.00142 0.00143 2.10761 A29 2.10089 0.00021 0.00000 -0.00065 -0.00061 2.10028 A30 1.90875 -0.00106 0.00000 -0.00529 -0.00530 1.90345 A31 2.34649 0.00095 0.00000 0.00721 0.00718 2.35368 A32 2.02790 0.00011 0.00000 -0.00182 -0.00184 2.02606 A33 1.75614 -0.00084 0.00000 -0.00971 -0.00971 1.74643 A34 1.87942 0.00019 0.00000 -0.00151 -0.00151 1.87790 A35 1.86096 0.00098 0.00000 0.00513 0.00514 1.86611 A36 2.10778 -0.00059 0.00000 -0.00745 -0.00742 2.10036 A37 2.19694 -0.00015 0.00000 -0.00054 -0.00059 2.19635 A38 1.87040 0.00048 0.00000 -0.00180 -0.00183 1.86857 A39 2.20661 -0.00041 0.00000 -0.00729 -0.00734 2.19927 A40 2.10446 -0.00002 0.00000 0.00107 0.00097 2.10543 A41 1.90454 -0.00078 0.00000 -0.00163 -0.00162 1.90292 A42 2.35290 0.00045 0.00000 0.00094 0.00093 2.35383 A43 2.02574 0.00033 0.00000 0.00068 0.00068 2.02642 A44 1.88000 0.00038 0.00000 0.00368 0.00367 1.88367 A45 1.42388 0.00015 0.00000 -0.01657 -0.01654 1.40734 D1 -0.53197 0.00004 0.00000 -0.03206 -0.03209 -0.56406 D2 -2.69760 0.00007 0.00000 -0.03406 -0.03406 -2.73166 D3 1.57025 0.00016 0.00000 -0.03055 -0.03056 1.53969 D4 2.97976 -0.00027 0.00000 -0.02137 -0.02144 2.95832 D5 0.81413 -0.00024 0.00000 -0.02337 -0.02341 0.79072 D6 -1.20121 -0.00015 0.00000 -0.01985 -0.01991 -1.22112 D7 0.56985 0.00008 0.00000 0.02807 0.02795 0.59780 D8 -2.73506 -0.00039 0.00000 0.01875 0.01865 -2.71641 D9 -2.95869 0.00047 0.00000 0.01609 0.01599 -2.94270 D10 0.01959 0.00000 0.00000 0.00676 0.00669 0.02627 D11 -0.03898 -0.00039 0.00000 0.02380 0.02383 -0.01515 D12 -2.21788 0.00002 0.00000 0.03815 0.03813 -2.17974 D13 2.04638 -0.00052 0.00000 0.02673 0.02674 2.07312 D14 2.12303 0.00020 0.00000 0.03071 0.03070 2.15373 D15 -0.05587 0.00061 0.00000 0.04506 0.04500 -0.01087 D16 -2.07480 0.00007 0.00000 0.03364 0.03361 -2.04119 D17 -2.12348 -0.00038 0.00000 0.02174 0.02177 -2.10171 D18 1.98081 0.00003 0.00000 0.03609 0.03607 2.01688 D19 -0.03813 -0.00051 0.00000 0.02467 0.02468 -0.01345 D20 0.59978 -0.00006 0.00000 -0.01103 -0.01102 0.58876 D21 -2.93645 0.00008 0.00000 -0.01543 -0.01542 -2.95187 D22 -1.13636 -0.00018 0.00000 -0.00666 -0.00665 -1.14301 D23 -1.23775 -0.00026 0.00000 -0.00127 -0.00128 -1.23903 D24 2.78078 -0.00053 0.00000 -0.02873 -0.02872 2.75206 D25 -0.75545 -0.00039 0.00000 -0.03312 -0.03312 -0.78857 D26 1.04464 -0.00064 0.00000 -0.02435 -0.02435 1.02029 D27 0.94325 -0.00072 0.00000 -0.01896 -0.01897 0.92428 D28 -1.50170 -0.00006 0.00000 -0.01712 -0.01712 -1.51882 D29 1.24526 0.00008 0.00000 -0.02152 -0.02152 1.22374 D30 3.04534 -0.00017 0.00000 -0.01275 -0.01274 3.03260 D31 2.94395 -0.00025 0.00000 -0.00736 -0.00737 2.93658 D32 -0.61293 0.00031 0.00000 0.00606 0.00610 -0.60682 D33 2.71332 -0.00007 0.00000 -0.01188 -0.01193 2.70139 D34 2.94145 0.00010 0.00000 0.01172 0.01179 2.95324 D35 -0.01548 -0.00028 0.00000 -0.00621 -0.00625 -0.02173 D36 1.18863 0.00022 0.00000 0.00584 0.00589 1.19453 D37 -1.76830 -0.00016 0.00000 -0.01210 -0.01214 -1.78045 D38 1.63181 -0.00002 0.00000 0.00153 0.00153 1.63334 D39 -1.32512 -0.00040 0.00000 -0.01641 -0.01650 -1.34163 D40 -0.84725 -0.00039 0.00000 -0.01454 -0.01457 -0.86182 D41 1.09751 0.00040 0.00000 -0.01342 -0.01343 1.08408 D42 -2.94662 -0.00089 0.00000 -0.02233 -0.02236 -2.96898 D43 -1.00186 -0.00010 0.00000 -0.02122 -0.02122 -1.02307 D44 1.21623 -0.00057 0.00000 -0.01993 -0.01994 1.19630 D45 -3.12219 0.00022 0.00000 -0.01882 -0.01880 -3.14098 D46 0.01942 -0.00109 0.00000 -0.01910 -0.01911 0.00031 D47 -2.95936 -0.00058 0.00000 -0.01001 -0.01005 -2.96941 D48 2.97559 -0.00052 0.00000 0.00084 0.00075 2.97633 D49 -0.00320 -0.00001 0.00000 0.00994 0.00981 0.00661 D50 0.79859 0.00001 0.00000 0.00470 0.00466 0.80325 D51 1.95031 0.00043 0.00000 0.00059 0.00054 1.95085 D52 -0.00867 0.00025 0.00000 0.00444 0.00443 -0.00424 D53 -2.67580 -0.00021 0.00000 0.00944 0.00944 -2.66636 D54 -1.18077 0.00000 0.00000 -0.01169 -0.01174 -1.19251 D55 -3.13975 -0.00018 0.00000 -0.00784 -0.00785 3.13559 D56 0.47631 -0.00064 0.00000 -0.00284 -0.00284 0.47347 D57 0.01451 -0.00021 0.00000 -0.00558 -0.00556 0.00895 D58 -3.13545 0.00014 0.00000 0.00426 0.00419 -3.13126 D59 -1.87283 0.00028 0.00000 0.00787 0.00787 -1.86495 D60 1.74288 0.00012 0.00000 0.02465 0.02463 1.76751 D61 -0.00042 -0.00018 0.00000 -0.00151 -0.00152 -0.00193 D62 -2.66790 -0.00033 0.00000 0.01528 0.01524 -2.65266 D63 2.63542 0.00018 0.00000 -0.00914 -0.00914 2.62628 D64 -0.03206 0.00003 0.00000 0.00765 0.00761 -0.02445 D65 -1.41728 0.00093 0.00000 0.00487 0.00491 -1.41237 D66 2.29505 0.00009 0.00000 0.00988 0.00989 2.30494 D67 0.00936 0.00006 0.00000 -0.00185 -0.00185 0.00751 D68 -3.13274 0.00012 0.00000 0.00372 0.00374 -3.12900 D69 2.71015 0.00006 0.00000 -0.02012 -0.02017 2.68998 D70 -0.43194 0.00012 0.00000 -0.01455 -0.01458 -0.44652 D71 -0.01474 0.00010 0.00000 0.00459 0.00458 -0.01016 D72 3.12725 0.00005 0.00000 0.00018 0.00017 3.12742 Item Value Threshold Converged? Maximum Force 0.005143 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.062379 0.001800 NO RMS Displacement 0.015896 0.001200 NO Predicted change in Energy=-1.929947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456980 -1.007357 1.972235 2 6 0 0.739178 -0.494698 2.697092 3 6 0 0.696551 1.004053 2.958900 4 6 0 -0.525313 1.664791 2.419321 5 6 0 -1.734899 0.970325 2.406323 6 6 0 -1.698459 -0.407162 2.175546 7 1 0 1.618763 1.494717 2.544501 8 1 0 1.678162 -0.764021 2.139385 9 1 0 0.791549 -1.037859 3.682112 10 1 0 -0.388845 -2.044124 1.604452 11 1 0 -0.512632 2.766998 2.419626 12 1 0 -2.694637 1.506421 2.416669 13 1 0 -2.628872 -0.965050 1.996261 14 1 0 0.713896 1.187611 4.069402 15 6 0 1.200342 1.851039 0.177831 16 6 0 -0.203779 1.370688 0.297231 17 6 0 -0.183962 -0.018849 0.057617 18 6 0 1.229814 -0.395143 -0.211957 19 8 0 2.037159 0.757058 -0.122730 20 1 0 -1.037726 2.044707 0.085838 21 1 0 -1.005447 -0.611943 -0.350944 22 8 0 1.806961 -1.435566 -0.484255 23 8 0 1.750574 2.935824 0.278492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489642 0.000000 3 C 2.519903 1.522043 0.000000 4 C 2.710153 2.517834 1.490191 0.000000 5 C 2.394313 2.889965 2.493678 1.394830 0.000000 6 C 1.393857 2.494343 2.888120 2.393467 1.397160 7 H 3.300995 2.180533 1.123811 2.154450 3.397223 8 H 2.155454 1.124839 2.182029 3.291321 3.837734 9 H 2.117412 1.126069 2.168286 3.260841 3.470358 10 H 1.102177 2.206132 3.507705 3.799828 3.397318 11 H 3.801186 3.504665 2.204749 1.102280 2.173050 12 H 3.394659 3.984244 3.470813 2.175099 1.099365 13 H 2.172437 3.472198 3.982772 3.394113 2.170948 14 H 3.253758 2.171183 1.125704 2.118043 2.968105 15 C 3.759925 3.473015 2.950515 2.834934 3.789126 16 C 2.919735 3.182478 2.833636 2.166367 2.636833 17 C 2.171969 2.836450 3.199855 2.920413 2.983335 18 C 2.826796 2.951812 3.506629 3.774576 4.184425 19 O 3.704426 3.347094 3.369670 3.721863 4.546428 20 H 3.634674 4.052729 3.513568 2.419100 2.650471 21 H 2.419572 3.513970 4.057499 3.617791 3.261624 22 O 3.367958 3.485163 4.363492 4.845872 5.166094 23 O 4.826049 4.317526 3.468039 3.373179 4.532039 6 7 8 9 10 6 C 0.000000 7 H 3.841514 0.000000 8 H 3.395618 2.295549 0.000000 9 H 2.977861 2.896960 1.800299 0.000000 10 H 2.172760 4.175832 2.489444 2.592792 0.000000 11 H 3.397212 2.485385 4.164878 4.215649 4.881263 12 H 2.170786 4.315309 4.934892 4.497577 4.310771 13 H 1.099569 4.938969 4.314098 3.814011 2.517069 14 H 3.456797 1.799561 2.909234 2.260252 4.211428 15 C 4.182510 2.429644 3.303717 4.559916 4.442192 16 C 2.987120 2.896077 3.390017 4.271908 3.661151 17 C 2.632511 3.424221 2.890768 3.889340 2.556642 18 C 3.778240 3.364656 2.421960 3.971011 2.939139 19 O 4.537876 2.798806 2.749495 4.387493 4.088432 20 H 3.288633 3.661208 4.413848 5.077563 4.409737 21 H 2.627803 4.439380 3.664235 4.435779 2.500983 22 O 4.518864 4.218452 2.711282 4.306722 3.091053 23 O 5.164320 2.688673 4.142104 5.319259 5.579890 11 12 13 14 15 11 H 0.000000 12 H 2.519962 0.000000 13 H 4.311136 2.507835 0.000000 14 H 2.592411 3.801482 4.483967 0.000000 15 C 2.966295 4.505776 5.089197 3.977574 0.000000 16 C 2.559224 3.273349 3.771399 3.886504 1.488808 17 C 3.667159 3.767634 3.260555 4.284403 2.329642 18 C 4.467715 5.091850 4.482240 4.593616 2.279943 19 O 4.123695 5.422175 5.406257 4.417054 1.409749 20 H 2.498798 2.909962 3.903857 4.435264 2.248314 21 H 4.397290 3.873049 2.875684 5.072868 3.348342 22 O 5.610221 6.110240 5.104014 5.367648 3.407069 23 O 3.120106 5.135650 6.111227 4.301389 1.220511 16 17 18 19 20 16 C 0.000000 17 C 1.410185 0.000000 18 C 2.330799 1.487626 0.000000 19 O 2.361083 2.359647 1.409729 0.000000 20 H 1.092911 2.233377 3.344142 3.340128 0.000000 21 H 2.234643 1.092484 2.250047 3.344203 2.692510 22 O 3.539613 2.502896 1.220543 2.234120 4.530955 23 O 2.503897 3.538546 3.406916 2.233860 2.933568 21 22 23 21 H 0.000000 22 O 2.933559 0.000000 23 O 4.536353 4.437794 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 1.355066 1.362102 0.154066 2 6 0 0.957177 0.742127 1.448804 3 6 0 0.985847 -0.779524 1.429614 4 6 0 1.387005 -1.347530 0.111619 5 6 0 2.314752 -0.667733 -0.677503 6 6 0 2.297219 0.729135 -0.654970 7 1 0 -0.013559 -1.188427 1.740962 8 1 0 -0.060740 1.106565 1.759113 9 1 0 1.676314 1.112774 2.232062 10 1 0 1.177430 2.446228 0.065132 11 1 0 1.242611 -2.434100 -0.004739 12 1 0 2.931495 -1.203529 -1.413134 13 1 0 2.895323 1.303782 -1.376845 14 1 0 1.727966 -1.146538 2.192353 15 6 0 -1.418680 -1.145394 -0.240693 16 6 0 -0.287742 -0.700000 -1.100433 17 6 0 -0.298275 0.710133 -1.094474 18 6 0 -1.435618 1.134478 -0.234582 19 8 0 -2.083269 -0.011680 0.269607 20 1 0 0.068354 -1.333865 -1.916439 21 1 0 0.067092 1.358553 -1.894211 22 8 0 -1.904263 2.209150 0.104792 23 8 0 -1.869067 -2.228496 0.096483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201829 0.8794866 0.6745895 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 470.4485721156 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003111 0.000782 0.002460 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) = -0.503926961786E-01 A.U. after 14 cycles NFock= 13 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 0.000669854 0.000111363 -0.000433723 2 6 0.000495233 -0.000317175 0.000333078 3 6 -0.000156905 -0.000046574 -0.000978811 4 6 0.000049172 0.000219786 0.000504338 5 6 0.000248723 -0.000746134 -0.000029679 6 6 -0.000670405 0.000614147 0.000043280 7 1 0.000074133 -0.000051868 -0.000226550 8 1 -0.000519529 0.000319507 0.000082921 9 1 0.000054769 -0.000198646 0.000090901 10 1 -0.000095948 -0.000157600 0.000262755 11 1 -0.000152224 0.000006079 -0.000236974 12 1 0.000127418 0.000192179 -0.000149322 13 1 0.000010571 -0.000054675 0.000160892 14 1 -0.000035764 -0.000097585 0.000250292 15 6 -0.000038213 -0.000135314 0.000097427 16 6 0.000032807 0.000276863 -0.000246339 17 6 -0.000203883 -0.000219065 0.000805130 18 6 -0.000036578 0.000183067 -0.000308436 19 8 -0.000117319 0.000026281 0.000362706 20 1 0.000100346 0.000013263 0.000146488 21 1 0.000221361 0.000090519 -0.000550110 22 8 0.000003472 -0.000001375 0.000096886 23 8 -0.000061095 -0.000027042 -0.000077149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978811 RMS 0.000301834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567848 RMS 0.000155940 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 26 27 28 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 --- -0.02980 0.00054 0.00510 0.00923 0.01247 Eigenvalues --- 0.01351 0.01707 0.01747 0.01967 0.02085 Eigenvalues --- 0.02400 0.02672 0.03212 0.03495 0.03741 Eigenvalues --- 0.04414 0.05294 0.05671 0.06270 0.06551 Eigenvalues --- 0.06886 0.07682 0.08534 0.08861 0.09437 Eigenvalues --- 0.10653 0.10995 0.11231 0.11749 0.12017 Eigenvalues --- 0.12966 0.15299 0.16418 0.18155 0.19252 Eigenvalues --- 0.20566 0.23632 0.26494 0.27060 0.30522 Eigenvalues --- 0.30795 0.32234 0.33259 0.34454 0.35147 Eigenvalues --- 0.35357 0.36212 0.36916 0.37629 0.38284 Eigenvalues --- 0.38941 0.41894 0.46825 0.48209 0.50477 Eigenvalues --- 0.55797 0.65126 0.72180 0.77367 0.88356 Eigenvalues --- 1.18811 1.20258 1.62470 Eigenvectors required to have negative eigenvalues: R12 D63 D53 D62 D7 1 -0.35185 -0.28430 0.20854 0.19988 0.19649 D33 D56 D69 D70 D25 1 -0.19423 0.18850 -0.18675 -0.18283 -0.17976 RFO step: Lambda0=6.927554237D-09 Lambda=-8.29319475D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04440657 RMS(Int)= 0.00073094 Iteration 2 RMS(Cart)= 0.00112434 RMS(Int)= 0.00011326 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00011326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81501 -0.00005 0.00000 -0.00081 -0.00083 2.81419 R2 2.63401 0.00057 0.00000 0.00320 0.00326 2.63727 R3 2.08281 0.00005 0.00000 0.00022 0.00022 2.08303 R4 2.87624 -0.00004 0.00000 -0.00054 -0.00065 2.87559 R5 2.12564 -0.00055 0.00000 -0.00680 -0.00680 2.11883 R6 2.12796 0.00018 0.00000 0.00246 0.00246 2.13042 R7 2.81605 -0.00012 0.00000 -0.00180 -0.00187 2.81419 R8 2.12370 0.00012 0.00000 0.00198 0.00198 2.12567 R9 2.12727 0.00023 0.00000 0.00351 0.00351 2.13078 R10 2.63585 -0.00010 0.00000 0.00009 0.00013 2.63597 R11 2.08301 -0.00002 0.00000 0.00102 0.00110 2.08411 R12 4.09384 -0.00033 0.00000 0.00360 0.00360 4.09744 R13 4.57144 0.00008 0.00000 0.04964 0.04962 4.62106 R14 2.64025 -0.00037 0.00000 -0.00306 -0.00295 2.63730 R15 2.07750 -0.00002 0.00000 0.00065 0.00065 2.07815 R16 2.07788 -0.00001 0.00000 -0.00062 -0.00062 2.07727 R17 4.72204 -0.00011 0.00000 0.11190 0.11181 4.83386 R18 2.81344 -0.00022 0.00000 -0.00146 -0.00146 2.81198 R19 2.66404 -0.00020 0.00000 0.00038 0.00038 2.66442 R20 2.30643 -0.00006 0.00000 -0.00013 -0.00013 2.30630 R21 2.66486 0.00001 0.00000 0.00121 0.00121 2.66608 R22 2.06530 -0.00006 0.00000 -0.00081 -0.00063 2.06467 R23 2.81121 -0.00006 0.00000 0.00028 0.00028 2.81148 R24 2.06450 -0.00001 0.00000 0.00009 0.00009 2.06459 R25 2.66400 -0.00008 0.00000 0.00042 0.00042 2.66442 R26 2.30649 -0.00002 0.00000 0.00007 0.00007 2.30656 A1 2.08982 0.00002 0.00000 -0.00126 -0.00143 2.08839 A2 2.02245 -0.00003 0.00000 0.00225 0.00232 2.02478 A3 2.10456 -0.00002 0.00000 -0.00003 0.00008 2.10464 A4 1.98242 -0.00019 0.00000 -0.00506 -0.00550 1.97692 A5 1.92479 0.00003 0.00000 0.00237 0.00248 1.92727 A6 1.87234 0.00004 0.00000 -0.00458 -0.00443 1.86791 A7 1.92243 0.00000 0.00000 -0.00185 -0.00167 1.92076 A8 1.90266 0.00011 0.00000 0.00377 0.00381 1.90647 A9 1.85396 0.00002 0.00000 0.00611 0.00606 1.86001 A10 1.97936 0.00028 0.00000 0.00812 0.00765 1.98700 A11 1.92145 -0.00002 0.00000 -0.00366 -0.00348 1.91797 A12 1.90691 -0.00026 0.00000 -0.00418 -0.00409 1.90282 A13 1.92383 -0.00012 0.00000 -0.00530 -0.00512 1.91871 A14 1.87290 0.00000 0.00000 0.00380 0.00392 1.87682 A15 1.85451 0.00012 0.00000 0.00096 0.00088 1.85539 A16 2.08709 -0.00013 0.00000 0.00156 0.00134 2.08842 A17 2.01954 0.00026 0.00000 -0.00175 -0.00176 2.01778 A18 1.74446 -0.00033 0.00000 0.00054 0.00087 1.74534 A19 2.20506 -0.00034 0.00000 -0.00024 -0.00067 2.20439 A20 2.10346 -0.00009 0.00000 -0.00124 -0.00103 2.10244 A21 1.62281 0.00029 0.00000 -0.01071 -0.01091 1.61190 A22 1.45606 0.00027 0.00000 -0.02855 -0.02835 1.42771 A23 1.70552 -0.00009 0.00000 0.01404 0.01397 1.71949 A24 2.05986 0.00025 0.00000 0.00531 0.00514 2.06499 A25 2.11084 -0.00034 0.00000 -0.01048 -0.01041 2.10043 A26 2.10029 0.00009 0.00000 0.00338 0.00343 2.10372 A27 2.06220 -0.00014 0.00000 -0.00242 -0.00257 2.05962 A28 2.10761 0.00004 0.00000 -0.00085 -0.00082 2.10679 A29 2.10028 0.00010 0.00000 0.00528 0.00532 2.10560 A30 1.90345 0.00002 0.00000 -0.00030 -0.00031 1.90314 A31 2.35368 -0.00004 0.00000 0.00020 0.00020 2.35388 A32 2.02606 0.00002 0.00000 0.00009 0.00009 2.02615 A33 1.74643 -0.00037 0.00000 -0.01850 -0.01865 1.72778 A34 1.87790 0.00004 0.00000 -0.00601 -0.00593 1.87197 A35 1.86611 0.00006 0.00000 0.00154 0.00145 1.86755 A36 2.10036 0.00004 0.00000 0.00328 0.00348 2.10384 A37 2.19635 -0.00006 0.00000 -0.00692 -0.00704 2.18931 A38 1.86857 -0.00012 0.00000 -0.00187 -0.00190 1.86667 A39 2.19927 0.00009 0.00000 0.00034 0.00030 2.19958 A40 2.10543 -0.00005 0.00000 -0.00320 -0.00319 2.10224 A41 1.90292 0.00003 0.00000 0.00109 0.00106 1.90399 A42 2.35383 -0.00001 0.00000 -0.00024 -0.00023 2.35360 A43 2.02642 -0.00001 0.00000 -0.00084 -0.00083 2.02559 A44 1.88367 0.00001 0.00000 -0.00047 -0.00050 1.88317 A45 1.40734 -0.00017 0.00000 -0.03665 -0.03658 1.37076 D1 -0.56406 0.00003 0.00000 -0.03761 -0.03750 -0.60156 D2 -2.73166 0.00014 0.00000 -0.03325 -0.03314 -2.76480 D3 1.53969 0.00007 0.00000 -0.03918 -0.03914 1.50055 D4 2.95832 0.00012 0.00000 -0.04026 -0.04021 2.91811 D5 0.79072 0.00023 0.00000 -0.03590 -0.03585 0.75487 D6 -1.22112 0.00016 0.00000 -0.04183 -0.04185 -1.26296 D7 0.59780 0.00004 0.00000 -0.00256 -0.00255 0.59525 D8 -2.71641 0.00008 0.00000 0.01110 0.01106 -2.70536 D9 -2.94270 -0.00006 0.00000 0.00070 0.00075 -2.94195 D10 0.02627 -0.00002 0.00000 0.01436 0.01436 0.04063 D11 -0.01515 0.00003 0.00000 0.05699 0.05702 0.04187 D12 -2.17974 0.00001 0.00000 0.06080 0.06083 -2.11891 D13 2.07312 0.00003 0.00000 0.06416 0.06410 2.13722 D14 2.15373 -0.00007 0.00000 0.05492 0.05494 2.20867 D15 -0.01087 -0.00009 0.00000 0.05873 0.05875 0.04788 D16 -2.04119 -0.00007 0.00000 0.06209 0.06202 -1.97917 D17 -2.10171 0.00002 0.00000 0.06342 0.06351 -2.03820 D18 2.01688 0.00000 0.00000 0.06724 0.06732 2.08420 D19 -0.01345 0.00002 0.00000 0.07059 0.07059 0.05715 D20 0.58876 -0.00016 0.00000 -0.04771 -0.04777 0.54099 D21 -2.95187 -0.00006 0.00000 -0.05173 -0.05177 -3.00365 D22 -1.14301 -0.00027 0.00000 -0.03582 -0.03577 -1.17878 D23 -1.23903 -0.00017 0.00000 -0.00710 -0.00716 -1.24619 D24 2.75206 -0.00008 0.00000 -0.05063 -0.05068 2.70138 D25 -0.78857 0.00002 0.00000 -0.05464 -0.05469 -0.84326 D26 1.02029 -0.00019 0.00000 -0.03873 -0.03869 0.98160 D27 0.92428 -0.00010 0.00000 -0.01001 -0.01008 0.91419 D28 -1.51882 0.00000 0.00000 -0.05013 -0.05014 -1.56895 D29 1.22374 0.00010 0.00000 -0.05414 -0.05414 1.16960 D30 3.03260 -0.00011 0.00000 -0.03823 -0.03814 2.99446 D31 2.93658 -0.00002 0.00000 -0.00951 -0.00953 2.92705 D32 -0.60682 0.00023 0.00000 0.00797 0.00794 -0.59889 D33 2.70139 0.00019 0.00000 0.01971 0.01964 2.72103 D34 2.95324 0.00004 0.00000 0.01225 0.01227 2.96551 D35 -0.02173 0.00001 0.00000 0.02399 0.02398 0.00224 D36 1.19453 -0.00001 0.00000 0.00252 0.00271 1.19724 D37 -1.78045 -0.00005 0.00000 0.01426 0.01441 -1.76604 D38 1.63334 -0.00005 0.00000 -0.00990 -0.01004 1.62330 D39 -1.34163 -0.00008 0.00000 0.00184 0.00166 -1.33997 D40 -0.86182 -0.00007 0.00000 -0.04312 -0.04335 -0.90518 D41 1.08408 -0.00014 0.00000 -0.05093 -0.05107 1.03301 D42 -2.96898 0.00005 0.00000 -0.04230 -0.04233 -3.01131 D43 -1.02307 -0.00003 0.00000 -0.05011 -0.05005 -1.07312 D44 1.19630 0.00009 0.00000 -0.04102 -0.04113 1.15517 D45 -3.14098 0.00002 0.00000 -0.04883 -0.04884 3.09336 D46 0.00031 -0.00008 0.00000 0.01904 0.01904 0.01935 D47 -2.96941 -0.00011 0.00000 0.00606 0.00607 -2.96334 D48 2.97633 -0.00009 0.00000 0.00599 0.00594 2.98227 D49 0.00661 -0.00012 0.00000 -0.00698 -0.00703 -0.00042 D50 0.80325 -0.00008 0.00000 0.02699 0.02683 0.83008 D51 1.95085 -0.00011 0.00000 -0.03103 -0.03094 1.91991 D52 -0.00424 -0.00002 0.00000 -0.01755 -0.01756 -0.02180 D53 -2.66636 -0.00007 0.00000 -0.01154 -0.01148 -2.67784 D54 -1.19251 -0.00007 0.00000 -0.03687 -0.03681 -1.22932 D55 3.13559 0.00002 0.00000 -0.02339 -0.02344 3.11216 D56 0.47347 -0.00003 0.00000 -0.01738 -0.01735 0.45612 D57 0.00895 0.00011 0.00000 0.01004 0.01005 0.01899 D58 -3.13126 0.00007 0.00000 0.01465 0.01468 -3.11657 D59 -1.86495 0.00031 0.00000 0.04013 0.04023 -1.82473 D60 1.76751 0.00051 0.00000 0.05097 0.05105 1.81855 D61 -0.00193 -0.00006 0.00000 0.01744 0.01743 0.01549 D62 -2.65266 0.00013 0.00000 0.02828 0.02825 -2.62441 D63 2.62628 0.00003 0.00000 0.01482 0.01487 2.64115 D64 -0.02445 0.00022 0.00000 0.02567 0.02569 0.00124 D65 -1.41237 0.00031 0.00000 0.01278 0.01254 -1.39983 D66 2.30494 0.00020 0.00000 0.01674 0.01653 2.32148 D67 0.00751 0.00013 0.00000 -0.01193 -0.01190 -0.00439 D68 -3.12900 -0.00002 0.00000 -0.01484 -0.01485 3.13934 D69 2.68998 0.00000 0.00000 -0.02090 -0.02084 2.66915 D70 -0.44652 -0.00016 0.00000 -0.02381 -0.02379 -0.47031 D71 -0.01016 -0.00015 0.00000 0.00087 0.00086 -0.00930 D72 3.12742 -0.00003 0.00000 0.00317 0.00319 3.13061 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.144567 0.001800 NO RMS Displacement 0.044468 0.001200 NO Predicted change in Energy=-4.621629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477959 -1.018044 1.976944 2 6 0 0.719263 -0.529745 2.715829 3 6 0 0.717718 0.976119 2.934765 4 6 0 -0.501959 1.658114 2.419987 5 6 0 -1.720717 0.979658 2.412030 6 6 0 -1.711459 -0.395151 2.172224 7 1 0 1.636067 1.431199 2.471256 8 1 0 1.658442 -0.840522 2.188064 9 1 0 0.725028 -1.050385 3.715760 10 1 0 -0.425485 -2.053169 1.601703 11 1 0 -0.475863 2.760495 2.439559 12 1 0 -2.667776 1.538509 2.423090 13 1 0 -2.649682 -0.938680 1.991531 14 1 0 0.783615 1.186825 4.040504 15 6 0 1.163049 1.890090 0.162014 16 6 0 -0.224584 1.368021 0.289186 17 6 0 -0.164662 -0.022852 0.060470 18 6 0 1.263090 -0.360836 -0.186024 19 8 0 2.035451 0.816270 -0.109625 20 1 0 -1.081413 2.009671 0.070431 21 1 0 -0.960756 -0.639188 -0.363788 22 8 0 1.874756 -1.388604 -0.429688 23 8 0 1.677233 2.994668 0.232728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489203 0.000000 3 C 2.514707 1.521697 0.000000 4 C 2.712690 2.523021 1.489203 0.000000 5 C 2.392605 2.885150 2.493838 1.394897 0.000000 6 C 1.395583 2.494400 2.891843 2.395867 1.395598 7 H 3.272956 2.178451 1.124857 2.150645 3.387536 8 H 2.154134 1.121239 2.177776 3.311239 3.844728 9 H 2.114641 1.127369 2.171802 3.243531 3.435470 10 H 1.102291 2.207384 3.501508 3.801193 3.395924 11 H 3.806753 3.511457 2.203148 1.102863 2.172970 12 H 3.395630 3.979372 3.469822 2.169119 1.099708 13 H 2.173221 3.470104 3.986920 3.397003 2.172514 14 H 3.272811 2.169220 1.127562 2.121530 2.994415 15 C 3.800542 3.546057 2.953271 2.815050 3.769293 16 C 2.933604 3.221950 2.835597 2.168272 2.625968 17 C 2.182071 2.844151 3.168298 2.916632 2.992686 18 C 2.853349 2.957199 3.438633 3.739365 4.177309 19 O 3.746425 3.395187 3.321187 3.680501 4.527056 20 H 3.628499 4.085241 3.536879 2.445357 2.636802 21 H 2.419845 3.509769 4.038186 3.638337 3.302025 22 O 3.385921 3.459347 4.272025 4.801241 5.158629 23 O 4.877396 4.416444 3.506595 3.364425 4.511728 6 7 8 9 10 6 C 0.000000 7 H 3.825037 0.000000 8 H 3.399241 2.289414 0.000000 9 H 2.957753 2.921822 1.802543 0.000000 10 H 2.174453 4.140887 2.481347 2.607392 0.000000 11 H 3.399451 2.495653 4.193546 4.194476 4.886297 12 H 2.171755 4.305450 4.942791 4.459202 4.313084 13 H 1.099243 4.920783 4.313721 3.791320 2.518155 14 H 3.495499 1.802480 2.882185 2.261415 4.231694 15 C 4.186415 2.401442 3.436064 4.633289 4.488368 16 C 2.977484 2.868352 3.468312 4.300217 3.669824 17 C 2.643992 3.341973 2.918724 3.899810 2.562346 18 C 3.796110 3.226706 2.454117 3.998613 2.985171 19 O 4.551232 2.683019 2.857703 4.453670 4.149522 20 H 3.255405 3.671960 4.484950 5.090736 4.391094 21 H 2.656025 4.366631 3.662333 4.433246 2.479721 22 O 4.540686 4.052621 2.683246 4.315206 3.139953 23 O 5.170663 2.730776 4.304924 5.422237 5.637036 11 12 13 14 15 11 H 0.000000 12 H 2.509582 0.000000 13 H 4.313944 2.514565 0.000000 14 H 2.574052 3.827768 4.528089 0.000000 15 C 2.937831 4.462208 5.087828 3.959954 0.000000 16 C 2.574146 3.248354 3.754990 3.888661 1.488037 17 C 3.674770 3.779604 3.277661 4.266523 2.330768 18 C 4.433999 5.085931 4.515023 4.526442 2.279870 19 O 4.072474 5.390419 5.426340 4.350629 1.409951 20 H 2.557967 2.876377 3.852644 4.462834 2.249510 21 H 4.433026 3.927209 2.913708 5.076903 3.344288 22 O 5.565340 6.110722 5.151239 5.273143 3.406828 23 O 3.092048 5.079093 6.106292 4.308829 1.220441 16 17 18 19 20 16 C 0.000000 17 C 1.410826 0.000000 18 C 2.329795 1.487773 0.000000 19 O 2.360347 2.360838 1.409948 0.000000 20 H 1.092577 2.229727 3.343914 3.342374 0.000000 21 H 2.235444 1.092533 2.248237 3.340690 2.686923 22 O 3.538784 2.502950 1.220580 2.233771 4.531812 23 O 2.503213 3.539446 3.406797 2.234042 2.933715 21 22 23 21 H 0.000000 22 O 2.933614 0.000000 23 O 4.529870 4.437441 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 1.433099 1.329059 0.077816 2 6 0 1.025831 0.809648 1.412758 3 6 0 0.929025 -0.708126 1.463290 4 6 0 1.313394 -1.378651 0.190347 5 6 0 2.274458 -0.794377 -0.634710 6 6 0 2.329638 0.598444 -0.703254 7 1 0 -0.111604 -1.015599 1.759694 8 1 0 0.053065 1.267701 1.730703 9 1 0 1.801967 1.157109 2.152925 10 1 0 1.307676 2.413058 -0.077941 11 1 0 1.125821 -2.464622 0.148050 12 1 0 2.853075 -1.411694 -1.337191 13 1 0 2.951880 1.097959 -1.459320 14 1 0 1.615121 -1.093486 2.270859 15 6 0 -1.458545 -1.118459 -0.225777 16 6 0 -0.311326 -0.722073 -1.086602 17 6 0 -0.281288 0.688234 -1.110314 18 6 0 -1.396745 1.160479 -0.246479 19 8 0 -2.080226 0.043360 0.275874 20 1 0 0.030869 -1.376634 -1.891695 21 1 0 0.084437 1.309463 -1.931257 22 8 0 -1.823945 2.254288 0.086534 23 8 0 -1.953024 -2.181189 0.114183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193822 0.8784781 0.6742626 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 470.3396068014 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 0.017817 -0.000819 0.017762 Ang= 2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502661547180E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001464963 0.000470503 -0.001066540 2 6 -0.002268171 0.000472381 0.000599885 3 6 0.001876307 0.000672517 0.000868714 4 6 -0.001095780 -0.000793136 0.001192922 5 6 -0.000364639 0.002312660 -0.000703221 6 6 0.002411761 -0.002230309 0.000268665 7 1 0.000028563 -0.000126251 0.000588299 8 1 0.001113723 -0.000496962 -0.000890651 9 1 0.000459447 0.000316399 -0.000515129 10 1 -0.000164950 0.000066704 0.000458925 11 1 -0.000062935 -0.000373435 -0.001047742 12 1 -0.000322836 -0.000397559 0.000195671 13 1 -0.000122477 0.000227781 -0.000167431 14 1 -0.000233643 0.000036853 -0.000965471 15 6 0.000353076 -0.000159299 -0.000279293 16 6 0.000056634 -0.001346088 -0.000981633 17 6 0.000078230 0.000782734 0.000586866 18 6 -0.000009684 -0.000138393 0.000373861 19 8 -0.000444369 0.000064206 0.000224453 20 1 0.000095635 0.000557850 0.000974422 21 1 0.000062440 0.000055212 0.000131423 22 8 0.000027297 -0.000001786 -0.000087722 23 8 -0.000008668 0.000027419 0.000240726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411761 RMS 0.000815441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936767 RMS 0.000388066 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03040 0.00214 0.00564 0.00965 0.01153 Eigenvalues --- 0.01349 0.01703 0.01753 0.01963 0.02080 Eigenvalues --- 0.02437 0.02664 0.03195 0.03488 0.03787 Eigenvalues --- 0.04423 0.05287 0.05657 0.06255 0.06518 Eigenvalues --- 0.06924 0.07661 0.08496 0.08853 0.09441 Eigenvalues --- 0.10652 0.10988 0.11255 0.11749 0.12010 Eigenvalues --- 0.12965 0.15516 0.16465 0.18153 0.19245 Eigenvalues --- 0.20596 0.23547 0.26532 0.27143 0.30449 Eigenvalues --- 0.30781 0.32232 0.33236 0.34451 0.35134 Eigenvalues --- 0.35356 0.36225 0.36912 0.37590 0.38288 Eigenvalues --- 0.38977 0.41884 0.46889 0.48201 0.50473 Eigenvalues --- 0.55904 0.64853 0.72319 0.77373 0.88306 Eigenvalues --- 1.18809 1.20256 1.61911 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D69 1 -0.31501 -0.27117 0.21621 0.20839 -0.20671 D70 D53 D33 D1 D56 1 -0.20385 0.19973 -0.19302 -0.18202 0.17574 RFO step: Lambda0=1.392349335D-06 Lambda=-2.66389606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03394724 RMS(Int)= 0.00041900 Iteration 2 RMS(Cart)= 0.00067131 RMS(Int)= 0.00006726 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81419 0.00002 0.00000 0.00089 0.00089 2.81507 R2 2.63727 -0.00194 0.00000 -0.00178 -0.00175 2.63552 R3 2.08303 -0.00023 0.00000 -0.00008 -0.00008 2.08295 R4 2.87559 0.00019 0.00000 0.00076 0.00071 2.87630 R5 2.11883 0.00149 0.00000 0.00496 0.00496 2.12379 R6 2.13042 -0.00060 0.00000 -0.00200 -0.00200 2.12842 R7 2.81419 0.00057 0.00000 0.00107 0.00104 2.81523 R8 2.12567 -0.00027 0.00000 -0.00132 -0.00132 2.12436 R9 2.13078 -0.00095 0.00000 -0.00288 -0.00288 2.12790 R10 2.63597 -0.00020 0.00000 -0.00033 -0.00031 2.63566 R11 2.08411 -0.00023 0.00000 -0.00102 -0.00097 2.08314 R12 4.09744 -0.00073 0.00000 0.00299 0.00300 4.10044 R13 4.62106 -0.00028 0.00000 -0.04182 -0.04184 4.57921 R14 2.63730 0.00116 0.00000 0.00164 0.00168 2.63898 R15 2.07815 0.00008 0.00000 -0.00041 -0.00041 2.07773 R16 2.07727 0.00002 0.00000 0.00042 0.00042 2.07769 R17 4.83386 -0.00028 0.00000 -0.09199 -0.09205 4.74180 R18 2.81198 0.00004 0.00000 0.00061 0.00061 2.81259 R19 2.66442 -0.00029 0.00000 -0.00023 -0.00023 2.66420 R20 2.30630 0.00004 0.00000 0.00014 0.00014 2.30644 R21 2.66608 -0.00081 0.00000 -0.00059 -0.00059 2.66548 R22 2.06467 0.00040 0.00000 -0.00001 0.00012 2.06480 R23 2.81148 -0.00015 0.00000 0.00047 0.00046 2.81194 R24 2.06459 -0.00013 0.00000 0.00013 0.00013 2.06472 R25 2.66442 -0.00013 0.00000 -0.00058 -0.00058 2.66384 R26 2.30656 0.00003 0.00000 -0.00008 -0.00008 2.30649 A1 2.08839 -0.00009 0.00000 0.00017 0.00009 2.08848 A2 2.02478 0.00008 0.00000 -0.00225 -0.00223 2.02254 A3 2.10464 -0.00005 0.00000 -0.00081 -0.00077 2.10386 A4 1.97692 0.00070 0.00000 0.00459 0.00441 1.98133 A5 1.92727 -0.00037 0.00000 -0.00245 -0.00241 1.92486 A6 1.86791 -0.00001 0.00000 0.00321 0.00328 1.87119 A7 1.92076 -0.00007 0.00000 0.00045 0.00053 1.92128 A8 1.90647 -0.00030 0.00000 -0.00223 -0.00223 1.90424 A9 1.86001 0.00001 0.00000 -0.00405 -0.00408 1.85594 A10 1.98700 -0.00098 0.00000 -0.00596 -0.00616 1.98084 A11 1.91797 0.00011 0.00000 0.00204 0.00211 1.92009 A12 1.90282 0.00057 0.00000 0.00370 0.00374 1.90656 A13 1.91871 0.00050 0.00000 0.00361 0.00369 1.92241 A14 1.87682 0.00011 0.00000 -0.00241 -0.00236 1.87446 A15 1.85539 -0.00027 0.00000 -0.00074 -0.00077 1.85462 A16 2.08842 0.00062 0.00000 0.00068 0.00058 2.08900 A17 2.01778 -0.00025 0.00000 0.00238 0.00232 2.02010 A18 1.74534 -0.00062 0.00000 -0.00395 -0.00372 1.74162 A19 2.20439 -0.00054 0.00000 -0.00196 -0.00226 2.20212 A20 2.10244 -0.00013 0.00000 -0.00011 0.00001 2.10245 A21 1.61190 -0.00018 0.00000 0.00743 0.00729 1.61919 A22 1.42771 -0.00013 0.00000 0.02100 0.02116 1.44887 A23 1.71949 0.00023 0.00000 -0.01106 -0.01111 1.70838 A24 2.06499 -0.00061 0.00000 -0.00330 -0.00338 2.06161 A25 2.10043 0.00089 0.00000 0.00725 0.00728 2.10771 A26 2.10372 -0.00028 0.00000 -0.00244 -0.00242 2.10129 A27 2.05962 0.00043 0.00000 0.00145 0.00137 2.06099 A28 2.10679 -0.00005 0.00000 0.00092 0.00093 2.10772 A29 2.10560 -0.00043 0.00000 -0.00383 -0.00382 2.10179 A30 1.90314 -0.00016 0.00000 0.00048 0.00048 1.90362 A31 2.35388 0.00001 0.00000 -0.00039 -0.00039 2.35349 A32 2.02615 0.00015 0.00000 -0.00008 -0.00008 2.02607 A33 1.72778 -0.00013 0.00000 0.01650 0.01640 1.74418 A34 1.87197 -0.00047 0.00000 0.00349 0.00354 1.87551 A35 1.86755 0.00008 0.00000 -0.00092 -0.00098 1.86657 A36 2.10384 -0.00021 0.00000 -0.00277 -0.00263 2.10121 A37 2.18931 0.00037 0.00000 0.00752 0.00741 2.19672 A38 1.86667 0.00016 0.00000 0.00109 0.00108 1.86776 A39 2.19958 -0.00012 0.00000 -0.00143 -0.00143 2.19814 A40 2.10224 0.00000 0.00000 0.00081 0.00084 2.10308 A41 1.90399 -0.00017 0.00000 -0.00069 -0.00071 1.90328 A42 2.35360 0.00012 0.00000 -0.00017 -0.00016 2.35344 A43 2.02559 0.00006 0.00000 0.00086 0.00087 2.02646 A44 1.88317 0.00009 0.00000 0.00030 0.00028 1.88345 A45 1.37076 -0.00011 0.00000 0.03312 0.03319 1.40395 D1 -0.60156 -0.00003 0.00000 0.02310 0.02316 -0.57840 D2 -2.76480 -0.00016 0.00000 0.02101 0.02107 -2.74373 D3 1.50055 0.00002 0.00000 0.02529 0.02532 1.52587 D4 2.91811 0.00017 0.00000 0.03128 0.03131 2.94942 D5 0.75487 0.00003 0.00000 0.02919 0.02922 0.78408 D6 -1.26296 0.00022 0.00000 0.03347 0.03347 -1.22950 D7 0.59525 0.00018 0.00000 0.00485 0.00486 0.60011 D8 -2.70536 -0.00022 0.00000 -0.00584 -0.00586 -2.71121 D9 -2.94195 0.00000 0.00000 -0.00401 -0.00397 -2.94592 D10 0.04063 -0.00040 0.00000 -0.01469 -0.01469 0.02594 D11 0.04187 -0.00001 0.00000 -0.03706 -0.03704 0.00484 D12 -2.11891 -0.00003 0.00000 -0.03903 -0.03901 -2.15793 D13 2.13722 -0.00010 0.00000 -0.04141 -0.04143 2.09579 D14 2.20867 -0.00003 0.00000 -0.03658 -0.03656 2.17211 D15 0.04788 -0.00006 0.00000 -0.03854 -0.03854 0.00935 D16 -1.97917 -0.00013 0.00000 -0.04092 -0.04095 -2.02012 D17 -2.03820 -0.00024 0.00000 -0.04252 -0.04248 -2.08068 D18 2.08420 -0.00026 0.00000 -0.04449 -0.04445 2.03975 D19 0.05715 -0.00033 0.00000 -0.04687 -0.04687 0.01028 D20 0.54099 -0.00003 0.00000 0.03088 0.03085 0.57184 D21 -3.00365 0.00054 0.00000 0.03845 0.03843 -2.96522 D22 -1.17878 0.00040 0.00000 0.02431 0.02434 -1.15444 D23 -1.24619 0.00002 0.00000 0.00135 0.00132 -1.24488 D24 2.70138 -0.00021 0.00000 0.03200 0.03197 2.73334 D25 -0.84326 0.00036 0.00000 0.03956 0.03954 -0.80372 D26 0.98160 0.00021 0.00000 0.02542 0.02546 1.00706 D27 0.91419 -0.00016 0.00000 0.00246 0.00243 0.91662 D28 -1.56895 -0.00021 0.00000 0.03168 0.03167 -1.53728 D29 1.16960 0.00036 0.00000 0.03924 0.03924 1.20884 D30 2.99446 0.00021 0.00000 0.02511 0.02516 3.01962 D31 2.92705 -0.00016 0.00000 0.00214 0.00213 2.92918 D32 -0.59889 0.00021 0.00000 -0.00296 -0.00299 -0.60188 D33 2.72103 0.00023 0.00000 -0.01220 -0.01224 2.70878 D34 2.96551 -0.00036 0.00000 -0.01149 -0.01147 2.95404 D35 0.00224 -0.00035 0.00000 -0.02072 -0.02072 -0.01848 D36 1.19724 -0.00050 0.00000 -0.00303 -0.00289 1.19435 D37 -1.76604 -0.00049 0.00000 -0.01226 -0.01214 -1.77818 D38 1.62330 -0.00034 0.00000 0.00764 0.00753 1.63084 D39 -1.33997 -0.00033 0.00000 -0.00160 -0.00172 -1.34168 D40 -0.90518 0.00049 0.00000 0.03500 0.03486 -0.87032 D41 1.03301 0.00039 0.00000 0.04150 0.04141 1.07442 D42 -3.01131 -0.00001 0.00000 0.03320 0.03317 -2.97814 D43 -1.07312 -0.00011 0.00000 0.03970 0.03972 -1.03340 D44 1.15517 0.00013 0.00000 0.03336 0.03329 1.18846 D45 3.09336 0.00002 0.00000 0.03986 0.03984 3.13319 D46 0.01935 -0.00056 0.00000 -0.01656 -0.01656 0.00279 D47 -2.96334 -0.00019 0.00000 -0.00633 -0.00632 -2.96967 D48 2.98227 -0.00045 0.00000 -0.00628 -0.00631 2.97596 D49 -0.00042 -0.00009 0.00000 0.00395 0.00392 0.00350 D50 0.83008 -0.00041 0.00000 -0.02063 -0.02077 0.80931 D51 1.91991 -0.00041 0.00000 0.02246 0.02251 1.94242 D52 -0.02180 0.00013 0.00000 0.01251 0.01250 -0.00930 D53 -2.67784 -0.00042 0.00000 0.00317 0.00324 -2.67460 D54 -1.22932 -0.00013 0.00000 0.02537 0.02539 -1.20393 D55 3.11216 0.00040 0.00000 0.01542 0.01538 3.12754 D56 0.45612 -0.00014 0.00000 0.00608 0.00612 0.46224 D57 0.01899 -0.00009 0.00000 -0.00535 -0.00534 0.01365 D58 -3.11657 -0.00031 0.00000 -0.00765 -0.00761 -3.12418 D59 -1.82473 0.00020 0.00000 -0.03365 -0.03358 -1.85830 D60 1.81855 0.00009 0.00000 -0.03499 -0.03494 1.78361 D61 0.01549 -0.00011 0.00000 -0.01411 -0.01411 0.00138 D62 -2.62441 -0.00022 0.00000 -0.01545 -0.01548 -2.63989 D63 2.64115 0.00026 0.00000 -0.00803 -0.00798 2.63317 D64 0.00124 0.00015 0.00000 -0.00938 -0.00935 -0.00810 D65 -1.39983 0.00000 0.00000 -0.00950 -0.00966 -1.40948 D66 2.32148 -0.00052 0.00000 -0.01740 -0.01753 2.30394 D67 -0.00439 0.00005 0.00000 0.01133 0.01136 0.00697 D68 3.13934 0.00005 0.00000 0.01346 0.01345 -3.13039 D69 2.66915 0.00011 0.00000 0.01181 0.01184 2.68099 D70 -0.47031 0.00010 0.00000 0.01393 0.01394 -0.45637 D71 -0.00930 0.00002 0.00000 -0.00347 -0.00349 -0.01279 D72 3.13061 0.00003 0.00000 -0.00515 -0.00515 3.12546 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.110460 0.001800 NO RMS Displacement 0.033963 0.001200 NO Predicted change in Energy=-1.401877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460919 -1.008645 1.970749 2 6 0 0.733777 -0.502470 2.702604 3 6 0 0.701689 0.998464 2.953350 4 6 0 -0.521458 1.663189 2.422861 5 6 0 -1.732482 0.971460 2.408282 6 6 0 -1.701607 -0.404825 2.173619 7 1 0 1.621710 1.480177 2.522942 8 1 0 1.674057 -0.782069 2.154184 9 1 0 0.771706 -1.040664 3.691284 10 1 0 -0.396122 -2.045635 1.602773 11 1 0 -0.507493 2.765442 2.427251 12 1 0 -2.689458 1.512730 2.418421 13 1 0 -2.633388 -0.959944 1.993488 14 1 0 0.734913 1.190127 4.062457 15 6 0 1.192695 1.859453 0.173212 16 6 0 -0.207541 1.370070 0.295934 17 6 0 -0.179301 -0.020282 0.059987 18 6 0 1.237780 -0.388071 -0.206107 19 8 0 2.037644 0.769402 -0.119146 20 1 0 -1.046780 2.037862 0.087132 21 1 0 -0.994548 -0.616864 -0.356242 22 8 0 1.821987 -1.425816 -0.473510 23 8 0 1.734539 2.949375 0.263422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489672 0.000000 3 C 2.519057 1.522074 0.000000 4 C 2.710491 2.518719 1.489753 0.000000 5 C 2.393558 2.888170 2.494597 1.394733 0.000000 6 C 1.394655 2.494084 2.890161 2.394066 1.396488 7 H 3.291883 2.179815 1.124160 2.153295 3.394488 8 H 2.154787 1.123863 2.180474 3.297235 3.839784 9 H 2.116750 1.126313 2.169676 3.254534 3.459147 10 H 1.102250 2.206276 3.506535 3.800477 3.396699 11 H 3.801880 3.506539 2.204792 1.102350 2.172402 12 H 3.394720 3.982502 3.471382 2.173219 1.099490 13 H 2.173134 3.471300 3.984901 3.394914 2.171177 14 H 3.261879 2.171195 1.126036 2.119087 2.978615 15 C 3.767169 3.491004 2.951534 2.835095 3.786916 16 C 2.920186 3.191323 2.833134 2.169857 2.635593 17 C 2.169604 2.837189 3.191479 2.921356 2.985032 18 C 2.830087 2.954269 3.491711 3.770154 4.183995 19 O 3.711055 3.358571 3.358195 3.716135 4.543410 20 H 3.629386 4.057630 3.514640 2.423215 2.644832 21 H 2.419326 3.515214 4.054615 3.625723 3.272601 22 O 3.370474 3.482020 4.344602 4.839695 5.165841 23 O 4.837449 4.343543 3.479733 3.377421 4.531314 6 7 8 9 10 6 C 0.000000 7 H 3.836626 0.000000 8 H 3.396734 2.292702 0.000000 9 H 2.970670 2.905541 1.801051 0.000000 10 H 2.173112 4.165298 2.487226 2.595316 0.000000 11 H 3.397180 2.488889 4.173555 4.209581 4.882482 12 H 2.170897 4.312557 4.937225 4.485494 4.311222 13 H 1.099464 4.933597 4.314110 3.805745 2.517289 14 H 3.471053 1.800178 2.900527 2.261759 4.218938 15 C 4.183966 2.418499 3.336705 4.578727 4.451707 16 C 2.984659 2.884068 3.409575 4.277729 3.662025 17 C 2.633008 3.400172 2.898433 3.889976 2.555241 18 C 3.781981 3.329484 2.432395 3.979040 2.947746 19 O 4.540659 2.767460 2.776200 4.404351 4.100324 20 H 3.278558 3.655821 4.430313 5.076822 4.404029 21 H 2.635354 4.419513 3.667558 4.436409 2.497447 22 O 4.523874 4.178951 2.709440 4.312417 3.100828 23 O 5.167844 2.697537 4.183576 5.347681 5.593183 11 12 13 14 15 11 H 0.000000 12 H 2.516016 0.000000 13 H 4.311158 2.509548 0.000000 14 H 2.588260 3.812249 4.499877 0.000000 15 C 2.965156 4.498032 5.089334 3.972882 0.000000 16 C 2.565063 3.268825 3.767677 3.886810 1.488361 17 C 3.670410 3.770044 3.262505 4.280262 2.329935 18 C 4.463765 5.091600 4.489009 4.578670 2.279755 19 O 4.116557 5.416390 5.410398 4.399991 1.409831 20 H 2.509255 2.899838 3.890805 4.438050 2.248219 21 H 4.407386 3.886727 2.885261 5.077515 3.346117 22 O 5.604243 6.111584 5.114048 5.347885 3.406942 23 O 3.121329 5.126374 6.111848 4.304285 1.220517 16 17 18 19 20 16 C 0.000000 17 C 1.410513 0.000000 18 C 2.330677 1.488017 0.000000 19 O 2.360921 2.360198 1.409641 0.000000 20 H 1.092643 2.233655 3.345199 3.341440 0.000000 21 H 2.234417 1.092604 2.249039 3.342475 2.692003 22 O 3.539492 2.503058 1.220539 2.234069 4.532242 23 O 2.503385 3.538789 3.406724 2.233946 2.932178 21 22 23 21 H 0.000000 22 O 2.932751 0.000000 23 O 4.533206 4.437681 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 1.369864 1.355112 0.135547 2 6 0 0.973914 0.757557 1.441409 3 6 0 0.973024 -0.764511 1.437609 4 6 0 1.374705 -1.355370 0.130359 5 6 0 2.307716 -0.694925 -0.668756 6 6 0 2.304199 0.701558 -0.667539 7 1 0 -0.038374 -1.149403 1.742024 8 1 0 -0.033428 1.143245 1.756964 9 1 0 1.709057 1.123849 2.212106 10 1 0 1.204475 2.440043 0.032956 11 1 0 1.222100 -2.442405 0.029155 12 1 0 2.916179 -1.249060 -1.397855 13 1 0 2.907113 1.260471 -1.397561 14 1 0 1.699021 -1.137887 2.213157 15 6 0 -1.428164 -1.139608 -0.237251 16 6 0 -0.292956 -0.705275 -1.096248 17 6 0 -0.293656 0.705238 -1.096340 18 6 0 -1.427435 1.140146 -0.236344 19 8 0 -2.082361 0.000393 0.272697 20 1 0 0.063034 -1.345274 -1.907137 21 1 0 0.067874 1.346722 -1.903544 22 8 0 -1.887753 2.219279 0.100252 23 8 0 -1.890426 -2.218400 0.097685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201102 0.8787964 0.6742023 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 470.3977452751 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.013916 0.000580 -0.013917 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504068891616E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109370 0.000090642 -0.000513344 2 6 -0.000125530 -0.000049486 0.000305432 3 6 0.000278373 0.000034542 -0.000510999 4 6 -0.000043597 0.000002641 0.000191723 5 6 -0.000031086 0.000038247 -0.000059239 6 6 0.000046633 -0.000019204 0.000043096 7 1 0.000039457 -0.000045096 0.000044201 8 1 -0.000052619 0.000088807 -0.000184955 9 1 0.000152972 -0.000031460 -0.000033071 10 1 -0.000083973 -0.000083674 0.000226132 11 1 -0.000055175 -0.000053182 -0.000345408 12 1 0.000010683 0.000021320 -0.000025919 13 1 -0.000011942 -0.000009225 0.000072255 14 1 -0.000092259 -0.000099129 0.000004325 15 6 -0.000000662 -0.000035529 -0.000041436 16 6 0.000028758 -0.000029764 0.000051366 17 6 -0.000116621 -0.000042011 0.000585863 18 6 -0.000024207 0.000090845 -0.000009450 19 8 -0.000203075 0.000021252 0.000256090 20 1 0.000041728 0.000092178 0.000099131 21 1 0.000131165 0.000039511 -0.000293116 22 8 0.000004217 0.000013424 0.000073010 23 8 -0.000002611 -0.000035651 0.000064314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585863 RMS 0.000156647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776807 RMS 0.000137144 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 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03073 0.00193 0.00647 0.01003 0.01280 Eigenvalues --- 0.01430 0.01716 0.01734 0.01963 0.02094 Eigenvalues --- 0.02436 0.02667 0.03163 0.03459 0.03774 Eigenvalues --- 0.04437 0.05263 0.05643 0.06248 0.06548 Eigenvalues --- 0.06919 0.07641 0.08480 0.08836 0.09418 Eigenvalues --- 0.10605 0.10956 0.11249 0.11749 0.12023 Eigenvalues --- 0.12961 0.15555 0.16450 0.18149 0.19302 Eigenvalues --- 0.20577 0.23510 0.26570 0.27196 0.30452 Eigenvalues --- 0.30750 0.32207 0.33269 0.34460 0.35136 Eigenvalues --- 0.35362 0.36217 0.36914 0.37581 0.38284 Eigenvalues --- 0.38967 0.41875 0.46877 0.48064 0.50460 Eigenvalues --- 0.55827 0.64175 0.72256 0.77345 0.88149 Eigenvalues --- 1.18803 1.20259 1.59937 Eigenvectors required to have negative eigenvalues: R12 D63 D7 D62 D53 1 -0.36543 -0.28024 0.20184 0.19873 0.18848 D33 D25 D20 D50 D69 1 -0.18799 -0.18386 0.18129 -0.17889 -0.17200 RFO step: Lambda0=1.898929426D-07 Lambda=-1.02736799D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00387407 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81507 0.00002 0.00000 -0.00007 -0.00007 2.81500 R2 2.63552 0.00003 0.00000 -0.00053 -0.00053 2.63498 R3 2.08295 0.00000 0.00000 0.00001 0.00001 2.08296 R4 2.87630 -0.00002 0.00000 -0.00002 -0.00002 2.87628 R5 2.12379 0.00002 0.00000 0.00029 0.00029 2.12408 R6 2.12842 -0.00001 0.00000 -0.00013 -0.00013 2.12829 R7 2.81523 0.00006 0.00000 -0.00008 -0.00008 2.81515 R8 2.12436 0.00000 0.00000 -0.00018 -0.00018 2.12417 R9 2.12790 -0.00002 0.00000 0.00024 0.00024 2.12814 R10 2.63566 -0.00002 0.00000 -0.00017 -0.00017 2.63549 R11 2.08314 -0.00002 0.00000 -0.00011 -0.00011 2.08303 R12 4.10044 -0.00078 0.00000 -0.00409 -0.00409 4.09634 R13 4.57921 -0.00002 0.00000 -0.00557 -0.00557 4.57364 R14 2.63898 0.00005 0.00000 0.00033 0.00033 2.63931 R15 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R16 2.07769 0.00000 0.00000 0.00004 0.00004 2.07773 R17 4.74180 -0.00006 0.00000 -0.01271 -0.01272 4.72909 R18 2.81259 -0.00016 0.00000 0.00027 0.00027 2.81287 R19 2.66420 -0.00020 0.00000 -0.00029 -0.00029 2.66391 R20 2.30644 -0.00003 0.00000 -0.00002 -0.00002 2.30642 R21 2.66548 -0.00011 0.00000 -0.00033 -0.00033 2.66515 R22 2.06480 0.00011 0.00000 0.00010 0.00010 2.06489 R23 2.81194 -0.00010 0.00000 -0.00024 -0.00024 2.81171 R24 2.06472 -0.00001 0.00000 -0.00009 -0.00009 2.06463 R25 2.66384 -0.00008 0.00000 0.00012 0.00012 2.66396 R26 2.30649 -0.00003 0.00000 -0.00001 -0.00001 2.30648 A1 2.08848 -0.00002 0.00000 0.00122 0.00122 2.08970 A2 2.02254 0.00000 0.00000 -0.00006 -0.00006 2.02248 A3 2.10386 -0.00001 0.00000 -0.00025 -0.00025 2.10362 A4 1.98133 0.00002 0.00000 -0.00006 -0.00006 1.98127 A5 1.92486 -0.00006 0.00000 -0.00043 -0.00043 1.92443 A6 1.87119 0.00004 0.00000 0.00119 0.00120 1.87239 A7 1.92128 0.00000 0.00000 -0.00051 -0.00051 1.92077 A8 1.90424 -0.00002 0.00000 0.00040 0.00040 1.90465 A9 1.85594 0.00002 0.00000 -0.00057 -0.00057 1.85537 A10 1.98084 -0.00001 0.00000 0.00026 0.00025 1.98109 A11 1.92009 -0.00001 0.00000 0.00016 0.00016 1.92025 A12 1.90656 -0.00005 0.00000 -0.00072 -0.00072 1.90584 A13 1.92241 0.00002 0.00000 0.00080 0.00080 1.92321 A14 1.87446 0.00004 0.00000 -0.00117 -0.00117 1.87329 A15 1.85462 0.00002 0.00000 0.00064 0.00064 1.85527 A16 2.08900 0.00006 0.00000 -0.00057 -0.00057 2.08843 A17 2.02010 0.00011 0.00000 0.00077 0.00077 2.02087 A18 1.74162 -0.00045 0.00000 0.00020 0.00020 1.74181 A19 2.20212 -0.00043 0.00000 0.00044 0.00044 2.20256 A20 2.10245 -0.00008 0.00000 -0.00036 -0.00036 2.10209 A21 1.61919 0.00019 0.00000 0.00206 0.00206 1.62124 A22 1.44887 0.00018 0.00000 0.00346 0.00346 1.45233 A23 1.70838 0.00004 0.00000 -0.00197 -0.00196 1.70641 A24 2.06161 -0.00001 0.00000 -0.00016 -0.00016 2.06144 A25 2.10771 0.00001 0.00000 0.00013 0.00013 2.10784 A26 2.10129 0.00000 0.00000 -0.00014 -0.00014 2.10115 A27 2.06099 0.00002 0.00000 0.00034 0.00034 2.06133 A28 2.10772 -0.00002 0.00000 -0.00017 -0.00017 2.10755 A29 2.10179 -0.00001 0.00000 -0.00006 -0.00005 2.10173 A30 1.90362 -0.00008 0.00000 -0.00007 -0.00008 1.90354 A31 2.35349 0.00004 0.00000 -0.00008 -0.00008 2.35341 A32 2.02607 0.00004 0.00000 0.00015 0.00015 2.02622 A33 1.74418 -0.00034 0.00000 0.00027 0.00027 1.74445 A34 1.87551 -0.00022 0.00000 0.00013 0.00013 1.87564 A35 1.86657 0.00012 0.00000 -0.00003 -0.00003 1.86654 A36 2.10121 -0.00005 0.00000 -0.00050 -0.00050 2.10071 A37 2.19672 0.00001 0.00000 0.00090 0.00090 2.19762 A38 1.86776 -0.00009 0.00000 0.00009 0.00009 1.86784 A39 2.19814 0.00006 0.00000 0.00078 0.00078 2.19892 A40 2.10308 0.00001 0.00000 0.00013 0.00013 2.10321 A41 1.90328 0.00000 0.00000 -0.00004 -0.00004 1.90324 A42 2.35344 0.00001 0.00000 0.00016 0.00016 2.35360 A43 2.02646 -0.00001 0.00000 -0.00012 -0.00012 2.02634 A44 1.88345 0.00006 0.00000 -0.00002 -0.00002 1.88343 A45 1.40395 -0.00031 0.00000 0.00217 0.00217 1.40611 D1 -0.57840 0.00003 0.00000 0.00600 0.00600 -0.57240 D2 -2.74373 0.00006 0.00000 0.00705 0.00706 -2.73668 D3 1.52587 0.00004 0.00000 0.00729 0.00729 1.53316 D4 2.94942 0.00011 0.00000 0.00360 0.00360 2.95301 D5 0.78408 0.00014 0.00000 0.00465 0.00465 0.78873 D6 -1.22950 0.00013 0.00000 0.00489 0.00489 -1.22461 D7 0.60011 0.00008 0.00000 -0.00226 -0.00227 0.59785 D8 -2.71121 0.00000 0.00000 -0.00151 -0.00151 -2.71273 D9 -2.94592 -0.00001 0.00000 0.00032 0.00032 -2.94560 D10 0.02594 -0.00009 0.00000 0.00107 0.00107 0.02701 D11 0.00484 -0.00001 0.00000 -0.00661 -0.00661 -0.00177 D12 -2.15793 -0.00002 0.00000 -0.00797 -0.00797 -2.16590 D13 2.09579 0.00000 0.00000 -0.00842 -0.00842 2.08737 D14 2.17211 -0.00007 0.00000 -0.00762 -0.00762 2.16449 D15 0.00935 -0.00008 0.00000 -0.00898 -0.00898 0.00037 D16 -2.02012 -0.00007 0.00000 -0.00943 -0.00943 -2.02955 D17 -2.08068 -0.00006 0.00000 -0.00836 -0.00836 -2.08904 D18 2.03975 -0.00007 0.00000 -0.00973 -0.00973 2.03002 D19 0.01028 -0.00006 0.00000 -0.01018 -0.01018 0.00010 D20 0.57184 -0.00007 0.00000 0.00425 0.00425 0.57609 D21 -2.96522 0.00013 0.00000 0.00377 0.00377 -2.96145 D22 -1.15444 -0.00004 0.00000 0.00185 0.00185 -1.15259 D23 -1.24488 -0.00006 0.00000 -0.00063 -0.00063 -1.24551 D24 2.73334 -0.00008 0.00000 0.00526 0.00526 2.73861 D25 -0.80372 0.00013 0.00000 0.00479 0.00479 -0.79893 D26 1.00706 -0.00004 0.00000 0.00287 0.00287 1.00993 D27 0.91662 -0.00007 0.00000 0.00038 0.00038 0.91701 D28 -1.53728 -0.00003 0.00000 0.00580 0.00580 -1.53148 D29 1.20884 0.00018 0.00000 0.00532 0.00532 1.21416 D30 3.01962 0.00001 0.00000 0.00340 0.00340 3.02302 D31 2.92918 -0.00002 0.00000 0.00092 0.00092 2.93010 D32 -0.60188 0.00019 0.00000 -0.00042 -0.00042 -0.60230 D33 2.70878 0.00019 0.00000 0.00080 0.00080 2.70958 D34 2.95404 -0.00007 0.00000 -0.00018 -0.00018 2.95387 D35 -0.01848 -0.00006 0.00000 0.00104 0.00104 -0.01744 D36 1.19435 -0.00022 0.00000 0.00093 0.00093 1.19528 D37 -1.77818 -0.00021 0.00000 0.00215 0.00215 -1.77602 D38 1.63084 -0.00019 0.00000 0.00211 0.00211 1.63295 D39 -1.34168 -0.00018 0.00000 0.00333 0.00333 -1.33835 D40 -0.87032 0.00007 0.00000 0.00352 0.00352 -0.86680 D41 1.07442 -0.00001 0.00000 0.00364 0.00364 1.07806 D42 -2.97814 0.00004 0.00000 0.00360 0.00360 -2.97454 D43 -1.03340 -0.00004 0.00000 0.00372 0.00372 -1.02968 D44 1.18846 0.00008 0.00000 0.00385 0.00385 1.19231 D45 3.13319 0.00000 0.00000 0.00397 0.00397 3.13716 D46 0.00279 -0.00019 0.00000 -0.00036 -0.00036 0.00243 D47 -2.96967 -0.00011 0.00000 -0.00110 -0.00110 -2.97076 D48 2.97596 -0.00020 0.00000 -0.00155 -0.00155 2.97442 D49 0.00350 -0.00011 0.00000 -0.00228 -0.00228 0.00122 D50 0.80931 -0.00021 0.00000 -0.00290 -0.00290 0.80640 D51 1.94242 -0.00031 0.00000 -0.00195 -0.00194 1.94048 D52 -0.00930 0.00003 0.00000 -0.00219 -0.00219 -0.01149 D53 -2.67460 -0.00013 0.00000 -0.00315 -0.00315 -2.67775 D54 -1.20393 -0.00016 0.00000 -0.00361 -0.00361 -1.20753 D55 3.12754 0.00018 0.00000 -0.00385 -0.00385 3.12369 D56 0.46224 0.00002 0.00000 -0.00482 -0.00481 0.45742 D57 0.01365 0.00002 0.00000 0.00451 0.00451 0.01817 D58 -3.12418 -0.00010 0.00000 0.00583 0.00583 -3.11836 D59 -1.85830 0.00037 0.00000 -0.00125 -0.00125 -1.85955 D60 1.78361 0.00041 0.00000 -0.00326 -0.00326 1.78034 D61 0.00138 -0.00006 0.00000 -0.00090 -0.00090 0.00048 D62 -2.63989 -0.00002 0.00000 -0.00291 -0.00292 -2.64281 D63 2.63317 0.00009 0.00000 -0.00039 -0.00039 2.63278 D64 -0.00810 0.00014 0.00000 -0.00240 -0.00240 -0.01051 D65 -1.40948 0.00020 0.00000 0.00002 0.00002 -1.40946 D66 2.30394 -0.00003 0.00000 -0.00075 -0.00076 2.30319 D67 0.00697 0.00008 0.00000 0.00371 0.00371 0.01068 D68 -3.13039 -0.00003 0.00000 0.00441 0.00441 -3.12599 D69 2.68099 0.00005 0.00000 0.00582 0.00582 2.68681 D70 -0.45637 -0.00006 0.00000 0.00651 0.00651 -0.44986 D71 -0.01279 -0.00006 0.00000 -0.00508 -0.00508 -0.01787 D72 3.12546 0.00003 0.00000 -0.00562 -0.00562 3.11984 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.017826 0.001800 NO RMS Displacement 0.003873 0.001200 NO Predicted change in Energy=-5.050875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460508 -1.009393 1.972698 2 6 0 0.735651 -0.500702 2.700333 3 6 0 0.700049 0.999773 2.953288 4 6 0 -0.522944 1.663253 2.421008 5 6 0 -1.733384 0.970665 2.407449 6 6 0 -1.701257 -0.406135 2.174940 7 1 0 1.620713 1.483849 2.527183 8 1 0 1.674298 -0.776037 2.146668 9 1 0 0.781139 -1.040451 3.687768 10 1 0 -0.395455 -2.046854 1.606089 11 1 0 -0.510175 2.765470 2.423468 12 1 0 -2.690814 1.511150 2.415503 13 1 0 -2.632669 -0.962504 1.996622 14 1 0 0.728330 1.188972 4.063086 15 6 0 1.195644 1.857305 0.176389 16 6 0 -0.206118 1.371232 0.296572 17 6 0 -0.180916 -0.018804 0.059472 18 6 0 1.235333 -0.389702 -0.206039 19 8 0 2.038563 0.765022 -0.112758 20 1 0 -1.043087 2.041973 0.087832 21 1 0 -0.997375 -0.614122 -0.356068 22 8 0 1.816884 -1.427832 -0.477685 23 8 0 1.739497 2.946334 0.265128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489636 0.000000 3 C 2.518967 1.522064 0.000000 4 C 2.710703 2.518886 1.489712 0.000000 5 C 2.393710 2.889089 2.494070 1.394641 0.000000 6 C 1.394374 2.494695 2.889407 2.394021 1.396664 7 H 3.294721 2.179853 1.124063 2.153770 3.395241 8 H 2.154558 1.124016 2.180206 3.294431 3.838134 9 H 2.117573 1.126244 2.169919 3.258117 3.465058 10 H 1.102252 2.206208 3.506709 3.800689 3.396712 11 H 3.802006 3.506654 2.205230 1.102294 2.172054 12 H 3.394624 3.983634 3.471120 2.173206 1.099483 13 H 2.172798 3.471894 3.984062 3.394943 2.171321 14 H 3.258200 2.170749 1.126165 2.118266 2.974698 15 C 3.766633 3.484550 2.948245 2.833641 3.787210 16 C 2.922583 3.188909 2.831477 2.167691 2.636057 17 C 2.172527 2.836630 3.191829 2.919444 2.983656 18 C 2.829627 2.951102 3.492637 3.769288 4.182606 19 O 3.707160 3.348600 3.353709 3.713234 4.541069 20 H 3.633586 4.056386 3.512199 2.420266 2.646664 21 H 2.422317 3.515371 4.054349 3.622661 3.269600 22 O 3.371348 3.482590 4.348812 4.840664 5.165384 23 O 4.837726 4.338202 3.477896 3.378278 4.533620 6 7 8 9 10 6 C 0.000000 7 H 3.838176 0.000000 8 H 3.395880 2.292324 0.000000 9 H 2.975449 2.902401 1.800732 0.000000 10 H 2.172711 4.168838 2.488187 2.594342 0.000000 11 H 3.396987 2.488774 4.170230 4.213191 4.882595 12 H 2.170962 4.313060 4.935353 4.492637 4.310826 13 H 1.099487 4.935321 4.313612 3.810530 2.516637 14 H 3.465885 1.800638 2.903235 2.261411 4.215483 15 C 4.184423 2.417930 3.323492 4.571497 4.451751 16 C 2.987095 2.885415 3.401410 4.276810 3.665241 17 C 2.633755 3.404913 2.893374 3.890224 2.559499 18 C 3.780594 3.336047 2.424289 3.973852 2.947783 19 O 4.537777 2.767778 2.759087 4.391451 4.097014 20 H 3.283662 3.654828 4.423140 5.078255 4.409426 21 H 2.635282 4.423686 3.664388 4.438184 2.503016 22 O 4.523008 4.188747 2.707840 4.309737 3.101571 23 O 5.169644 2.696269 4.171390 5.341102 5.593579 11 12 13 14 15 11 H 0.000000 12 H 2.515665 0.000000 13 H 4.311028 2.509543 0.000000 14 H 2.589901 3.809052 4.493934 0.000000 15 C 2.963773 4.498668 5.091223 3.971331 0.000000 16 C 2.561257 3.268511 3.771557 3.884976 1.488505 17 C 3.667298 3.767125 3.264079 4.279530 2.329887 18 C 4.462759 5.089239 4.487901 4.579813 2.279663 19 O 4.114644 5.414408 5.408718 4.397057 1.409680 20 H 2.502526 2.900833 3.898349 4.434881 2.248079 21 H 4.402820 3.881511 2.886296 5.075247 3.346758 22 O 5.604969 6.109624 5.112460 5.352683 3.406740 23 O 3.122847 5.129477 6.114975 4.305260 1.220507 16 17 18 19 20 16 C 0.000000 17 C 1.410338 0.000000 18 C 2.330512 1.487892 0.000000 19 O 2.360854 2.360113 1.409704 0.000000 20 H 1.092695 2.234042 3.345235 3.341767 0.000000 21 H 2.234649 1.092557 2.248968 3.343375 2.693321 22 O 3.539318 2.503019 1.220536 2.234038 4.531975 23 O 2.503469 3.538690 3.406657 2.233911 2.931225 21 22 23 21 H 0.000000 22 O 2.932059 0.000000 23 O 4.533564 4.437464 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 1.369329 1.355773 0.141251 2 6 0 0.968502 0.753081 1.443217 3 6 0 0.973068 -0.768954 1.434970 4 6 0 1.375202 -1.354879 0.125688 5 6 0 2.308708 -0.691051 -0.669877 6 6 0 2.304616 0.705590 -0.662975 7 1 0 -0.036000 -1.158506 1.740827 8 1 0 -0.042529 1.133774 1.753545 9 1 0 1.696671 1.120117 2.220056 10 1 0 1.203880 2.441029 0.042223 11 1 0 1.223165 -2.441476 0.019639 12 1 0 2.917261 -1.241824 -1.401433 13 1 0 2.908815 1.267676 -1.389524 14 1 0 1.703027 -1.141250 2.207500 15 6 0 -1.426867 -1.139381 -0.236927 16 6 0 -0.292455 -0.704891 -1.097145 17 6 0 -0.293139 0.705446 -1.096953 18 6 0 -1.426642 1.140282 -0.236773 19 8 0 -2.078566 0.000465 0.276140 20 1 0 0.062863 -1.345558 -1.907872 21 1 0 0.069665 1.347749 -1.902869 22 8 0 -1.889265 2.219260 0.097138 23 8 0 -1.890763 -2.218204 0.095604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202593 0.8792848 0.6744589 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 470.4485951224 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000781 0.000294 -0.000230 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504124546422E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 0.000057277 0.000092504 -0.000382036 2 6 -0.000061180 -0.000041070 0.000156804 3 6 0.000207456 0.000011018 -0.000203171 4 6 -0.000112668 0.000047142 0.000347598 5 6 -0.000027990 0.000028760 -0.000176426 6 6 0.000099800 -0.000064302 0.000103274 7 1 0.000033206 -0.000034632 0.000042063 8 1 -0.000059214 0.000051749 -0.000082341 9 1 0.000061437 -0.000020640 -0.000026164 10 1 -0.000059164 -0.000043039 0.000159442 11 1 -0.000005325 -0.000001571 -0.000231437 12 1 0.000007823 0.000014958 0.000020545 13 1 -0.000014416 0.000017090 0.000038515 14 1 0.000001042 -0.000060594 -0.000029430 15 6 -0.000020379 -0.000015271 -0.000081012 16 6 -0.000042227 -0.000132266 -0.000114856 17 6 -0.000066476 0.000030769 0.000364069 18 6 -0.000021596 0.000052848 -0.000022248 19 8 -0.000128492 0.000032734 0.000051195 20 1 0.000018426 0.000028011 0.000022161 21 1 0.000117414 0.000049219 -0.000210460 22 8 0.000014296 -0.000012773 0.000113457 23 8 0.000000951 -0.000030645 0.000140458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382036 RMS 0.000112712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330321 RMS 0.000079717 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 26 27 28 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03159 0.00215 0.00671 0.00982 0.01264 Eigenvalues --- 0.01297 0.01727 0.01775 0.01950 0.02070 Eigenvalues --- 0.02457 0.02688 0.03119 0.03452 0.03753 Eigenvalues --- 0.04441 0.05224 0.05632 0.06225 0.06538 Eigenvalues --- 0.06913 0.07600 0.08476 0.08813 0.09394 Eigenvalues --- 0.10575 0.10909 0.11258 0.11752 0.12024 Eigenvalues --- 0.12960 0.15623 0.16457 0.18142 0.19340 Eigenvalues --- 0.20565 0.23338 0.26596 0.27235 0.30342 Eigenvalues --- 0.30728 0.32173 0.33271 0.34462 0.35122 Eigenvalues --- 0.35360 0.36215 0.36913 0.37530 0.38280 Eigenvalues --- 0.38971 0.41859 0.46896 0.47886 0.50439 Eigenvalues --- 0.55811 0.63143 0.72263 0.77328 0.87924 Eigenvalues --- 1.18795 1.20260 1.57400 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D33 1 -0.36383 -0.27463 0.20943 0.20235 -0.19243 D25 D50 D53 D69 D70 1 -0.18572 -0.18123 0.17975 -0.17855 -0.17730 RFO step: Lambda0=9.211221785D-10 Lambda=-2.06151463D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065172 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81500 0.00000 0.00000 0.00003 0.00003 2.81504 R2 2.63498 -0.00004 0.00000 -0.00008 -0.00007 2.63491 R3 2.08296 -0.00002 0.00000 -0.00003 -0.00003 2.08293 R4 2.87628 0.00000 0.00000 0.00006 0.00006 2.87635 R5 2.12408 -0.00002 0.00000 0.00008 0.00008 2.12416 R6 2.12829 -0.00001 0.00000 -0.00023 -0.00023 2.12806 R7 2.81515 0.00015 0.00000 0.00023 0.00023 2.81538 R8 2.12417 0.00000 0.00000 -0.00003 -0.00003 2.12414 R9 2.12814 -0.00004 0.00000 -0.00020 -0.00020 2.12795 R10 2.63549 -0.00003 0.00000 -0.00005 -0.00005 2.63544 R11 2.08303 -0.00001 0.00000 0.00003 0.00003 2.08306 R12 4.09634 -0.00033 0.00000 0.00056 0.00056 4.09691 R13 4.57364 0.00004 0.00000 -0.00027 -0.00027 4.57337 R14 2.63931 0.00001 0.00000 -0.00003 -0.00003 2.63929 R15 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07771 R16 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R17 4.72909 -0.00001 0.00000 -0.00082 -0.00082 4.72826 R18 2.81287 -0.00011 0.00000 0.00000 0.00000 2.81287 R19 2.66391 -0.00012 0.00000 -0.00004 -0.00004 2.66387 R20 2.30642 -0.00002 0.00000 0.00001 0.00001 2.30643 R21 2.66515 -0.00013 0.00000 -0.00005 -0.00005 2.66511 R22 2.06489 0.00003 0.00000 -0.00003 -0.00003 2.06487 R23 2.81171 -0.00006 0.00000 0.00009 0.00009 2.81180 R24 2.06463 -0.00003 0.00000 -0.00002 -0.00002 2.06461 R25 2.66396 -0.00005 0.00000 -0.00001 -0.00001 2.66395 R26 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 A1 2.08970 -0.00001 0.00000 -0.00018 -0.00018 2.08952 A2 2.02248 0.00000 0.00000 -0.00013 -0.00013 2.02235 A3 2.10362 -0.00001 0.00000 -0.00021 -0.00021 2.10340 A4 1.98127 0.00004 0.00000 0.00019 0.00019 1.98146 A5 1.92443 -0.00005 0.00000 -0.00061 -0.00061 1.92382 A6 1.87239 0.00001 0.00000 0.00060 0.00060 1.87299 A7 1.92077 0.00000 0.00000 -0.00025 -0.00025 1.92053 A8 1.90465 -0.00002 0.00000 0.00013 0.00013 1.90478 A9 1.85537 0.00002 0.00000 -0.00005 -0.00005 1.85532 A10 1.98109 -0.00006 0.00000 -0.00036 -0.00036 1.98073 A11 1.92025 0.00000 0.00000 -0.00055 -0.00055 1.91970 A12 1.90584 -0.00002 0.00000 0.00041 0.00041 1.90624 A13 1.92321 0.00004 0.00000 0.00042 0.00041 1.92362 A14 1.87329 0.00006 0.00000 -0.00014 -0.00014 1.87315 A15 1.85527 -0.00002 0.00000 0.00029 0.00029 1.85556 A16 2.08843 0.00004 0.00000 0.00019 0.00019 2.08862 A17 2.02087 0.00007 0.00000 0.00010 0.00010 2.02097 A18 1.74181 -0.00024 0.00000 0.00032 0.00032 1.74213 A19 2.20256 -0.00024 0.00000 0.00035 0.00035 2.20291 A20 2.10209 -0.00005 0.00000 -0.00012 -0.00012 2.10197 A21 1.62124 0.00009 0.00000 -0.00042 -0.00042 1.62083 A22 1.45233 0.00009 0.00000 -0.00050 -0.00050 1.45183 A23 1.70641 0.00000 0.00000 -0.00031 -0.00031 1.70610 A24 2.06144 -0.00001 0.00000 -0.00014 -0.00014 2.06130 A25 2.10784 0.00000 0.00000 0.00015 0.00015 2.10799 A26 2.10115 0.00000 0.00000 0.00007 0.00007 2.10122 A27 2.06133 0.00003 0.00000 0.00006 0.00006 2.06139 A28 2.10755 0.00000 0.00000 0.00022 0.00022 2.10777 A29 2.10173 -0.00004 0.00000 -0.00040 -0.00040 2.10133 A30 1.90354 -0.00003 0.00000 0.00010 0.00010 1.90364 A31 2.35341 0.00000 0.00000 -0.00017 -0.00017 2.35323 A32 2.02622 0.00003 0.00000 0.00008 0.00008 2.02630 A33 1.74445 -0.00024 0.00000 -0.00052 -0.00052 1.74393 A34 1.87564 -0.00009 0.00000 -0.00009 -0.00009 1.87556 A35 1.86654 0.00006 0.00000 -0.00005 -0.00005 1.86649 A36 2.10071 -0.00003 0.00000 -0.00020 -0.00020 2.10051 A37 2.19762 0.00002 0.00000 0.00075 0.00075 2.19837 A38 1.86784 -0.00003 0.00000 0.00000 0.00000 1.86784 A39 2.19892 0.00004 0.00000 0.00000 0.00000 2.19892 A40 2.10321 -0.00001 0.00000 -0.00049 -0.00049 2.10272 A41 1.90324 -0.00001 0.00000 0.00002 0.00002 1.90326 A42 2.35360 0.00001 0.00000 -0.00004 -0.00004 2.35356 A43 2.02634 0.00000 0.00000 0.00002 0.00002 2.02636 A44 1.88343 0.00002 0.00000 -0.00008 -0.00008 1.88335 A45 1.40611 -0.00015 0.00000 0.00037 0.00037 1.40648 D1 -0.57240 0.00000 0.00000 -0.00002 -0.00002 -0.57242 D2 -2.73668 0.00001 0.00000 0.00064 0.00064 -2.73604 D3 1.53316 0.00002 0.00000 0.00068 0.00068 1.53384 D4 2.95301 0.00008 0.00000 0.00146 0.00146 2.95448 D5 0.78873 0.00009 0.00000 0.00212 0.00212 0.79085 D6 -1.22461 0.00009 0.00000 0.00216 0.00216 -1.22245 D7 0.59785 0.00007 0.00000 0.00061 0.00061 0.59846 D8 -2.71273 0.00001 0.00000 -0.00023 -0.00023 -2.71296 D9 -2.94560 0.00000 0.00000 -0.00092 -0.00092 -2.94652 D10 0.02701 -0.00007 0.00000 -0.00177 -0.00177 0.02524 D11 -0.00177 0.00000 0.00000 -0.00037 -0.00037 -0.00214 D12 -2.16590 -0.00001 0.00000 -0.00023 -0.00023 -2.16612 D13 2.08737 0.00002 0.00000 -0.00050 -0.00050 2.08686 D14 2.16449 -0.00004 0.00000 -0.00122 -0.00122 2.16327 D15 0.00037 -0.00005 0.00000 -0.00108 -0.00108 -0.00071 D16 -2.02955 -0.00002 0.00000 -0.00136 -0.00136 -2.03091 D17 -2.08904 -0.00003 0.00000 -0.00135 -0.00135 -2.09039 D18 2.03002 -0.00004 0.00000 -0.00120 -0.00120 2.02881 D19 0.00010 -0.00001 0.00000 -0.00148 -0.00148 -0.00138 D20 0.57609 -0.00005 0.00000 0.00042 0.00042 0.57651 D21 -2.96145 0.00009 0.00000 0.00082 0.00082 -2.96063 D22 -1.15259 -0.00002 0.00000 0.00067 0.00066 -1.15193 D23 -1.24551 -0.00003 0.00000 0.00070 0.00070 -1.24481 D24 2.73861 -0.00006 0.00000 -0.00025 -0.00025 2.73835 D25 -0.79893 0.00008 0.00000 0.00015 0.00015 -0.79878 D26 1.00993 -0.00003 0.00000 0.00000 0.00000 1.00992 D27 0.91701 -0.00004 0.00000 0.00003 0.00003 0.91704 D28 -1.53148 -0.00002 0.00000 0.00023 0.00023 -1.53125 D29 1.21416 0.00011 0.00000 0.00064 0.00064 1.21480 D30 3.02302 0.00000 0.00000 0.00048 0.00048 3.02350 D31 2.93010 -0.00001 0.00000 0.00052 0.00052 2.93062 D32 -0.60230 0.00011 0.00000 0.00013 0.00013 -0.60217 D33 2.70958 0.00010 0.00000 -0.00042 -0.00042 2.70916 D34 2.95387 -0.00006 0.00000 -0.00035 -0.00035 2.95352 D35 -0.01744 -0.00007 0.00000 -0.00090 -0.00090 -0.01834 D36 1.19528 -0.00010 0.00000 0.00029 0.00029 1.19557 D37 -1.77602 -0.00012 0.00000 -0.00027 -0.00027 -1.77629 D38 1.63295 -0.00010 0.00000 0.00029 0.00029 1.63324 D39 -1.33835 -0.00012 0.00000 -0.00027 -0.00027 -1.33862 D40 -0.86680 0.00003 0.00000 -0.00045 -0.00045 -0.86724 D41 1.07806 -0.00003 0.00000 -0.00074 -0.00074 1.07732 D42 -2.97454 0.00001 0.00000 -0.00060 -0.00060 -2.97513 D43 -1.02968 -0.00005 0.00000 -0.00089 -0.00089 -1.03057 D44 1.19231 0.00004 0.00000 -0.00035 -0.00035 1.19196 D45 3.13716 -0.00001 0.00000 -0.00064 -0.00064 3.13652 D46 0.00243 -0.00013 0.00000 -0.00074 -0.00074 0.00169 D47 -2.97076 -0.00007 0.00000 0.00003 0.00003 -2.97073 D48 2.97442 -0.00012 0.00000 -0.00018 -0.00018 2.97423 D49 0.00122 -0.00006 0.00000 0.00059 0.00059 0.00181 D50 0.80640 -0.00011 0.00000 0.00024 0.00024 0.80665 D51 1.94048 -0.00014 0.00000 -0.00088 -0.00088 1.93960 D52 -0.01149 0.00003 0.00000 -0.00056 -0.00056 -0.01205 D53 -2.67775 -0.00009 0.00000 -0.00173 -0.00173 -2.67948 D54 -1.20753 -0.00003 0.00000 -0.00073 -0.00073 -1.20827 D55 3.12369 0.00014 0.00000 -0.00042 -0.00042 3.12327 D56 0.45742 0.00003 0.00000 -0.00158 -0.00158 0.45584 D57 0.01817 -0.00002 0.00000 0.00092 0.00092 0.01909 D58 -3.11836 -0.00011 0.00000 0.00081 0.00081 -3.11755 D59 -1.85955 0.00025 0.00000 0.00063 0.00063 -1.85892 D60 1.78034 0.00027 0.00000 0.00177 0.00177 1.78212 D61 0.00048 -0.00003 0.00000 -0.00001 -0.00001 0.00047 D62 -2.64281 -0.00001 0.00000 0.00113 0.00113 -2.64168 D63 2.63278 0.00008 0.00000 0.00088 0.00088 2.63367 D64 -0.01051 0.00010 0.00000 0.00202 0.00202 -0.00848 D65 -1.40946 0.00016 0.00000 0.00094 0.00094 -1.40852 D66 2.30319 0.00002 0.00000 -0.00015 -0.00015 2.30303 D67 0.01068 0.00002 0.00000 0.00058 0.00058 0.01126 D68 -3.12599 -0.00007 0.00000 0.00040 0.00040 -3.12559 D69 2.68681 0.00002 0.00000 -0.00033 -0.00033 2.68647 D70 -0.44986 -0.00007 0.00000 -0.00051 -0.00051 -0.45037 D71 -0.01787 0.00000 0.00000 -0.00093 -0.00093 -0.01879 D72 3.11984 0.00007 0.00000 -0.00079 -0.00079 3.11905 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.002627 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-1.030307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460779 -1.009176 1.972323 2 6 0 0.735502 -0.500781 2.700000 3 6 0 0.700262 0.999629 2.953598 4 6 0 -0.522707 1.663258 2.421108 5 6 0 -1.733319 0.971029 2.407384 6 6 0 -1.701340 -0.405795 2.175078 7 1 0 1.621269 1.483093 2.527584 8 1 0 1.673694 -0.775705 2.145278 9 1 0 0.782050 -1.040991 3.686991 10 1 0 -0.396241 -2.046993 1.606673 11 1 0 -0.509752 2.765488 2.423070 12 1 0 -2.690677 1.511630 2.415662 13 1 0 -2.633025 -0.961674 1.996618 14 1 0 0.728191 1.188771 4.063309 15 6 0 1.195098 1.857368 0.176308 16 6 0 -0.206527 1.370858 0.296324 17 6 0 -0.180728 -0.019218 0.059663 18 6 0 1.235774 -0.389651 -0.205417 19 8 0 2.038652 0.765268 -0.111564 20 1 0 -1.043542 2.041706 0.088191 21 1 0 -0.996497 -0.614811 -0.356806 22 8 0 1.817711 -1.427595 -0.476945 23 8 0 1.738327 2.946756 0.264516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489653 0.000000 3 C 2.519169 1.522098 0.000000 4 C 2.710562 2.518716 1.489833 0.000000 5 C 2.393710 2.889104 2.494290 1.394615 0.000000 6 C 1.394334 2.494547 2.889464 2.393885 1.396650 7 H 3.294639 2.179465 1.124046 2.154166 3.395573 8 H 2.154159 1.124057 2.180083 3.293752 3.837645 9 H 2.117952 1.126120 2.169951 3.258499 3.465934 10 H 1.102239 2.206123 3.506912 3.800692 3.396671 11 H 3.801796 3.506545 2.205414 1.102308 2.171968 12 H 3.394621 3.983635 3.471309 2.173273 1.099478 13 H 2.172901 3.471908 3.984134 3.394687 2.171069 14 H 3.258350 2.171003 1.126061 2.118185 2.974648 15 C 3.766254 3.484409 2.948545 2.833313 3.786677 16 C 2.922016 3.188747 2.832170 2.167989 2.635818 17 C 2.171800 2.835976 3.192030 2.919606 2.983777 18 C 2.829251 2.950266 3.492313 3.768995 4.182546 19 O 3.706533 3.347531 3.352824 3.712327 4.540396 20 H 3.632830 4.055957 3.512455 2.420123 2.645902 21 H 2.422263 3.515236 4.055143 3.623656 3.270863 22 O 3.371277 3.481830 4.348418 4.840418 5.165517 23 O 4.837569 4.338519 3.478512 3.377949 4.532959 6 7 8 9 10 6 C 0.000000 7 H 3.838214 0.000000 8 H 3.395376 2.291523 0.000000 9 H 2.976001 2.901640 1.800634 0.000000 10 H 2.172533 4.168925 2.488152 2.593864 0.000000 11 H 3.396824 2.489319 4.169491 4.213731 4.882557 12 H 2.170987 4.313492 4.934850 4.493549 4.310765 13 H 1.099494 4.935365 4.313295 3.811350 2.516581 14 H 3.465643 1.800740 2.903789 2.261937 4.215398 15 C 4.184057 2.418719 3.322495 4.571212 4.452228 16 C 2.986750 2.886513 3.400235 4.276789 3.665340 17 C 2.633758 3.405109 2.891530 3.889534 2.559602 18 C 3.780695 3.335427 2.422103 3.972524 2.948547 19 O 4.537362 2.766692 2.757014 4.389833 4.097542 20 H 3.282995 3.655668 4.421854 5.078107 4.409337 21 H 2.636461 4.424207 3.662818 4.438147 2.503338 22 O 4.523386 4.187827 2.705874 4.308180 3.102693 23 O 5.169251 2.697683 4.171111 5.341342 5.594220 11 12 13 14 15 11 H 0.000000 12 H 2.515680 0.000000 13 H 4.310671 2.509214 0.000000 14 H 2.590159 3.808889 4.493707 0.000000 15 C 2.962961 4.498165 5.090683 3.971624 0.000000 16 C 2.561248 3.268396 3.770888 3.885490 1.488505 17 C 3.667224 3.767502 3.264013 4.279551 2.329823 18 C 4.462142 5.089395 4.488182 4.579419 2.279575 19 O 4.113345 5.413915 5.408449 4.396160 1.409657 20 H 2.502090 2.900199 3.897286 4.434874 2.247945 21 H 4.403527 3.883114 2.887411 5.075912 3.346486 22 O 5.604384 6.109974 5.113184 5.352227 3.406665 23 O 3.121871 5.128654 6.114305 4.306009 1.220510 16 17 18 19 20 16 C 0.000000 17 C 1.410313 0.000000 18 C 2.330529 1.487940 0.000000 19 O 2.360919 2.360165 1.409702 0.000000 20 H 1.092681 2.234429 3.345593 3.342023 0.000000 21 H 2.234617 1.092547 2.248700 3.343186 2.693942 22 O 3.539325 2.503045 1.220535 2.234047 4.532351 23 O 2.503383 3.538607 3.406613 2.233947 2.930701 21 22 23 21 H 0.000000 22 O 2.931693 0.000000 23 O 4.533218 4.437456 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 1.369051 1.355844 0.140208 2 6 0 0.968092 0.754064 1.442575 3 6 0 0.972940 -0.768012 1.435795 4 6 0 1.375064 -1.354677 0.126703 5 6 0 2.308584 -0.691525 -0.669363 6 6 0 2.304669 0.705106 -0.663115 7 1 0 -0.036239 -1.156869 1.742105 8 1 0 -0.043463 1.134623 1.751501 9 1 0 1.695162 1.122070 2.219804 10 1 0 1.204638 2.441224 0.040963 11 1 0 1.222615 -2.441259 0.020961 12 1 0 2.917335 -1.242780 -1.400384 13 1 0 2.908949 1.266399 -1.390221 14 1 0 1.703027 -1.139824 2.208286 15 6 0 -1.426558 -1.139541 -0.237015 16 6 0 -0.292229 -0.704959 -1.097297 17 6 0 -0.293093 0.705353 -1.097071 18 6 0 -1.426651 1.140033 -0.236800 19 8 0 -2.077952 0.000144 0.276734 20 1 0 0.063653 -1.346219 -1.907289 21 1 0 0.068671 1.347715 -1.903394 22 8 0 -1.889579 2.218956 0.096861 23 8 0 -1.890414 -2.218499 0.095148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202561 0.8794065 0.6745452 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 470.4604498332 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000034 -0.000045 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) = -0.504140251541E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 0.000089975 0.000050870 -0.000281198 2 6 0.000033174 -0.000017322 0.000083880 3 6 0.000067981 -0.000034494 -0.000333299 4 6 -0.000005406 0.000114968 0.000312184 5 6 -0.000007892 -0.000029292 -0.000104891 6 6 -0.000054103 0.000020003 0.000035283 7 1 0.000007046 0.000025211 0.000042874 8 1 -0.000027970 0.000043264 -0.000033225 9 1 0.000024147 -0.000048228 0.000016569 10 1 -0.000041774 -0.000044679 0.000112037 11 1 0.000008502 -0.000008641 -0.000210203 12 1 0.000014525 0.000020716 0.000007205 13 1 -0.000002714 -0.000018791 0.000056416 14 1 0.000016286 -0.000071673 0.000014740 15 6 -0.000036368 0.000018098 -0.000037616 16 6 0.000036838 -0.000052813 -0.000032203 17 6 -0.000093580 -0.000035509 0.000326120 18 6 -0.000003182 0.000050955 -0.000012762 19 8 -0.000137395 0.000029664 0.000003356 20 1 0.000003804 -0.000013895 -0.000023219 21 1 0.000077723 0.000041823 -0.000191559 22 8 0.000012810 -0.000008675 0.000109404 23 8 0.000017572 -0.000031559 0.000140111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333299 RMS 0.000096892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345666 RMS 0.000073205 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 26 27 28 29 30 31 32 33 34 35 36 37 38 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 --- -0.03210 0.00180 0.00627 0.00905 0.01163 Eigenvalues --- 0.01305 0.01770 0.01902 0.01953 0.02093 Eigenvalues --- 0.02483 0.02688 0.03106 0.03449 0.03720 Eigenvalues --- 0.04477 0.05198 0.05625 0.06146 0.06508 Eigenvalues --- 0.06948 0.07549 0.08477 0.08794 0.09365 Eigenvalues --- 0.10516 0.10865 0.11278 0.11746 0.12030 Eigenvalues --- 0.12962 0.15694 0.16475 0.18129 0.19366 Eigenvalues --- 0.20517 0.23113 0.26628 0.27226 0.30190 Eigenvalues --- 0.30723 0.32123 0.33271 0.34462 0.35098 Eigenvalues --- 0.35358 0.36213 0.36912 0.37469 0.38273 Eigenvalues --- 0.38977 0.41830 0.46913 0.47717 0.50412 Eigenvalues --- 0.55815 0.61964 0.72270 0.77319 0.87644 Eigenvalues --- 1.18788 1.20260 1.55085 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D33 1 -0.36366 -0.27082 0.21546 0.20389 -0.19230 D70 D69 D25 D50 D1 1 -0.18971 -0.18467 -0.18463 -0.18174 -0.17801 RFO step: Lambda0=2.057686703D-08 Lambda=-4.40064243D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226463 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81504 0.00003 0.00000 0.00029 0.00029 2.81533 R2 2.63491 0.00007 0.00000 0.00022 0.00023 2.63513 R3 2.08293 0.00000 0.00000 0.00008 0.00008 2.08301 R4 2.87635 0.00000 0.00000 0.00030 0.00030 2.87664 R5 2.12416 -0.00002 0.00000 -0.00011 -0.00011 2.12405 R6 2.12806 0.00004 0.00000 0.00024 0.00024 2.12830 R7 2.81538 0.00004 0.00000 -0.00043 -0.00043 2.81495 R8 2.12414 0.00000 0.00000 0.00000 0.00000 2.12413 R9 2.12795 0.00000 0.00000 0.00021 0.00021 2.12816 R10 2.63544 0.00001 0.00000 0.00003 0.00003 2.63547 R11 2.08306 -0.00001 0.00000 -0.00002 -0.00002 2.08304 R12 4.09691 -0.00035 0.00000 0.00092 0.00092 4.09782 R13 4.57337 0.00004 0.00000 0.00055 0.00055 4.57392 R14 2.63929 0.00001 0.00000 -0.00005 -0.00005 2.63924 R15 2.07771 0.00000 0.00000 -0.00004 -0.00004 2.07767 R16 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R17 4.72826 0.00000 0.00000 -0.00212 -0.00212 4.72614 R18 2.81287 -0.00011 0.00000 -0.00019 -0.00019 2.81267 R19 2.66387 -0.00010 0.00000 0.00013 0.00013 2.66399 R20 2.30643 -0.00001 0.00000 0.00000 0.00000 2.30643 R21 2.66511 -0.00007 0.00000 -0.00007 -0.00007 2.66504 R22 2.06487 0.00002 0.00000 -0.00008 -0.00008 2.06479 R23 2.81180 -0.00005 0.00000 0.00029 0.00029 2.81209 R24 2.06461 -0.00001 0.00000 0.00002 0.00002 2.06463 R25 2.66395 -0.00004 0.00000 -0.00015 -0.00015 2.66380 R26 2.30648 -0.00001 0.00000 0.00002 0.00002 2.30650 A1 2.08952 0.00000 0.00000 0.00063 0.00063 2.09015 A2 2.02235 -0.00001 0.00000 -0.00046 -0.00046 2.02189 A3 2.10340 -0.00001 0.00000 -0.00065 -0.00065 2.10275 A4 1.98146 0.00000 0.00000 -0.00018 -0.00018 1.98128 A5 1.92382 -0.00001 0.00000 0.00043 0.00044 1.92425 A6 1.87299 0.00000 0.00000 0.00057 0.00057 1.87356 A7 1.92053 0.00000 0.00000 -0.00072 -0.00072 1.91980 A8 1.90478 0.00000 0.00000 0.00100 0.00100 1.90577 A9 1.85532 0.00001 0.00000 -0.00112 -0.00112 1.85420 A10 1.98073 0.00002 0.00000 -0.00003 -0.00003 1.98069 A11 1.91970 0.00001 0.00000 0.00000 0.00000 1.91970 A12 1.90624 -0.00005 0.00000 -0.00039 -0.00039 1.90585 A13 1.92362 -0.00001 0.00000 -0.00014 -0.00014 1.92348 A14 1.87315 0.00004 0.00000 -0.00001 0.00000 1.87314 A15 1.85556 -0.00001 0.00000 0.00061 0.00061 1.85617 A16 2.08862 0.00002 0.00000 -0.00037 -0.00037 2.08825 A17 2.02097 0.00007 0.00000 0.00085 0.00085 2.02182 A18 1.74213 -0.00023 0.00000 0.00130 0.00130 1.74344 A19 2.20291 -0.00023 0.00000 0.00125 0.00125 2.20416 A20 2.10197 -0.00003 0.00000 -0.00032 -0.00032 2.10165 A21 1.62083 0.00009 0.00000 -0.00049 -0.00049 1.62034 A22 1.45183 0.00009 0.00000 -0.00042 -0.00042 1.45141 A23 1.70610 0.00000 0.00000 -0.00123 -0.00123 1.70487 A24 2.06130 0.00001 0.00000 -0.00010 -0.00010 2.06120 A25 2.10799 -0.00002 0.00000 0.00014 0.00014 2.10813 A26 2.10122 0.00000 0.00000 0.00022 0.00022 2.10144 A27 2.06139 -0.00001 0.00000 -0.00005 -0.00005 2.06135 A28 2.10777 -0.00001 0.00000 -0.00038 -0.00038 2.10739 A29 2.10133 0.00001 0.00000 0.00047 0.00047 2.10180 A30 1.90364 -0.00006 0.00000 -0.00035 -0.00034 1.90330 A31 2.35323 0.00003 0.00000 0.00050 0.00050 2.35374 A32 2.02630 0.00003 0.00000 -0.00016 -0.00016 2.02614 A33 1.74393 -0.00023 0.00000 -0.00203 -0.00203 1.74190 A34 1.87556 -0.00009 0.00000 0.00018 0.00018 1.87574 A35 1.86649 0.00008 0.00000 0.00055 0.00055 1.86704 A36 2.10051 -0.00002 0.00000 -0.00023 -0.00024 2.10027 A37 2.19837 -0.00001 0.00000 0.00059 0.00059 2.19896 A38 1.86784 -0.00006 0.00000 -0.00048 -0.00048 1.86736 A39 2.19892 0.00004 0.00000 -0.00006 -0.00006 2.19886 A40 2.10272 0.00001 0.00000 -0.00093 -0.00093 2.10179 A41 1.90326 -0.00001 0.00000 0.00014 0.00014 1.90340 A42 2.35356 0.00001 0.00000 -0.00011 -0.00012 2.35345 A43 2.02636 0.00000 0.00000 -0.00003 -0.00003 2.02633 A44 1.88335 0.00004 0.00000 0.00011 0.00011 1.88346 A45 1.40648 -0.00016 0.00000 0.00031 0.00031 1.40679 D1 -0.57242 0.00001 0.00000 0.00390 0.00390 -0.56851 D2 -2.73604 0.00002 0.00000 0.00465 0.00465 -2.73139 D3 1.53384 0.00002 0.00000 0.00544 0.00544 1.53928 D4 2.95448 0.00006 0.00000 0.00535 0.00535 2.95983 D5 0.79085 0.00007 0.00000 0.00610 0.00610 0.79695 D6 -1.22245 0.00007 0.00000 0.00689 0.00689 -1.21557 D7 0.59846 0.00005 0.00000 -0.00054 -0.00054 0.59791 D8 -2.71296 0.00001 0.00000 -0.00022 -0.00022 -2.71318 D9 -2.94652 0.00000 0.00000 -0.00200 -0.00200 -2.94852 D10 0.02524 -0.00004 0.00000 -0.00168 -0.00168 0.02356 D11 -0.00214 -0.00001 0.00000 -0.00530 -0.00529 -0.00744 D12 -2.16612 -0.00001 0.00000 -0.00509 -0.00509 -2.17121 D13 2.08686 0.00002 0.00000 -0.00559 -0.00559 2.08127 D14 2.16327 -0.00002 0.00000 -0.00541 -0.00541 2.15786 D15 -0.00071 -0.00002 0.00000 -0.00520 -0.00520 -0.00592 D16 -2.03091 0.00001 0.00000 -0.00571 -0.00571 -2.03662 D17 -2.09039 -0.00001 0.00000 -0.00660 -0.00660 -2.09699 D18 2.02881 -0.00001 0.00000 -0.00639 -0.00639 2.02242 D19 -0.00138 0.00002 0.00000 -0.00690 -0.00690 -0.00828 D20 0.57651 -0.00005 0.00000 0.00410 0.00410 0.58060 D21 -2.96063 0.00008 0.00000 0.00445 0.00445 -2.95618 D22 -1.15193 -0.00002 0.00000 0.00399 0.00399 -1.14794 D23 -1.24481 -0.00002 0.00000 0.00408 0.00408 -1.24073 D24 2.73835 -0.00003 0.00000 0.00396 0.00396 2.74232 D25 -0.79878 0.00010 0.00000 0.00432 0.00432 -0.79446 D26 1.00992 -0.00001 0.00000 0.00385 0.00385 1.01378 D27 0.91704 -0.00001 0.00000 0.00394 0.00394 0.92098 D28 -1.53125 -0.00002 0.00000 0.00461 0.00461 -1.52664 D29 1.21480 0.00011 0.00000 0.00496 0.00496 1.21976 D30 3.02350 0.00000 0.00000 0.00450 0.00450 3.02800 D31 2.93062 0.00000 0.00000 0.00459 0.00459 2.93521 D32 -0.60217 0.00011 0.00000 -0.00076 -0.00075 -0.60292 D33 2.70916 0.00010 0.00000 -0.00252 -0.00252 2.70664 D34 2.95352 -0.00004 0.00000 -0.00139 -0.00139 2.95213 D35 -0.01834 -0.00005 0.00000 -0.00315 -0.00315 -0.02149 D36 1.19557 -0.00009 0.00000 0.00040 0.00040 1.19597 D37 -1.77629 -0.00011 0.00000 -0.00136 -0.00136 -1.77765 D38 1.63324 -0.00009 0.00000 0.00035 0.00035 1.63359 D39 -1.33862 -0.00010 0.00000 -0.00141 -0.00141 -1.34003 D40 -0.86724 0.00002 0.00000 -0.00074 -0.00074 -0.86799 D41 1.07732 -0.00001 0.00000 -0.00091 -0.00091 1.07641 D42 -2.97513 0.00002 0.00000 -0.00046 -0.00046 -2.97559 D43 -1.03057 -0.00001 0.00000 -0.00063 -0.00063 -1.03120 D44 1.19196 0.00003 0.00000 0.00013 0.00013 1.19209 D45 3.13652 0.00000 0.00000 -0.00004 -0.00004 3.13648 D46 0.00169 -0.00010 0.00000 -0.00100 -0.00100 0.00069 D47 -2.97073 -0.00007 0.00000 -0.00123 -0.00123 -2.97196 D48 2.97423 -0.00010 0.00000 0.00075 0.00075 2.97498 D49 0.00181 -0.00006 0.00000 0.00052 0.00052 0.00233 D50 0.80665 -0.00009 0.00000 -0.00003 -0.00003 0.80662 D51 1.93960 -0.00012 0.00000 -0.00019 -0.00019 1.93941 D52 -0.01205 0.00004 0.00000 0.00025 0.00025 -0.01180 D53 -2.67948 -0.00005 0.00000 -0.00162 -0.00162 -2.68110 D54 -1.20827 -0.00003 0.00000 -0.00062 -0.00062 -1.20888 D55 3.12327 0.00014 0.00000 -0.00018 -0.00018 3.12309 D56 0.45584 0.00004 0.00000 -0.00205 -0.00205 0.45380 D57 0.01909 -0.00003 0.00000 0.00042 0.00042 0.01951 D58 -3.11755 -0.00011 0.00000 0.00075 0.00075 -3.11680 D59 -1.85892 0.00022 0.00000 0.00121 0.00121 -1.85771 D60 1.78212 0.00024 0.00000 0.00448 0.00448 1.78660 D61 0.00047 -0.00003 0.00000 -0.00078 -0.00078 -0.00031 D62 -2.64168 -0.00002 0.00000 0.00250 0.00250 -2.63918 D63 2.63367 0.00007 0.00000 0.00094 0.00094 2.63461 D64 -0.00848 0.00008 0.00000 0.00422 0.00422 -0.00426 D65 -1.40852 0.00015 0.00000 0.00251 0.00251 -1.40602 D66 2.30303 0.00002 0.00000 0.00033 0.00033 2.30337 D67 0.01126 0.00002 0.00000 0.00106 0.00106 0.01232 D68 -3.12559 -0.00006 0.00000 0.00028 0.00028 -3.12530 D69 2.68647 0.00001 0.00000 -0.00170 -0.00170 2.68477 D70 -0.45037 -0.00007 0.00000 -0.00248 -0.00248 -0.45285 D71 -0.01879 0.00001 0.00000 -0.00091 -0.00091 -0.01970 D72 3.11905 0.00007 0.00000 -0.00029 -0.00029 3.11876 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.010939 0.001800 NO RMS Displacement 0.002265 0.001200 NO Predicted change in Energy=-2.189911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461280 -1.008659 1.972386 2 6 0 0.736431 -0.500154 2.697945 3 6 0 0.699661 0.999843 2.954682 4 6 0 -0.522183 1.663747 2.420585 5 6 0 -1.733153 0.972113 2.407077 6 6 0 -1.701677 -0.404851 2.175687 7 1 0 1.621350 1.484783 2.531837 8 1 0 1.673648 -0.771766 2.140069 9 1 0 0.787839 -1.043278 3.683238 10 1 0 -0.397939 -2.047444 1.609150 11 1 0 -0.509009 2.765968 2.420493 12 1 0 -2.690298 1.513027 2.416463 13 1 0 -2.633379 -0.961101 1.998484 14 1 0 0.724375 1.186208 4.065053 15 6 0 1.194596 1.856711 0.177340 16 6 0 -0.206992 1.369920 0.295355 17 6 0 -0.181243 -0.020229 0.059332 18 6 0 1.235723 -0.390357 -0.204549 19 8 0 2.038481 0.764426 -0.109178 20 1 0 -1.043688 2.041141 0.087344 21 1 0 -0.995842 -0.615359 -0.360110 22 8 0 1.818042 -1.428255 -0.475477 23 8 0 1.737937 2.946029 0.265740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489807 0.000000 3 C 2.519280 1.522255 0.000000 4 C 2.710414 2.518632 1.489608 0.000000 5 C 2.393757 2.889813 2.493837 1.394628 0.000000 6 C 1.394453 2.495237 2.889018 2.393800 1.396625 7 H 3.296602 2.179598 1.124043 2.153866 3.395745 8 H 2.154566 1.123999 2.179643 3.291213 3.836495 9 H 2.118611 1.126246 2.170925 3.261661 3.470704 10 H 1.102283 2.205986 3.507299 3.800895 3.396647 11 H 3.801433 3.506516 2.205774 1.102300 2.171779 12 H 3.394794 3.984295 3.470571 2.173351 1.099456 13 H 2.172776 3.472368 3.983563 3.394870 2.171329 14 H 3.256144 2.170933 1.126173 2.118071 2.972232 15 C 3.764899 3.481117 2.948357 2.831380 3.784964 16 C 2.921428 3.187423 2.833902 2.168475 2.635676 17 C 2.171449 2.834560 3.193680 2.920193 2.984137 18 C 2.828633 2.947171 3.492958 3.768409 4.182241 19 O 3.704800 3.342818 3.351879 3.710186 4.538710 20 H 3.632335 4.054903 3.513572 2.420414 2.645627 21 H 2.425073 3.516495 4.058504 3.626422 3.274296 22 O 3.370965 3.478773 4.348842 4.839866 5.165449 23 O 4.836192 4.335298 3.477939 3.375758 4.531019 6 7 8 9 10 6 C 0.000000 7 H 3.839279 0.000000 8 H 3.395396 2.290901 0.000000 9 H 2.979596 2.900268 1.799929 0.000000 10 H 2.172282 4.171991 2.490121 2.591575 0.000000 11 H 3.396540 2.488426 4.166316 4.217427 4.882577 12 H 2.171083 4.313284 4.933629 4.498539 4.310873 13 H 1.099492 4.936550 4.313511 3.814431 2.515734 14 H 3.462210 1.801239 2.905227 2.262834 4.212785 15 C 4.182876 2.421592 3.315220 4.568009 4.452940 16 C 2.986561 2.891000 3.395084 4.276794 3.666184 17 C 2.634125 3.409939 2.887022 3.888244 2.560956 18 C 3.780748 3.339561 2.415468 3.967593 2.950304 19 O 4.536143 2.769092 2.748108 4.383413 4.098220 20 H 3.282834 3.658894 4.417017 5.079230 4.410149 21 H 2.640603 4.429858 3.660810 4.439966 2.507258 22 O 4.523765 4.191470 2.700539 4.301678 3.104776 23 O 5.167905 2.698894 4.164042 5.338216 5.594774 11 12 13 14 15 11 H 0.000000 12 H 2.515531 0.000000 13 H 4.310694 2.509832 0.000000 14 H 2.592577 3.805871 4.489561 0.000000 15 C 2.959857 4.497131 5.090189 3.973033 0.000000 16 C 2.560543 3.269004 3.771162 3.887392 1.488402 17 C 3.666798 3.768593 3.264739 4.280354 2.330185 18 C 4.460642 5.089815 4.488770 4.580015 2.279659 19 O 4.110367 5.413004 5.407953 4.396473 1.409724 20 H 2.500968 2.900865 3.897823 4.436116 2.247672 21 H 4.404785 3.887231 2.892063 5.078076 3.346341 22 O 5.602974 6.110613 5.114085 5.352377 3.406737 23 O 3.118356 5.127218 6.113630 4.308022 1.220511 16 17 18 19 20 16 C 0.000000 17 C 1.410278 0.000000 18 C 2.330216 1.488093 0.000000 19 O 2.360597 2.360350 1.409624 0.000000 20 H 1.092641 2.234690 3.345609 3.341914 0.000000 21 H 2.234558 1.092557 2.248268 3.342736 2.694345 22 O 3.539030 2.503138 1.220545 2.233969 4.532436 23 O 2.503546 3.539003 3.406592 2.233895 2.930543 21 22 23 21 H 0.000000 22 O 2.931220 0.000000 23 O 4.533069 4.437363 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 1.367527 1.356713 0.140321 2 6 0 0.964116 0.754729 1.442012 3 6 0 0.973930 -0.767483 1.436333 4 6 0 1.375343 -1.353658 0.127059 5 6 0 2.308840 -0.690103 -0.668721 6 6 0 2.304429 0.706499 -0.662137 7 1 0 -0.033432 -1.159409 1.744699 8 1 0 -0.049937 1.131431 1.747243 9 1 0 1.686201 1.126732 2.222164 10 1 0 1.204643 2.442449 0.041968 11 1 0 1.222528 -2.440046 0.019939 12 1 0 2.919106 -1.241170 -1.398588 13 1 0 2.909377 1.268621 -1.388043 14 1 0 1.707148 -1.135958 2.207621 15 6 0 -1.424384 -1.140679 -0.237473 16 6 0 -0.291512 -0.704237 -1.098555 17 6 0 -0.293407 0.706040 -1.097869 18 6 0 -1.427361 1.138978 -0.236977 19 8 0 -2.076509 -0.001750 0.277207 20 1 0 0.065247 -1.345468 -1.908128 21 1 0 0.065077 1.348875 -1.905294 22 8 0 -1.891463 2.217252 0.097187 23 8 0 -1.887165 -2.220108 0.094663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201592 0.8798740 0.6748577 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 470.4922171453 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000140 -0.000471 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) = -0.504155675785E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 0.000133836 0.000055880 -0.000275775 2 6 -0.000038052 0.000027924 0.000133857 3 6 0.000161246 -0.000202539 -0.000252208 4 6 -0.000198206 0.000188033 0.000179211 5 6 -0.000074816 -0.000125546 -0.000016989 6 6 0.000074959 0.000021618 0.000037024 7 1 0.000014028 0.000004352 0.000055452 8 1 0.000003629 -0.000032957 -0.000059278 9 1 -0.000076694 0.000087431 -0.000030020 10 1 -0.000013117 0.000007492 0.000024906 11 1 0.000052030 -0.000001157 -0.000133119 12 1 0.000009364 0.000026951 -0.000064608 13 1 -0.000014712 0.000016434 0.000060725 14 1 0.000038098 -0.000034119 -0.000061935 15 6 0.000005035 -0.000110847 -0.000120448 16 6 -0.000000578 0.000135319 0.000187412 17 6 0.000046654 -0.000054075 0.000197808 18 6 -0.000014847 -0.000005117 0.000017197 19 8 -0.000082434 0.000068701 -0.000037565 20 1 -0.000035679 -0.000043330 -0.000060944 21 1 0.000019140 0.000013534 -0.000021160 22 8 0.000009870 -0.000010107 0.000071115 23 8 -0.000018753 -0.000033876 0.000169339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275775 RMS 0.000095112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418335 RMS 0.000073369 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 26 27 28 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 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 --- -0.03232 0.00197 0.00584 0.00936 0.00984 Eigenvalues --- 0.01245 0.01783 0.01939 0.01956 0.02131 Eigenvalues --- 0.02552 0.02725 0.03068 0.03508 0.03701 Eigenvalues --- 0.04483 0.05172 0.05616 0.06080 0.06507 Eigenvalues --- 0.06944 0.07521 0.08469 0.08790 0.09352 Eigenvalues --- 0.10486 0.10851 0.11279 0.11752 0.12039 Eigenvalues --- 0.12965 0.15760 0.16505 0.18129 0.19388 Eigenvalues --- 0.20498 0.22983 0.26656 0.27246 0.30123 Eigenvalues --- 0.30723 0.32103 0.33272 0.34468 0.35083 Eigenvalues --- 0.35358 0.36211 0.36912 0.37439 0.38270 Eigenvalues --- 0.38979 0.41822 0.46921 0.47657 0.50402 Eigenvalues --- 0.55808 0.61475 0.72270 0.77310 0.87518 Eigenvalues --- 1.18785 1.20261 1.54063 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D33 1 -0.37038 -0.26676 0.21940 0.20700 -0.19408 D70 D69 D50 D60 D25 1 -0.19109 -0.18249 -0.18198 0.17784 -0.17591 RFO step: Lambda0=1.523835073D-07 Lambda=-2.54911617D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284673 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81533 -0.00006 0.00000 -0.00011 -0.00011 2.81522 R2 2.63513 0.00002 0.00000 -0.00008 -0.00008 2.63506 R3 2.08301 -0.00002 0.00000 -0.00005 -0.00005 2.08296 R4 2.87664 -0.00010 0.00000 -0.00020 -0.00020 2.87644 R5 2.12405 0.00004 0.00000 0.00016 0.00016 2.12421 R6 2.12830 -0.00007 0.00000 -0.00030 -0.00030 2.12800 R7 2.81495 0.00013 0.00000 0.00022 0.00022 2.81517 R8 2.12413 -0.00001 0.00000 0.00007 0.00007 2.12420 R9 2.12816 -0.00007 0.00000 -0.00020 -0.00020 2.12796 R10 2.63547 0.00001 0.00000 -0.00010 -0.00010 2.63537 R11 2.08304 0.00002 0.00000 -0.00002 -0.00002 2.08302 R12 4.09782 -0.00042 0.00000 0.00179 0.00179 4.09962 R13 4.57392 -0.00005 0.00000 0.00366 0.00366 4.57758 R14 2.63924 -0.00006 0.00000 0.00016 0.00016 2.63940 R15 2.07767 0.00000 0.00000 0.00001 0.00001 2.07768 R16 2.07774 -0.00001 0.00000 0.00000 0.00000 2.07774 R17 4.72614 0.00003 0.00000 0.00712 0.00712 4.73327 R18 2.81267 -0.00010 0.00000 -0.00008 -0.00008 2.81259 R19 2.66399 -0.00008 0.00000 -0.00008 -0.00008 2.66391 R20 2.30643 -0.00003 0.00000 0.00001 0.00001 2.30644 R21 2.66504 0.00000 0.00000 -0.00001 -0.00001 2.66503 R22 2.06479 0.00007 0.00000 -0.00001 0.00000 2.06479 R23 2.81209 -0.00003 0.00000 0.00003 0.00003 2.81212 R24 2.06463 -0.00001 0.00000 0.00002 0.00002 2.06465 R25 2.66380 0.00000 0.00000 0.00005 0.00004 2.66385 R26 2.30650 0.00000 0.00000 -0.00001 -0.00001 2.30649 A1 2.09015 -0.00003 0.00000 -0.00053 -0.00053 2.08962 A2 2.02189 0.00001 0.00000 0.00013 0.00013 2.02202 A3 2.10275 0.00000 0.00000 0.00008 0.00008 2.10283 A4 1.98128 0.00005 0.00000 0.00015 0.00015 1.98143 A5 1.92425 -0.00008 0.00000 -0.00042 -0.00042 1.92383 A6 1.87356 0.00001 0.00000 0.00008 0.00008 1.87365 A7 1.91980 0.00002 0.00000 0.00030 0.00030 1.92010 A8 1.90577 -0.00005 0.00000 -0.00043 -0.00043 1.90534 A9 1.85420 0.00004 0.00000 0.00032 0.00032 1.85452 A10 1.98069 -0.00004 0.00000 0.00004 0.00004 1.98073 A11 1.91970 -0.00002 0.00000 -0.00018 -0.00018 1.91951 A12 1.90585 0.00002 0.00000 0.00019 0.00019 1.90604 A13 1.92348 0.00006 0.00000 0.00019 0.00019 1.92367 A14 1.87314 0.00001 0.00000 0.00005 0.00005 1.87320 A15 1.85617 -0.00003 0.00000 -0.00030 -0.00030 1.85587 A16 2.08825 0.00003 0.00000 0.00047 0.00047 2.08872 A17 2.02182 0.00002 0.00000 -0.00031 -0.00031 2.02150 A18 1.74344 -0.00022 0.00000 -0.00014 -0.00014 1.74330 A19 2.20416 -0.00020 0.00000 -0.00023 -0.00024 2.20392 A20 2.10165 0.00000 0.00000 0.00022 0.00022 2.10187 A21 1.62034 0.00002 0.00000 -0.00122 -0.00122 1.61912 A22 1.45141 0.00001 0.00000 -0.00242 -0.00242 1.44900 A23 1.70487 0.00005 0.00000 0.00045 0.00045 1.70532 A24 2.06120 -0.00004 0.00000 0.00000 0.00000 2.06120 A25 2.10813 0.00001 0.00000 0.00001 0.00001 2.10814 A26 2.10144 0.00003 0.00000 0.00001 0.00001 2.10146 A27 2.06135 0.00004 0.00000 0.00009 0.00009 2.06144 A28 2.10739 0.00000 0.00000 0.00025 0.00025 2.10764 A29 2.10180 -0.00005 0.00000 -0.00040 -0.00040 2.10140 A30 1.90330 0.00001 0.00000 0.00012 0.00012 1.90341 A31 2.35374 -0.00004 0.00000 -0.00028 -0.00028 2.35346 A32 2.02614 0.00004 0.00000 0.00016 0.00016 2.02630 A33 1.74190 -0.00010 0.00000 -0.00126 -0.00126 1.74063 A34 1.87574 -0.00017 0.00000 -0.00037 -0.00037 1.87537 A35 1.86704 0.00002 0.00000 -0.00007 -0.00007 1.86697 A36 2.10027 0.00001 0.00000 0.00045 0.00045 2.10072 A37 2.19896 0.00002 0.00000 -0.00019 -0.00019 2.19877 A38 1.86736 -0.00002 0.00000 0.00004 0.00004 1.86741 A39 2.19886 0.00001 0.00000 -0.00016 -0.00016 2.19870 A40 2.10179 0.00002 0.00000 -0.00004 -0.00004 2.10175 A41 1.90340 -0.00002 0.00000 -0.00003 -0.00003 1.90337 A42 2.35345 0.00001 0.00000 0.00006 0.00006 2.35350 A43 2.02633 0.00001 0.00000 -0.00002 -0.00002 2.02631 A44 1.88346 0.00002 0.00000 -0.00004 -0.00004 1.88342 A45 1.40679 -0.00016 0.00000 -0.00204 -0.00204 1.40475 D1 -0.56851 -0.00003 0.00000 -0.00292 -0.00292 -0.57144 D2 -2.73139 -0.00004 0.00000 -0.00310 -0.00310 -2.73449 D3 1.53928 -0.00005 0.00000 -0.00331 -0.00331 1.53597 D4 2.95983 0.00002 0.00000 -0.00208 -0.00208 2.95775 D5 0.79695 0.00001 0.00000 -0.00226 -0.00226 0.79469 D6 -1.21557 -0.00001 0.00000 -0.00247 -0.00247 -1.21803 D7 0.59791 0.00006 0.00000 0.00035 0.00035 0.59826 D8 -2.71318 0.00001 0.00000 -0.00007 -0.00007 -2.71326 D9 -2.94852 0.00001 0.00000 -0.00053 -0.00054 -2.94906 D10 0.02356 -0.00004 0.00000 -0.00096 -0.00096 0.02261 D11 -0.00744 0.00005 0.00000 0.00415 0.00415 -0.00328 D12 -2.17121 0.00002 0.00000 0.00402 0.00402 -2.16719 D13 2.08127 0.00005 0.00000 0.00438 0.00438 2.08564 D14 2.15786 0.00001 0.00000 0.00394 0.00394 2.16180 D15 -0.00592 -0.00002 0.00000 0.00381 0.00381 -0.00211 D16 -2.03662 0.00001 0.00000 0.00416 0.00416 -2.03246 D17 -2.09699 0.00004 0.00000 0.00425 0.00425 -2.09274 D18 2.02242 0.00001 0.00000 0.00412 0.00412 2.02654 D19 -0.00828 0.00004 0.00000 0.00447 0.00447 -0.00381 D20 0.58060 -0.00006 0.00000 -0.00329 -0.00329 0.57731 D21 -2.95618 0.00009 0.00000 -0.00225 -0.00225 -2.95843 D22 -1.14794 0.00004 0.00000 -0.00190 -0.00190 -1.14984 D23 -1.24073 0.00004 0.00000 0.00000 0.00000 -1.24073 D24 2.74232 -0.00007 0.00000 -0.00336 -0.00336 2.73896 D25 -0.79446 0.00009 0.00000 -0.00232 -0.00232 -0.79678 D26 1.01378 0.00003 0.00000 -0.00197 -0.00197 1.01181 D27 0.92098 0.00003 0.00000 -0.00007 -0.00007 0.92091 D28 -1.52664 -0.00007 0.00000 -0.00359 -0.00359 -1.53023 D29 1.21976 0.00009 0.00000 -0.00255 -0.00255 1.21722 D30 3.02800 0.00003 0.00000 -0.00219 -0.00219 3.02581 D31 2.93521 0.00004 0.00000 -0.00029 -0.00029 2.93491 D32 -0.60292 0.00009 0.00000 0.00076 0.00076 -0.60217 D33 2.70664 0.00013 0.00000 0.00061 0.00061 2.70725 D34 2.95213 -0.00008 0.00000 -0.00021 -0.00021 2.95191 D35 -0.02149 -0.00003 0.00000 -0.00036 -0.00036 -0.02185 D36 1.19597 -0.00015 0.00000 -0.00004 -0.00004 1.19593 D37 -1.77765 -0.00011 0.00000 -0.00019 -0.00019 -1.77784 D38 1.63359 -0.00012 0.00000 -0.00091 -0.00091 1.63269 D39 -1.34003 -0.00008 0.00000 -0.00105 -0.00105 -1.34108 D40 -0.86799 0.00004 0.00000 -0.00271 -0.00271 -0.87069 D41 1.07641 -0.00003 0.00000 -0.00341 -0.00341 1.07300 D42 -2.97559 0.00004 0.00000 -0.00288 -0.00288 -2.97848 D43 -1.03120 -0.00003 0.00000 -0.00358 -0.00358 -1.03478 D44 1.19209 0.00003 0.00000 -0.00295 -0.00295 1.18914 D45 3.13648 -0.00005 0.00000 -0.00365 -0.00365 3.13283 D46 0.00069 -0.00009 0.00000 0.00066 0.00066 0.00135 D47 -2.97196 -0.00004 0.00000 0.00101 0.00101 -2.97095 D48 2.97498 -0.00013 0.00000 0.00081 0.00081 2.97579 D49 0.00233 -0.00009 0.00000 0.00116 0.00116 0.00349 D50 0.80662 -0.00008 0.00000 0.00242 0.00241 0.80903 D51 1.93941 -0.00015 0.00000 -0.00142 -0.00141 1.93799 D52 -0.01180 0.00007 0.00000 -0.00049 -0.00049 -0.01229 D53 -2.68110 -0.00002 0.00000 -0.00076 -0.00076 -2.68186 D54 -1.20888 -0.00006 0.00000 -0.00025 -0.00025 -1.20914 D55 3.12309 0.00016 0.00000 0.00067 0.00067 3.12376 D56 0.45380 0.00007 0.00000 0.00040 0.00040 0.45420 D57 0.01951 -0.00006 0.00000 -0.00036 -0.00036 0.01915 D58 -3.11680 -0.00013 0.00000 -0.00128 -0.00128 -3.11807 D59 -1.85771 0.00012 0.00000 0.00270 0.00270 -1.85502 D60 1.78660 0.00010 0.00000 0.00301 0.00301 1.78960 D61 -0.00031 -0.00005 0.00000 0.00109 0.00109 0.00079 D62 -2.63918 -0.00007 0.00000 0.00140 0.00140 -2.63778 D63 2.63461 0.00004 0.00000 0.00161 0.00161 2.63621 D64 -0.00426 0.00002 0.00000 0.00191 0.00191 -0.00235 D65 -1.40602 0.00003 0.00000 0.00130 0.00130 -1.40472 D66 2.30337 -0.00007 0.00000 0.00089 0.00089 2.30426 D67 0.01232 0.00001 0.00000 -0.00136 -0.00136 0.01096 D68 -3.12530 -0.00004 0.00000 -0.00156 -0.00156 -3.12686 D69 2.68477 0.00003 0.00000 -0.00169 -0.00169 2.68308 D70 -0.45285 -0.00002 0.00000 -0.00189 -0.00189 -0.45474 D71 -0.01970 0.00003 0.00000 0.00105 0.00105 -0.01865 D72 3.11876 0.00007 0.00000 0.00121 0.00121 3.11996 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.009630 0.001800 NO RMS Displacement 0.002847 0.001200 NO Predicted change in Energy=-1.198267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462397 -1.008927 1.971813 2 6 0 0.735046 -0.502031 2.698824 3 6 0 0.701279 0.998281 2.953485 4 6 0 -0.520794 1.663491 2.421214 5 6 0 -1.732342 0.972979 2.407549 6 6 0 -1.702166 -0.403926 2.175126 7 1 0 1.622936 1.480945 2.527885 8 1 0 1.672508 -0.776862 2.142764 9 1 0 0.783311 -1.043461 3.685027 10 1 0 -0.399989 -2.047650 1.608320 11 1 0 -0.506382 2.765686 2.421726 12 1 0 -2.689006 1.514736 2.417747 13 1 0 -2.634561 -0.958675 1.996885 14 1 0 0.729062 1.186383 4.063384 15 6 0 1.191977 1.858892 0.175921 16 6 0 -0.208571 1.369409 0.294613 17 6 0 -0.180004 -0.020853 0.059620 18 6 0 1.237885 -0.388570 -0.202777 19 8 0 2.038168 0.768114 -0.109316 20 1 0 -1.046966 2.038508 0.086626 21 1 0 -0.993123 -0.617636 -0.360363 22 8 0 1.822582 -1.425795 -0.471135 23 8 0 1.732944 2.949423 0.264009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489751 0.000000 3 C 2.519268 1.522147 0.000000 4 C 2.710570 2.518668 1.489725 0.000000 5 C 2.393863 2.889377 2.494233 1.394576 0.000000 6 C 1.394413 2.494771 2.889390 2.393828 1.396710 7 H 3.295041 2.179396 1.124078 2.154131 3.395644 8 H 2.154274 1.124086 2.179836 3.292936 3.837324 9 H 2.118509 1.126087 2.170390 3.259678 3.467923 10 H 1.102255 2.206001 3.507130 3.801047 3.396783 11 H 3.801586 3.506551 2.205659 1.102289 2.171860 12 H 3.394926 3.983778 3.470991 2.173312 1.099459 13 H 2.172890 3.472103 3.984043 3.394676 2.171159 14 H 3.257857 2.170899 1.126068 2.118134 2.974195 15 C 3.766506 3.485367 2.948949 2.830743 3.783735 16 C 2.921285 3.189503 2.834636 2.169424 2.635058 17 C 2.170833 2.834474 3.192139 2.920664 2.985001 18 C 2.829248 2.947034 3.489025 3.766860 4.182089 19 O 3.706993 3.346199 3.349776 3.708581 4.537987 20 H 3.630773 4.056289 3.515297 2.422353 2.644196 21 H 2.423597 3.515474 4.057558 3.628197 3.276865 22 O 3.370891 3.476308 4.342982 4.837436 5.165116 23 O 4.837836 4.340123 3.479162 3.374388 4.528720 6 7 8 9 10 6 C 0.000000 7 H 3.838421 0.000000 8 H 3.395372 2.290954 0.000000 9 H 2.977649 2.901134 1.800089 0.000000 10 H 2.172271 4.169989 2.489132 2.592548 0.000000 11 H 3.396637 2.489141 4.168336 4.215309 4.882740 12 H 2.171171 4.313481 4.934556 4.495259 4.311075 13 H 1.099490 4.935584 4.313373 3.812986 2.515982 14 H 3.464890 1.800982 2.903997 2.262367 4.214388 15 C 4.182491 2.420806 3.323640 4.572142 4.455019 16 C 2.985275 2.890391 3.400087 4.277928 3.665891 17 C 2.634215 3.405631 2.888397 3.888094 2.560229 18 C 3.781343 3.331647 2.416864 3.968695 2.952160 19 O 4.536788 2.763218 2.755453 4.387882 4.101635 20 H 3.279726 3.660464 4.421487 5.079068 4.408040 21 H 2.641424 4.426035 3.660135 4.438718 2.504488 22 O 4.524463 4.181282 2.697426 4.301156 3.106551 23 O 5.166943 2.700678 4.173557 5.343060 5.597081 11 12 13 14 15 11 H 0.000000 12 H 2.515698 0.000000 13 H 4.310510 2.509552 0.000000 14 H 2.591439 3.807771 4.492844 0.000000 15 C 2.958097 4.495137 5.088908 3.972270 0.000000 16 C 2.561814 3.268237 3.768704 3.887966 1.488360 17 C 3.667542 3.770131 3.264561 4.279479 2.330085 18 C 4.458678 5.090206 4.489919 4.575971 2.279607 19 O 4.107457 5.411993 5.408538 4.393192 1.409680 20 H 2.504737 2.899096 3.892641 4.437904 2.247910 21 H 4.407245 3.891135 2.892619 5.078380 3.345961 22 O 5.600110 6.111202 5.116195 5.346132 3.406686 23 O 3.115138 5.123530 6.111562 4.307127 1.220518 16 17 18 19 20 16 C 0.000000 17 C 1.410271 0.000000 18 C 2.330262 1.488111 0.000000 19 O 2.360625 2.360359 1.409648 0.000000 20 H 1.092639 2.234574 3.345894 3.342207 0.000000 21 H 2.234472 1.092566 2.248266 3.342462 2.694031 22 O 3.539084 2.503181 1.220542 2.233971 4.532858 23 O 2.503370 3.538882 3.406637 2.233975 2.930722 21 22 23 21 H 0.000000 22 O 2.931482 0.000000 23 O 4.532681 4.437455 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 1.370598 1.355478 0.135313 2 6 0 0.967484 0.759259 1.439683 3 6 0 0.970668 -0.762884 1.438889 4 6 0 1.372101 -1.355090 0.132205 5 6 0 2.307017 -0.696700 -0.666103 6 6 0 2.305567 0.700009 -0.665051 7 1 0 -0.039051 -1.149248 1.746689 8 1 0 -0.044281 1.141699 1.745690 9 1 0 1.692977 1.130110 2.216987 10 1 0 1.210336 2.441220 0.033102 11 1 0 1.216674 -2.441515 0.029416 12 1 0 2.916260 -1.251961 -1.393646 13 1 0 2.911153 1.257586 -1.393921 14 1 0 1.700478 -1.132240 2.212829 15 6 0 -1.426147 -1.139708 -0.237291 16 6 0 -0.292366 -0.705350 -1.098156 17 6 0 -0.292710 0.704921 -1.098663 18 6 0 -1.425684 1.139899 -0.237478 19 8 0 -2.076907 0.000290 0.276629 20 1 0 0.064564 -1.347486 -1.906934 21 1 0 0.065801 1.346545 -1.907050 22 8 0 -1.887594 2.218975 0.097121 23 8 0 -1.889759 -2.218479 0.095845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200528 0.8799769 0.6749366 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 470.4955434509 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001024 -0.000022 0.000758 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504170879739E-01 A.U. after 12 cycles NFock= 11 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 0.000065375 0.000044575 -0.000172958 2 6 0.000064164 0.000000908 0.000032058 3 6 0.000093884 -0.000110715 -0.000358859 4 6 -0.000151133 0.000140152 0.000186236 5 6 0.000006100 -0.000147507 0.000015110 6 6 -0.000007423 0.000079091 0.000012781 7 1 -0.000013185 0.000028575 0.000044905 8 1 -0.000016850 0.000009507 -0.000015404 9 1 -0.000058507 -0.000007363 0.000036821 10 1 -0.000009431 -0.000008730 0.000022360 11 1 0.000034252 0.000000799 -0.000161940 12 1 0.000013192 0.000024251 -0.000078179 13 1 -0.000005511 -0.000012411 0.000073614 14 1 0.000019238 -0.000037788 0.000001482 15 6 -0.000028157 -0.000041417 -0.000011617 16 6 0.000071842 0.000067598 0.000097247 17 6 -0.000016959 -0.000017977 0.000175723 18 6 0.000001385 0.000011634 0.000007022 19 8 -0.000085861 0.000039425 -0.000033142 20 1 -0.000005074 -0.000031313 -0.000009450 21 1 0.000016066 0.000006421 -0.000041083 22 8 0.000004936 -0.000004890 0.000054992 23 8 0.000007656 -0.000032826 0.000122282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358859 RMS 0.000079254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341466 RMS 0.000058916 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 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03239 0.00203 0.00585 0.00948 0.01041 Eigenvalues --- 0.01266 0.01788 0.01936 0.01964 0.02153 Eigenvalues --- 0.02558 0.02704 0.03051 0.03472 0.03685 Eigenvalues --- 0.04486 0.05163 0.05609 0.06041 0.06516 Eigenvalues --- 0.06948 0.07516 0.08472 0.08794 0.09359 Eigenvalues --- 0.10478 0.10844 0.11282 0.11753 0.12042 Eigenvalues --- 0.12965 0.15776 0.16550 0.18134 0.19401 Eigenvalues --- 0.20500 0.22956 0.26700 0.27286 0.30108 Eigenvalues --- 0.30724 0.32098 0.33275 0.34472 0.35075 Eigenvalues --- 0.35356 0.36214 0.36911 0.37424 0.38272 Eigenvalues --- 0.38992 0.41819 0.46936 0.47638 0.50402 Eigenvalues --- 0.55817 0.61340 0.72282 0.77302 0.87465 Eigenvalues --- 1.18783 1.20261 1.53737 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D7 D70 1 -0.35638 -0.26039 0.22837 0.20734 -0.20595 D33 D69 D60 D1 D25 1 -0.19997 -0.19403 0.18763 -0.17935 -0.17885 RFO step: Lambda0=2.883893457D-08 Lambda=-1.07055135D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168027 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81522 -0.00002 0.00000 0.00001 0.00001 2.81523 R2 2.63506 0.00004 0.00000 0.00003 0.00003 2.63509 R3 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 R4 2.87644 -0.00004 0.00000 0.00000 0.00000 2.87644 R5 2.12421 -0.00001 0.00000 -0.00014 -0.00014 2.12408 R6 2.12800 0.00003 0.00000 0.00017 0.00017 2.12816 R7 2.81517 0.00003 0.00000 0.00004 0.00004 2.81521 R8 2.12420 -0.00002 0.00000 -0.00004 -0.00004 2.12416 R9 2.12796 0.00000 0.00000 0.00002 0.00002 2.12798 R10 2.63537 0.00000 0.00000 -0.00008 -0.00008 2.63529 R11 2.08302 0.00001 0.00000 0.00005 0.00005 2.08308 R12 4.09962 -0.00034 0.00000 0.00106 0.00106 4.10068 R13 4.57758 -0.00004 0.00000 0.00205 0.00205 4.57964 R14 2.63940 -0.00007 0.00000 -0.00013 -0.00013 2.63927 R15 2.07768 0.00000 0.00000 0.00002 0.00002 2.07769 R16 2.07774 0.00000 0.00000 0.00000 0.00000 2.07773 R17 4.73327 -0.00001 0.00000 0.00303 0.00303 4.73630 R18 2.81259 -0.00009 0.00000 -0.00016 -0.00016 2.81243 R19 2.66391 -0.00006 0.00000 0.00007 0.00007 2.66398 R20 2.30644 -0.00002 0.00000 0.00001 0.00001 2.30646 R21 2.66503 -0.00003 0.00000 -0.00003 -0.00003 2.66500 R22 2.06479 0.00004 0.00000 -0.00003 -0.00003 2.06476 R23 2.81212 -0.00003 0.00000 0.00011 0.00011 2.81223 R24 2.06465 0.00000 0.00000 0.00003 0.00003 2.06468 R25 2.66385 -0.00002 0.00000 -0.00006 -0.00006 2.66379 R26 2.30649 -0.00001 0.00000 0.00000 0.00000 2.30649 A1 2.08962 -0.00001 0.00000 -0.00024 -0.00024 2.08938 A2 2.02202 0.00000 0.00000 -0.00005 -0.00005 2.02197 A3 2.10283 0.00000 0.00000 0.00001 0.00001 2.10285 A4 1.98143 0.00000 0.00000 -0.00012 -0.00012 1.98131 A5 1.92383 -0.00001 0.00000 0.00016 0.00016 1.92398 A6 1.87365 -0.00001 0.00000 -0.00021 -0.00021 1.87343 A7 1.92010 0.00001 0.00000 -0.00001 -0.00001 1.92010 A8 1.90534 -0.00001 0.00000 0.00013 0.00013 1.90547 A9 1.85452 0.00002 0.00000 0.00005 0.00005 1.85457 A10 1.98073 0.00001 0.00000 0.00011 0.00011 1.98084 A11 1.91951 0.00001 0.00000 0.00007 0.00007 1.91958 A12 1.90604 -0.00002 0.00000 -0.00005 -0.00005 1.90599 A13 1.92367 0.00000 0.00000 -0.00003 -0.00003 1.92364 A14 1.87320 0.00001 0.00000 -0.00008 -0.00008 1.87312 A15 1.85587 -0.00001 0.00000 -0.00004 -0.00004 1.85583 A16 2.08872 0.00001 0.00000 0.00019 0.00019 2.08891 A17 2.02150 0.00004 0.00000 -0.00002 -0.00002 2.02148 A18 1.74330 -0.00020 0.00000 -0.00011 -0.00011 1.74319 A19 2.20392 -0.00019 0.00000 -0.00015 -0.00015 2.20377 A20 2.10187 0.00000 0.00000 0.00029 0.00029 2.10216 A21 1.61912 0.00006 0.00000 -0.00061 -0.00061 1.61851 A22 1.44900 0.00006 0.00000 -0.00139 -0.00139 1.44761 A23 1.70532 0.00002 0.00000 -0.00041 -0.00041 1.70491 A24 2.06120 0.00001 0.00000 0.00010 0.00010 2.06129 A25 2.10814 -0.00001 0.00000 -0.00005 -0.00005 2.10808 A26 2.10146 0.00000 0.00000 0.00003 0.00003 2.10149 A27 2.06144 0.00001 0.00000 -0.00003 -0.00003 2.06141 A28 2.10764 -0.00001 0.00000 0.00004 0.00004 2.10768 A29 2.10140 -0.00001 0.00000 -0.00003 -0.00003 2.10137 A30 1.90341 -0.00002 0.00000 -0.00009 -0.00009 1.90333 A31 2.35346 0.00001 0.00000 0.00012 0.00012 2.35358 A32 2.02630 0.00001 0.00000 -0.00003 -0.00003 2.02627 A33 1.74063 -0.00013 0.00000 -0.00144 -0.00144 1.73919 A34 1.87537 -0.00011 0.00000 -0.00019 -0.00018 1.87519 A35 1.86697 0.00004 0.00000 0.00016 0.00016 1.86713 A36 2.10072 0.00001 0.00000 0.00053 0.00053 2.10126 A37 2.19877 -0.00001 0.00000 -0.00024 -0.00024 2.19853 A38 1.86741 -0.00003 0.00000 -0.00011 -0.00011 1.86730 A39 2.19870 0.00001 0.00000 -0.00010 -0.00010 2.19860 A40 2.10175 0.00002 0.00000 -0.00022 -0.00022 2.10153 A41 1.90337 -0.00002 0.00000 -0.00001 -0.00001 1.90336 A42 2.35350 0.00001 0.00000 -0.00003 -0.00003 2.35348 A43 2.02631 0.00001 0.00000 0.00003 0.00003 2.02634 A44 1.88342 0.00003 0.00000 0.00005 0.00005 1.88347 A45 1.40475 -0.00014 0.00000 -0.00124 -0.00124 1.40352 D1 -0.57144 0.00000 0.00000 -0.00175 -0.00175 -0.57319 D2 -2.73449 0.00000 0.00000 -0.00178 -0.00178 -2.73627 D3 1.53597 -0.00002 0.00000 -0.00181 -0.00181 1.53416 D4 2.95775 0.00002 0.00000 -0.00101 -0.00101 2.95674 D5 0.79469 0.00002 0.00000 -0.00104 -0.00104 0.79365 D6 -1.21803 0.00001 0.00000 -0.00107 -0.00107 -1.21910 D7 0.59826 0.00004 0.00000 0.00043 0.00043 0.59869 D8 -2.71326 0.00002 0.00000 0.00029 0.00029 -2.71297 D9 -2.94906 0.00002 0.00000 -0.00036 -0.00036 -2.94942 D10 0.02261 -0.00001 0.00000 -0.00050 -0.00050 0.02210 D11 -0.00328 0.00002 0.00000 0.00228 0.00228 -0.00100 D12 -2.16719 0.00000 0.00000 0.00219 0.00219 -2.16500 D13 2.08564 0.00002 0.00000 0.00222 0.00222 2.08787 D14 2.16180 0.00000 0.00000 0.00240 0.00240 2.16420 D15 -0.00211 -0.00001 0.00000 0.00230 0.00230 0.00020 D16 -2.03246 0.00001 0.00000 0.00234 0.00234 -2.03012 D17 -2.09274 0.00003 0.00000 0.00254 0.00254 -2.09020 D18 2.02654 0.00002 0.00000 0.00244 0.00244 2.02898 D19 -0.00381 0.00004 0.00000 0.00248 0.00248 -0.00134 D20 0.57731 -0.00006 0.00000 -0.00178 -0.00178 0.57553 D21 -2.95843 0.00007 0.00000 -0.00051 -0.00051 -2.95894 D22 -1.14984 -0.00001 0.00000 -0.00105 -0.00105 -1.15088 D23 -1.24073 0.00000 0.00000 0.00019 0.00019 -1.24054 D24 2.73896 -0.00003 0.00000 -0.00164 -0.00164 2.73732 D25 -0.79678 0.00009 0.00000 -0.00036 -0.00036 -0.79715 D26 1.01181 0.00001 0.00000 -0.00090 -0.00090 1.01091 D27 0.92091 0.00002 0.00000 0.00034 0.00034 0.92125 D28 -1.53023 -0.00004 0.00000 -0.00174 -0.00174 -1.53197 D29 1.21722 0.00009 0.00000 -0.00046 -0.00046 1.21675 D30 3.02581 0.00001 0.00000 -0.00100 -0.00100 3.02481 D31 2.93491 0.00001 0.00000 0.00023 0.00023 2.93515 D32 -0.60217 0.00009 0.00000 0.00043 0.00043 -0.60173 D33 2.70725 0.00012 0.00000 -0.00008 -0.00008 2.70718 D34 2.95191 -0.00004 0.00000 -0.00083 -0.00083 2.95109 D35 -0.02185 -0.00002 0.00000 -0.00134 -0.00134 -0.02319 D36 1.19593 -0.00010 0.00000 -0.00002 -0.00002 1.19591 D37 -1.77784 -0.00008 0.00000 -0.00053 -0.00053 -1.77837 D38 1.63269 -0.00009 0.00000 -0.00056 -0.00056 1.63213 D39 -1.34108 -0.00006 0.00000 -0.00107 -0.00107 -1.34215 D40 -0.87069 0.00003 0.00000 -0.00161 -0.00161 -0.87230 D41 1.07300 0.00000 0.00000 -0.00207 -0.00207 1.07093 D42 -2.97848 0.00004 0.00000 -0.00165 -0.00165 -2.98012 D43 -1.03478 0.00001 0.00000 -0.00211 -0.00211 -1.03690 D44 1.18914 0.00002 0.00000 -0.00177 -0.00177 1.18737 D45 3.13283 -0.00001 0.00000 -0.00223 -0.00223 3.13060 D46 0.00135 -0.00008 0.00000 0.00025 0.00025 0.00160 D47 -2.97095 -0.00005 0.00000 0.00038 0.00038 -2.97057 D48 2.97579 -0.00011 0.00000 0.00075 0.00075 2.97653 D49 0.00349 -0.00008 0.00000 0.00088 0.00088 0.00437 D50 0.80903 -0.00006 0.00000 0.00183 0.00182 0.81086 D51 1.93799 -0.00009 0.00000 -0.00044 -0.00043 1.93756 D52 -0.01229 0.00006 0.00000 0.00029 0.00029 -0.01200 D53 -2.68186 -0.00001 0.00000 -0.00047 -0.00047 -2.68233 D54 -1.20914 -0.00004 0.00000 -0.00002 -0.00002 -1.20916 D55 3.12376 0.00012 0.00000 0.00070 0.00070 3.12447 D56 0.45420 0.00005 0.00000 -0.00005 -0.00005 0.45415 D57 0.01915 -0.00005 0.00000 -0.00050 -0.00050 0.01865 D58 -3.11807 -0.00009 0.00000 -0.00083 -0.00083 -3.11890 D59 -1.85502 0.00012 0.00000 0.00166 0.00166 -1.85336 D60 1.78960 0.00011 0.00000 0.00258 0.00258 1.79218 D61 0.00079 -0.00005 0.00000 0.00003 0.00003 0.00082 D62 -2.63778 -0.00005 0.00000 0.00095 0.00095 -2.63683 D63 2.63621 0.00003 0.00000 0.00112 0.00112 2.63734 D64 -0.00235 0.00003 0.00000 0.00204 0.00204 -0.00031 D65 -1.40472 0.00008 0.00000 0.00178 0.00178 -1.40294 D66 2.30426 -0.00003 0.00000 0.00069 0.00069 2.30495 D67 0.01096 0.00002 0.00000 -0.00034 -0.00034 0.01063 D68 -3.12686 -0.00003 0.00000 -0.00054 -0.00054 -3.12741 D69 2.68308 0.00003 0.00000 -0.00116 -0.00116 2.68193 D70 -0.45474 -0.00002 0.00000 -0.00136 -0.00136 -0.45611 D71 -0.01865 0.00001 0.00000 0.00052 0.00052 -0.01814 D72 3.11996 0.00005 0.00000 0.00068 0.00068 3.12064 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.005430 0.001800 NO RMS Displacement 0.001680 0.001200 NO Predicted change in Energy=-5.208298D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463181 -1.008974 1.971505 2 6 0 0.734336 -0.503136 2.699142 3 6 0 0.702250 0.997436 2.952493 4 6 0 -0.519927 1.663403 2.421346 5 6 0 -1.731807 0.973555 2.407870 6 6 0 -1.702564 -0.403237 2.175083 7 1 0 1.623753 1.478941 2.525311 8 1 0 1.671935 -0.779622 2.144281 9 1 0 0.780784 -1.043963 3.685863 10 1 0 -0.401445 -2.047752 1.608050 11 1 0 -0.504608 2.765614 2.421372 12 1 0 -2.688161 1.515860 2.418996 13 1 0 -2.635349 -0.957268 1.996650 14 1 0 0.731660 1.186461 4.062201 15 6 0 1.190340 1.860152 0.175764 16 6 0 -0.209559 1.368953 0.293950 17 6 0 -0.179306 -0.021375 0.059662 18 6 0 1.239231 -0.387487 -0.201800 19 8 0 2.037955 0.770283 -0.108897 20 1 0 -1.049077 2.036632 0.086018 21 1 0 -0.991317 -0.619068 -0.361216 22 8 0 1.825386 -1.424220 -0.468885 23 8 0 1.730071 2.951274 0.264189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489756 0.000000 3 C 2.519175 1.522147 0.000000 4 C 2.710568 2.518777 1.489746 0.000000 5 C 2.393794 2.889173 2.494357 1.394535 0.000000 6 C 1.394429 2.494614 2.889529 2.393801 1.396640 7 H 3.294195 2.179429 1.124056 2.154112 3.395437 8 H 2.154338 1.124013 2.179777 3.293842 3.837782 9 H 2.118418 1.126175 2.170554 3.258939 3.466520 10 H 1.102257 2.205973 3.506969 3.801074 3.396744 11 H 3.801527 3.506689 2.205686 1.102317 2.172021 12 H 3.394933 3.983505 3.471061 2.173250 1.099469 13 H 2.172928 3.471960 3.984227 3.394598 2.171075 14 H 3.258618 2.170870 1.126076 2.118100 2.975031 15 C 3.767054 3.487191 2.948344 2.829551 3.782498 16 C 2.921139 3.190705 2.835008 2.169987 2.634813 17 C 2.170502 2.834376 3.191173 2.920968 2.985670 18 C 2.829790 2.946822 3.486535 3.765858 4.182091 19 O 3.708033 3.347551 3.347808 3.707095 4.537240 20 H 3.629608 4.057019 3.516213 2.423440 2.643341 21 H 2.423333 3.515268 4.057329 3.629674 3.279117 22 O 3.371272 3.474936 4.339548 4.836047 5.165140 23 O 4.838269 4.342054 3.478632 3.372600 4.526736 6 7 8 9 10 6 C 0.000000 7 H 3.837922 0.000000 8 H 3.395564 2.290985 0.000000 9 H 2.976576 2.902158 1.800139 0.000000 10 H 2.172295 4.168976 2.488896 2.592791 0.000000 11 H 3.396671 2.489228 4.169271 4.214742 4.882686 12 H 2.171136 4.313383 4.935093 4.493464 4.311152 13 H 1.099488 4.935033 4.313472 3.811944 2.516046 14 H 3.466093 1.800946 2.903104 2.262484 4.215082 15 C 4.181997 2.419409 3.327973 4.574102 4.456112 16 C 2.984692 2.890000 3.402957 4.278786 3.665727 17 C 2.634605 3.403145 2.889233 3.888031 2.559893 18 C 3.782061 3.326943 2.417664 3.969264 2.953618 19 O 4.537092 2.759133 2.759165 4.390008 4.103645 20 H 3.277836 3.661310 4.423985 5.079108 4.406609 21 H 2.642966 4.424056 3.660083 4.438437 2.503417 22 O 4.525418 4.175429 2.695866 4.300897 3.108252 23 O 5.165971 2.700323 4.178243 5.345177 5.598177 11 12 13 14 15 11 H 0.000000 12 H 2.515908 0.000000 13 H 4.310487 2.509488 0.000000 14 H 2.591216 3.808386 4.494310 0.000000 15 C 2.955583 4.493706 5.088160 3.970974 0.000000 16 C 2.561960 3.268160 3.767618 3.888304 1.488274 17 C 3.667534 3.771459 3.264960 4.278907 2.330140 18 C 4.456911 5.090748 4.491125 4.573472 2.279655 19 O 4.104661 5.411313 5.409023 4.390634 1.409715 20 H 2.506340 2.898377 3.889758 4.438901 2.248152 21 H 4.408600 3.894455 2.894262 5.078898 3.345818 22 O 5.597961 6.111959 5.118111 5.342530 3.406751 23 O 3.111543 5.120975 6.110239 4.305378 1.220524 16 17 18 19 20 16 C 0.000000 17 C 1.410255 0.000000 18 C 2.330203 1.488169 0.000000 19 O 2.360510 2.360377 1.409617 0.000000 20 H 1.092622 2.234411 3.345975 3.342364 0.000000 21 H 2.234416 1.092583 2.248197 3.342222 2.693714 22 O 3.539030 2.503223 1.220544 2.233969 4.532985 23 O 2.503356 3.538954 3.406670 2.233990 2.931207 21 22 23 21 H 0.000000 22 O 2.931498 0.000000 23 O 4.532596 4.437503 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 1.372096 1.354942 0.132719 2 6 0 0.968805 0.761882 1.438479 3 6 0 0.968440 -0.760265 1.440086 4 6 0 1.370222 -1.355625 0.134919 5 6 0 2.306118 -0.699925 -0.664384 6 6 0 2.306359 0.696713 -0.666230 7 1 0 -0.042514 -1.143852 1.747224 8 1 0 -0.041677 1.147132 1.744933 9 1 0 1.696117 1.132433 2.214352 10 1 0 1.213364 2.440720 0.028512 11 1 0 1.212816 -2.441963 0.033949 12 1 0 2.915281 -1.257468 -1.390261 13 1 0 2.912590 1.252011 -1.396300 14 1 0 1.696416 -1.130051 2.215558 15 6 0 -1.426399 -1.139492 -0.237313 16 6 0 -0.292699 -0.705618 -1.098380 17 6 0 -0.292416 0.704637 -1.099183 18 6 0 -1.425099 1.140162 -0.237791 19 8 0 -2.076877 0.000875 0.276243 20 1 0 0.064741 -1.347861 -1.906825 21 1 0 0.065499 1.345853 -1.908179 22 8 0 -1.886245 2.219475 0.097104 23 8 0 -1.890027 -2.218027 0.096591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200089 0.8801418 0.6750429 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 470.5058779710 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000524 0.000035 0.000306 Ang= 0.07 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) = -0.504178041899E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068951 0.000007537 -0.000154087 2 6 0.000031412 0.000004765 0.000069255 3 6 0.000051991 -0.000103096 -0.000314379 4 6 -0.000121705 0.000135700 0.000127281 5 6 -0.000010687 -0.000045907 0.000081878 6 6 0.000000169 -0.000000504 -0.000030899 7 1 0.000005401 0.000030176 0.000050497 8 1 0.000007200 -0.000000935 -0.000041759 9 1 -0.000049417 0.000029425 -0.000001219 10 1 -0.000012852 -0.000005552 0.000015595 11 1 0.000015560 -0.000023736 -0.000137593 12 1 0.000013533 0.000025735 -0.000102252 13 1 -0.000005062 -0.000019330 0.000079225 14 1 0.000021957 -0.000039405 0.000000739 15 6 -0.000012586 -0.000047353 -0.000043183 16 6 0.000058535 0.000049642 0.000124029 17 6 -0.000012387 -0.000012104 0.000130205 18 6 -0.000011458 0.000001106 0.000031553 19 8 -0.000066385 0.000050532 -0.000022461 20 1 0.000016710 -0.000007002 0.000005495 21 1 0.000008328 0.000002493 -0.000016349 22 8 0.000002599 0.000004355 0.000042697 23 8 0.000000194 -0.000036541 0.000105732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314379 RMS 0.000068214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323619 RMS 0.000054671 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 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 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 --- -0.03155 0.00222 0.00557 0.00947 0.01056 Eigenvalues --- 0.01294 0.01796 0.01939 0.01962 0.02174 Eigenvalues --- 0.02543 0.02693 0.03038 0.03485 0.03675 Eigenvalues --- 0.04476 0.05150 0.05599 0.06021 0.06515 Eigenvalues --- 0.06946 0.07513 0.08446 0.08799 0.09362 Eigenvalues --- 0.10465 0.10833 0.11277 0.11749 0.12048 Eigenvalues --- 0.12966 0.15792 0.16585 0.18130 0.19411 Eigenvalues --- 0.20496 0.22916 0.26722 0.27316 0.30089 Eigenvalues --- 0.30725 0.32094 0.33274 0.34469 0.35070 Eigenvalues --- 0.35352 0.36215 0.36907 0.37407 0.38272 Eigenvalues --- 0.38996 0.41813 0.46925 0.47612 0.50398 Eigenvalues --- 0.55813 0.61159 0.72289 0.77284 0.87383 Eigenvalues --- 1.18781 1.20262 1.53154 Eigenvectors required to have negative eigenvalues: R12 D63 D62 D70 D7 1 -0.34840 -0.25364 0.23591 -0.21224 0.20894 D33 D69 D60 D1 D25 1 -0.20553 -0.20013 0.19968 -0.18534 -0.18403 RFO step: Lambda0=9.076732352D-09 Lambda=-8.89273553D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157235 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81523 -0.00001 0.00000 0.00003 0.00003 2.81526 R2 2.63509 0.00004 0.00000 0.00005 0.00005 2.63514 R3 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08294 R4 2.87644 -0.00004 0.00000 0.00000 0.00000 2.87644 R5 2.12408 0.00003 0.00000 0.00013 0.00013 2.12420 R6 2.12816 -0.00002 0.00000 -0.00022 -0.00022 2.12794 R7 2.81521 0.00002 0.00000 -0.00020 -0.00020 2.81501 R8 2.12416 0.00000 0.00000 0.00003 0.00003 2.12418 R9 2.12798 -0.00001 0.00000 0.00012 0.00012 2.12810 R10 2.63529 0.00000 0.00000 -0.00007 -0.00007 2.63522 R11 2.08308 0.00000 0.00000 -0.00008 -0.00008 2.08300 R12 4.10068 -0.00032 0.00000 0.00100 0.00100 4.10168 R13 4.57964 -0.00005 0.00000 0.00166 0.00166 4.58130 R14 2.63927 0.00003 0.00000 0.00022 0.00022 2.63949 R15 2.07769 0.00000 0.00000 -0.00001 -0.00001 2.07769 R16 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R17 4.73630 -0.00002 0.00000 0.00271 0.00271 4.73901 R18 2.81243 -0.00008 0.00000 -0.00007 -0.00007 2.81236 R19 2.66398 -0.00007 0.00000 -0.00010 -0.00010 2.66388 R20 2.30646 -0.00002 0.00000 0.00001 0.00001 2.30646 R21 2.66500 -0.00003 0.00000 -0.00005 -0.00005 2.66494 R22 2.06476 0.00004 0.00000 -0.00006 -0.00006 2.06470 R23 2.81223 -0.00003 0.00000 0.00007 0.00007 2.81230 R24 2.06468 0.00000 0.00000 0.00003 0.00003 2.06472 R25 2.66379 0.00000 0.00000 0.00008 0.00008 2.66387 R26 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30648 A1 2.08938 -0.00002 0.00000 -0.00039 -0.00039 2.08899 A2 2.02197 0.00001 0.00000 0.00008 0.00008 2.02205 A3 2.10285 0.00000 0.00000 -0.00003 -0.00003 2.10282 A4 1.98131 0.00002 0.00000 0.00005 0.00005 1.98136 A5 1.92398 -0.00003 0.00000 -0.00007 -0.00007 1.92391 A6 1.87343 0.00000 0.00000 -0.00004 -0.00004 1.87339 A7 1.92010 0.00001 0.00000 0.00007 0.00007 1.92017 A8 1.90547 -0.00003 0.00000 -0.00027 -0.00027 1.90520 A9 1.85457 0.00003 0.00000 0.00028 0.00028 1.85485 A10 1.98084 0.00001 0.00000 0.00011 0.00010 1.98094 A11 1.91958 0.00000 0.00000 0.00027 0.00027 1.91985 A12 1.90599 -0.00002 0.00000 -0.00036 -0.00036 1.90563 A13 1.92364 0.00000 0.00000 0.00037 0.00037 1.92402 A14 1.87312 0.00001 0.00000 0.00000 0.00000 1.87312 A15 1.85583 -0.00001 0.00000 -0.00044 -0.00044 1.85540 A16 2.08891 0.00001 0.00000 0.00033 0.00033 2.08924 A17 2.02148 0.00003 0.00000 -0.00010 -0.00010 2.02138 A18 1.74319 -0.00019 0.00000 -0.00026 -0.00026 1.74293 A19 2.20377 -0.00018 0.00000 -0.00032 -0.00032 2.20346 A20 2.10216 0.00000 0.00000 0.00026 0.00026 2.10242 A21 1.61851 0.00005 0.00000 -0.00079 -0.00079 1.61772 A22 1.44761 0.00006 0.00000 -0.00136 -0.00136 1.44625 A23 1.70491 0.00003 0.00000 -0.00015 -0.00015 1.70477 A24 2.06129 -0.00001 0.00000 0.00005 0.00005 2.06134 A25 2.10808 -0.00001 0.00000 -0.00017 -0.00017 2.10791 A26 2.10149 0.00001 0.00000 0.00008 0.00008 2.10157 A27 2.06141 0.00001 0.00000 0.00001 0.00001 2.06142 A28 2.10768 -0.00001 0.00000 -0.00001 -0.00001 2.10767 A29 2.10137 0.00000 0.00000 0.00006 0.00006 2.10142 A30 1.90333 -0.00001 0.00000 0.00003 0.00003 1.90336 A31 2.35358 0.00000 0.00000 -0.00013 -0.00013 2.35345 A32 2.02627 0.00001 0.00000 0.00010 0.00010 2.02637 A33 1.73919 -0.00009 0.00000 -0.00106 -0.00106 1.73814 A34 1.87519 -0.00012 0.00000 -0.00016 -0.00016 1.87503 A35 1.86713 0.00004 0.00000 0.00003 0.00003 1.86716 A36 2.10126 -0.00001 0.00000 0.00003 0.00003 2.10128 A37 2.19853 0.00000 0.00000 0.00028 0.00028 2.19881 A38 1.86730 -0.00003 0.00000 -0.00001 -0.00001 1.86728 A39 2.19860 0.00001 0.00000 -0.00027 -0.00027 2.19833 A40 2.10153 0.00002 0.00000 -0.00011 -0.00012 2.10142 A41 1.90336 -0.00001 0.00000 -0.00005 -0.00005 1.90332 A42 2.35348 0.00001 0.00000 0.00010 0.00010 2.35357 A43 2.02634 0.00000 0.00000 -0.00005 -0.00005 2.02629 A44 1.88347 0.00001 0.00000 0.00000 0.00000 1.88347 A45 1.40352 -0.00012 0.00000 -0.00092 -0.00092 1.40259 D1 -0.57319 0.00000 0.00000 -0.00170 -0.00170 -0.57489 D2 -2.73627 0.00000 0.00000 -0.00177 -0.00177 -2.73805 D3 1.53416 -0.00002 0.00000 -0.00204 -0.00204 1.53212 D4 2.95674 0.00002 0.00000 -0.00078 -0.00078 2.95596 D5 0.79365 0.00002 0.00000 -0.00085 -0.00085 0.79281 D6 -1.21910 0.00000 0.00000 -0.00111 -0.00111 -1.22021 D7 0.59869 0.00003 0.00000 0.00042 0.00042 0.59912 D8 -2.71297 0.00001 0.00000 0.00079 0.00079 -2.71217 D9 -2.94942 0.00001 0.00000 -0.00052 -0.00052 -2.94995 D10 0.02210 -0.00001 0.00000 -0.00015 -0.00015 0.02195 D11 -0.00100 0.00001 0.00000 0.00235 0.00235 0.00135 D12 -2.16500 0.00000 0.00000 0.00157 0.00157 -2.16343 D13 2.08787 0.00002 0.00000 0.00216 0.00216 2.09003 D14 2.16420 0.00000 0.00000 0.00234 0.00234 2.16654 D15 0.00020 -0.00002 0.00000 0.00157 0.00157 0.00176 D16 -2.03012 0.00001 0.00000 0.00215 0.00215 -2.02797 D17 -2.09020 0.00002 0.00000 0.00256 0.00256 -2.08764 D18 2.02898 0.00001 0.00000 0.00178 0.00178 2.03077 D19 -0.00134 0.00003 0.00000 0.00237 0.00237 0.00103 D20 0.57553 -0.00004 0.00000 -0.00197 -0.00197 0.57356 D21 -2.95894 0.00007 0.00000 -0.00062 -0.00062 -2.95956 D22 -1.15088 0.00001 0.00000 -0.00096 -0.00096 -1.15185 D23 -1.24054 0.00000 0.00000 -0.00004 -0.00004 -1.24058 D24 2.73732 -0.00003 0.00000 -0.00125 -0.00125 2.73607 D25 -0.79715 0.00008 0.00000 0.00010 0.00010 -0.79705 D26 1.01091 0.00002 0.00000 -0.00024 -0.00024 1.01067 D27 0.92125 0.00002 0.00000 0.00068 0.00068 0.92193 D28 -1.53197 -0.00004 0.00000 -0.00157 -0.00157 -1.53354 D29 1.21675 0.00008 0.00000 -0.00023 -0.00023 1.21652 D30 3.02481 0.00002 0.00000 -0.00057 -0.00057 3.02424 D31 2.93515 0.00001 0.00000 0.00035 0.00035 2.93550 D32 -0.60173 0.00009 0.00000 0.00074 0.00074 -0.60100 D33 2.70718 0.00012 0.00000 0.00104 0.00104 2.70822 D34 2.95109 -0.00004 0.00000 -0.00059 -0.00059 2.95049 D35 -0.02319 0.00000 0.00000 -0.00029 -0.00029 -0.02348 D36 1.19591 -0.00010 0.00000 0.00002 0.00002 1.19592 D37 -1.77837 -0.00007 0.00000 0.00032 0.00032 -1.77805 D38 1.63213 -0.00008 0.00000 -0.00039 -0.00039 1.63173 D39 -1.34215 -0.00005 0.00000 -0.00009 -0.00009 -1.34224 D40 -0.87230 0.00003 0.00000 -0.00155 -0.00155 -0.87386 D41 1.07093 0.00000 0.00000 -0.00200 -0.00200 1.06893 D42 -2.98012 0.00004 0.00000 -0.00167 -0.00167 -2.98179 D43 -1.03690 0.00001 0.00000 -0.00211 -0.00211 -1.03901 D44 1.18737 0.00002 0.00000 -0.00177 -0.00177 1.18561 D45 3.13060 -0.00001 0.00000 -0.00221 -0.00221 3.12839 D46 0.00160 -0.00007 0.00000 -0.00002 -0.00002 0.00158 D47 -2.97057 -0.00006 0.00000 -0.00038 -0.00038 -2.97095 D48 2.97653 -0.00011 0.00000 -0.00035 -0.00035 2.97619 D49 0.00437 -0.00009 0.00000 -0.00071 -0.00071 0.00366 D50 0.81086 -0.00007 0.00000 0.00138 0.00138 0.81224 D51 1.93756 -0.00010 0.00000 -0.00077 -0.00077 1.93679 D52 -0.01200 0.00005 0.00000 -0.00019 -0.00019 -0.01219 D53 -2.68233 -0.00002 0.00000 -0.00090 -0.00090 -2.68322 D54 -1.20916 -0.00004 0.00000 -0.00004 -0.00004 -1.20919 D55 3.12447 0.00011 0.00000 0.00055 0.00055 3.12501 D56 0.45415 0.00004 0.00000 -0.00016 -0.00016 0.45398 D57 0.01865 -0.00004 0.00000 -0.00018 -0.00018 0.01847 D58 -3.11890 -0.00009 0.00000 -0.00076 -0.00076 -3.11966 D59 -1.85336 0.00010 0.00000 0.00170 0.00170 -1.85166 D60 1.79218 0.00009 0.00000 0.00253 0.00253 1.79471 D61 0.00082 -0.00004 0.00000 0.00046 0.00046 0.00128 D62 -2.63683 -0.00005 0.00000 0.00129 0.00129 -2.63554 D63 2.63734 0.00003 0.00000 0.00113 0.00113 2.63846 D64 -0.00031 0.00002 0.00000 0.00195 0.00195 0.00165 D65 -1.40294 0.00004 0.00000 0.00132 0.00132 -1.40162 D66 2.30495 -0.00005 0.00000 0.00055 0.00055 2.30551 D67 0.01063 0.00001 0.00000 -0.00059 -0.00059 0.01003 D68 -3.12741 -0.00002 0.00000 -0.00077 -0.00077 -3.12818 D69 2.68193 0.00002 0.00000 -0.00142 -0.00142 2.68050 D70 -0.45611 -0.00001 0.00000 -0.00160 -0.00160 -0.45771 D71 -0.01814 0.00002 0.00000 0.00047 0.00047 -0.01767 D72 3.12064 0.00004 0.00000 0.00061 0.00061 3.12126 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005666 0.001800 NO RMS Displacement 0.001573 0.001200 NO Predicted change in Energy=-4.400404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463877 -1.009110 1.970925 2 6 0 0.733624 -0.504138 2.699218 3 6 0 0.703165 0.996652 2.951459 4 6 0 -0.519093 1.663324 2.421683 5 6 0 -1.731315 0.974147 2.408137 6 6 0 -1.702900 -0.402703 2.174889 7 1 0 1.624746 1.477222 2.523357 8 1 0 1.671385 -0.782264 2.145317 9 1 0 0.778340 -1.043992 3.686417 10 1 0 -0.402840 -2.047962 1.607605 11 1 0 -0.502891 2.765480 2.421503 12 1 0 -2.687281 1.517127 2.419274 13 1 0 -2.636022 -0.956248 1.996753 14 1 0 0.734173 1.186108 4.061115 15 6 0 1.188722 1.861283 0.175302 16 6 0 -0.210573 1.368494 0.293532 17 6 0 -0.178683 -0.021883 0.059915 18 6 0 1.240443 -0.386574 -0.200555 19 8 0 2.037707 0.772317 -0.108475 20 1 0 -1.050860 2.035226 0.085825 21 1 0 -0.989724 -0.620293 -0.361860 22 8 0 1.828077 -1.422838 -0.466167 23 8 0 1.727073 2.953089 0.263777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489770 0.000000 3 C 2.519228 1.522144 0.000000 4 C 2.710744 2.518773 1.489640 0.000000 5 C 2.393921 2.888940 2.494473 1.394500 0.000000 6 C 1.394456 2.494365 2.889706 2.393904 1.396756 7 H 3.293839 2.179637 1.124070 2.154302 3.395512 8 H 2.154348 1.124080 2.179875 3.294764 3.838283 9 H 2.118309 1.126057 2.170263 3.257675 3.464859 10 H 1.102244 2.206028 3.506974 3.801300 3.396887 11 H 3.801588 3.506637 2.205489 1.102276 2.172114 12 H 3.395058 3.983274 3.471201 2.173112 1.099465 13 H 2.172942 3.471653 3.984401 3.394718 2.171211 14 H 3.259325 2.170645 1.126140 2.118054 2.975886 15 C 3.767559 3.488909 2.947949 2.828789 3.781425 16 C 2.920756 3.191487 2.835095 2.170516 2.634335 17 C 2.169772 2.833865 3.189999 2.921258 2.986116 18 C 2.829767 2.946077 3.483845 3.764861 4.181887 19 O 3.708815 3.348599 3.345823 3.705782 4.536474 20 H 3.628517 4.057410 3.516689 2.424319 2.642356 21 H 2.422722 3.514772 4.056904 3.631048 3.281018 22 O 3.371000 3.472967 4.335843 4.834592 5.164923 23 O 4.838763 4.344045 3.478458 3.371248 4.524924 6 7 8 9 10 6 C 0.000000 7 H 3.837809 0.000000 8 H 3.395694 2.291368 0.000000 9 H 2.975318 2.902694 1.800283 0.000000 10 H 2.172290 4.168529 2.488682 2.593184 0.000000 11 H 3.396797 2.489342 4.170161 4.213507 4.882793 12 H 2.171285 4.313468 4.935608 4.491716 4.311304 13 H 1.099483 4.934900 4.313479 3.810582 2.516025 14 H 3.467203 1.800713 2.902264 2.261791 4.215652 15 C 4.181562 2.418881 3.332006 4.575693 4.457215 16 C 2.983905 2.890042 3.405383 4.278985 3.665506 17 C 2.634649 3.401209 2.889608 3.887431 2.559411 18 C 3.782362 3.322819 2.417726 3.969167 2.954663 19 O 4.537242 2.755716 2.762335 4.391605 4.105506 20 H 3.276102 3.662213 4.426102 5.078565 4.405471 21 H 2.644062 4.422613 3.659738 4.437806 2.502293 22 O 4.525887 4.170006 2.693463 4.299934 3.109389 23 O 5.165114 2.700806 4.182840 5.347075 5.599367 11 12 13 14 15 11 H 0.000000 12 H 2.515939 0.000000 13 H 4.310676 2.509729 0.000000 14 H 2.590960 3.809405 4.495498 0.000000 15 C 2.953734 4.491910 5.087714 3.970141 0.000000 16 C 2.562281 3.267255 3.766722 3.888508 1.488236 17 C 3.667643 3.772028 3.265409 4.278102 2.330113 18 C 4.455317 5.090638 4.492179 4.570719 2.279651 19 O 4.102211 5.410155 5.409591 4.388156 1.409665 20 H 2.507774 2.896772 3.887584 4.439626 2.248108 21 H 4.409941 3.896790 2.895897 5.079136 3.345503 22 O 5.595897 6.112089 5.119753 5.338494 3.406716 23 O 3.108652 5.118073 6.109232 4.304398 1.220528 16 17 18 19 20 16 C 0.000000 17 C 1.410228 0.000000 18 C 2.330200 1.488207 0.000000 19 O 2.360466 2.360401 1.409658 0.000000 20 H 1.092591 2.234516 3.346221 3.342445 0.000000 21 H 2.234253 1.092601 2.248174 3.341991 2.693685 22 O 3.539035 2.503302 1.220536 2.233963 4.533341 23 O 2.503257 3.538915 3.406723 2.234017 2.931049 21 22 23 21 H 0.000000 22 O 2.931717 0.000000 23 O 4.532269 4.437539 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 1.373443 1.354393 0.129899 2 6 0 0.969961 0.764493 1.437046 3 6 0 0.966106 -0.757640 1.441349 4 6 0 1.368380 -1.356334 0.137981 5 6 0 2.305149 -0.703469 -0.662557 6 6 0 2.307073 0.693277 -0.667453 7 1 0 -0.045849 -1.138657 1.748444 8 1 0 -0.039398 1.152697 1.743718 9 1 0 1.698965 1.134420 2.211456 10 1 0 1.216421 2.440205 0.023608 11 1 0 1.209128 -2.442558 0.039147 12 1 0 2.913489 -1.263401 -1.387279 13 1 0 2.914345 1.246303 -1.398374 14 1 0 1.692382 -1.127350 2.218543 15 6 0 -1.426963 -1.139064 -0.237382 16 6 0 -0.292890 -0.706085 -1.098342 17 6 0 -0.291858 0.704142 -1.099677 18 6 0 -1.424129 1.140584 -0.238143 19 8 0 -2.076826 0.001745 0.275831 20 1 0 0.064835 -1.349052 -1.906044 21 1 0 0.065604 1.344631 -1.909474 22 8 0 -1.884306 2.220206 0.097061 23 8 0 -1.890812 -2.217328 0.097101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199854 0.8803778 0.6751711 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 470.5217475930 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000560 0.000053 0.000366 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504183011124E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051669 0.000040651 -0.000097207 2 6 0.000088697 0.000028045 -0.000030804 3 6 0.000087183 -0.000130019 -0.000176490 4 6 -0.000128854 0.000112623 0.000017067 5 6 0.000004965 -0.000160862 0.000058768 6 6 -0.000028042 0.000114125 0.000008519 7 1 -0.000020253 0.000017456 0.000016214 8 1 -0.000023491 0.000013519 -0.000005426 9 1 -0.000029447 -0.000029775 0.000048338 10 1 -0.000005411 -0.000008692 0.000007445 11 1 -0.000009374 0.000005672 -0.000126462 12 1 0.000003207 0.000008325 -0.000085607 13 1 -0.000007013 -0.000004048 0.000063413 14 1 0.000009593 -0.000027592 -0.000011598 15 6 -0.000031463 -0.000023565 0.000009847 16 6 0.000121609 0.000091026 0.000119989 17 6 -0.000057805 -0.000042433 0.000090705 18 6 0.000005538 0.000039668 0.000024301 19 8 -0.000054374 0.000006262 -0.000034419 20 1 0.000004140 -0.000015451 0.000005814 21 1 0.000005713 -0.000012066 -0.000009490 22 8 -0.000003573 0.000001569 0.000029927 23 8 0.000016785 -0.000024438 0.000077156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176490 RMS 0.000060624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269807 RMS 0.000046200 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 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03012 0.00202 0.00612 0.00917 0.01067 Eigenvalues --- 0.01271 0.01797 0.01948 0.01959 0.02171 Eigenvalues --- 0.02493 0.02662 0.03025 0.03376 0.03693 Eigenvalues --- 0.04469 0.05168 0.05591 0.06002 0.06526 Eigenvalues --- 0.06951 0.07512 0.08435 0.08803 0.09360 Eigenvalues --- 0.10455 0.10819 0.11275 0.11743 0.12056 Eigenvalues --- 0.12969 0.15792 0.16611 0.18117 0.19419 Eigenvalues --- 0.20485 0.22875 0.26742 0.27349 0.30070 Eigenvalues --- 0.30727 0.32093 0.33267 0.34458 0.35066 Eigenvalues --- 0.35350 0.36217 0.36900 0.37382 0.38272 Eigenvalues --- 0.39003 0.41805 0.46937 0.47599 0.50391 Eigenvalues --- 0.55794 0.60908 0.72297 0.77259 0.87246 Eigenvalues --- 1.18775 1.20262 1.52133 Eigenvectors required to have negative eigenvalues: R12 D62 D63 D60 D70 1 -0.33545 0.25062 -0.24192 0.22441 -0.22130 D7 D69 D33 D1 D25 1 0.21614 -0.21059 -0.20442 -0.19736 -0.18152 RFO step: Lambda0=2.258062906D-08 Lambda=-6.41654337D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093202 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R2 2.63514 0.00005 0.00000 0.00005 0.00005 2.63519 R3 2.08294 0.00001 0.00000 0.00003 0.00003 2.08297 R4 2.87644 -0.00005 0.00000 -0.00013 -0.00013 2.87631 R5 2.12420 -0.00002 0.00000 -0.00014 -0.00014 2.12406 R6 2.12794 0.00006 0.00000 0.00037 0.00037 2.12831 R7 2.81501 0.00007 0.00000 0.00027 0.00027 2.81528 R8 2.12418 -0.00002 0.00000 -0.00009 -0.00009 2.12409 R9 2.12810 -0.00002 0.00000 -0.00019 -0.00019 2.12791 R10 2.63522 0.00001 0.00000 -0.00008 -0.00008 2.63514 R11 2.08300 0.00002 0.00000 0.00003 0.00003 2.08303 R12 4.10168 -0.00027 0.00000 0.00079 0.00079 4.10247 R13 4.58130 -0.00004 0.00000 0.00084 0.00084 4.58214 R14 2.63949 -0.00010 0.00000 -0.00025 -0.00025 2.63924 R15 2.07769 0.00000 0.00000 0.00003 0.00003 2.07772 R16 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R17 4.73901 -0.00003 0.00000 0.00006 0.00006 4.73907 R18 2.81236 -0.00006 0.00000 -0.00022 -0.00022 2.81214 R19 2.66388 -0.00004 0.00000 0.00011 0.00011 2.66399 R20 2.30646 -0.00001 0.00000 0.00001 0.00001 2.30647 R21 2.66494 0.00001 0.00000 -0.00001 -0.00001 2.66493 R22 2.06470 0.00004 0.00000 -0.00003 -0.00003 2.06467 R23 2.81230 -0.00003 0.00000 0.00011 0.00011 2.81242 R24 2.06472 0.00001 0.00000 0.00003 0.00003 2.06474 R25 2.66387 -0.00002 0.00000 -0.00011 -0.00011 2.66376 R26 2.30648 -0.00001 0.00000 0.00001 0.00001 2.30649 A1 2.08899 0.00001 0.00000 -0.00010 -0.00010 2.08888 A2 2.02205 -0.00001 0.00000 -0.00003 -0.00003 2.02202 A3 2.10282 0.00000 0.00000 -0.00003 -0.00003 2.10279 A4 1.98136 -0.00003 0.00000 -0.00019 -0.00019 1.98118 A5 1.92391 0.00000 0.00000 0.00025 0.00025 1.92417 A6 1.87339 0.00000 0.00000 -0.00035 -0.00035 1.87304 A7 1.92017 0.00001 0.00000 0.00011 0.00011 1.92028 A8 1.90520 0.00001 0.00000 0.00024 0.00024 1.90545 A9 1.85485 0.00001 0.00000 -0.00008 -0.00008 1.85477 A10 1.98094 0.00002 0.00000 0.00014 0.00014 1.98109 A11 1.91985 0.00000 0.00000 0.00004 0.00004 1.91990 A12 1.90563 -0.00001 0.00000 0.00004 0.00004 1.90567 A13 1.92402 -0.00002 0.00000 -0.00022 -0.00022 1.92379 A14 1.87312 0.00001 0.00000 -0.00019 -0.00019 1.87293 A15 1.85540 0.00000 0.00000 0.00019 0.00019 1.85558 A16 2.08924 0.00000 0.00000 0.00006 0.00006 2.08930 A17 2.02138 0.00003 0.00000 0.00018 0.00018 2.02156 A18 1.74293 -0.00016 0.00000 -0.00028 -0.00028 1.74265 A19 2.20346 -0.00014 0.00000 -0.00026 -0.00026 2.20320 A20 2.10242 0.00000 0.00000 0.00036 0.00036 2.10278 A21 1.61772 0.00006 0.00000 -0.00023 -0.00023 1.61749 A22 1.44625 0.00006 0.00000 -0.00073 -0.00073 1.44553 A23 1.70477 0.00001 0.00000 -0.00102 -0.00103 1.70374 A24 2.06134 0.00000 0.00000 0.00009 0.00009 2.06143 A25 2.10791 0.00000 0.00000 0.00002 0.00002 2.10793 A26 2.10157 -0.00001 0.00000 -0.00011 -0.00011 2.10146 A27 2.06142 0.00001 0.00000 -0.00004 -0.00004 2.06138 A28 2.10767 0.00000 0.00000 0.00014 0.00014 2.10782 A29 2.10142 -0.00002 0.00000 -0.00013 -0.00013 2.10129 A30 1.90336 -0.00003 0.00000 -0.00011 -0.00011 1.90325 A31 2.35345 0.00003 0.00000 0.00023 0.00023 2.35368 A32 2.02637 0.00000 0.00000 -0.00012 -0.00012 2.02625 A33 1.73814 -0.00008 0.00000 -0.00107 -0.00107 1.73706 A34 1.87503 -0.00009 0.00000 -0.00012 -0.00012 1.87491 A35 1.86716 0.00004 0.00000 0.00022 0.00022 1.86738 A36 2.10128 0.00001 0.00000 0.00071 0.00071 2.10199 A37 2.19881 -0.00002 0.00000 -0.00039 -0.00039 2.19842 A38 1.86728 -0.00004 0.00000 -0.00018 -0.00018 1.86710 A39 2.19833 0.00003 0.00000 0.00010 0.00010 2.19842 A40 2.10142 0.00002 0.00000 -0.00018 -0.00018 2.10124 A41 1.90332 0.00001 0.00000 0.00005 0.00005 1.90336 A42 2.35357 -0.00001 0.00000 -0.00010 -0.00010 2.35347 A43 2.02629 0.00000 0.00000 0.00006 0.00006 2.02635 A44 1.88347 0.00002 0.00000 0.00004 0.00004 1.88351 A45 1.40259 -0.00010 0.00000 -0.00056 -0.00056 1.40204 D1 -0.57489 0.00001 0.00000 -0.00111 -0.00111 -0.57600 D2 -2.73805 0.00001 0.00000 -0.00132 -0.00132 -2.73936 D3 1.53212 -0.00001 0.00000 -0.00116 -0.00116 1.53096 D4 2.95596 0.00002 0.00000 -0.00068 -0.00068 2.95529 D5 0.79281 0.00002 0.00000 -0.00089 -0.00089 0.79192 D6 -1.22021 0.00001 0.00000 -0.00073 -0.00073 -1.22094 D7 0.59912 0.00004 0.00000 0.00066 0.00066 0.59977 D8 -2.71217 0.00002 0.00000 0.00044 0.00044 -2.71173 D9 -2.94995 0.00003 0.00000 0.00020 0.00020 -2.94975 D10 0.02195 0.00000 0.00000 -0.00001 -0.00001 0.02193 D11 0.00135 -0.00001 0.00000 0.00124 0.00124 0.00260 D12 -2.16343 0.00000 0.00000 0.00140 0.00140 -2.16203 D13 2.09003 0.00001 0.00000 0.00112 0.00112 2.09115 D14 2.16654 -0.00001 0.00000 0.00153 0.00153 2.16807 D15 0.00176 0.00000 0.00000 0.00168 0.00168 0.00345 D16 -2.02797 0.00000 0.00000 0.00141 0.00141 -2.02656 D17 -2.08764 0.00001 0.00000 0.00164 0.00164 -2.08600 D18 2.03077 0.00002 0.00000 0.00180 0.00180 2.03256 D19 0.00103 0.00002 0.00000 0.00152 0.00152 0.00255 D20 0.57356 -0.00002 0.00000 -0.00107 -0.00107 0.57249 D21 -2.95956 0.00006 0.00000 0.00063 0.00063 -2.95893 D22 -1.15185 0.00000 0.00000 -0.00065 -0.00065 -1.15250 D23 -1.24058 0.00000 0.00000 0.00013 0.00013 -1.24045 D24 2.73607 -0.00002 0.00000 -0.00108 -0.00108 2.73499 D25 -0.79705 0.00006 0.00000 0.00062 0.00062 -0.79643 D26 1.01067 0.00000 0.00000 -0.00066 -0.00066 1.01001 D27 0.92193 0.00001 0.00000 0.00012 0.00012 0.92205 D28 -1.53354 -0.00002 0.00000 -0.00108 -0.00108 -1.53462 D29 1.21652 0.00006 0.00000 0.00062 0.00062 1.21714 D30 3.02424 0.00000 0.00000 -0.00066 -0.00066 3.02358 D31 2.93550 0.00000 0.00000 0.00012 0.00012 2.93562 D32 -0.60100 0.00007 0.00000 0.00059 0.00059 -0.60041 D33 2.70822 0.00010 0.00000 0.00057 0.00057 2.70879 D34 2.95049 -0.00003 0.00000 -0.00115 -0.00115 2.94935 D35 -0.02348 0.00000 0.00000 -0.00116 -0.00116 -0.02464 D36 1.19592 -0.00008 0.00000 0.00013 0.00013 1.19606 D37 -1.77805 -0.00005 0.00000 0.00012 0.00012 -1.77793 D38 1.63173 -0.00007 0.00000 -0.00016 -0.00016 1.63158 D39 -1.34224 -0.00004 0.00000 -0.00017 -0.00017 -1.34241 D40 -0.87386 0.00003 0.00000 -0.00071 -0.00071 -0.87457 D41 1.06893 0.00002 0.00000 -0.00094 -0.00094 1.06799 D42 -2.98179 0.00004 0.00000 -0.00068 -0.00068 -2.98247 D43 -1.03901 0.00003 0.00000 -0.00090 -0.00090 -1.03991 D44 1.18561 0.00003 0.00000 -0.00086 -0.00086 1.18474 D45 3.12839 0.00002 0.00000 -0.00109 -0.00109 3.12730 D46 0.00158 -0.00006 0.00000 -0.00029 -0.00029 0.00129 D47 -2.97095 -0.00003 0.00000 -0.00011 -0.00011 -2.97105 D48 2.97619 -0.00009 0.00000 -0.00027 -0.00027 2.97592 D49 0.00366 -0.00006 0.00000 -0.00008 -0.00008 0.00358 D50 0.81224 -0.00005 0.00000 0.00151 0.00151 0.81376 D51 1.93679 -0.00007 0.00000 0.00001 0.00001 1.93680 D52 -0.01219 0.00005 0.00000 0.00050 0.00050 -0.01170 D53 -2.68322 0.00000 0.00000 -0.00038 -0.00039 -2.68361 D54 -1.20919 -0.00003 0.00000 0.00005 0.00006 -1.20914 D55 3.12501 0.00008 0.00000 0.00054 0.00054 3.12555 D56 0.45398 0.00004 0.00000 -0.00034 -0.00034 0.45364 D57 0.01847 -0.00004 0.00000 -0.00043 -0.00043 0.01804 D58 -3.11966 -0.00006 0.00000 -0.00047 -0.00047 -3.12013 D59 -1.85166 0.00007 0.00000 0.00081 0.00081 -1.85085 D60 1.79471 0.00006 0.00000 0.00141 0.00141 1.79612 D61 0.00128 -0.00004 0.00000 -0.00035 -0.00035 0.00092 D62 -2.63554 -0.00004 0.00000 0.00025 0.00025 -2.63529 D63 2.63846 0.00002 0.00000 0.00099 0.00099 2.63945 D64 0.00165 0.00002 0.00000 0.00159 0.00159 0.00324 D65 -1.40162 0.00004 0.00000 0.00164 0.00164 -1.39998 D66 2.30551 -0.00003 0.00000 0.00032 0.00032 2.30583 D67 0.01003 0.00001 0.00000 0.00010 0.00010 0.01014 D68 -3.12818 -0.00001 0.00000 0.00016 0.00016 -3.12802 D69 2.68050 0.00003 0.00000 -0.00036 -0.00036 2.68014 D70 -0.45771 0.00000 0.00000 -0.00031 -0.00031 -0.45802 D71 -0.01767 0.00001 0.00000 0.00021 0.00021 -0.01746 D72 3.12126 0.00004 0.00000 0.00016 0.00016 3.12142 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003438 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-3.095113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464258 -1.009006 1.970789 2 6 0 0.733380 -0.504669 2.699277 3 6 0 0.703733 0.996192 2.950787 4 6 0 -0.518768 1.663335 2.421761 5 6 0 -1.731089 0.974419 2.408369 6 6 0 -1.703103 -0.402324 2.175215 7 1 0 1.625000 1.476231 2.521538 8 1 0 1.671216 -0.783764 2.146145 9 1 0 0.777006 -1.044427 3.686802 10 1 0 -0.403605 -2.047843 1.607319 11 1 0 -0.501936 2.765499 2.420441 12 1 0 -2.686972 1.517577 2.419586 13 1 0 -2.636489 -0.955501 1.997329 14 1 0 0.735649 1.186213 4.060219 15 6 0 1.187914 1.861922 0.175744 16 6 0 -0.211031 1.368287 0.293101 17 6 0 -0.178382 -0.022130 0.059867 18 6 0 1.241135 -0.385944 -0.200039 19 8 0 2.037626 0.773397 -0.107850 20 1 0 -1.052108 2.034067 0.085615 21 1 0 -0.988756 -0.621061 -0.362490 22 8 0 1.829431 -1.421920 -0.465330 23 8 0 1.725805 2.953914 0.264751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489761 0.000000 3 C 2.519011 1.522078 0.000000 4 C 2.710674 2.518955 1.489784 0.000000 5 C 2.393807 2.888933 2.494604 1.394456 0.000000 6 C 1.394485 2.494306 2.889675 2.393822 1.396627 7 H 3.293133 2.179574 1.124022 2.154229 3.395284 8 H 2.154468 1.124004 2.179843 3.295495 3.838704 9 H 2.118181 1.126254 2.170533 3.257504 3.464198 10 H 1.102258 2.206013 3.506744 3.801240 3.396758 11 H 3.801380 3.506815 2.205754 1.102293 2.172310 12 H 3.394923 3.983280 3.471441 2.173099 1.099482 13 H 2.173052 3.471599 3.984379 3.394582 2.171012 14 H 3.259522 2.170542 1.126040 2.117960 2.976283 15 C 3.767504 3.489352 2.946996 2.827861 3.780590 16 C 2.920664 3.192108 2.835232 2.170933 2.634401 17 C 2.169624 2.833838 3.189440 2.921507 2.986548 18 C 2.830030 2.945836 3.482357 3.764392 4.181926 19 O 3.709060 3.348802 3.344274 3.704872 4.535966 20 H 3.627636 4.057632 3.517012 2.424762 2.641791 21 H 2.422765 3.514785 4.056825 3.631998 3.282419 22 O 3.371377 3.472379 4.334088 4.834060 5.165064 23 O 4.838561 4.344378 3.477369 3.369925 4.523673 6 7 8 9 10 6 C 0.000000 7 H 3.837340 0.000000 8 H 3.395934 2.291427 0.000000 9 H 2.974581 2.903559 1.800328 0.000000 10 H 2.172310 4.167750 2.488597 2.593249 0.000000 11 H 3.396769 2.489234 4.170743 4.213656 4.882530 12 H 2.171115 4.313376 4.936066 4.490974 4.311121 13 H 1.099481 4.934411 4.313695 3.809748 2.516166 14 H 3.467594 1.800721 2.901685 2.262058 4.215892 15 C 4.181229 2.417137 3.334024 4.576378 4.457421 16 C 2.983906 2.889393 3.407044 4.279557 3.665269 17 C 2.635150 3.399573 2.890269 3.887481 2.559071 18 C 3.782941 3.319945 2.418225 3.969452 2.955270 19 O 4.537374 2.752802 2.763964 4.392383 4.106192 20 H 3.275091 3.662214 4.427465 5.078517 4.404331 21 H 2.645389 4.421309 3.659941 4.437783 2.501650 22 O 4.526682 4.166828 2.692968 4.300035 3.110322 23 O 5.164457 2.699406 4.184837 5.347652 5.599505 11 12 13 14 15 11 H 0.000000 12 H 2.516285 0.000000 13 H 4.310589 2.509376 0.000000 14 H 2.591261 3.809963 4.495973 0.000000 15 C 2.951391 4.490896 5.087446 3.968661 0.000000 16 C 2.561719 3.267188 3.766594 3.888513 1.488118 17 C 3.667134 3.772533 3.266073 4.277659 2.330203 18 C 4.453853 5.090763 4.493195 4.569136 2.279682 19 O 4.100013 5.409582 5.410011 4.386156 1.409725 20 H 2.507807 2.896026 3.886185 4.439866 2.248434 21 H 4.410271 3.898418 2.897520 5.079387 3.345563 22 O 5.594410 6.112388 5.121199 5.336601 3.406778 23 O 3.105693 5.116540 6.108598 4.302412 1.220531 16 17 18 19 20 16 C 0.000000 17 C 1.410221 0.000000 18 C 2.330086 1.488268 0.000000 19 O 2.360321 2.360442 1.409599 0.000000 20 H 1.092577 2.234280 3.346195 3.342630 0.000000 21 H 2.234315 1.092616 2.248129 3.341907 2.693421 22 O 3.538920 2.503309 1.220539 2.233954 4.533283 23 O 2.503268 3.539032 3.406698 2.233993 2.931724 21 22 23 21 H 0.000000 22 O 2.931574 0.000000 23 O 4.532408 4.437531 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 1.373945 1.354167 0.128914 2 6 0 0.970162 0.765703 1.436605 3 6 0 0.964686 -0.756356 1.441780 4 6 0 1.367603 -1.356480 0.139103 5 6 0 2.304876 -0.704654 -0.661614 6 6 0 2.307639 0.691958 -0.667506 7 1 0 -0.047959 -1.136151 1.747936 8 1 0 -0.038501 1.155252 1.743585 9 1 0 1.700146 1.135616 2.210385 10 1 0 1.217482 2.439977 0.021637 11 1 0 1.206751 -2.442504 0.040474 12 1 0 2.913118 -1.265371 -1.385837 13 1 0 2.915537 1.243971 -1.398668 14 1 0 1.689831 -1.126399 2.219725 15 6 0 -1.426634 -1.139146 -0.237460 16 6 0 -0.293006 -0.706034 -1.098736 17 6 0 -0.291746 0.704186 -1.100015 18 6 0 -1.424013 1.140534 -0.238322 19 8 0 -2.076630 0.001715 0.275634 20 1 0 0.065470 -1.348674 -1.906346 21 1 0 0.065269 1.344745 -1.909975 22 8 0 -1.884151 2.220173 0.096892 23 8 0 -1.890244 -2.217354 0.097548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199952 0.8805175 0.6752640 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 470.5337348311 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 0.000059 0.000076 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504185548298E-01 A.U. after 11 cycles NFock= 10 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 0.000026994 -0.000023877 -0.000098682 2 6 0.000025458 -0.000038441 0.000064666 3 6 -0.000030373 -0.000042969 -0.000199057 4 6 -0.000041052 0.000062846 -0.000027868 5 6 -0.000005072 0.000025739 0.000114719 6 6 0.000010758 -0.000037601 -0.000057568 7 1 0.000020781 0.000025184 0.000035515 8 1 -0.000002068 0.000009329 -0.000036534 9 1 -0.000019279 0.000048587 -0.000034236 10 1 -0.000009567 -0.000003472 0.000013384 11 1 -0.000021960 -0.000021193 -0.000065612 12 1 0.000009551 0.000018171 -0.000081119 13 1 -0.000000102 -0.000023159 0.000057389 14 1 0.000027496 -0.000020739 0.000046725 15 6 0.000004909 -0.000034000 -0.000068967 16 6 0.000032018 0.000025358 0.000149634 17 6 -0.000009579 -0.000003743 0.000053581 18 6 -0.000018807 -0.000000009 0.000030945 19 8 -0.000037073 0.000033234 -0.000019226 20 1 0.000035503 0.000021878 0.000001304 21 1 -0.000000161 -0.000003355 0.000016573 22 8 0.000000891 0.000004505 0.000028574 23 8 0.000000735 -0.000022272 0.000075858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199057 RMS 0.000047923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230590 RMS 0.000038210 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 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 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 --- -0.02792 0.00038 0.00586 0.00911 0.01063 Eigenvalues --- 0.01274 0.01776 0.01914 0.01962 0.02094 Eigenvalues --- 0.02470 0.02661 0.03019 0.03461 0.03800 Eigenvalues --- 0.04464 0.05174 0.05586 0.06006 0.06526 Eigenvalues --- 0.06956 0.07530 0.08436 0.08807 0.09361 Eigenvalues --- 0.10441 0.10801 0.11270 0.11737 0.12076 Eigenvalues --- 0.12975 0.15809 0.16629 0.18106 0.19427 Eigenvalues --- 0.20472 0.22830 0.26770 0.27403 0.30049 Eigenvalues --- 0.30725 0.32095 0.33259 0.34450 0.35074 Eigenvalues --- 0.35343 0.36222 0.36892 0.37361 0.38274 Eigenvalues --- 0.39007 0.41801 0.46930 0.47613 0.50376 Eigenvalues --- 0.55785 0.60621 0.72301 0.77229 0.87103 Eigenvalues --- 1.18769 1.20264 1.50948 Eigenvectors required to have negative eigenvalues: R12 D62 D63 D60 D7 1 -0.32098 0.25842 -0.23756 0.23498 0.22793 D70 D69 D1 D33 D8 1 -0.22168 -0.21667 -0.20933 -0.20277 0.18039 RFO step: Lambda0=3.241725886D-09 Lambda=-6.93061733D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283908 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81524 0.00000 0.00000 0.00013 0.00013 2.81537 R2 2.63519 0.00002 0.00000 0.00001 0.00001 2.63521 R3 2.08297 0.00000 0.00000 -0.00007 -0.00007 2.08289 R4 2.87631 0.00000 0.00000 0.00005 0.00005 2.87636 R5 2.12406 0.00001 0.00000 0.00018 0.00018 2.12424 R6 2.12831 -0.00005 0.00000 -0.00083 -0.00083 2.12748 R7 2.81528 -0.00001 0.00000 -0.00071 -0.00071 2.81458 R8 2.12409 0.00001 0.00000 0.00020 0.00020 2.12430 R9 2.12791 0.00004 0.00000 0.00080 0.00080 2.12870 R10 2.63514 0.00000 0.00000 -0.00021 -0.00021 2.63493 R11 2.08303 0.00000 0.00000 -0.00018 -0.00018 2.08285 R12 4.10247 -0.00023 0.00000 0.00221 0.00221 4.10468 R13 4.58214 -0.00004 0.00000 0.00195 0.00195 4.58409 R14 2.63924 0.00009 0.00000 0.00078 0.00078 2.64002 R15 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07771 R16 2.07772 0.00000 0.00000 -0.00002 -0.00002 2.07770 R17 4.73907 -0.00002 0.00000 0.00298 0.00298 4.74205 R18 2.81214 -0.00004 0.00000 -0.00004 -0.00004 2.81210 R19 2.66399 -0.00004 0.00000 -0.00023 -0.00023 2.66376 R20 2.30647 -0.00001 0.00000 0.00001 0.00001 2.30648 R21 2.66493 -0.00002 0.00000 -0.00013 -0.00013 2.66480 R22 2.06467 0.00003 0.00000 -0.00010 -0.00010 2.06457 R23 2.81242 -0.00003 0.00000 0.00006 0.00006 2.81248 R24 2.06474 0.00000 0.00000 0.00003 0.00003 2.06478 R25 2.66376 0.00000 0.00000 0.00019 0.00019 2.66395 R26 2.30649 -0.00001 0.00000 -0.00004 -0.00004 2.30645 A1 2.08888 -0.00002 0.00000 -0.00096 -0.00096 2.08792 A2 2.02202 0.00001 0.00000 0.00021 0.00021 2.02223 A3 2.10279 0.00001 0.00000 0.00016 0.00016 2.10295 A4 1.98118 0.00002 0.00000 0.00005 0.00005 1.98123 A5 1.92417 -0.00002 0.00000 0.00001 0.00001 1.92417 A6 1.87304 0.00000 0.00000 -0.00020 -0.00020 1.87284 A7 1.92028 0.00000 0.00000 0.00015 0.00016 1.92043 A8 1.90545 -0.00003 0.00000 -0.00097 -0.00097 1.90448 A9 1.85477 0.00002 0.00000 0.00100 0.00100 1.85577 A10 1.98109 0.00001 0.00000 0.00054 0.00053 1.98162 A11 1.91990 0.00000 0.00000 0.00087 0.00087 1.92076 A12 1.90567 -0.00002 0.00000 -0.00105 -0.00105 1.90462 A13 1.92379 0.00000 0.00000 0.00049 0.00049 1.92428 A14 1.87293 0.00002 0.00000 0.00045 0.00045 1.87338 A15 1.85558 -0.00001 0.00000 -0.00146 -0.00147 1.85412 A16 2.08930 0.00001 0.00000 0.00058 0.00058 2.08988 A17 2.02156 0.00001 0.00000 -0.00007 -0.00007 2.02149 A18 1.74265 -0.00012 0.00000 -0.00112 -0.00112 1.74152 A19 2.20320 -0.00011 0.00000 -0.00120 -0.00120 2.20200 A20 2.10278 0.00000 0.00000 0.00054 0.00054 2.10332 A21 1.61749 0.00003 0.00000 -0.00115 -0.00115 1.61634 A22 1.44553 0.00004 0.00000 -0.00179 -0.00179 1.44373 A23 1.70374 0.00003 0.00000 -0.00034 -0.00034 1.70340 A24 2.06143 -0.00001 0.00000 0.00020 0.00020 2.06164 A25 2.10793 0.00000 0.00000 -0.00027 -0.00027 2.10766 A26 2.10146 0.00001 0.00000 -0.00016 -0.00016 2.10130 A27 2.06138 0.00001 0.00000 0.00008 0.00008 2.06146 A28 2.10782 -0.00002 0.00000 -0.00009 -0.00009 2.10772 A29 2.10129 0.00001 0.00000 0.00023 0.00023 2.10153 A30 1.90325 -0.00001 0.00000 0.00011 0.00011 1.90336 A31 2.35368 0.00000 0.00000 -0.00033 -0.00033 2.35335 A32 2.02625 0.00001 0.00000 0.00022 0.00022 2.02647 A33 1.73706 -0.00003 0.00000 -0.00106 -0.00106 1.73600 A34 1.87491 -0.00010 0.00000 -0.00067 -0.00067 1.87425 A35 1.86738 0.00002 0.00000 -0.00004 -0.00004 1.86734 A36 2.10199 -0.00002 0.00000 -0.00020 -0.00020 2.10180 A37 2.19842 0.00002 0.00000 0.00105 0.00105 2.19947 A38 1.86710 -0.00002 0.00000 0.00007 0.00007 1.86717 A39 2.19842 0.00001 0.00000 -0.00030 -0.00030 2.19812 A40 2.10124 0.00001 0.00000 0.00009 0.00009 2.10132 A41 1.90336 0.00000 0.00000 -0.00011 -0.00011 1.90325 A42 2.35347 0.00000 0.00000 0.00021 0.00021 2.35368 A43 2.02635 0.00000 0.00000 -0.00010 -0.00010 2.02625 A44 1.88351 0.00001 0.00000 -0.00001 -0.00001 1.88350 A45 1.40204 -0.00007 0.00000 -0.00069 -0.00069 1.40134 D1 -0.57600 0.00001 0.00000 -0.00382 -0.00382 -0.57982 D2 -2.73936 0.00001 0.00000 -0.00407 -0.00407 -2.74343 D3 1.53096 -0.00001 0.00000 -0.00515 -0.00515 1.52581 D4 2.95529 0.00002 0.00000 -0.00230 -0.00230 2.95299 D5 0.79192 0.00002 0.00000 -0.00254 -0.00254 0.78938 D6 -1.22094 0.00000 0.00000 -0.00362 -0.00362 -1.22456 D7 0.59977 0.00001 0.00000 0.00068 0.00068 0.60045 D8 -2.71173 0.00001 0.00000 0.00220 0.00220 -2.70954 D9 -2.94975 0.00000 0.00000 -0.00093 -0.00093 -2.95068 D10 0.02193 0.00000 0.00000 0.00059 0.00059 0.02252 D11 0.00260 0.00000 0.00000 0.00556 0.00556 0.00816 D12 -2.16203 -0.00001 0.00000 0.00386 0.00386 -2.15817 D13 2.09115 0.00002 0.00000 0.00574 0.00574 2.09689 D14 2.16807 -0.00001 0.00000 0.00573 0.00573 2.17380 D15 0.00345 -0.00002 0.00000 0.00403 0.00403 0.00747 D16 -2.02656 0.00001 0.00000 0.00591 0.00591 -2.02065 D17 -2.08600 0.00000 0.00000 0.00646 0.00646 -2.07954 D18 2.03256 -0.00001 0.00000 0.00476 0.00476 2.03732 D19 0.00255 0.00002 0.00000 0.00664 0.00664 0.00920 D20 0.57249 -0.00002 0.00000 -0.00481 -0.00481 0.56768 D21 -2.95893 0.00004 0.00000 -0.00190 -0.00190 -2.96083 D22 -1.15250 0.00002 0.00000 -0.00292 -0.00292 -1.15542 D23 -1.24045 0.00000 0.00000 -0.00179 -0.00179 -1.24224 D24 2.73499 -0.00001 0.00000 -0.00290 -0.00290 2.73209 D25 -0.79643 0.00005 0.00000 0.00001 0.00001 -0.79642 D26 1.01001 0.00002 0.00000 -0.00101 -0.00101 1.00900 D27 0.92205 0.00001 0.00000 0.00012 0.00012 0.92217 D28 -1.53462 -0.00002 0.00000 -0.00413 -0.00413 -1.53875 D29 1.21714 0.00004 0.00000 -0.00122 -0.00122 1.21592 D30 3.02358 0.00002 0.00000 -0.00224 -0.00224 3.02134 D31 2.93562 0.00000 0.00000 -0.00111 -0.00111 2.93451 D32 -0.60041 0.00005 0.00000 0.00179 0.00179 -0.59862 D33 2.70879 0.00007 0.00000 0.00334 0.00334 2.71213 D34 2.94935 -0.00002 0.00000 -0.00112 -0.00112 2.94822 D35 -0.02464 0.00001 0.00000 0.00043 0.00043 -0.02420 D36 1.19606 -0.00007 0.00000 -0.00010 -0.00010 1.19595 D37 -1.77793 -0.00005 0.00000 0.00145 0.00145 -1.77648 D38 1.63158 -0.00005 0.00000 -0.00059 -0.00059 1.63099 D39 -1.34241 -0.00003 0.00000 0.00097 0.00097 -1.34144 D40 -0.87457 0.00003 0.00000 -0.00213 -0.00213 -0.87669 D41 1.06799 0.00001 0.00000 -0.00280 -0.00280 1.06519 D42 -2.98247 0.00004 0.00000 -0.00228 -0.00228 -2.98475 D43 -1.03991 0.00002 0.00000 -0.00295 -0.00295 -1.04286 D44 1.18474 0.00002 0.00000 -0.00257 -0.00257 1.18218 D45 3.12730 0.00001 0.00000 -0.00324 -0.00324 3.12406 D46 0.00129 -0.00005 0.00000 0.00019 0.00019 0.00147 D47 -2.97105 -0.00004 0.00000 -0.00129 -0.00129 -2.97235 D48 2.97592 -0.00007 0.00000 -0.00137 -0.00137 2.97454 D49 0.00358 -0.00007 0.00000 -0.00285 -0.00285 0.00072 D50 0.81376 -0.00007 0.00000 0.00200 0.00200 0.81576 D51 1.93680 -0.00008 0.00000 -0.00208 -0.00208 1.93472 D52 -0.01170 0.00003 0.00000 -0.00092 -0.00092 -0.01262 D53 -2.68361 -0.00001 0.00000 -0.00276 -0.00275 -2.68636 D54 -1.20914 -0.00004 0.00000 -0.00023 -0.00023 -1.20937 D55 3.12555 0.00008 0.00000 0.00093 0.00093 3.12648 D56 0.45364 0.00004 0.00000 -0.00090 -0.00090 0.45274 D57 0.01804 -0.00003 0.00000 -0.00016 -0.00016 0.01787 D58 -3.12013 -0.00007 0.00000 -0.00162 -0.00162 -3.12175 D59 -1.85085 0.00005 0.00000 0.00305 0.00305 -1.84779 D60 1.79612 0.00003 0.00000 0.00330 0.00330 1.79943 D61 0.00092 -0.00002 0.00000 0.00157 0.00157 0.00249 D62 -2.63529 -0.00004 0.00000 0.00182 0.00182 -2.63347 D63 2.63945 0.00001 0.00000 0.00307 0.00307 2.64252 D64 0.00324 -0.00001 0.00000 0.00332 0.00332 0.00656 D65 -1.39998 -0.00001 0.00000 0.00169 0.00169 -1.39829 D66 2.30583 -0.00006 0.00000 -0.00010 -0.00010 2.30572 D67 0.01014 0.00000 0.00000 -0.00173 -0.00173 0.00841 D68 -3.12802 -0.00002 0.00000 -0.00211 -0.00211 -3.13013 D69 2.68014 0.00002 0.00000 -0.00210 -0.00210 2.67804 D70 -0.45802 0.00000 0.00000 -0.00248 -0.00248 -0.46049 D71 -0.01746 0.00002 0.00000 0.00115 0.00115 -0.01631 D72 3.12142 0.00003 0.00000 0.00145 0.00145 3.12287 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.011382 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-3.444710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465237 -1.009639 1.969389 2 6 0 0.732051 -0.506592 2.699487 3 6 0 0.705221 0.994796 2.948314 4 6 0 -0.517643 1.663088 2.422641 5 6 0 -1.730296 0.974983 2.408966 6 6 0 -1.703495 -0.401984 2.174520 7 1 0 1.626271 1.473508 2.516841 8 1 0 1.670507 -0.788951 2.148881 9 1 0 0.771472 -1.043567 3.688205 10 1 0 -0.405425 -2.048458 1.605847 11 1 0 -0.499531 2.765137 2.421248 12 1 0 -2.685687 1.519008 2.419472 13 1 0 -2.637350 -0.954663 1.997617 14 1 0 0.741434 1.185740 4.057883 15 6 0 1.185519 1.864054 0.174433 16 6 0 -0.212556 1.368165 0.292391 17 6 0 -0.177545 -0.022308 0.060257 18 6 0 1.242874 -0.384339 -0.197402 19 8 0 2.037234 0.776744 -0.107197 20 1 0 -1.054638 2.032971 0.086126 21 1 0 -0.986566 -0.622447 -0.363022 22 8 0 1.833443 -1.419857 -0.459307 23 8 0 1.721341 2.957075 0.263354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489832 0.000000 3 C 2.519132 1.522104 0.000000 4 C 2.711393 2.519105 1.489409 0.000000 5 C 2.394228 2.888359 2.494600 1.394347 0.000000 6 C 1.394492 2.493676 2.889925 2.394229 1.397041 7 H 3.292434 2.180317 1.124129 2.154340 3.395100 8 H 2.154605 1.124097 2.180052 3.297793 3.839866 9 H 2.117765 1.125815 2.169505 3.254144 3.459745 10 H 1.102218 2.206185 3.506729 3.802015 3.397275 11 H 3.801879 3.506910 2.205296 1.102198 2.172460 12 H 3.395148 3.982763 3.471704 2.172829 1.099475 13 H 2.172992 3.470771 3.984595 3.395059 2.171518 14 H 3.261526 2.170096 1.126461 2.118290 2.978724 15 C 3.768948 3.493064 2.946305 2.827647 3.779625 16 C 2.920637 3.193918 2.834722 2.172102 2.634012 17 C 2.168495 2.833272 3.186636 2.921829 2.986982 18 C 2.829068 2.944122 3.476581 3.762446 4.180987 19 O 3.710220 3.350811 3.340353 3.703118 4.534827 20 H 3.626505 4.058484 3.516678 2.425795 2.640348 21 H 2.421124 3.513692 4.054943 3.633659 3.284636 22 O 3.369091 3.467722 4.326121 4.830919 5.163573 23 O 4.840092 4.348612 3.477362 3.368972 4.521740 6 7 8 9 10 6 C 0.000000 7 H 3.836925 0.000000 8 H 3.396218 2.292612 0.000000 9 H 2.971251 2.904899 1.800726 0.000000 10 H 2.172383 4.166766 2.488120 2.594438 0.000000 11 H 3.397214 2.489272 4.173103 4.210327 4.883075 12 H 2.171385 4.313297 4.937238 4.486471 4.311426 13 H 1.099469 4.933971 4.313696 3.806056 2.516219 14 H 3.470678 1.800154 2.899460 2.259951 4.217559 15 C 4.181110 2.415298 3.342468 4.579551 4.459573 16 C 2.983076 2.888003 3.412570 4.279757 3.665471 17 C 2.634917 3.394999 2.892298 3.886594 2.558527 18 C 3.782515 3.311450 2.419014 3.969225 2.955992 19 O 4.537476 2.745897 2.770519 4.395539 4.108876 20 H 3.272829 3.661781 4.432224 5.076882 4.403304 21 H 2.646075 4.417415 3.660249 4.436269 2.499535 22 O 4.525820 4.155952 2.688352 4.297818 3.110069 23 O 5.163849 2.699669 4.194104 5.351355 5.601855 11 12 13 14 15 11 H 0.000000 12 H 2.516370 0.000000 13 H 4.311223 2.509850 0.000000 14 H 2.590957 3.813217 4.499134 0.000000 15 C 2.949495 4.488373 5.087582 3.967179 0.000000 16 C 2.562405 3.265518 3.766026 3.888741 1.488097 17 C 3.667125 3.772576 3.267000 4.276087 2.330094 18 C 4.451124 5.089632 4.494387 4.563337 2.279653 19 O 4.096574 5.407495 5.411076 4.381127 1.409602 20 H 2.509384 2.892919 3.883907 4.440555 2.248251 21 H 4.411926 3.900656 2.899668 5.079363 3.345071 22 O 5.590576 6.111206 5.122585 5.327910 3.406685 23 O 3.102518 5.112609 6.107991 4.300732 1.220536 16 17 18 19 20 16 C 0.000000 17 C 1.410152 0.000000 18 C 2.330116 1.488302 0.000000 19 O 2.360298 2.360460 1.409701 0.000000 20 H 1.092526 2.234755 3.346988 3.342925 0.000000 21 H 2.234098 1.092633 2.248228 3.341638 2.693995 22 O 3.538959 2.503430 1.220518 2.233958 4.534372 23 O 2.503085 3.538890 3.406798 2.234042 2.931115 21 22 23 21 H 0.000000 22 O 2.932164 0.000000 23 O 4.531897 4.437606 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 1.377060 1.352450 0.123774 2 6 0 0.972875 0.769803 1.434024 3 6 0 0.959491 -0.752212 1.443644 4 6 0 1.363676 -1.358828 0.144801 5 6 0 2.302826 -0.712522 -0.657999 6 6 0 2.309211 0.684455 -0.669625 7 1 0 -0.055453 -1.126805 1.748989 8 1 0 -0.033092 1.165687 1.742081 9 1 0 1.706996 1.136970 2.204553 10 1 0 1.224011 2.438323 0.012679 11 1 0 1.199078 -2.444545 0.050111 12 1 0 2.908864 -1.277631 -1.380645 13 1 0 2.919725 1.232106 -1.401871 14 1 0 1.680365 -1.122723 2.225934 15 6 0 -1.429236 -1.137355 -0.237533 16 6 0 -0.294097 -0.707540 -1.098435 17 6 0 -0.290039 0.702603 -1.101319 18 6 0 -1.420743 1.142282 -0.239208 19 8 0 -2.076616 0.005207 0.274745 20 1 0 0.064640 -1.352704 -1.903844 21 1 0 0.067473 1.341276 -1.912570 22 8 0 -1.877468 2.223134 0.096687 23 8 0 -1.894511 -2.214438 0.098798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199488 0.8809949 0.6754935 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 470.5639929888 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001076 0.000116 0.001096 Ang= 0.18 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) = -0.504169127284E-01 A.U. after 13 cycles NFock= 12 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 -0.000041525 0.000096533 0.000136678 2 6 0.000073271 0.000129084 -0.000243823 3 6 0.000234689 -0.000044751 0.000273215 4 6 -0.000186560 -0.000036824 -0.000149313 5 6 0.000046553 -0.000275755 -0.000042893 6 6 0.000006212 0.000247564 0.000095675 7 1 -0.000046878 -0.000056706 -0.000028145 8 1 -0.000056561 0.000028500 0.000029997 9 1 0.000049797 -0.000167903 0.000155022 10 1 0.000000551 -0.000007240 -0.000007819 11 1 -0.000069146 0.000042241 -0.000044402 12 1 -0.000008034 -0.000012138 -0.000012688 13 1 -0.000008969 0.000036993 -0.000006657 14 1 -0.000049609 -0.000010509 -0.000142194 15 6 -0.000049480 0.000007457 0.000120790 16 6 0.000163425 0.000002040 0.000012924 17 6 -0.000094501 0.000045293 -0.000049593 18 6 0.000024066 0.000099526 -0.000021637 19 8 -0.000020658 -0.000068020 -0.000056606 20 1 0.000003587 -0.000028135 -0.000018766 21 1 0.000001296 -0.000023063 -0.000000043 22 8 -0.000004205 -0.000010705 -0.000000826 23 8 0.000032678 0.000006517 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275755 RMS 0.000095599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322617 RMS 0.000050612 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 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02587 0.00118 0.00642 0.00909 0.01068 Eigenvalues --- 0.01263 0.01789 0.01820 0.01957 0.02091 Eigenvalues --- 0.02464 0.02640 0.03000 0.03411 0.03822 Eigenvalues --- 0.04468 0.05211 0.05583 0.05993 0.06553 Eigenvalues --- 0.06960 0.07538 0.08460 0.08808 0.09344 Eigenvalues --- 0.10428 0.10786 0.11276 0.11737 0.12084 Eigenvalues --- 0.12985 0.15818 0.16641 0.18088 0.19435 Eigenvalues --- 0.20464 0.22792 0.26785 0.27475 0.30028 Eigenvalues --- 0.30725 0.32099 0.33249 0.34443 0.35079 Eigenvalues --- 0.35342 0.36228 0.36886 0.37343 0.38276 Eigenvalues --- 0.39016 0.41799 0.46971 0.47627 0.50368 Eigenvalues --- 0.55783 0.60329 0.72315 0.77199 0.86954 Eigenvalues --- 1.18763 1.20265 1.49568 Eigenvectors required to have negative eigenvalues: R12 D62 D60 D7 D63 1 -0.32373 0.25900 0.24223 0.23744 -0.23546 D1 D69 D70 D33 D8 1 -0.21452 -0.21018 -0.20933 -0.19993 0.19042 RFO step: Lambda0=2.049090833D-09 Lambda=-4.39216622D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492632 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81537 -0.00003 0.00000 0.00002 0.00002 2.81540 R2 2.63521 -0.00001 0.00000 0.00005 0.00005 2.63526 R3 2.08289 0.00001 0.00000 0.00002 0.00002 2.08291 R4 2.87636 -0.00006 0.00000 0.00025 0.00025 2.87661 R5 2.12424 -0.00007 0.00000 -0.00007 -0.00007 2.12416 R6 2.12748 0.00022 0.00000 0.00014 0.00014 2.12762 R7 2.81458 0.00020 0.00000 0.00009 0.00009 2.81466 R8 2.12430 -0.00005 0.00000 -0.00016 -0.00016 2.12414 R9 2.12870 -0.00014 0.00000 -0.00023 -0.00023 2.12847 R10 2.63493 -0.00004 0.00000 0.00035 0.00035 2.63528 R11 2.08285 0.00003 0.00000 0.00007 0.00007 2.08293 R12 4.10468 0.00005 0.00000 -0.00354 -0.00354 4.10113 R13 4.58409 0.00002 0.00000 -0.00443 -0.00443 4.57966 R14 2.64002 -0.00032 0.00000 -0.00039 -0.00039 2.63963 R15 2.07771 0.00000 0.00000 -0.00005 -0.00005 2.07766 R16 2.07770 -0.00001 0.00000 0.00002 0.00002 2.07772 R17 4.74205 -0.00004 0.00000 -0.00801 -0.00801 4.73404 R18 2.81210 -0.00002 0.00000 0.00038 0.00038 2.81248 R19 2.66376 0.00002 0.00000 0.00003 0.00003 2.66380 R20 2.30648 0.00002 0.00000 -0.00001 -0.00001 2.30647 R21 2.66480 -0.00004 0.00000 0.00013 0.00013 2.66494 R22 2.06457 -0.00002 0.00000 0.00015 0.00015 2.06473 R23 2.81248 -0.00001 0.00000 -0.00021 -0.00021 2.81227 R24 2.06478 0.00001 0.00000 -0.00005 -0.00005 2.06473 R25 2.66395 -0.00006 0.00000 0.00000 0.00000 2.66395 R26 2.30645 0.00001 0.00000 0.00002 0.00002 2.30646 A1 2.08792 0.00009 0.00000 0.00087 0.00086 2.08878 A2 2.02223 -0.00005 0.00000 -0.00014 -0.00014 2.02209 A3 2.10295 -0.00003 0.00000 -0.00011 -0.00011 2.10285 A4 1.98123 -0.00008 0.00000 0.00008 0.00007 1.98130 A5 1.92417 0.00005 0.00000 -0.00039 -0.00038 1.92379 A6 1.87284 -0.00002 0.00000 0.00085 0.00085 1.87369 A7 1.92043 0.00002 0.00000 -0.00037 -0.00036 1.92007 A8 1.90448 0.00007 0.00000 0.00048 0.00048 1.90496 A9 1.85577 -0.00003 0.00000 -0.00067 -0.00067 1.85510 A10 1.98162 -0.00003 0.00000 -0.00070 -0.00071 1.98091 A11 1.92076 0.00001 0.00000 -0.00037 -0.00037 1.92039 A12 1.90462 0.00001 0.00000 0.00047 0.00047 1.90509 A13 1.92428 -0.00001 0.00000 0.00017 0.00017 1.92445 A14 1.87338 0.00001 0.00000 -0.00051 -0.00051 1.87287 A15 1.85412 0.00002 0.00000 0.00108 0.00107 1.85519 A16 2.08988 -0.00001 0.00000 -0.00082 -0.00082 2.08905 A17 2.02149 0.00004 0.00000 -0.00016 -0.00016 2.02133 A18 1.74152 -0.00001 0.00000 0.00182 0.00182 1.74334 A19 2.20200 -0.00001 0.00000 0.00199 0.00198 2.20399 A20 2.10332 -0.00003 0.00000 -0.00022 -0.00022 2.10310 A21 1.61634 0.00007 0.00000 0.00143 0.00143 1.61777 A22 1.44373 0.00005 0.00000 0.00289 0.00290 1.44663 A23 1.70340 -0.00004 0.00000 -0.00021 -0.00021 1.70319 A24 2.06164 0.00002 0.00000 -0.00047 -0.00047 2.06116 A25 2.10766 0.00000 0.00000 0.00043 0.00043 2.10809 A26 2.10130 -0.00002 0.00000 0.00025 0.00025 2.10155 A27 2.06146 0.00001 0.00000 -0.00004 -0.00004 2.06142 A28 2.10772 0.00003 0.00000 -0.00019 -0.00019 2.10753 A29 2.10153 -0.00005 0.00000 0.00010 0.00010 2.10162 A30 1.90336 -0.00002 0.00000 0.00010 0.00010 1.90345 A31 2.35335 0.00004 0.00000 -0.00008 -0.00008 2.35328 A32 2.02647 -0.00002 0.00000 -0.00002 -0.00002 2.02645 A33 1.73600 -0.00004 0.00000 0.00216 0.00216 1.73816 A34 1.87425 0.00007 0.00000 0.00128 0.00128 1.87553 A35 1.86734 0.00003 0.00000 -0.00031 -0.00031 1.86703 A36 2.10180 0.00004 0.00000 -0.00076 -0.00076 2.10104 A37 2.19947 -0.00008 0.00000 -0.00021 -0.00022 2.19925 A38 1.86717 -0.00002 0.00000 0.00022 0.00022 1.86738 A39 2.19812 0.00003 0.00000 0.00010 0.00010 2.19822 A40 2.10132 -0.00001 0.00000 0.00009 0.00009 2.10142 A41 1.90325 0.00003 0.00000 0.00004 0.00003 1.90329 A42 2.35368 -0.00002 0.00000 -0.00006 -0.00006 2.35362 A43 2.02625 0.00000 0.00000 0.00003 0.00003 2.02628 A44 1.88350 0.00000 0.00000 -0.00006 -0.00006 1.88343 A45 1.40134 0.00001 0.00000 0.00185 0.00185 1.40320 D1 -0.57982 0.00003 0.00000 0.00576 0.00576 -0.57406 D2 -2.74343 0.00002 0.00000 0.00648 0.00648 -2.73695 D3 1.52581 0.00004 0.00000 0.00700 0.00700 1.53281 D4 2.95299 0.00001 0.00000 0.00416 0.00416 2.95715 D5 0.78938 0.00001 0.00000 0.00488 0.00488 0.79426 D6 -1.22456 0.00003 0.00000 0.00540 0.00540 -1.21916 D7 0.60045 0.00004 0.00000 -0.00018 -0.00018 0.60026 D8 -2.70954 0.00001 0.00000 -0.00105 -0.00105 -2.71059 D9 -2.95068 0.00005 0.00000 0.00150 0.00150 -2.94918 D10 0.02252 0.00002 0.00000 0.00063 0.00063 0.02315 D11 0.00816 -0.00005 0.00000 -0.00896 -0.00896 -0.00080 D12 -2.15817 -0.00002 0.00000 -0.00838 -0.00838 -2.16655 D13 2.09689 -0.00005 0.00000 -0.00974 -0.00974 2.08715 D14 2.17380 -0.00003 0.00000 -0.00969 -0.00969 2.16410 D15 0.00747 0.00000 0.00000 -0.00911 -0.00911 -0.00164 D16 -2.02065 -0.00003 0.00000 -0.01047 -0.01047 -2.03112 D17 -2.07954 -0.00002 0.00000 -0.01043 -0.01043 -2.08997 D18 2.03732 0.00001 0.00000 -0.00985 -0.00985 2.02748 D19 0.00920 -0.00002 0.00000 -0.01121 -0.01121 -0.00201 D20 0.56768 0.00002 0.00000 0.00789 0.00789 0.57557 D21 -2.96083 -0.00001 0.00000 0.00462 0.00462 -2.95621 D22 -1.15542 -0.00004 0.00000 0.00531 0.00532 -1.15010 D23 -1.24224 -0.00002 0.00000 0.00289 0.00288 -1.23936 D24 2.73209 0.00001 0.00000 0.00702 0.00702 2.73911 D25 -0.79642 -0.00002 0.00000 0.00374 0.00374 -0.79267 D26 1.00900 -0.00006 0.00000 0.00444 0.00444 1.01344 D27 0.92217 -0.00004 0.00000 0.00201 0.00201 0.92418 D28 -1.53875 0.00003 0.00000 0.00810 0.00810 -1.53066 D29 1.21592 0.00000 0.00000 0.00482 0.00483 1.22075 D30 3.02134 -0.00004 0.00000 0.00552 0.00552 3.02686 D31 2.93451 -0.00002 0.00000 0.00309 0.00309 2.93760 D32 -0.59862 0.00000 0.00000 -0.00245 -0.00245 -0.60107 D33 2.71213 0.00000 0.00000 -0.00387 -0.00386 2.70827 D34 2.94822 0.00002 0.00000 0.00097 0.00098 2.94920 D35 -0.02420 0.00001 0.00000 -0.00044 -0.00044 -0.02465 D36 1.19595 0.00003 0.00000 0.00038 0.00039 1.19634 D37 -1.77648 0.00002 0.00000 -0.00103 -0.00103 -1.77751 D38 1.63099 0.00001 0.00000 0.00148 0.00148 1.63247 D39 -1.34144 0.00001 0.00000 0.00006 0.00006 -1.34138 D40 -0.87669 0.00000 0.00000 0.00329 0.00329 -0.87341 D41 1.06519 0.00004 0.00000 0.00421 0.00421 1.06940 D42 -2.98475 0.00001 0.00000 0.00352 0.00352 -2.98123 D43 -1.04286 0.00004 0.00000 0.00444 0.00444 -1.03842 D44 1.18218 0.00003 0.00000 0.00351 0.00351 1.18568 D45 3.12406 0.00007 0.00000 0.00443 0.00443 3.12849 D46 0.00147 0.00000 0.00000 -0.00143 -0.00143 0.00004 D47 -2.97235 0.00002 0.00000 -0.00054 -0.00054 -2.97289 D48 2.97454 0.00000 0.00000 0.00000 0.00000 2.97454 D49 0.00072 0.00003 0.00000 0.00089 0.00089 0.00162 D50 0.81576 0.00002 0.00000 -0.00324 -0.00324 0.81252 D51 1.93472 0.00008 0.00000 0.00325 0.00325 1.93797 D52 -0.01262 0.00002 0.00000 0.00110 0.00110 -0.01153 D53 -2.68636 0.00005 0.00000 0.00354 0.00354 -2.68283 D54 -1.20937 0.00004 0.00000 0.00201 0.00201 -1.20736 D55 3.12648 -0.00003 0.00000 -0.00015 -0.00015 3.12633 D56 0.45274 0.00001 0.00000 0.00229 0.00229 0.45503 D57 0.01787 -0.00001 0.00000 0.00052 0.00052 0.01839 D58 -3.12175 0.00002 0.00000 0.00150 0.00150 -3.12026 D59 -1.84779 -0.00001 0.00000 -0.00499 -0.00499 -1.85278 D60 1.79943 0.00000 0.00000 -0.00584 -0.00584 1.79359 D61 0.00249 -0.00002 0.00000 -0.00217 -0.00217 0.00033 D62 -2.63347 0.00000 0.00000 -0.00302 -0.00302 -2.63649 D63 2.64252 -0.00001 0.00000 -0.00497 -0.00497 2.63755 D64 0.00656 0.00000 0.00000 -0.00582 -0.00582 0.00074 D65 -1.39829 0.00006 0.00000 -0.00266 -0.00266 -1.40095 D66 2.30572 0.00007 0.00000 0.00035 0.00035 2.30607 D67 0.00841 0.00001 0.00000 0.00256 0.00256 0.01097 D68 -3.13013 0.00000 0.00000 0.00336 0.00336 -3.12677 D69 2.67804 0.00001 0.00000 0.00336 0.00336 2.68140 D70 -0.46049 0.00000 0.00000 0.00416 0.00416 -0.45633 D71 -0.01631 0.00000 0.00000 -0.00187 -0.00187 -0.01818 D72 3.12287 0.00001 0.00000 -0.00250 -0.00250 3.12037 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.019740 0.001800 NO RMS Displacement 0.004927 0.001200 NO Predicted change in Energy=-2.193692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463532 -1.008743 1.970758 2 6 0 0.734098 -0.503352 2.698698 3 6 0 0.702413 0.997278 2.952283 4 6 0 -0.519336 1.663605 2.421419 5 6 0 -1.731537 0.974329 2.407849 6 6 0 -1.702689 -0.402758 2.175585 7 1 0 1.624599 1.479162 2.527029 8 1 0 1.671603 -0.779971 2.143656 9 1 0 0.780174 -1.043697 3.685374 10 1 0 -0.402338 -2.047582 1.607462 11 1 0 -0.502439 2.765710 2.419221 12 1 0 -2.687624 1.517084 2.418053 13 1 0 -2.635644 -0.957143 1.999195 14 1 0 0.730988 1.185151 4.062474 15 6 0 1.189381 1.860216 0.175837 16 6 0 -0.210250 1.368111 0.293737 17 6 0 -0.178869 -0.022219 0.059804 18 6 0 1.239916 -0.387331 -0.201825 19 8 0 2.037800 0.771116 -0.108899 20 1 0 -1.050004 2.035600 0.086226 21 1 0 -0.990441 -0.620257 -0.361499 22 8 0 1.826874 -1.423493 -0.469283 23 8 0 1.728255 2.951647 0.265793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489844 0.000000 3 C 2.519314 1.522235 0.000000 4 C 2.710656 2.518667 1.489455 0.000000 5 C 2.394047 2.889203 2.494203 1.394532 0.000000 6 C 1.394519 2.494333 2.889269 2.393870 1.396834 7 H 3.295361 2.180097 1.124047 2.154444 3.395985 8 H 2.154306 1.124057 2.179868 3.293695 3.837803 9 H 2.118475 1.125889 2.170034 3.258189 3.466005 10 H 1.102231 2.206111 3.507163 3.801200 3.396959 11 H 3.801202 3.506266 2.205261 1.102237 2.172524 12 H 3.395064 3.983605 3.471015 2.173236 1.099450 13 H 2.172910 3.471367 3.983812 3.394901 2.171402 14 H 3.258117 2.170469 1.126337 2.117851 2.974267 15 C 3.766270 3.486913 2.947958 2.828605 3.781328 16 C 2.919930 3.190299 2.835197 2.170226 2.634170 17 C 2.169333 2.833506 3.190998 2.921497 2.986169 18 C 2.829842 2.946582 3.486324 3.765995 4.182589 19 O 3.708037 3.347612 3.347424 3.706479 4.536873 20 H 3.628145 4.056391 3.516157 2.423451 2.642105 21 H 2.422390 3.514613 4.057502 3.630784 3.280429 22 O 3.372207 3.475187 4.339547 4.836428 5.166210 23 O 4.836892 4.341012 3.476944 3.370079 4.524196 6 7 8 9 10 6 C 0.000000 7 H 3.838747 0.000000 8 H 3.395461 2.291913 0.000000 9 H 2.975714 2.901661 1.800303 0.000000 10 H 2.172354 4.170371 2.489090 2.593037 0.000000 11 H 3.396932 2.488197 4.168243 4.214241 4.882290 12 H 2.171331 4.313767 4.935040 4.493253 4.311198 13 H 1.099482 4.935976 4.313309 3.810315 2.515982 14 H 3.464764 1.800715 2.903157 2.261058 4.214507 15 C 4.181401 2.421305 3.327978 4.573512 4.455783 16 C 2.984075 2.892507 3.402621 4.277962 3.664659 17 C 2.635027 3.404973 2.888057 3.886893 2.558764 18 C 3.783021 3.328427 2.416982 3.968942 2.954141 19 O 4.537412 2.760468 2.759344 4.389952 4.104293 20 H 3.276737 3.663420 4.423529 5.077941 4.405224 21 H 2.644125 4.426012 3.658932 4.437517 2.501984 22 O 4.527146 4.176626 2.695493 4.301279 3.109943 23 O 5.164369 2.700397 4.177864 5.343703 5.597480 11 12 13 14 15 11 H 0.000000 12 H 2.516764 0.000000 13 H 4.311220 2.509968 0.000000 14 H 2.592257 3.808046 4.492299 0.000000 15 C 2.952109 4.491819 5.088512 3.971371 0.000000 16 C 2.560535 3.266847 3.768014 3.888802 1.488299 17 C 3.666619 3.771558 3.266659 4.278662 2.330050 18 C 4.455037 5.090789 4.493233 4.573397 2.279616 19 O 4.101538 5.410322 5.410362 4.390847 1.409620 20 H 2.505145 2.896217 3.889757 4.439116 2.248030 21 H 4.408551 3.895454 2.897078 5.078814 3.345609 22 O 5.596301 6.112642 5.121029 5.342547 3.406658 23 O 3.106094 5.117634 6.109576 4.304629 1.220532 16 17 18 19 20 16 C 0.000000 17 C 1.410223 0.000000 18 C 2.330267 1.488189 0.000000 19 O 2.360561 2.360394 1.409700 0.000000 20 H 1.092606 2.234770 3.346237 3.342383 0.000000 21 H 2.234198 1.092609 2.248164 3.342150 2.693989 22 O 3.539086 2.503299 1.220526 2.233982 4.533248 23 O 2.503231 3.538846 3.406745 2.234038 2.930889 21 22 23 21 H 0.000000 22 O 2.931564 0.000000 23 O 4.532471 4.437557 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 1.370843 1.355895 0.131855 2 6 0 0.968071 0.763110 1.438001 3 6 0 0.968586 -0.759124 1.440224 4 6 0 1.370674 -1.354759 0.135608 5 6 0 2.306260 -0.699087 -0.664075 6 6 0 2.306259 0.697745 -0.665967 7 1 0 -0.041316 -1.144022 1.749146 8 1 0 -0.042724 1.147886 1.744181 9 1 0 1.695267 1.133756 2.213522 10 1 0 1.211898 2.441578 0.027248 11 1 0 1.211342 -2.440707 0.034335 12 1 0 2.914936 -1.256596 -1.390358 13 1 0 2.913750 1.253368 -1.394731 14 1 0 1.697846 -1.127300 2.215635 15 6 0 -1.424962 -1.140417 -0.237870 16 6 0 -0.291775 -0.704944 -1.098850 17 6 0 -0.292971 0.705278 -1.098766 18 6 0 -1.426408 1.139199 -0.237522 19 8 0 -2.076939 -0.001150 0.275963 20 1 0 0.066615 -1.346930 -1.907058 21 1 0 0.064000 1.347058 -1.907768 22 8 0 -1.889185 2.217761 0.097478 23 8 0 -1.886261 -2.219795 0.096562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200531 0.8803175 0.6751167 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 470.5192699896 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001830 -0.000202 -0.001965 Ang= -0.31 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) = -0.504184907212E-01 A.U. after 13 cycles NFock= 12 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 0.000122109 0.000079411 -0.000069395 2 6 0.000091569 0.000131109 -0.000163310 3 6 0.000149193 -0.000223442 0.000052452 4 6 -0.000119125 0.000160630 -0.000187721 5 6 -0.000007121 -0.000330408 0.000050785 6 6 -0.000069376 0.000237660 0.000034172 7 1 -0.000045505 -0.000016580 -0.000045330 8 1 -0.000004907 -0.000001788 0.000006960 9 1 -0.000030376 -0.000094245 0.000109015 10 1 -0.000008506 -0.000020843 0.000024748 11 1 -0.000073171 0.000034828 -0.000046404 12 1 0.000005231 0.000011046 -0.000061063 13 1 -0.000011522 0.000026382 0.000024366 14 1 0.000021317 -0.000016251 -0.000097125 15 6 -0.000059273 -0.000017899 0.000062620 16 6 0.000200660 0.000182019 0.000158784 17 6 -0.000142393 -0.000118917 0.000147768 18 6 0.000017774 0.000069785 0.000011556 19 8 -0.000070929 -0.000012294 -0.000046949 20 1 -0.000002586 -0.000050763 -0.000034379 21 1 0.000012011 -0.000008555 -0.000040293 22 8 -0.000003366 -0.000004365 0.000054462 23 8 0.000028293 -0.000016521 0.000054278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330408 RMS 0.000096467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363804 RMS 0.000065087 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 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02619 0.00238 0.00503 0.00768 0.01021 Eigenvalues --- 0.01225 0.01422 0.01845 0.01947 0.02003 Eigenvalues --- 0.02466 0.02663 0.02987 0.03431 0.03872 Eigenvalues --- 0.04469 0.05220 0.05590 0.06005 0.06551 Eigenvalues --- 0.06981 0.07542 0.08460 0.08818 0.09342 Eigenvalues --- 0.10430 0.10779 0.11277 0.11744 0.12097 Eigenvalues --- 0.12986 0.15833 0.16646 0.18077 0.19450 Eigenvalues --- 0.20442 0.22808 0.26797 0.27514 0.30031 Eigenvalues --- 0.30723 0.32096 0.33251 0.34442 0.35087 Eigenvalues --- 0.35340 0.36234 0.36882 0.37335 0.38276 Eigenvalues --- 0.39012 0.41798 0.46956 0.47731 0.50345 Eigenvalues --- 0.55763 0.60184 0.72304 0.77206 0.86883 Eigenvalues --- 1.18759 1.20266 1.48753 Eigenvectors required to have negative eigenvalues: R12 D7 D62 D63 D60 1 -0.31176 0.24969 0.24817 -0.24779 0.22268 D1 D69 D70 D8 D33 1 -0.21686 -0.21355 -0.20690 0.20536 -0.19838 RFO step: Lambda0=1.719634717D-07 Lambda=-1.80238268D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117725 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81540 -0.00004 0.00000 -0.00020 -0.00020 2.81519 R2 2.63526 0.00010 0.00000 0.00004 0.00004 2.63530 R3 2.08291 0.00001 0.00000 0.00007 0.00007 2.08298 R4 2.87661 -0.00010 0.00000 -0.00036 -0.00036 2.87625 R5 2.12416 -0.00001 0.00000 -0.00007 -0.00007 2.12409 R6 2.12762 0.00014 0.00000 0.00082 0.00082 2.12844 R7 2.81466 0.00018 0.00000 0.00066 0.00066 2.81532 R8 2.12414 -0.00003 0.00000 -0.00010 -0.00010 2.12404 R9 2.12847 -0.00010 0.00000 -0.00060 -0.00060 2.12787 R10 2.63528 0.00002 0.00000 -0.00017 -0.00017 2.63512 R11 2.08293 0.00005 0.00000 0.00003 0.00003 2.08295 R12 4.10113 -0.00036 0.00000 0.00186 0.00186 4.10300 R13 4.57966 -0.00005 0.00000 0.00130 0.00130 4.58095 R14 2.63963 -0.00025 0.00000 -0.00041 -0.00041 2.63923 R15 2.07766 0.00000 0.00000 0.00006 0.00006 2.07772 R16 2.07772 -0.00001 0.00000 -0.00001 -0.00001 2.07771 R17 4.73404 0.00001 0.00000 0.00004 0.00004 4.73408 R18 2.81248 -0.00009 0.00000 -0.00043 -0.00043 2.81205 R19 2.66380 -0.00003 0.00000 0.00021 0.00021 2.66401 R20 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R21 2.66494 0.00005 0.00000 -0.00004 -0.00004 2.66490 R22 2.06473 0.00003 0.00000 -0.00011 -0.00011 2.06462 R23 2.81227 -0.00003 0.00000 0.00019 0.00019 2.81246 R24 2.06473 0.00001 0.00000 0.00003 0.00003 2.06476 R25 2.66395 -0.00003 0.00000 -0.00020 -0.00020 2.66374 R26 2.30646 -0.00001 0.00000 0.00002 0.00002 2.30648 A1 2.08878 0.00006 0.00000 0.00011 0.00011 2.08889 A2 2.02209 -0.00004 0.00000 -0.00002 -0.00001 2.02207 A3 2.10285 -0.00002 0.00000 -0.00014 -0.00014 2.10270 A4 1.98130 -0.00006 0.00000 -0.00013 -0.00013 1.98117 A5 1.92379 0.00001 0.00000 0.00046 0.00046 1.92425 A6 1.87369 -0.00001 0.00000 -0.00086 -0.00086 1.87282 A7 1.92007 0.00003 0.00000 0.00048 0.00048 1.92055 A8 1.90496 0.00003 0.00000 0.00034 0.00034 1.90530 A9 1.85510 -0.00001 0.00000 -0.00033 -0.00033 1.85477 A10 1.98091 0.00001 0.00000 0.00020 0.00020 1.98111 A11 1.92039 -0.00002 0.00000 -0.00009 -0.00009 1.92030 A12 1.90509 0.00001 0.00000 0.00034 0.00034 1.90543 A13 1.92445 -0.00002 0.00000 -0.00047 -0.00047 1.92398 A14 1.87287 0.00001 0.00000 -0.00017 -0.00017 1.87269 A15 1.85519 0.00001 0.00000 0.00021 0.00021 1.85540 A16 2.08905 -0.00001 0.00000 0.00016 0.00016 2.08921 A17 2.02133 0.00005 0.00000 0.00066 0.00066 2.02199 A18 1.74334 -0.00018 0.00000 -0.00085 -0.00085 1.74249 A19 2.20399 -0.00016 0.00000 -0.00089 -0.00089 2.20310 A20 2.10310 -0.00002 0.00000 0.00009 0.00009 2.10319 A21 1.61777 0.00006 0.00000 -0.00027 -0.00027 1.61750 A22 1.44663 0.00006 0.00000 -0.00077 -0.00077 1.44586 A23 1.70319 0.00004 0.00000 -0.00121 -0.00121 1.70198 A24 2.06116 0.00000 0.00000 0.00024 0.00024 2.06140 A25 2.10809 0.00000 0.00000 -0.00028 -0.00028 2.10781 A26 2.10155 0.00000 0.00000 -0.00005 -0.00005 2.10150 A27 2.06142 0.00001 0.00000 -0.00003 -0.00003 2.06139 A28 2.10753 0.00002 0.00000 0.00033 0.00033 2.10786 A29 2.10162 -0.00004 0.00000 -0.00035 -0.00035 2.10127 A30 1.90345 -0.00005 0.00000 -0.00024 -0.00024 1.90321 A31 2.35328 0.00005 0.00000 0.00046 0.00046 2.35373 A32 2.02645 0.00000 0.00000 -0.00021 -0.00021 2.02624 A33 1.73816 -0.00009 0.00000 -0.00100 -0.00100 1.73715 A34 1.87553 -0.00013 0.00000 -0.00039 -0.00039 1.87514 A35 1.86703 0.00007 0.00000 0.00043 0.00043 1.86745 A36 2.10104 0.00001 0.00000 0.00113 0.00113 2.10217 A37 2.19925 -0.00005 0.00000 -0.00075 -0.00075 2.19850 A38 1.86738 -0.00007 0.00000 -0.00032 -0.00032 1.86706 A39 2.19822 0.00004 0.00000 0.00022 0.00022 2.19845 A40 2.10142 0.00003 0.00000 -0.00012 -0.00012 2.10130 A41 1.90329 0.00002 0.00000 0.00006 0.00006 1.90334 A42 2.35362 -0.00002 0.00000 -0.00016 -0.00016 2.35346 A43 2.02628 0.00000 0.00000 0.00010 0.00010 2.02637 A44 1.88343 0.00004 0.00000 0.00011 0.00011 1.88354 A45 1.40320 -0.00013 0.00000 -0.00021 -0.00021 1.40299 D1 -0.57406 0.00001 0.00000 -0.00115 -0.00115 -0.57521 D2 -2.73695 0.00000 0.00000 -0.00204 -0.00204 -2.73898 D3 1.53281 0.00001 0.00000 -0.00140 -0.00140 1.53141 D4 2.95715 0.00003 0.00000 -0.00098 -0.00098 2.95617 D5 0.79426 0.00002 0.00000 -0.00187 -0.00187 0.79239 D6 -1.21916 0.00002 0.00000 -0.00123 -0.00123 -1.22039 D7 0.60026 0.00005 0.00000 0.00004 0.00004 0.60031 D8 -2.71059 0.00000 0.00000 -0.00036 -0.00036 -2.71095 D9 -2.94918 0.00003 0.00000 -0.00010 -0.00010 -2.94928 D10 0.02315 -0.00001 0.00000 -0.00051 -0.00051 0.02265 D11 -0.00080 -0.00002 0.00000 0.00201 0.00201 0.00121 D12 -2.16655 0.00002 0.00000 0.00256 0.00256 -2.16399 D13 2.08715 0.00001 0.00000 0.00216 0.00216 2.08932 D14 2.16410 -0.00002 0.00000 0.00289 0.00289 2.16699 D15 -0.00164 0.00002 0.00000 0.00343 0.00343 0.00179 D16 -2.03112 0.00001 0.00000 0.00304 0.00304 -2.02808 D17 -2.08997 0.00001 0.00000 0.00296 0.00296 -2.08701 D18 2.02748 0.00004 0.00000 0.00350 0.00350 2.03098 D19 -0.00201 0.00003 0.00000 0.00310 0.00310 0.00110 D20 0.57557 -0.00002 0.00000 -0.00214 -0.00214 0.57344 D21 -2.95621 0.00006 0.00000 0.00031 0.00031 -2.95590 D22 -1.15010 0.00002 0.00000 -0.00134 -0.00134 -1.15144 D23 -1.23936 0.00003 0.00000 -0.00047 -0.00047 -1.23983 D24 2.73911 -0.00005 0.00000 -0.00247 -0.00247 2.73663 D25 -0.79267 0.00003 0.00000 -0.00003 -0.00003 -0.79270 D26 1.01344 -0.00001 0.00000 -0.00168 -0.00168 1.01176 D27 0.92418 0.00000 0.00000 -0.00081 -0.00081 0.92337 D28 -1.53066 -0.00004 0.00000 -0.00257 -0.00257 -1.53322 D29 1.22075 0.00003 0.00000 -0.00012 -0.00012 1.22063 D30 3.02686 0.00000 0.00000 -0.00177 -0.00177 3.02508 D31 2.93760 0.00001 0.00000 -0.00091 -0.00091 2.93669 D32 -0.60107 0.00006 0.00000 0.00104 0.00104 -0.60003 D33 2.70827 0.00010 0.00000 0.00173 0.00173 2.71000 D34 2.94920 -0.00003 0.00000 -0.00166 -0.00166 2.94754 D35 -0.02465 0.00001 0.00000 -0.00096 -0.00096 -0.02561 D36 1.19634 -0.00011 0.00000 -0.00009 -0.00009 1.19625 D37 -1.77751 -0.00007 0.00000 0.00061 0.00061 -1.77690 D38 1.63247 -0.00010 0.00000 -0.00046 -0.00046 1.63202 D39 -1.34138 -0.00006 0.00000 0.00024 0.00024 -1.34113 D40 -0.87341 0.00003 0.00000 -0.00039 -0.00039 -0.87379 D41 1.06940 0.00003 0.00000 -0.00044 -0.00044 1.06896 D42 -2.98123 0.00005 0.00000 -0.00035 -0.00035 -2.98158 D43 -1.03842 0.00005 0.00000 -0.00041 -0.00041 -1.03883 D44 1.18568 0.00005 0.00000 -0.00023 -0.00023 1.18545 D45 3.12849 0.00005 0.00000 -0.00029 -0.00029 3.12820 D46 0.00004 -0.00004 0.00000 0.00017 0.00017 0.00021 D47 -2.97289 0.00000 0.00000 0.00051 0.00051 -2.97238 D48 2.97454 -0.00008 0.00000 -0.00055 -0.00055 2.97399 D49 0.00162 -0.00004 0.00000 -0.00021 -0.00021 0.00140 D50 0.81252 -0.00009 0.00000 0.00148 0.00148 0.81400 D51 1.93797 -0.00010 0.00000 0.00027 0.00027 1.93824 D52 -0.01153 0.00005 0.00000 0.00097 0.00097 -0.01056 D53 -2.68283 0.00001 0.00000 -0.00029 -0.00029 -2.68311 D54 -1.20736 -0.00008 0.00000 0.00025 0.00025 -1.20711 D55 3.12633 0.00008 0.00000 0.00094 0.00094 3.12727 D56 0.45503 0.00004 0.00000 -0.00031 -0.00031 0.45472 D57 0.01839 -0.00005 0.00000 -0.00131 -0.00131 0.01708 D58 -3.12026 -0.00007 0.00000 -0.00129 -0.00129 -3.12154 D59 -1.85278 0.00009 0.00000 0.00086 0.00086 -1.85192 D60 1.79359 0.00009 0.00000 0.00136 0.00136 1.79495 D61 0.00033 -0.00004 0.00000 -0.00025 -0.00025 0.00008 D62 -2.63649 -0.00004 0.00000 0.00025 0.00025 -2.63624 D63 2.63755 0.00003 0.00000 0.00177 0.00177 2.63933 D64 0.00074 0.00003 0.00000 0.00227 0.00227 0.00301 D65 -1.40095 0.00003 0.00000 0.00158 0.00158 -1.39936 D66 2.30607 -0.00006 0.00000 -0.00040 -0.00040 2.30567 D67 0.01097 0.00001 0.00000 -0.00054 -0.00054 0.01043 D68 -3.12677 -0.00003 0.00000 -0.00068 -0.00068 -3.12745 D69 2.68140 0.00002 0.00000 -0.00088 -0.00088 2.68052 D70 -0.45633 -0.00002 0.00000 -0.00102 -0.00102 -0.45736 D71 -0.01818 0.00002 0.00000 0.00115 0.00115 -0.01703 D72 3.12037 0.00005 0.00000 0.00126 0.00126 3.12162 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006051 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-8.151231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463687 -1.008649 1.970704 2 6 0 0.733986 -0.503854 2.698768 3 6 0 0.703253 0.996768 2.951372 4 6 0 -0.519274 1.663607 2.421969 5 6 0 -1.731356 0.974299 2.408292 6 6 0 -1.702771 -0.402511 2.175659 7 1 0 1.624661 1.477993 2.523827 8 1 0 1.671778 -0.782109 2.145104 9 1 0 0.778301 -1.044182 3.686028 10 1 0 -0.402802 -2.047463 1.607176 11 1 0 -0.502328 2.765723 2.418542 12 1 0 -2.687352 1.517290 2.418096 13 1 0 -2.635997 -0.956278 1.998793 14 1 0 0.733790 1.185697 4.061008 15 6 0 1.188593 1.861020 0.176359 16 6 0 -0.210633 1.368196 0.293205 17 6 0 -0.178834 -0.022184 0.059742 18 6 0 1.240386 -0.386646 -0.200994 19 8 0 2.037513 0.772240 -0.108668 20 1 0 -1.051370 2.034515 0.086217 21 1 0 -0.989776 -0.620670 -0.362178 22 8 0 1.827960 -1.422778 -0.467247 23 8 0 1.727356 2.952439 0.267173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489736 0.000000 3 C 2.518959 1.522044 0.000000 4 C 2.710661 2.518961 1.489803 0.000000 5 C 2.393857 2.889155 2.494546 1.394444 0.000000 6 C 1.394539 2.494333 2.889406 2.393779 1.396618 7 H 3.294015 2.179823 1.123995 2.154364 3.395572 8 H 2.154518 1.124022 2.180025 3.295283 3.838692 9 H 2.118050 1.126322 2.170444 3.257862 3.464859 10 H 1.102268 2.206034 3.506788 3.801249 3.396747 11 H 3.801044 3.506726 2.206023 1.102251 2.172513 12 H 3.394880 3.983635 3.471531 2.173013 1.099483 13 H 2.173122 3.471517 3.984016 3.394612 2.170988 14 H 3.258601 2.170319 1.126020 2.117785 2.975416 15 C 3.766258 3.487383 2.946724 2.828170 3.780728 16 C 2.920176 3.191176 2.835312 2.171212 2.634643 17 C 2.169338 2.833672 3.190276 2.921970 2.986468 18 C 2.829668 2.945979 3.484214 3.765617 4.182319 19 O 3.708282 3.348029 3.345819 3.706187 4.536551 20 H 3.627328 4.056628 3.516352 2.424137 2.641680 21 H 2.422732 3.514880 4.057346 3.631910 3.281672 22 O 3.371462 3.473449 4.336602 4.835582 5.165601 23 O 4.836621 4.341129 3.475394 3.369211 4.523287 6 7 8 9 10 6 C 0.000000 7 H 3.837881 0.000000 8 H 3.395970 2.292098 0.000000 9 H 2.974673 2.903171 1.800397 0.000000 10 H 2.172317 4.168897 2.488849 2.592914 0.000000 11 H 3.396728 2.488657 4.169966 4.214487 4.882108 12 H 2.171132 4.313488 4.935967 4.492165 4.310943 13 H 1.099476 4.935032 4.313776 3.809451 2.516189 14 H 3.466090 1.800560 2.902201 2.261626 4.215028 15 C 4.181000 2.418154 3.330998 4.574528 4.456008 16 C 2.984210 2.890680 3.405408 4.278878 3.664720 17 C 2.635173 3.402182 2.889806 3.887227 2.558606 18 C 3.782975 3.324033 2.417987 3.969233 2.954294 19 O 4.537391 2.756550 2.762109 4.391437 4.104873 20 H 3.275544 3.662349 4.425824 5.077865 4.404146 21 H 2.645103 4.423651 3.660108 4.437728 2.501725 22 O 4.526805 4.171610 2.694295 4.300559 3.109623 23 O 5.163699 2.697596 4.180497 5.344366 5.597518 11 12 13 14 15 11 H 0.000000 12 H 2.516527 0.000000 13 H 4.310686 2.509381 0.000000 14 H 2.592714 3.809636 4.494024 0.000000 15 C 2.950438 4.490710 5.087820 3.969056 0.000000 16 C 2.560317 3.266730 3.767572 3.888647 1.488073 17 C 3.666198 3.771535 3.266512 4.278082 2.330217 18 C 4.453813 5.090356 4.493315 4.570948 2.279710 19 O 4.100190 5.409619 5.410255 4.388262 1.409733 20 H 2.505165 2.895101 3.887651 4.439173 2.248480 21 H 4.408816 3.896480 2.897733 5.079194 3.345758 22 O 5.594780 6.112057 5.121122 5.339143 3.406809 23 O 3.103989 5.116226 6.108635 4.301365 1.220537 16 17 18 19 20 16 C 0.000000 17 C 1.410203 0.000000 18 C 2.330055 1.488287 0.000000 19 O 2.360260 2.360437 1.409593 0.000000 20 H 1.092550 2.234286 3.346141 3.342532 0.000000 21 H 2.234318 1.092625 2.248192 3.341997 2.693485 22 O 3.538882 2.503319 1.220535 2.233964 4.533183 23 O 2.503259 3.539064 3.406730 2.233993 2.932005 21 22 23 21 H 0.000000 22 O 2.931562 0.000000 23 O 4.532770 4.437569 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 1.371574 1.355272 0.131012 2 6 0 0.968212 0.764131 1.437598 3 6 0 0.966361 -0.757909 1.440754 4 6 0 1.369885 -1.355382 0.137025 5 6 0 2.305955 -0.700775 -0.662811 6 6 0 2.306773 0.695839 -0.666039 7 1 0 -0.044835 -1.140935 1.747573 8 1 0 -0.041429 1.151158 1.744613 9 1 0 1.697101 1.134620 2.212233 10 1 0 1.213430 2.441003 0.025311 11 1 0 1.208965 -2.441092 0.035559 12 1 0 2.914071 -1.259300 -1.388833 13 1 0 2.914596 1.250071 -1.395578 14 1 0 1.693271 -1.126997 2.217476 15 6 0 -1.425040 -1.140220 -0.238001 16 6 0 -0.292270 -0.705139 -1.099336 17 6 0 -0.292490 0.705064 -1.099495 18 6 0 -1.425626 1.139490 -0.237942 19 8 0 -2.076990 -0.000459 0.275082 20 1 0 0.067112 -1.346818 -1.907271 21 1 0 0.064300 1.346665 -1.908740 22 8 0 -1.887371 2.218352 0.097549 23 8 0 -1.886464 -2.219217 0.097502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200139 0.8805445 0.6752726 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 470.5361538420 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 0.000096 0.000242 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) = -0.504190796952E-01 A.U. after 12 cycles NFock= 11 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 -0.000039011 -0.000037087 -0.000084563 2 6 0.000030883 -0.000080980 0.000093738 3 6 -0.000075771 0.000012293 -0.000144891 4 6 0.000011500 0.000002933 -0.000136156 5 6 0.000037377 0.000088897 0.000083144 6 6 0.000040004 -0.000079058 -0.000042136 7 1 0.000015693 0.000005634 -0.000007817 8 1 -0.000016825 0.000031043 -0.000028146 9 1 -0.000003337 0.000062805 -0.000061611 10 1 -0.000007647 -0.000004001 0.000026536 11 1 -0.000036822 -0.000008792 0.000035873 12 1 0.000001190 0.000003980 -0.000036296 13 1 0.000003219 -0.000021414 0.000025163 14 1 0.000035908 -0.000006418 0.000081107 15 6 0.000018306 -0.000044663 -0.000060333 16 6 0.000007131 -0.000006921 0.000136510 17 6 -0.000005508 0.000030040 0.000042276 18 6 -0.000024342 0.000009332 0.000006858 19 8 -0.000025978 0.000029061 0.000003547 20 1 0.000029221 0.000030703 -0.000028141 21 1 0.000008092 0.000000848 0.000008126 22 8 0.000001995 0.000002151 0.000038555 23 8 -0.000005278 -0.000020388 0.000048658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144891 RMS 0.000047918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198100 RMS 0.000035317 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 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02609 0.00182 0.00602 0.00683 0.01054 Eigenvalues --- 0.01245 0.01652 0.01874 0.01990 0.02039 Eigenvalues --- 0.02469 0.02638 0.02955 0.03438 0.03998 Eigenvalues --- 0.04513 0.05241 0.05587 0.06039 0.06593 Eigenvalues --- 0.06969 0.07557 0.08535 0.08808 0.09334 Eigenvalues --- 0.10413 0.10767 0.11287 0.11771 0.12114 Eigenvalues --- 0.12996 0.15857 0.16627 0.18061 0.19472 Eigenvalues --- 0.20418 0.22745 0.26820 0.27680 0.29993 Eigenvalues --- 0.30719 0.32103 0.33254 0.34447 0.35123 Eigenvalues --- 0.35341 0.36259 0.36881 0.37322 0.38277 Eigenvalues --- 0.39016 0.41796 0.46962 0.47868 0.50317 Eigenvalues --- 0.55772 0.59801 0.72313 0.77189 0.86770 Eigenvalues --- 1.18754 1.20268 1.47608 Eigenvectors required to have negative eigenvalues: R12 D63 D7 D62 D1 1 -0.32949 -0.25988 0.24920 0.22459 -0.21872 D8 D33 D60 D69 D70 1 0.20476 -0.20139 0.19833 -0.19366 -0.17913 RFO step: Lambda0=2.919112521D-11 Lambda=-4.09902911D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040893 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81519 0.00002 0.00000 0.00012 0.00012 2.81531 R2 2.63530 -0.00003 0.00000 -0.00008 -0.00008 2.63522 R3 2.08298 -0.00001 0.00000 -0.00004 -0.00004 2.08294 R4 2.87625 0.00002 0.00000 0.00011 0.00011 2.87635 R5 2.12409 -0.00001 0.00000 -0.00005 -0.00005 2.12405 R6 2.12844 -0.00008 0.00000 -0.00040 -0.00040 2.12804 R7 2.81532 -0.00004 0.00000 -0.00030 -0.00030 2.81502 R8 2.12404 0.00002 0.00000 0.00008 0.00008 2.12412 R9 2.12787 0.00008 0.00000 0.00037 0.00037 2.12824 R10 2.63512 -0.00002 0.00000 -0.00003 -0.00003 2.63509 R11 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R12 4.10300 -0.00020 0.00000 -0.00032 -0.00032 4.10268 R13 4.58095 -0.00003 0.00000 -0.00012 -0.00012 4.58083 R14 2.63923 0.00012 0.00000 0.00026 0.00026 2.63948 R15 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07771 R16 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R17 4.73408 0.00001 0.00000 -0.00016 -0.00016 4.73392 R18 2.81205 -0.00002 0.00000 0.00011 0.00011 2.81216 R19 2.66401 -0.00004 0.00000 -0.00011 -0.00011 2.66390 R20 2.30648 -0.00002 0.00000 0.00000 0.00000 2.30648 R21 2.66490 -0.00005 0.00000 -0.00003 -0.00003 2.66487 R22 2.06462 0.00003 0.00000 0.00004 0.00004 2.06466 R23 2.81246 -0.00003 0.00000 -0.00005 -0.00005 2.81241 R24 2.06476 -0.00001 0.00000 -0.00002 -0.00002 2.06474 R25 2.66374 0.00000 0.00000 0.00007 0.00007 2.66381 R26 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 A1 2.08889 -0.00003 0.00000 -0.00023 -0.00023 2.08865 A2 2.02207 0.00001 0.00000 0.00003 0.00003 2.02210 A3 2.10270 0.00002 0.00000 0.00015 0.00015 2.10285 A4 1.98117 0.00003 0.00000 -0.00001 -0.00001 1.98116 A5 1.92425 -0.00001 0.00000 -0.00003 -0.00003 1.92422 A6 1.87282 0.00001 0.00000 0.00010 0.00010 1.87292 A7 1.92055 -0.00001 0.00000 -0.00014 -0.00014 1.92041 A8 1.90530 -0.00003 0.00000 -0.00027 -0.00027 1.90503 A9 1.85477 0.00002 0.00000 0.00039 0.00039 1.85516 A10 1.98111 0.00002 0.00000 0.00014 0.00014 1.98125 A11 1.92030 0.00000 0.00000 0.00016 0.00016 1.92046 A12 1.90543 -0.00003 0.00000 -0.00032 -0.00032 1.90511 A13 1.92398 -0.00001 0.00000 0.00006 0.00006 1.92405 A14 1.87269 0.00003 0.00000 0.00022 0.00022 1.87291 A15 1.85540 0.00000 0.00000 -0.00029 -0.00029 1.85511 A16 2.08921 -0.00001 0.00000 0.00000 0.00000 2.08921 A17 2.02199 0.00001 0.00000 -0.00011 -0.00011 2.02187 A18 1.74249 -0.00010 0.00000 -0.00006 -0.00006 1.74244 A19 2.20310 -0.00009 0.00000 -0.00004 -0.00004 2.20305 A20 2.10319 0.00000 0.00000 0.00014 0.00014 2.10333 A21 1.61750 0.00004 0.00000 0.00001 0.00001 1.61751 A22 1.44586 0.00005 0.00000 0.00004 0.00004 1.44590 A23 1.70198 0.00004 0.00000 -0.00003 -0.00003 1.70195 A24 2.06140 0.00000 0.00000 0.00004 0.00004 2.06144 A25 2.10781 0.00000 0.00000 0.00008 0.00008 2.10789 A26 2.10150 -0.00001 0.00000 -0.00014 -0.00014 2.10135 A27 2.06139 0.00001 0.00000 0.00003 0.00003 2.06142 A28 2.10786 -0.00002 0.00000 -0.00006 -0.00006 2.10779 A29 2.10127 0.00002 0.00000 0.00008 0.00008 2.10135 A30 1.90321 0.00000 0.00000 0.00008 0.00008 1.90329 A31 2.35373 0.00000 0.00000 -0.00018 -0.00018 2.35356 A32 2.02624 0.00001 0.00000 0.00010 0.00010 2.02633 A33 1.73715 -0.00003 0.00000 -0.00012 -0.00012 1.73703 A34 1.87514 -0.00008 0.00000 -0.00013 -0.00013 1.87501 A35 1.86745 0.00002 0.00000 -0.00012 -0.00012 1.86734 A36 2.10217 -0.00002 0.00000 -0.00019 -0.00019 2.10198 A37 2.19850 0.00002 0.00000 0.00037 0.00037 2.19888 A38 1.86706 -0.00001 0.00000 0.00009 0.00009 1.86715 A39 2.19845 0.00001 0.00000 0.00001 0.00001 2.19845 A40 2.10130 0.00001 0.00000 0.00004 0.00004 2.10133 A41 1.90334 0.00000 0.00000 -0.00002 -0.00002 1.90332 A42 2.35346 0.00000 0.00000 0.00006 0.00006 2.35352 A43 2.02637 0.00000 0.00000 -0.00003 -0.00003 2.02634 A44 1.88354 -0.00001 0.00000 -0.00003 -0.00003 1.88351 A45 1.40299 -0.00006 0.00000 -0.00011 -0.00011 1.40288 D1 -0.57521 0.00002 0.00000 -0.00054 -0.00054 -0.57575 D2 -2.73898 0.00002 0.00000 -0.00032 -0.00032 -2.73931 D3 1.53141 0.00000 0.00000 -0.00082 -0.00082 1.53059 D4 2.95617 0.00002 0.00000 -0.00043 -0.00043 2.95574 D5 0.79239 0.00002 0.00000 -0.00021 -0.00021 0.79219 D6 -1.22039 0.00000 0.00000 -0.00071 -0.00071 -1.22110 D7 0.60031 0.00000 0.00000 0.00020 0.00020 0.60050 D8 -2.71095 -0.00001 0.00000 0.00053 0.00053 -2.71043 D9 -2.94928 -0.00001 0.00000 0.00004 0.00004 -2.94923 D10 0.02265 -0.00001 0.00000 0.00037 0.00037 0.02302 D11 0.00121 -0.00001 0.00000 0.00065 0.00065 0.00186 D12 -2.16399 0.00000 0.00000 0.00034 0.00034 -2.16365 D13 2.08932 0.00002 0.00000 0.00079 0.00079 2.09011 D14 2.16699 -0.00002 0.00000 0.00050 0.00050 2.16750 D15 0.00179 -0.00001 0.00000 0.00019 0.00019 0.00198 D16 -2.02808 0.00001 0.00000 0.00064 0.00064 -2.02745 D17 -2.08701 -0.00002 0.00000 0.00073 0.00073 -2.08628 D18 2.03098 -0.00001 0.00000 0.00042 0.00042 2.03139 D19 0.00110 0.00001 0.00000 0.00087 0.00087 0.00196 D20 0.57344 -0.00001 0.00000 -0.00050 -0.00050 0.57294 D21 -2.95590 0.00001 0.00000 -0.00038 -0.00038 -2.95628 D22 -1.15144 0.00001 0.00000 -0.00048 -0.00048 -1.15192 D23 -1.23983 -0.00001 0.00000 -0.00053 -0.00053 -1.24036 D24 2.73663 -0.00001 0.00000 -0.00013 -0.00013 2.73650 D25 -0.79270 0.00001 0.00000 -0.00001 -0.00001 -0.79271 D26 1.01176 0.00000 0.00000 -0.00011 -0.00011 1.01165 D27 0.92337 -0.00001 0.00000 -0.00016 -0.00016 0.92321 D28 -1.53322 -0.00001 0.00000 -0.00033 -0.00033 -1.53355 D29 1.22063 0.00001 0.00000 -0.00021 -0.00021 1.22042 D30 3.02508 0.00001 0.00000 -0.00031 -0.00031 3.02478 D31 2.93669 -0.00001 0.00000 -0.00036 -0.00036 2.93634 D32 -0.60003 0.00003 0.00000 0.00017 0.00017 -0.59986 D33 2.71000 0.00004 0.00000 0.00036 0.00036 2.71036 D34 2.94754 0.00001 0.00000 0.00010 0.00010 2.94765 D35 -0.02561 0.00002 0.00000 0.00029 0.00029 -0.02531 D36 1.19625 -0.00006 0.00000 0.00011 0.00011 1.19636 D37 -1.77690 -0.00005 0.00000 0.00030 0.00030 -1.77660 D38 1.63202 -0.00004 0.00000 0.00014 0.00014 1.63216 D39 -1.34113 -0.00003 0.00000 0.00033 0.00033 -1.34080 D40 -0.87379 0.00003 0.00000 -0.00010 -0.00010 -0.87390 D41 1.06896 0.00001 0.00000 -0.00032 -0.00032 1.06864 D42 -2.98158 0.00004 0.00000 -0.00010 -0.00010 -2.98168 D43 -1.03883 0.00002 0.00000 -0.00031 -0.00031 -1.03914 D44 1.18545 0.00002 0.00000 -0.00024 -0.00024 1.18521 D45 3.12820 0.00000 0.00000 -0.00045 -0.00045 3.12775 D46 0.00021 -0.00004 0.00000 -0.00005 -0.00005 0.00016 D47 -2.97238 -0.00003 0.00000 -0.00036 -0.00036 -2.97274 D48 2.97399 -0.00004 0.00000 -0.00022 -0.00022 2.97378 D49 0.00140 -0.00004 0.00000 -0.00053 -0.00053 0.00087 D50 0.81400 -0.00007 0.00000 0.00002 0.00002 0.81402 D51 1.93824 -0.00008 0.00000 -0.00051 -0.00051 1.93773 D52 -0.01056 0.00001 0.00000 -0.00029 -0.00029 -0.01085 D53 -2.68311 -0.00002 0.00000 -0.00053 -0.00053 -2.68364 D54 -1.20711 -0.00004 0.00000 0.00009 0.00009 -1.20702 D55 3.12727 0.00006 0.00000 0.00031 0.00031 3.12758 D56 0.45472 0.00002 0.00000 0.00007 0.00007 0.45479 D57 0.01708 -0.00002 0.00000 0.00010 0.00010 0.01718 D58 -3.12154 -0.00005 0.00000 -0.00037 -0.00037 -3.12192 D59 -1.85192 0.00006 0.00000 0.00058 0.00058 -1.85133 D60 1.79495 0.00004 0.00000 0.00031 0.00031 1.79526 D61 0.00008 -0.00001 0.00000 0.00035 0.00035 0.00043 D62 -2.63624 -0.00003 0.00000 0.00008 0.00008 -2.63617 D63 2.63933 0.00001 0.00000 0.00040 0.00040 2.63973 D64 0.00301 -0.00001 0.00000 0.00013 0.00013 0.00313 D65 -1.39936 -0.00001 0.00000 0.00015 0.00015 -1.39922 D66 2.30567 -0.00005 0.00000 0.00004 0.00004 2.30571 D67 0.01043 0.00000 0.00000 -0.00030 -0.00030 0.01012 D68 -3.12745 -0.00003 0.00000 -0.00057 -0.00057 -3.12802 D69 2.68052 0.00002 0.00000 -0.00006 -0.00006 2.68046 D70 -0.45736 -0.00001 0.00000 -0.00032 -0.00032 -0.45768 D71 -0.01703 0.00001 0.00000 0.00012 0.00012 -0.01691 D72 3.12162 0.00003 0.00000 0.00033 0.00033 3.12196 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002434 0.001800 NO RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-2.049358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463860 -1.008909 1.970453 2 6 0 0.733816 -0.504154 2.698669 3 6 0 0.703366 0.996609 2.950806 4 6 0 -0.519101 1.663532 2.421814 5 6 0 -1.731214 0.974309 2.408290 6 6 0 -1.702796 -0.402638 2.175630 7 1 0 1.624788 1.477723 2.523053 8 1 0 1.671623 -0.782615 2.145182 9 1 0 0.777687 -1.043815 3.686073 10 1 0 -0.403008 -2.047688 1.606889 11 1 0 -0.501928 2.765640 2.418487 12 1 0 -2.687214 1.517285 2.418036 13 1 0 -2.636085 -0.956446 1.999217 14 1 0 0.734545 1.185574 4.060619 15 6 0 1.188375 1.861278 0.176239 16 6 0 -0.210867 1.368343 0.293131 17 6 0 -0.178806 -0.022030 0.059756 18 6 0 1.240496 -0.386444 -0.200458 19 8 0 2.037482 0.772596 -0.108319 20 1 0 -1.051542 2.034813 0.086267 21 1 0 -0.989594 -0.620680 -0.362196 22 8 0 1.828331 -1.422617 -0.465959 23 8 0 1.726903 2.952797 0.267269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489800 0.000000 3 C 2.519049 1.522101 0.000000 4 C 2.710852 2.518991 1.489646 0.000000 5 C 2.393959 2.889039 2.494394 1.394428 0.000000 6 C 1.394498 2.494184 2.889361 2.393909 1.396754 7 H 3.294109 2.180025 1.124037 2.154306 3.395489 8 H 2.154536 1.123998 2.179952 3.295366 3.838660 9 H 2.118020 1.126110 2.170132 3.257260 3.464122 10 H 1.102245 2.206093 3.506839 3.801412 3.396887 11 H 3.801237 3.506725 2.205803 1.102246 2.172582 12 H 3.394892 3.983518 3.471452 2.173043 1.099479 13 H 2.173049 3.471315 3.983952 3.394775 2.171163 14 H 3.258945 2.170274 1.126217 2.117959 2.975700 15 C 3.766571 3.487772 2.946372 2.827930 3.780578 16 C 2.920400 3.191439 2.835003 2.171045 2.634504 17 C 2.169319 2.833582 3.189674 2.921684 2.986348 18 C 2.829336 2.945424 3.483075 3.764957 4.181899 19 O 3.708337 3.347957 3.344890 3.705598 4.536196 20 H 3.627640 4.056908 3.516128 2.424072 2.641669 21 H 2.422472 3.514629 4.056812 3.631763 3.281705 22 O 3.370666 3.472234 4.335029 4.834665 5.164971 23 O 4.836878 4.341479 3.475006 3.368799 4.522937 6 7 8 9 10 6 C 0.000000 7 H 3.837874 0.000000 8 H 3.395882 2.292185 0.000000 9 H 2.974112 2.903162 1.800470 0.000000 10 H 2.172350 4.168913 2.488827 2.593223 0.000000 11 H 3.396918 2.488490 4.170028 4.213803 4.882274 12 H 2.171162 4.313462 4.935934 4.491402 4.310985 13 H 1.099478 4.935040 4.313684 3.808799 2.516220 14 H 3.466443 1.800553 2.901858 2.261044 4.215305 15 C 4.181119 2.417666 3.331732 4.574622 4.456375 16 C 2.984297 2.890354 3.405948 4.278761 3.664989 17 C 2.635210 3.401476 2.889910 3.887042 2.558745 18 C 3.782727 3.322697 2.417612 3.968810 2.954207 19 O 4.537321 2.755293 2.762390 4.391337 4.105110 20 H 3.275781 3.662106 4.426360 5.077661 4.404509 21 H 2.645139 4.423003 3.659951 4.437433 2.501545 22 O 4.526279 4.169844 2.692994 4.299617 3.109064 23 O 5.163683 2.697190 4.181258 5.344356 5.597852 11 12 13 14 15 11 H 0.000000 12 H 2.516717 0.000000 13 H 4.310955 2.509456 0.000000 14 H 2.592696 3.810058 4.494304 0.000000 15 C 2.950029 4.490454 5.088154 3.968746 0.000000 16 C 2.560135 3.266450 3.767897 3.888595 1.488130 17 C 3.665941 3.771350 3.266935 4.277782 2.330151 18 C 4.453151 5.089951 4.493479 4.569902 2.279665 19 O 4.099460 5.409231 5.410501 4.387281 1.409675 20 H 2.505082 2.894893 3.888160 4.439233 2.248430 21 H 4.408762 3.896473 2.898266 5.079025 3.345681 22 O 5.593892 6.111513 5.121075 5.337503 3.406748 23 O 3.103298 5.115752 6.108804 4.300855 1.220538 16 17 18 19 20 16 C 0.000000 17 C 1.410187 0.000000 18 C 2.330100 1.488263 0.000000 19 O 2.360329 2.360426 1.409628 0.000000 20 H 1.092570 2.234497 3.346362 3.342622 0.000000 21 H 2.234297 1.092613 2.248183 3.341985 2.693808 22 O 3.538927 2.503321 1.220530 2.233968 4.533480 23 O 2.503222 3.538981 3.406743 2.234010 2.931759 21 22 23 21 H 0.000000 22 O 2.931649 0.000000 23 O 4.532695 4.437585 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 1.372227 1.354921 0.130344 2 6 0 0.968451 0.764558 1.437226 3 6 0 0.965201 -0.757535 1.440868 4 6 0 1.368814 -1.355919 0.137765 5 6 0 2.305486 -0.702276 -0.662126 6 6 0 2.307206 0.694471 -0.666051 7 1 0 -0.046395 -1.139722 1.747571 8 1 0 -0.040878 1.152453 1.744088 9 1 0 1.697758 1.134265 2.211534 10 1 0 1.214701 2.440667 0.024121 11 1 0 1.207209 -2.441584 0.036953 12 1 0 2.913360 -1.261417 -1.387870 13 1 0 2.915813 1.248026 -1.395453 14 1 0 1.691454 -1.126760 2.218424 15 6 0 -1.425680 -1.139686 -0.238048 16 6 0 -0.292480 -0.705494 -1.099363 17 6 0 -0.292033 0.704693 -1.099855 18 6 0 -1.424753 1.139980 -0.238230 19 8 0 -2.076882 0.000482 0.274922 20 1 0 0.066681 -1.347874 -1.906865 21 1 0 0.065126 1.345932 -1.909208 22 8 0 -1.885595 2.219160 0.097463 23 8 0 -1.887456 -2.218425 0.097805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200181 0.8807201 0.6753567 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 470.5486130644 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000048 0.000259 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) = -0.504192775940E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.000016746 0.000013000 -0.000021081 2 6 0.000003007 0.000025374 -0.000030738 3 6 0.000048444 -0.000027838 0.000020201 4 6 -0.000054899 0.000021180 -0.000151624 5 6 0.000012840 -0.000053667 0.000047757 6 6 0.000005150 0.000049152 -0.000006384 7 1 -0.000003632 -0.000020259 -0.000008361 8 1 -0.000002872 0.000009754 -0.000016051 9 1 0.000011803 -0.000024542 0.000026708 10 1 -0.000008473 -0.000010044 0.000019688 11 1 -0.000055855 0.000001728 0.000033380 12 1 0.000003732 0.000007378 -0.000026134 13 1 -0.000000698 -0.000000111 0.000011287 14 1 0.000013157 -0.000006157 -0.000026944 15 6 -0.000014493 -0.000020407 0.000003017 16 6 0.000060804 0.000006597 0.000103590 17 6 -0.000039069 0.000012490 0.000030687 18 6 -0.000010912 0.000028332 -0.000001737 19 8 -0.000025783 0.000005843 -0.000017423 20 1 0.000029383 -0.000002210 -0.000036779 21 1 0.000002059 -0.000002237 -0.000003137 22 8 0.000002589 -0.000001682 0.000025734 23 8 0.000006971 -0.000011673 0.000024343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151624 RMS 0.000032427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129953 RMS 0.000022383 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 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02686 0.00174 0.00594 0.00872 0.00965 Eigenvalues --- 0.01070 0.01759 0.01872 0.01980 0.02058 Eigenvalues --- 0.02522 0.02604 0.02952 0.03444 0.03979 Eigenvalues --- 0.04559 0.05236 0.05592 0.06127 0.06636 Eigenvalues --- 0.06976 0.07595 0.08557 0.08801 0.09257 Eigenvalues --- 0.10389 0.10757 0.11300 0.11803 0.12130 Eigenvalues --- 0.13021 0.15876 0.16597 0.18023 0.19505 Eigenvalues --- 0.20402 0.22663 0.26823 0.28105 0.29952 Eigenvalues --- 0.30715 0.32123 0.33287 0.34462 0.35165 Eigenvalues --- 0.35346 0.36295 0.36892 0.37305 0.38278 Eigenvalues --- 0.39017 0.41796 0.47015 0.48028 0.50332 Eigenvalues --- 0.55810 0.59501 0.72326 0.77200 0.86658 Eigenvalues --- 1.18747 1.20269 1.46212 Eigenvectors required to have negative eigenvalues: R12 D7 D1 D63 D8 1 -0.34010 0.25754 -0.24112 -0.23742 0.22363 D62 D60 D3 D69 D70 1 0.22285 0.21281 -0.20839 -0.19002 -0.18096 RFO step: Lambda0=1.219986651D-08 Lambda=-2.94107806D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053220 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81531 -0.00001 0.00000 -0.00016 -0.00016 2.81515 R2 2.63522 0.00001 0.00000 -0.00012 -0.00012 2.63510 R3 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R4 2.87635 -0.00002 0.00000 -0.00008 -0.00008 2.87627 R5 2.12405 0.00000 0.00000 0.00006 0.00006 2.12411 R6 2.12804 0.00004 0.00000 0.00021 0.00021 2.12825 R7 2.81502 0.00007 0.00000 0.00022 0.00022 2.81525 R8 2.12412 -0.00001 0.00000 -0.00001 -0.00001 2.12411 R9 2.12824 -0.00003 0.00000 -0.00016 -0.00016 2.12808 R10 2.63509 -0.00002 0.00000 -0.00007 -0.00007 2.63501 R11 2.08294 0.00001 0.00000 0.00000 0.00000 2.08294 R12 4.10268 -0.00013 0.00000 -0.00036 -0.00036 4.10232 R13 4.58083 -0.00002 0.00000 -0.00023 -0.00023 4.58061 R14 2.63948 -0.00004 0.00000 -0.00004 -0.00004 2.63944 R15 2.07771 0.00000 0.00000 0.00002 0.00002 2.07774 R16 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R17 4.73392 0.00001 0.00000 -0.00026 -0.00026 4.73366 R18 2.81216 -0.00003 0.00000 0.00000 0.00000 2.81216 R19 2.66390 -0.00002 0.00000 -0.00001 -0.00001 2.66389 R20 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R21 2.66487 -0.00003 0.00000 -0.00009 -0.00009 2.66478 R22 2.06466 0.00000 0.00000 -0.00003 -0.00003 2.06463 R23 2.81241 -0.00002 0.00000 -0.00006 -0.00006 2.81235 R24 2.06474 0.00000 0.00000 -0.00001 -0.00001 2.06472 R25 2.66381 -0.00001 0.00000 0.00001 0.00001 2.66382 R26 2.30647 0.00000 0.00000 0.00001 0.00001 2.30647 A1 2.08865 0.00001 0.00000 0.00010 0.00010 2.08875 A2 2.02210 -0.00001 0.00000 0.00007 0.00007 2.02217 A3 2.10285 -0.00001 0.00000 0.00003 0.00003 2.10288 A4 1.98116 -0.00001 0.00000 0.00001 0.00001 1.98117 A5 1.92422 0.00000 0.00000 0.00006 0.00006 1.92428 A6 1.87292 0.00000 0.00000 -0.00020 -0.00020 1.87272 A7 1.92041 0.00001 0.00000 0.00012 0.00012 1.92053 A8 1.90503 0.00000 0.00000 -0.00004 -0.00004 1.90499 A9 1.85516 0.00000 0.00000 0.00004 0.00004 1.85520 A10 1.98125 0.00000 0.00000 0.00004 0.00004 1.98129 A11 1.92046 -0.00001 0.00000 -0.00007 -0.00007 1.92039 A12 1.90511 0.00000 0.00000 0.00010 0.00010 1.90520 A13 1.92405 0.00000 0.00000 0.00000 0.00000 1.92405 A14 1.87291 0.00002 0.00000 0.00006 0.00006 1.87297 A15 1.85511 0.00000 0.00000 -0.00013 -0.00013 1.85498 A16 2.08921 0.00000 0.00000 0.00011 0.00011 2.08932 A17 2.02187 0.00002 0.00000 0.00011 0.00011 2.02198 A18 1.74244 -0.00007 0.00000 -0.00035 -0.00035 1.74209 A19 2.20305 -0.00007 0.00000 -0.00036 -0.00036 2.20269 A20 2.10333 -0.00001 0.00000 -0.00023 -0.00023 2.10310 A21 1.61751 0.00003 0.00000 0.00022 0.00022 1.61773 A22 1.44590 0.00004 0.00000 0.00030 0.00030 1.44621 A23 1.70195 0.00002 0.00000 0.00015 0.00015 1.70210 A24 2.06144 0.00000 0.00000 0.00008 0.00008 2.06151 A25 2.10789 0.00000 0.00000 -0.00019 -0.00019 2.10770 A26 2.10135 0.00000 0.00000 -0.00001 -0.00001 2.10134 A27 2.06142 0.00001 0.00000 0.00002 0.00002 2.06144 A28 2.10779 0.00000 0.00000 0.00005 0.00005 2.10784 A29 2.10135 -0.00001 0.00000 -0.00003 -0.00003 2.10133 A30 1.90329 -0.00001 0.00000 -0.00004 -0.00004 1.90325 A31 2.35356 0.00001 0.00000 0.00004 0.00004 2.35359 A32 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A33 1.73703 -0.00003 0.00000 0.00028 0.00028 1.73732 A34 1.87501 -0.00004 0.00000 -0.00019 -0.00019 1.87482 A35 1.86734 0.00003 0.00000 0.00002 0.00002 1.86736 A36 2.10198 -0.00001 0.00000 -0.00004 -0.00004 2.10194 A37 2.19888 -0.00001 0.00000 -0.00005 -0.00005 2.19883 A38 1.86715 -0.00002 0.00000 0.00002 0.00002 1.86717 A39 2.19845 0.00001 0.00000 0.00016 0.00016 2.19861 A40 2.10133 0.00001 0.00000 0.00016 0.00016 2.10150 A41 1.90332 0.00001 0.00000 -0.00001 -0.00001 1.90331 A42 2.35352 0.00000 0.00000 0.00004 0.00004 2.35356 A43 2.02634 0.00000 0.00000 -0.00003 -0.00003 2.02632 A44 1.88351 0.00000 0.00000 0.00001 0.00001 1.88352 A45 1.40288 -0.00004 0.00000 0.00009 0.00009 1.40297 D1 -0.57575 0.00001 0.00000 -0.00038 -0.00038 -0.57613 D2 -2.73931 0.00001 0.00000 -0.00059 -0.00059 -2.73990 D3 1.53059 0.00001 0.00000 -0.00056 -0.00056 1.53003 D4 2.95574 0.00002 0.00000 -0.00091 -0.00091 2.95484 D5 0.79219 0.00002 0.00000 -0.00112 -0.00112 0.79106 D6 -1.22110 0.00001 0.00000 -0.00109 -0.00109 -1.22219 D7 0.60050 0.00001 0.00000 -0.00029 -0.00029 0.60021 D8 -2.71043 0.00000 0.00000 -0.00003 -0.00003 -2.71046 D9 -2.94923 0.00001 0.00000 0.00027 0.00027 -2.94896 D10 0.02302 0.00000 0.00000 0.00053 0.00053 0.02355 D11 0.00186 -0.00001 0.00000 0.00093 0.00093 0.00279 D12 -2.16365 0.00000 0.00000 0.00095 0.00095 -2.16269 D13 2.09011 0.00000 0.00000 0.00110 0.00110 2.09120 D14 2.16750 -0.00001 0.00000 0.00111 0.00111 2.16861 D15 0.00198 -0.00001 0.00000 0.00114 0.00114 0.00312 D16 -2.02745 0.00000 0.00000 0.00128 0.00128 -2.02617 D17 -2.08628 -0.00001 0.00000 0.00121 0.00121 -2.08507 D18 2.03139 0.00000 0.00000 0.00123 0.00123 2.03263 D19 0.00196 0.00001 0.00000 0.00137 0.00137 0.00334 D20 0.57294 0.00000 0.00000 -0.00101 -0.00101 0.57193 D21 -2.95628 0.00000 0.00000 -0.00111 -0.00111 -2.95739 D22 -1.15192 0.00000 0.00000 -0.00109 -0.00109 -1.15301 D23 -1.24036 0.00000 0.00000 -0.00127 -0.00127 -1.24163 D24 2.73650 -0.00001 0.00000 -0.00108 -0.00108 2.73543 D25 -0.79271 -0.00001 0.00000 -0.00117 -0.00117 -0.79389 D26 1.01165 -0.00001 0.00000 -0.00115 -0.00115 1.01049 D27 0.92321 -0.00001 0.00000 -0.00134 -0.00134 0.92187 D28 -1.53355 0.00000 0.00000 -0.00120 -0.00120 -1.53475 D29 1.22042 0.00000 0.00000 -0.00129 -0.00129 1.21912 D30 3.02478 0.00000 0.00000 -0.00127 -0.00127 3.02350 D31 2.93634 -0.00001 0.00000 -0.00146 -0.00146 2.93488 D32 -0.59986 0.00002 0.00000 0.00036 0.00036 -0.59950 D33 2.71036 0.00003 0.00000 0.00120 0.00120 2.71156 D34 2.94765 0.00001 0.00000 0.00038 0.00038 2.94803 D35 -0.02531 0.00002 0.00000 0.00122 0.00122 -0.02410 D36 1.19636 -0.00004 0.00000 0.00010 0.00010 1.19646 D37 -1.77660 -0.00003 0.00000 0.00094 0.00094 -1.77566 D38 1.63216 -0.00003 0.00000 0.00015 0.00015 1.63231 D39 -1.34080 -0.00002 0.00000 0.00099 0.00099 -1.33981 D40 -0.87390 0.00002 0.00000 0.00036 0.00036 -0.87353 D41 1.06864 0.00002 0.00000 0.00044 0.00044 1.06908 D42 -2.98168 0.00002 0.00000 0.00026 0.00026 -2.98142 D43 -1.03914 0.00002 0.00000 0.00034 0.00034 -1.03880 D44 1.18521 0.00003 0.00000 0.00043 0.00043 1.18565 D45 3.12775 0.00003 0.00000 0.00051 0.00051 3.12826 D46 0.00016 -0.00002 0.00000 0.00034 0.00034 0.00050 D47 -2.97274 -0.00001 0.00000 0.00007 0.00007 -2.97267 D48 2.97378 -0.00003 0.00000 -0.00051 -0.00051 2.97327 D49 0.00087 -0.00002 0.00000 -0.00078 -0.00078 0.00010 D50 0.81402 -0.00005 0.00000 -0.00043 -0.00043 0.81359 D51 1.93773 -0.00003 0.00000 -0.00009 -0.00009 1.93764 D52 -0.01085 0.00001 0.00000 0.00000 0.00000 -0.01085 D53 -2.68364 0.00001 0.00000 0.00014 0.00014 -2.68351 D54 -1.20702 -0.00002 0.00000 -0.00006 -0.00006 -1.20708 D55 3.12758 0.00003 0.00000 0.00003 0.00003 3.12761 D56 0.45479 0.00002 0.00000 0.00017 0.00017 0.45496 D57 0.01718 -0.00001 0.00000 -0.00032 -0.00032 0.01687 D58 -3.12192 -0.00002 0.00000 -0.00034 -0.00034 -3.12226 D59 -1.85133 0.00003 0.00000 0.00006 0.00006 -1.85128 D60 1.79526 0.00003 0.00000 -0.00067 -0.00067 1.79458 D61 0.00043 -0.00001 0.00000 0.00030 0.00030 0.00073 D62 -2.63617 -0.00001 0.00000 -0.00043 -0.00043 -2.63659 D63 2.63973 0.00000 0.00000 0.00016 0.00016 2.63988 D64 0.00313 0.00000 0.00000 -0.00057 -0.00057 0.00256 D65 -1.39922 0.00000 0.00000 -0.00048 -0.00048 -1.39970 D66 2.30571 -0.00002 0.00000 -0.00033 -0.00033 2.30538 D67 0.01012 0.00000 0.00000 -0.00051 -0.00051 0.00961 D68 -3.12802 -0.00002 0.00000 -0.00068 -0.00068 -3.12870 D69 2.68046 0.00001 0.00000 0.00017 0.00017 2.68063 D70 -0.45768 -0.00001 0.00000 0.00000 0.00000 -0.45768 D71 -0.01691 0.00001 0.00000 0.00051 0.00051 -0.01641 D72 3.12196 0.00002 0.00000 0.00064 0.00064 3.12260 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002747 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-1.409513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463804 -1.009183 1.970689 2 6 0 0.733754 -0.504364 2.698881 3 6 0 0.703592 0.996485 2.950282 4 6 0 -0.519271 1.663344 2.421792 5 6 0 -1.731249 0.973962 2.408272 6 6 0 -1.702742 -0.402950 2.175543 7 1 0 1.624757 1.477244 2.521600 8 1 0 1.671697 -0.783469 2.145883 9 1 0 0.776997 -1.043583 3.686679 10 1 0 -0.402817 -2.047858 1.606837 11 1 0 -0.502521 2.765457 2.418886 12 1 0 -2.687236 1.516996 2.417298 13 1 0 -2.636009 -0.956780 1.999082 14 1 0 0.735731 1.186100 4.059870 15 6 0 1.188490 1.861581 0.176280 16 6 0 -0.210797 1.368781 0.293253 17 6 0 -0.178937 -0.021526 0.059732 18 6 0 1.240312 -0.386188 -0.200238 19 8 0 2.037411 0.772810 -0.108472 20 1 0 -1.051377 2.035354 0.086407 21 1 0 -0.989875 -0.620226 -0.361841 22 8 0 1.828110 -1.422533 -0.465162 23 8 0 1.727184 2.953008 0.267396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489716 0.000000 3 C 2.518953 1.522058 0.000000 4 C 2.710899 2.519089 1.489764 0.000000 5 C 2.393901 2.888969 2.494541 1.394389 0.000000 6 C 1.394436 2.494130 2.889478 2.393911 1.396732 7 H 3.293616 2.179928 1.124030 2.154402 3.395425 8 H 2.154532 1.124030 2.180028 3.295961 3.838939 9 H 2.117875 1.126220 2.170149 3.256947 3.463540 10 H 1.102248 2.206066 3.506709 3.801411 3.396825 11 H 3.801354 3.506923 2.205981 1.102245 2.172404 12 H 3.394804 3.983512 3.471703 2.172904 1.099491 13 H 2.173022 3.471268 3.984089 3.394748 2.171127 14 H 3.259268 2.170245 1.126131 2.118040 2.976368 15 C 3.767129 3.488265 2.945947 2.828085 3.780810 16 C 2.921048 3.191849 2.834522 2.170853 2.634571 17 C 2.169878 2.833945 3.189119 2.921290 2.986018 18 C 2.829321 2.945413 3.482187 3.764539 4.181448 19 O 3.708704 3.348421 3.344410 3.705658 4.536216 20 H 3.628356 4.057324 3.515813 2.423953 2.641938 21 H 2.422547 3.514590 4.056075 3.631084 3.280945 22 O 3.370030 3.471573 4.333757 4.833977 5.164189 23 O 4.837417 4.341941 3.474709 3.369157 4.523355 6 7 8 9 10 6 C 0.000000 7 H 3.837594 0.000000 8 H 3.395956 2.292201 0.000000 9 H 2.973726 2.903562 1.800612 0.000000 10 H 2.172315 4.168235 2.488546 2.593505 0.000000 11 H 3.396844 2.489047 4.170927 4.213461 4.882352 12 H 2.171144 4.313437 4.936204 4.490969 4.310870 13 H 1.099479 4.934736 4.313690 3.808428 2.516237 14 H 3.467264 1.800391 2.901479 2.261075 4.215702 15 C 4.181432 2.416312 3.333033 4.575172 4.456732 16 C 2.984619 2.889040 3.407081 4.279086 3.665487 17 C 2.635170 3.400061 2.890922 3.887564 2.559234 18 C 3.782351 3.320930 2.418307 3.969251 2.954072 19 O 4.537387 2.753867 2.763668 4.392163 4.105261 20 H 3.276292 3.661057 4.427452 5.077869 4.405105 21 H 2.644562 4.421528 3.660505 4.437520 2.501692 22 O 4.525460 4.167829 2.692661 4.299561 3.108255 23 O 5.164095 2.696258 4.182470 5.344820 5.598185 11 12 13 14 15 11 H 0.000000 12 H 2.516274 0.000000 13 H 4.310807 2.509402 0.000000 14 H 2.592386 3.811068 4.495265 0.000000 15 C 2.950557 4.490228 5.088473 3.967812 0.000000 16 C 2.560102 3.265928 3.768255 3.888019 1.488132 17 C 3.665731 3.770507 3.266953 4.277391 2.330135 18 C 4.453105 5.089129 4.493156 4.568940 2.279675 19 O 4.099931 5.408846 5.410556 4.386371 1.409671 20 H 2.504945 2.894440 3.888734 4.438850 2.248394 21 H 4.408266 3.895172 2.897755 5.078588 3.345775 22 O 5.593642 6.110463 5.120331 5.336120 3.406753 23 O 3.104138 5.115791 6.109226 4.299745 1.220536 16 17 18 19 20 16 C 0.000000 17 C 1.410142 0.000000 18 C 2.330057 1.488231 0.000000 19 O 2.360297 2.360395 1.409633 0.000000 20 H 1.092556 2.234416 3.346321 3.342544 0.000000 21 H 2.234337 1.092605 2.248249 3.342036 2.693847 22 O 3.538893 2.503313 1.220534 2.233957 4.533503 23 O 2.503241 3.538965 3.406752 2.234006 2.931765 21 22 23 21 H 0.000000 22 O 2.931793 0.000000 23 O 4.532809 4.437588 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 1.373279 1.354275 0.130371 2 6 0 0.969057 0.764385 1.437233 3 6 0 0.964021 -0.757661 1.440852 4 6 0 1.367946 -1.356608 0.137969 5 6 0 2.305059 -0.703613 -0.661868 6 6 0 2.307635 0.693110 -0.666053 7 1 0 -0.048282 -1.138586 1.746762 8 1 0 -0.039692 1.153598 1.744449 9 1 0 1.699225 1.133218 2.211305 10 1 0 1.216207 2.440058 0.023810 11 1 0 1.206185 -2.442266 0.037350 12 1 0 2.912076 -1.263256 -1.387960 13 1 0 2.916633 1.246131 -1.395535 14 1 0 1.689042 -1.127821 2.218989 15 6 0 -1.426591 -1.138991 -0.237886 16 6 0 -0.292960 -0.705903 -1.099195 17 6 0 -0.291499 0.704237 -1.100212 18 6 0 -1.423737 1.140681 -0.238594 19 8 0 -2.077029 0.001844 0.274557 20 1 0 0.065745 -1.348792 -1.906477 21 1 0 0.066539 1.345053 -1.909501 22 8 0 -1.883401 2.220320 0.097251 23 8 0 -1.889187 -2.217264 0.098329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200161 0.8807703 0.6753862 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 470.5525611709 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 0.000029 0.000337 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) = -0.504194140210E-01 A.U. after 11 cycles NFock= 10 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 -0.000039907 -0.000018448 -0.000021407 2 6 0.000026958 -0.000013270 0.000031326 3 6 -0.000008330 0.000033367 -0.000026588 4 6 -0.000006012 -0.000013546 -0.000051809 5 6 0.000024851 0.000048234 0.000005850 6 6 0.000013842 -0.000035329 0.000007290 7 1 0.000001881 -0.000008273 -0.000004587 8 1 -0.000023632 0.000024042 -0.000007676 9 1 0.000025288 0.000001635 -0.000022660 10 1 -0.000007965 -0.000007773 0.000021609 11 1 -0.000027670 0.000000948 0.000027453 12 1 -0.000002774 -0.000004795 0.000006739 13 1 -0.000000511 -0.000001055 -0.000001162 14 1 0.000003104 -0.000006594 0.000022035 15 6 0.000002650 -0.000020692 -0.000001089 16 6 0.000029755 -0.000040291 0.000032095 17 6 -0.000018774 0.000037230 -0.000004282 18 6 -0.000002762 0.000017557 -0.000006347 19 8 -0.000015784 0.000007577 -0.000006518 20 1 0.000016496 0.000009897 -0.000029649 21 1 0.000007898 0.000001547 -0.000004471 22 8 0.000000023 -0.000000169 0.000016276 23 8 0.000001375 -0.000011798 0.000017575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051809 RMS 0.000019854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042441 RMS 0.000013631 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02908 0.00281 0.00539 0.00905 0.00963 Eigenvalues --- 0.01092 0.01833 0.01929 0.01996 0.02180 Eigenvalues --- 0.02496 0.02582 0.02960 0.03453 0.03985 Eigenvalues --- 0.04556 0.05239 0.05584 0.06133 0.06641 Eigenvalues --- 0.06974 0.07601 0.08549 0.08780 0.09189 Eigenvalues --- 0.10362 0.10746 0.11307 0.11816 0.12141 Eigenvalues --- 0.13022 0.15868 0.16558 0.17986 0.19515 Eigenvalues --- 0.20349 0.22541 0.26829 0.28213 0.29879 Eigenvalues --- 0.30711 0.32125 0.33290 0.34464 0.35187 Eigenvalues --- 0.35350 0.36316 0.36888 0.37275 0.38278 Eigenvalues --- 0.39020 0.41790 0.46923 0.48149 0.50302 Eigenvalues --- 0.55832 0.58904 0.72333 0.77224 0.86497 Eigenvalues --- 1.18736 1.20272 1.44279 Eigenvectors required to have negative eigenvalues: R12 D63 D7 D1 D62 1 -0.34249 -0.25428 0.24716 -0.22182 0.22082 D8 D33 D60 D3 D69 1 0.20789 -0.19879 0.19404 -0.18646 -0.18394 RFO step: Lambda0=1.079302468D-08 Lambda=-2.17356205D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082833 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81515 0.00003 0.00000 0.00006 0.00006 2.81522 R2 2.63510 -0.00002 0.00000 0.00000 0.00000 2.63510 R3 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R4 2.87627 0.00001 0.00000 0.00004 0.00004 2.87632 R5 2.12411 -0.00002 0.00000 -0.00004 -0.00004 2.12407 R6 2.12825 -0.00002 0.00000 -0.00010 -0.00010 2.12815 R7 2.81525 -0.00001 0.00000 -0.00008 -0.00008 2.81517 R8 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 R9 2.12808 0.00002 0.00000 0.00006 0.00006 2.12814 R10 2.63501 -0.00001 0.00000 0.00006 0.00006 2.63507 R11 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R12 4.10232 -0.00003 0.00000 -0.00081 -0.00081 4.10150 R13 4.58061 0.00001 0.00000 -0.00100 -0.00100 4.57960 R14 2.63944 0.00004 0.00000 0.00001 0.00001 2.63945 R15 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R16 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R17 4.73366 0.00001 0.00000 -0.00207 -0.00207 4.73159 R18 2.81216 -0.00001 0.00000 0.00009 0.00009 2.81226 R19 2.66389 -0.00002 0.00000 -0.00003 -0.00003 2.66386 R20 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R21 2.66478 -0.00004 0.00000 0.00004 0.00004 2.66482 R22 2.06463 0.00001 0.00000 0.00004 0.00004 2.06467 R23 2.81235 -0.00001 0.00000 -0.00005 -0.00005 2.81230 R24 2.06472 0.00000 0.00000 -0.00002 -0.00002 2.06470 R25 2.66382 -0.00001 0.00000 0.00001 0.00001 2.66383 R26 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 A1 2.08875 -0.00001 0.00000 0.00006 0.00005 2.08881 A2 2.02217 0.00000 0.00000 0.00002 0.00002 2.02219 A3 2.10288 0.00000 0.00000 0.00006 0.00006 2.10294 A4 1.98117 0.00000 0.00000 -0.00001 -0.00001 1.98117 A5 1.92428 0.00000 0.00000 -0.00004 -0.00004 1.92425 A6 1.87272 0.00000 0.00000 0.00005 0.00005 1.87276 A7 1.92053 0.00000 0.00000 -0.00006 -0.00006 1.92046 A8 1.90499 0.00000 0.00000 0.00000 0.00000 1.90498 A9 1.85520 0.00000 0.00000 0.00007 0.00007 1.85527 A10 1.98129 0.00001 0.00000 -0.00006 -0.00006 1.98123 A11 1.92039 0.00000 0.00000 0.00002 0.00002 1.92041 A12 1.90520 -0.00002 0.00000 0.00000 0.00000 1.90521 A13 1.92405 -0.00001 0.00000 -0.00002 -0.00002 1.92402 A14 1.87297 0.00002 0.00000 0.00002 0.00002 1.87299 A15 1.85498 0.00000 0.00000 0.00004 0.00004 1.85502 A16 2.08932 0.00000 0.00000 -0.00012 -0.00012 2.08920 A17 2.02198 0.00001 0.00000 -0.00002 -0.00002 2.02197 A18 1.74209 -0.00004 0.00000 0.00014 0.00014 1.74223 A19 2.20269 -0.00004 0.00000 0.00017 0.00017 2.20286 A20 2.10310 -0.00001 0.00000 0.00001 0.00001 2.10311 A21 1.61773 0.00004 0.00000 0.00035 0.00035 1.61808 A22 1.44621 0.00004 0.00000 0.00071 0.00071 1.44691 A23 1.70210 0.00001 0.00000 -0.00017 -0.00017 1.70193 A24 2.06151 0.00001 0.00000 -0.00003 -0.00003 2.06148 A25 2.10770 0.00000 0.00000 0.00009 0.00009 2.10779 A26 2.10134 -0.00001 0.00000 -0.00006 -0.00006 2.10128 A27 2.06144 0.00000 0.00000 -0.00004 -0.00004 2.06140 A28 2.10784 0.00000 0.00000 0.00003 0.00003 2.10787 A29 2.10133 0.00000 0.00000 0.00000 0.00000 2.10132 A30 1.90325 0.00000 0.00000 0.00004 0.00004 1.90330 A31 2.35359 0.00000 0.00000 -0.00006 -0.00006 2.35354 A32 2.02633 0.00000 0.00000 0.00001 0.00001 2.02635 A33 1.73732 -0.00003 0.00000 0.00049 0.00049 1.73781 A34 1.87482 0.00001 0.00000 0.00016 0.00016 1.87498 A35 1.86736 0.00001 0.00000 -0.00010 -0.00010 1.86726 A36 2.10194 0.00000 0.00000 -0.00019 -0.00019 2.10175 A37 2.19883 -0.00001 0.00000 0.00006 0.00006 2.19888 A38 1.86717 0.00000 0.00000 0.00007 0.00007 1.86724 A39 2.19861 0.00001 0.00000 0.00004 0.00004 2.19864 A40 2.10150 0.00000 0.00000 0.00007 0.00007 2.10157 A41 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A42 2.35356 0.00000 0.00000 0.00000 0.00000 2.35356 A43 2.02632 0.00000 0.00000 0.00001 0.00001 2.02632 A44 1.88352 -0.00001 0.00000 -0.00001 -0.00001 1.88351 A45 1.40297 -0.00001 0.00000 0.00042 0.00042 1.40339 D1 -0.57613 0.00002 0.00000 0.00059 0.00059 -0.57554 D2 -2.73990 0.00002 0.00000 0.00070 0.00070 -2.73920 D3 1.53003 0.00001 0.00000 0.00061 0.00061 1.53064 D4 2.95484 0.00001 0.00000 0.00019 0.00019 2.95503 D5 0.79106 0.00002 0.00000 0.00031 0.00031 0.79137 D6 -1.22219 0.00001 0.00000 0.00022 0.00022 -1.22197 D7 0.60021 0.00000 0.00000 0.00013 0.00013 0.60034 D8 -2.71046 -0.00001 0.00000 0.00003 0.00003 -2.71043 D9 -2.94896 0.00000 0.00000 0.00053 0.00053 -2.94843 D10 0.02355 -0.00001 0.00000 0.00043 0.00043 0.02399 D11 0.00279 -0.00002 0.00000 -0.00105 -0.00105 0.00174 D12 -2.16269 -0.00001 0.00000 -0.00100 -0.00100 -2.16369 D13 2.09120 0.00000 0.00000 -0.00106 -0.00106 2.09014 D14 2.16861 -0.00002 0.00000 -0.00115 -0.00115 2.16745 D15 0.00312 -0.00001 0.00000 -0.00110 -0.00110 0.00202 D16 -2.02617 0.00000 0.00000 -0.00116 -0.00116 -2.02733 D17 -2.08507 -0.00002 0.00000 -0.00110 -0.00110 -2.08618 D18 2.03263 -0.00001 0.00000 -0.00105 -0.00105 2.03158 D19 0.00334 -0.00001 0.00000 -0.00111 -0.00111 0.00222 D20 0.57193 0.00000 0.00000 0.00094 0.00094 0.57286 D21 -2.95739 -0.00001 0.00000 0.00060 0.00060 -2.95678 D22 -1.15301 -0.00001 0.00000 0.00047 0.00047 -1.15253 D23 -1.24163 -0.00002 0.00000 -0.00012 -0.00012 -1.24175 D24 2.73543 0.00000 0.00000 0.00091 0.00091 2.73633 D25 -0.79389 -0.00001 0.00000 0.00057 0.00057 -0.79332 D26 1.01049 -0.00001 0.00000 0.00044 0.00044 1.01093 D27 0.92187 -0.00002 0.00000 -0.00015 -0.00015 0.92172 D28 -1.53475 0.00001 0.00000 0.00096 0.00096 -1.53379 D29 1.21912 0.00000 0.00000 0.00062 0.00062 1.21974 D30 3.02350 -0.00001 0.00000 0.00049 0.00049 3.02399 D31 2.93488 -0.00001 0.00000 -0.00010 -0.00010 2.93478 D32 -0.59950 0.00001 0.00000 -0.00024 -0.00024 -0.59974 D33 2.71156 0.00001 0.00000 -0.00028 -0.00028 2.71128 D34 2.94803 0.00002 0.00000 0.00012 0.00012 2.94815 D35 -0.02410 0.00001 0.00000 0.00008 0.00008 -0.02401 D36 1.19646 -0.00001 0.00000 0.00011 0.00011 1.19657 D37 -1.77566 -0.00002 0.00000 0.00007 0.00007 -1.77559 D38 1.63231 -0.00001 0.00000 0.00037 0.00037 1.63268 D39 -1.33981 -0.00002 0.00000 0.00033 0.00033 -1.33948 D40 -0.87353 0.00001 0.00000 0.00083 0.00083 -0.87270 D41 1.06908 0.00001 0.00000 0.00097 0.00097 1.07006 D42 -2.98142 0.00001 0.00000 0.00085 0.00085 -2.98057 D43 -1.03880 0.00001 0.00000 0.00099 0.00099 -1.03781 D44 1.18565 0.00002 0.00000 0.00080 0.00080 1.18645 D45 3.12826 0.00001 0.00000 0.00094 0.00094 3.12920 D46 0.00050 -0.00002 0.00000 -0.00031 -0.00031 0.00019 D47 -2.97267 -0.00001 0.00000 -0.00021 -0.00021 -2.97288 D48 2.97327 -0.00001 0.00000 -0.00025 -0.00025 2.97301 D49 0.00010 0.00000 0.00000 -0.00016 -0.00016 -0.00006 D50 0.81359 -0.00002 0.00000 -0.00072 -0.00072 0.81287 D51 1.93764 0.00000 0.00000 0.00056 0.00056 1.93820 D52 -0.01085 0.00000 0.00000 0.00023 0.00023 -0.01063 D53 -2.68351 0.00000 0.00000 0.00063 0.00063 -2.68288 D54 -1.20708 0.00001 0.00000 0.00061 0.00061 -1.20647 D55 3.12761 0.00001 0.00000 0.00027 0.00027 3.12788 D56 0.45496 0.00001 0.00000 0.00068 0.00068 0.45563 D57 0.01687 0.00000 0.00000 -0.00007 -0.00007 0.01679 D58 -3.12226 -0.00001 0.00000 -0.00011 -0.00011 -3.12237 D59 -1.85128 0.00002 0.00000 -0.00085 -0.00085 -1.85213 D60 1.79458 0.00002 0.00000 -0.00122 -0.00122 1.79336 D61 0.00073 0.00000 0.00000 -0.00028 -0.00028 0.00046 D62 -2.63659 -0.00001 0.00000 -0.00065 -0.00065 -2.63724 D63 2.63988 0.00000 0.00000 -0.00080 -0.00080 2.63909 D64 0.00256 0.00000 0.00000 -0.00117 -0.00117 0.00139 D65 -1.39970 0.00002 0.00000 -0.00059 -0.00059 -1.40028 D66 2.30538 0.00001 0.00000 -0.00004 -0.00004 2.30534 D67 0.00961 0.00000 0.00000 0.00024 0.00024 0.00986 D68 -3.12870 -0.00001 0.00000 0.00029 0.00029 -3.12841 D69 2.68063 0.00001 0.00000 0.00057 0.00057 2.68121 D70 -0.45768 -0.00001 0.00000 0.00063 0.00063 -0.45706 D71 -0.01641 0.00000 0.00000 -0.00010 -0.00010 -0.01651 D72 3.12260 0.00001 0.00000 -0.00014 -0.00014 3.12246 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002723 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-1.032790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463431 -1.009132 1.970837 2 6 0 0.734108 -0.503822 2.698789 3 6 0 0.703131 0.996952 2.950682 4 6 0 -0.519646 1.663378 2.421564 5 6 0 -1.731478 0.973674 2.408089 6 6 0 -1.702557 -0.403299 2.175737 7 1 0 1.624353 1.478278 2.522752 8 1 0 1.671976 -0.782100 2.145294 9 1 0 0.778072 -1.043300 3.686355 10 1 0 -0.402052 -2.047709 1.606789 11 1 0 -0.503165 2.765501 2.418474 12 1 0 -2.687649 1.516380 2.416889 13 1 0 -2.635666 -0.957469 1.999511 14 1 0 0.734416 1.186210 4.060390 15 6 0 1.189265 1.860919 0.176596 16 6 0 -0.210368 1.368954 0.293562 17 6 0 -0.179270 -0.021327 0.059654 18 6 0 1.239661 -0.386702 -0.200908 19 8 0 2.037475 0.771785 -0.108806 20 1 0 -1.050426 2.036170 0.086553 21 1 0 -0.990732 -0.619595 -0.361495 22 8 0 1.826756 -1.423260 -0.466556 23 8 0 1.728625 2.951977 0.268196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489749 0.000000 3 C 2.518995 1.522082 0.000000 4 C 2.710834 2.519029 1.489723 0.000000 5 C 2.393878 2.889050 2.494448 1.394420 0.000000 6 C 1.394436 2.494198 2.889391 2.393921 1.396738 7 H 3.294034 2.179965 1.124032 2.154352 3.395493 8 H 2.154517 1.124007 2.179985 3.295435 3.838658 9 H 2.117900 1.126169 2.170129 3.257280 3.464100 10 H 1.102244 2.206107 3.506771 3.801296 3.396794 11 H 3.801290 3.506835 2.205938 1.102251 2.172442 12 H 3.394749 3.983604 3.471618 2.172985 1.099487 13 H 2.173039 3.471334 3.983975 3.394776 2.171130 14 H 3.258926 2.170292 1.126165 2.118044 2.975887 15 C 3.766682 3.487209 2.945898 2.828300 3.781204 16 C 2.921059 3.191307 2.834282 2.170422 2.634625 17 C 2.170052 2.834094 3.189602 2.921079 2.985720 18 C 2.829208 2.945767 3.483516 3.765016 4.181525 19 O 3.708249 3.347914 3.345391 3.706289 4.536577 20 H 3.628905 4.057080 3.515419 2.423423 2.642397 21 H 2.422717 3.514799 4.056219 3.630330 3.279909 22 O 3.370065 3.472557 4.335605 4.834684 5.164291 23 O 4.836784 4.340437 3.474117 3.369303 4.523841 6 7 8 9 10 6 C 0.000000 7 H 3.837849 0.000000 8 H 3.395864 2.292171 0.000000 9 H 2.974070 2.903191 1.800599 0.000000 10 H 2.172349 4.168680 2.488644 2.593477 0.000000 11 H 3.396874 2.488805 4.170292 4.213794 4.882217 12 H 2.171112 4.313470 4.935899 4.491629 4.310795 13 H 1.099478 4.935019 4.313675 3.808730 2.516324 14 H 3.466597 1.800450 2.901871 2.261089 4.215442 15 C 4.181612 2.416643 3.330814 4.574054 4.455908 16 C 2.984978 2.889194 3.405754 4.278671 3.665364 17 C 2.635169 3.401282 2.890636 3.887659 2.559196 18 C 3.782243 3.323321 2.418243 3.969256 2.953292 19 O 4.537378 2.755885 2.762085 4.391341 4.104158 20 H 3.277342 3.660704 4.426345 5.077905 4.405630 21 H 2.644054 4.422513 3.660657 4.437711 2.502038 22 O 4.525271 4.170833 2.693845 4.300090 3.107456 23 O 5.164262 2.695494 4.179717 5.343183 5.597185 11 12 13 14 15 11 H 0.000000 12 H 2.516401 0.000000 13 H 4.310869 2.509350 0.000000 14 H 2.592615 3.810595 4.494445 0.000000 15 C 2.951035 4.490889 5.088854 3.968119 0.000000 16 C 2.559556 3.266064 3.768896 3.887802 1.488181 17 C 3.665425 3.770022 3.267000 4.277715 2.330109 18 C 4.453649 5.089042 4.492859 4.570337 2.279660 19 O 4.100841 5.409284 5.410506 4.387699 1.409654 20 H 2.503852 2.895021 3.890279 4.438409 2.248341 21 H 4.407359 3.893756 2.897295 5.078398 3.345874 22 O 5.594429 6.110285 5.119732 5.338143 3.406738 23 O 3.104731 5.116766 6.109686 4.299665 1.220536 16 17 18 19 20 16 C 0.000000 17 C 1.410163 0.000000 18 C 2.330110 1.488205 0.000000 19 O 2.360362 2.360374 1.409640 0.000000 20 H 1.092578 2.234486 3.346257 3.342449 0.000000 21 H 2.234366 1.092594 2.248261 3.342129 2.693955 22 O 3.538942 2.503288 1.220533 2.233967 4.533404 23 O 2.503258 3.538939 3.406747 2.234000 2.931693 21 22 23 21 H 0.000000 22 O 2.931749 0.000000 23 O 4.532939 4.437588 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 1.372289 1.354721 0.131908 2 6 0 0.968256 0.762973 1.438025 3 6 0 0.965103 -0.759104 1.440067 4 6 0 1.368928 -1.356108 0.136309 5 6 0 2.305578 -0.701502 -0.662807 6 6 0 2.307256 0.695233 -0.665190 7 1 0 -0.046542 -1.141619 1.746176 8 1 0 -0.041133 1.150545 1.745132 9 1 0 1.697578 1.131889 2.212781 10 1 0 1.214106 2.440445 0.026446 11 1 0 1.207905 -2.441762 0.034411 12 1 0 2.912942 -1.259761 -1.389667 13 1 0 2.915984 1.249583 -1.393887 14 1 0 1.691111 -1.129186 2.217370 15 6 0 -1.426096 -1.139291 -0.238009 16 6 0 -0.292634 -0.705557 -1.099300 17 6 0 -0.291796 0.704606 -1.099878 18 6 0 -1.424376 1.140368 -0.238408 19 8 0 -2.077139 0.001129 0.274543 20 1 0 0.065884 -1.348098 -1.906970 21 1 0 0.066424 1.345856 -1.908728 22 8 0 -1.884689 2.219733 0.097425 23 8 0 -1.888086 -2.217854 0.098110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200435 0.8807225 0.6753534 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 470.5501281804 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000328 -0.000009 -0.000252 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) = -0.504195575657E-01 A.U. after 11 cycles NFock= 10 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 0.000000459 -0.000001952 -0.000048949 2 6 -0.000002189 0.000007366 0.000005555 3 6 0.000018903 0.000009055 -0.000006728 4 6 -0.000018692 0.000016209 -0.000072267 5 6 0.000008862 0.000005692 0.000009009 6 6 0.000005609 0.000007089 0.000005427 7 1 0.000001759 -0.000013500 -0.000001968 8 1 -0.000010858 0.000014105 -0.000012412 9 1 0.000026147 -0.000012453 -0.000000895 10 1 -0.000011275 -0.000013838 0.000034846 11 1 -0.000033486 0.000001358 0.000035066 12 1 0.000001318 0.000002267 0.000009398 13 1 0.000001045 -0.000002430 -0.000002349 14 1 0.000004898 -0.000009942 0.000000384 15 6 -0.000007664 -0.000015894 0.000004908 16 6 0.000039168 -0.000025031 0.000037979 17 6 -0.000025938 0.000015873 0.000034142 18 6 -0.000008908 0.000021003 -0.000006671 19 8 -0.000019374 0.000007517 -0.000005374 20 1 0.000016425 -0.000004261 -0.000036721 21 1 0.000009263 0.000004087 -0.000018228 22 8 0.000002112 -0.000000911 0.000021424 23 8 0.000002415 -0.000011409 0.000014423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072267 RMS 0.000018906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068660 RMS 0.000015385 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02988 0.00232 0.00557 0.00889 0.00941 Eigenvalues --- 0.01096 0.01816 0.01924 0.01997 0.02055 Eigenvalues --- 0.02491 0.02568 0.02990 0.03435 0.03996 Eigenvalues --- 0.04554 0.05228 0.05570 0.06110 0.06643 Eigenvalues --- 0.06962 0.07587 0.08508 0.08745 0.09098 Eigenvalues --- 0.10306 0.10738 0.11302 0.11814 0.12149 Eigenvalues --- 0.13020 0.15848 0.16504 0.17944 0.19526 Eigenvalues --- 0.20264 0.22318 0.26835 0.28282 0.29750 Eigenvalues --- 0.30708 0.32114 0.33287 0.34462 0.35190 Eigenvalues --- 0.35350 0.36322 0.36881 0.37233 0.38277 Eigenvalues --- 0.39014 0.41782 0.46727 0.48135 0.50262 Eigenvalues --- 0.55832 0.58085 0.72337 0.77197 0.86288 Eigenvalues --- 1.18723 1.20270 1.41965 Eigenvectors required to have negative eigenvalues: R12 D7 D63 D1 D62 1 -0.34817 0.25003 -0.24985 -0.22429 0.21714 D8 D60 D33 D3 D69 1 0.21176 0.19449 -0.19375 -0.19211 -0.18309 RFO step: Lambda0=1.454109418D-09 Lambda=-1.59304101D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066004 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81522 0.00001 0.00000 -0.00003 -0.00003 2.81519 R2 2.63510 0.00000 0.00000 -0.00004 -0.00004 2.63506 R3 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R4 2.87632 0.00000 0.00000 0.00001 0.00001 2.87633 R5 2.12407 -0.00001 0.00000 0.00004 0.00004 2.12411 R6 2.12815 0.00001 0.00000 0.00000 0.00000 2.12815 R7 2.81517 0.00003 0.00000 0.00002 0.00002 2.81519 R8 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 R9 2.12814 0.00000 0.00000 -0.00003 -0.00003 2.12811 R10 2.63507 -0.00001 0.00000 0.00001 0.00001 2.63508 R11 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R12 4.10150 -0.00007 0.00000 -0.00046 -0.00046 4.10105 R13 4.57960 0.00000 0.00000 -0.00060 -0.00060 4.57900 R14 2.63945 0.00001 0.00000 0.00001 0.00001 2.63946 R15 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R16 2.07771 0.00000 0.00000 0.00001 0.00001 2.07772 R17 4.73159 0.00002 0.00000 -0.00123 -0.00123 4.73037 R18 2.81226 -0.00002 0.00000 0.00005 0.00005 2.81230 R19 2.66386 -0.00002 0.00000 -0.00002 -0.00002 2.66384 R20 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R21 2.66482 -0.00003 0.00000 -0.00002 -0.00002 2.66480 R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R23 2.81230 -0.00001 0.00000 -0.00005 -0.00005 2.81225 R24 2.06470 0.00000 0.00000 -0.00002 -0.00002 2.06468 R25 2.66383 -0.00001 0.00000 0.00002 0.00002 2.66385 R26 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.08881 0.00000 0.00000 0.00016 0.00016 2.08897 A2 2.02219 0.00000 0.00000 0.00001 0.00001 2.02221 A3 2.10294 0.00000 0.00000 -0.00001 -0.00001 2.10294 A4 1.98117 0.00000 0.00000 0.00005 0.00005 1.98122 A5 1.92425 0.00000 0.00000 -0.00007 -0.00007 1.92418 A6 1.87276 0.00000 0.00000 0.00009 0.00009 1.87285 A7 1.92046 0.00000 0.00000 -0.00003 -0.00003 1.92043 A8 1.90498 0.00000 0.00000 0.00002 0.00002 1.90501 A9 1.85527 0.00000 0.00000 -0.00007 -0.00007 1.85520 A10 1.98123 0.00000 0.00000 -0.00005 -0.00005 1.98119 A11 1.92041 0.00000 0.00000 -0.00007 -0.00007 1.92034 A12 1.90521 -0.00001 0.00000 0.00002 0.00002 1.90523 A13 1.92402 0.00000 0.00000 0.00006 0.00006 1.92409 A14 1.87299 0.00002 0.00000 -0.00001 -0.00001 1.87298 A15 1.85502 0.00000 0.00000 0.00005 0.00005 1.85507 A16 2.08920 0.00000 0.00000 -0.00008 -0.00008 2.08912 A17 2.02197 0.00001 0.00000 0.00007 0.00007 2.02203 A18 1.74223 -0.00006 0.00000 0.00007 0.00007 1.74229 A19 2.20286 -0.00005 0.00000 0.00006 0.00006 2.20292 A20 2.10311 -0.00001 0.00000 -0.00013 -0.00013 2.10298 A21 1.61808 0.00003 0.00000 0.00026 0.00026 1.61834 A22 1.44691 0.00003 0.00000 0.00057 0.00057 1.44748 A23 1.70193 0.00002 0.00000 0.00004 0.00004 1.70197 A24 2.06148 0.00000 0.00000 -0.00002 -0.00002 2.06146 A25 2.10779 0.00000 0.00000 -0.00004 -0.00004 2.10776 A26 2.10128 0.00000 0.00000 0.00002 0.00002 2.10131 A27 2.06140 0.00000 0.00000 0.00003 0.00003 2.06143 A28 2.10787 -0.00001 0.00000 -0.00003 -0.00003 2.10784 A29 2.10132 0.00000 0.00000 0.00001 0.00001 2.10133 A30 1.90330 -0.00001 0.00000 0.00001 0.00001 1.90331 A31 2.35354 0.00001 0.00000 0.00000 0.00000 2.35353 A32 2.02635 0.00000 0.00000 0.00000 0.00000 2.02635 A33 1.73781 -0.00003 0.00000 0.00034 0.00034 1.73815 A34 1.87498 -0.00002 0.00000 0.00007 0.00007 1.87505 A35 1.86726 0.00002 0.00000 -0.00003 -0.00003 1.86723 A36 2.10175 0.00000 0.00000 -0.00017 -0.00017 2.10158 A37 2.19888 -0.00001 0.00000 0.00006 0.00006 2.19894 A38 1.86724 -0.00001 0.00000 0.00004 0.00004 1.86728 A39 2.19864 0.00001 0.00000 0.00008 0.00008 2.19872 A40 2.10157 0.00000 0.00000 0.00007 0.00007 2.10163 A41 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A42 2.35356 0.00000 0.00000 0.00002 0.00002 2.35358 A43 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A44 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A45 1.40339 -0.00002 0.00000 0.00038 0.00038 1.40377 D1 -0.57554 0.00001 0.00000 0.00088 0.00088 -0.57466 D2 -2.73920 0.00001 0.00000 0.00094 0.00094 -2.73826 D3 1.53064 0.00001 0.00000 0.00100 0.00100 1.53165 D4 2.95503 0.00002 0.00000 0.00044 0.00044 2.95548 D5 0.79137 0.00002 0.00000 0.00050 0.00050 0.79187 D6 -1.22197 0.00002 0.00000 0.00057 0.00057 -1.22140 D7 0.60034 0.00001 0.00000 -0.00033 -0.00033 0.60001 D8 -2.71043 0.00000 0.00000 -0.00031 -0.00031 -2.71074 D9 -2.94843 0.00000 0.00000 0.00014 0.00014 -2.94829 D10 0.02399 -0.00001 0.00000 0.00015 0.00015 0.02414 D11 0.00174 -0.00001 0.00000 -0.00102 -0.00102 0.00072 D12 -2.16369 -0.00001 0.00000 -0.00101 -0.00101 -2.16470 D13 2.09014 0.00000 0.00000 -0.00104 -0.00104 2.08910 D14 2.16745 -0.00001 0.00000 -0.00109 -0.00109 2.16636 D15 0.00202 -0.00001 0.00000 -0.00108 -0.00108 0.00094 D16 -2.02733 0.00000 0.00000 -0.00111 -0.00111 -2.02844 D17 -2.08618 -0.00002 0.00000 -0.00118 -0.00118 -2.08736 D18 2.03158 -0.00001 0.00000 -0.00117 -0.00117 2.03040 D19 0.00222 0.00000 0.00000 -0.00120 -0.00120 0.00102 D20 0.57286 0.00000 0.00000 0.00072 0.00072 0.57358 D21 -2.95678 0.00000 0.00000 0.00029 0.00029 -2.95649 D22 -1.15253 0.00000 0.00000 0.00039 0.00039 -1.15214 D23 -1.24175 -0.00001 0.00000 -0.00009 -0.00009 -1.24184 D24 2.73633 -0.00001 0.00000 0.00063 0.00063 2.73697 D25 -0.79332 0.00000 0.00000 0.00021 0.00021 -0.79310 D26 1.01093 -0.00001 0.00000 0.00031 0.00031 1.01124 D27 0.92172 -0.00001 0.00000 -0.00017 -0.00017 0.92155 D28 -1.53379 0.00000 0.00000 0.00072 0.00072 -1.53307 D29 1.21974 0.00000 0.00000 0.00030 0.00030 1.22004 D30 3.02399 0.00000 0.00000 0.00040 0.00040 3.02439 D31 2.93478 0.00000 0.00000 -0.00008 -0.00008 2.93470 D32 -0.59974 0.00002 0.00000 -0.00015 -0.00015 -0.59989 D33 2.71128 0.00001 0.00000 0.00005 0.00005 2.71133 D34 2.94815 0.00001 0.00000 0.00024 0.00024 2.94839 D35 -0.02401 0.00001 0.00000 0.00045 0.00045 -0.02357 D36 1.19657 -0.00003 0.00000 0.00006 0.00006 1.19664 D37 -1.77559 -0.00003 0.00000 0.00027 0.00027 -1.77532 D38 1.63268 -0.00003 0.00000 0.00025 0.00025 1.63293 D39 -1.33948 -0.00003 0.00000 0.00046 0.00046 -1.33903 D40 -0.87270 0.00001 0.00000 0.00068 0.00068 -0.87202 D41 1.07006 0.00001 0.00000 0.00080 0.00080 1.07086 D42 -2.98057 0.00001 0.00000 0.00069 0.00069 -2.97987 D43 -1.03781 0.00001 0.00000 0.00082 0.00082 -1.03700 D44 1.18645 0.00002 0.00000 0.00078 0.00078 1.18723 D45 3.12920 0.00002 0.00000 0.00090 0.00090 3.13010 D46 0.00019 -0.00002 0.00000 -0.00003 -0.00003 0.00016 D47 -2.97288 -0.00001 0.00000 -0.00004 -0.00004 -2.97293 D48 2.97301 -0.00002 0.00000 -0.00025 -0.00025 2.97277 D49 -0.00006 -0.00001 0.00000 -0.00025 -0.00025 -0.00032 D50 0.81287 -0.00003 0.00000 -0.00075 -0.00075 0.81213 D51 1.93820 -0.00002 0.00000 0.00040 0.00040 1.93860 D52 -0.01063 0.00001 0.00000 0.00019 0.00019 -0.01043 D53 -2.68288 0.00000 0.00000 0.00044 0.00044 -2.68244 D54 -1.20647 -0.00001 0.00000 0.00038 0.00038 -1.20610 D55 3.12788 0.00002 0.00000 0.00017 0.00017 3.12806 D56 0.45563 0.00001 0.00000 0.00042 0.00042 0.45605 D57 0.01679 -0.00001 0.00000 -0.00017 -0.00017 0.01662 D58 -3.12237 -0.00001 0.00000 -0.00016 -0.00016 -3.12253 D59 -1.85213 0.00003 0.00000 -0.00053 -0.00053 -1.85266 D60 1.79336 0.00003 0.00000 -0.00092 -0.00092 1.79244 D61 0.00046 0.00000 0.00000 -0.00013 -0.00013 0.00032 D62 -2.63724 0.00000 0.00000 -0.00052 -0.00052 -2.63776 D63 2.63909 0.00000 0.00000 -0.00048 -0.00048 2.63861 D64 0.00139 0.00000 0.00000 -0.00087 -0.00087 0.00053 D65 -1.40028 0.00001 0.00000 -0.00052 -0.00052 -1.40080 D66 2.30534 0.00000 0.00000 -0.00017 -0.00017 2.30517 D67 0.00986 0.00000 0.00000 0.00003 0.00003 0.00989 D68 -3.12841 -0.00001 0.00000 -0.00006 -0.00006 -3.12847 D69 2.68121 0.00000 0.00000 0.00039 0.00039 2.68160 D70 -0.45706 -0.00001 0.00000 0.00030 0.00030 -0.45675 D71 -0.01651 0.00000 0.00000 0.00009 0.00009 -0.01641 D72 3.12246 0.00001 0.00000 0.00016 0.00016 3.12262 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002385 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-7.892244D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463164 -1.009163 1.971088 2 6 0 0.734430 -0.503392 2.698598 3 6 0 0.702801 0.997294 2.950972 4 6 0 -0.519973 1.663413 2.421421 5 6 0 -1.731663 0.973449 2.407942 6 6 0 -1.702407 -0.403560 2.175812 7 1 0 1.624094 1.479011 2.523639 8 1 0 1.672162 -0.780972 2.144477 9 1 0 0.779334 -1.043171 3.685960 10 1 0 -0.401558 -2.047744 1.607089 11 1 0 -0.503872 2.765537 2.418383 12 1 0 -2.687928 1.515996 2.416370 13 1 0 -2.635375 -0.957985 1.999622 14 1 0 0.733427 1.186217 4.060739 15 6 0 1.189847 1.860441 0.176851 16 6 0 -0.210054 1.369142 0.293737 17 6 0 -0.179603 -0.021096 0.059556 18 6 0 1.239092 -0.387099 -0.201270 19 8 0 2.037479 0.770992 -0.109019 20 1 0 -1.049662 2.036888 0.086601 21 1 0 -0.991451 -0.619041 -0.361276 22 8 0 1.825681 -1.423886 -0.467147 23 8 0 1.729765 2.951193 0.268804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489734 0.000000 3 C 2.519031 1.522088 0.000000 4 C 2.710847 2.519007 1.489736 0.000000 5 C 2.393885 2.889145 2.494407 1.394426 0.000000 6 C 1.394414 2.494283 2.889340 2.393919 1.396744 7 H 3.294385 2.179916 1.124031 2.154408 3.395598 8 H 2.154473 1.124029 2.179983 3.295022 3.838416 9 H 2.117958 1.126171 2.170152 3.257737 3.464851 10 H 1.102243 2.206101 3.506834 3.801294 3.396786 11 H 3.801327 3.506823 2.205990 1.102246 2.172362 12 H 3.394743 3.983732 3.471584 2.172967 1.099486 13 H 2.173001 3.471428 3.983918 3.394785 2.171142 14 H 3.258553 2.170301 1.126149 2.118039 2.975512 15 C 3.766478 3.486305 2.945841 2.828497 3.781500 16 C 2.921285 3.190892 2.834161 2.170180 2.634716 17 C 2.170400 2.834186 3.189990 2.920929 2.985453 18 C 2.829095 2.945750 3.484363 3.765291 4.181444 19 O 3.707966 3.347343 3.346061 3.706764 4.536796 20 H 3.629559 4.056912 3.515182 2.423105 2.642849 21 H 2.423057 3.514950 4.056355 3.629778 3.279102 22 O 3.369836 3.472763 4.336647 4.835011 5.164112 23 O 4.836437 4.339210 3.473672 3.369489 4.524253 6 7 8 9 10 6 C 0.000000 7 H 3.838055 0.000000 8 H 3.395753 2.292073 0.000000 9 H 2.974675 2.902759 1.800572 0.000000 10 H 2.172325 4.169092 2.488737 2.593333 0.000000 11 H 3.396836 2.488868 4.169877 4.214217 4.882247 12 H 2.171132 4.313514 4.935623 4.492561 4.310761 13 H 1.099482 4.935242 4.313606 3.809361 2.516266 14 H 3.466068 1.800470 2.902261 2.261136 4.215102 15 C 4.181707 2.416914 3.328850 4.573109 4.455565 16 C 2.985263 2.889400 3.404551 4.278471 3.665606 17 C 2.635100 3.402256 2.890215 3.887802 2.559575 18 C 3.781958 3.325015 2.417688 3.968925 2.952903 19 O 4.537265 2.757366 2.760488 4.390442 4.103559 20 H 3.278210 3.660512 4.425327 5.078127 4.406375 21 H 2.643617 4.423306 3.660581 4.437983 2.502724 22 O 4.524788 4.172799 2.693972 4.299777 3.106807 23 O 5.164383 2.694952 4.177382 5.341836 5.596687 11 12 13 14 15 11 H 0.000000 12 H 2.516238 0.000000 13 H 4.310833 2.509387 0.000000 14 H 2.592777 3.810298 4.493844 0.000000 15 C 2.951668 4.491238 5.089041 3.968309 0.000000 16 C 2.559368 3.266036 3.769316 3.887662 1.488207 17 C 3.665315 3.769472 3.266869 4.277931 2.330092 18 C 4.454169 5.088742 4.492364 4.571186 2.279658 19 O 4.101760 5.409445 5.410295 4.388604 1.409646 20 H 2.503202 2.895352 3.891452 4.438110 2.248261 21 H 4.406768 3.892523 2.896758 5.078226 3.345964 22 O 5.595030 6.109848 5.118890 5.339233 3.406732 23 O 3.105526 5.117405 6.109979 4.299604 1.220535 16 17 18 19 20 16 C 0.000000 17 C 1.410152 0.000000 18 C 2.330116 1.488181 0.000000 19 O 2.360381 2.360354 1.409648 0.000000 20 H 1.092581 2.234510 3.346189 3.342334 0.000000 21 H 2.234389 1.092582 2.248271 3.342191 2.694057 22 O 3.538950 2.503277 1.220534 2.233966 4.533342 23 O 2.503279 3.538922 3.406747 2.233990 2.931615 21 22 23 21 H 0.000000 22 O 2.931760 0.000000 23 O 4.533055 4.437582 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 1.371765 1.354968 0.133089 2 6 0 0.967512 0.761926 1.438535 3 6 0 0.965722 -0.760160 1.439564 4 6 0 1.369529 -1.355877 0.135196 5 6 0 2.305889 -0.700200 -0.663391 6 6 0 2.306980 0.696543 -0.664558 7 1 0 -0.045476 -1.143709 1.745854 8 1 0 -0.042457 1.148362 1.745243 9 1 0 1.695919 1.131004 2.214076 10 1 0 1.213062 2.440696 0.028456 11 1 0 1.209210 -2.441548 0.032424 12 1 0 2.913300 -1.257594 -1.390876 13 1 0 2.915479 1.251791 -1.392767 14 1 0 1.692400 -1.130128 2.216273 15 6 0 -1.425860 -1.139403 -0.238080 16 6 0 -0.292494 -0.705398 -1.099404 17 6 0 -0.291912 0.704754 -1.099809 18 6 0 -1.424603 1.140254 -0.238396 19 8 0 -2.077208 0.000854 0.274423 20 1 0 0.065799 -1.347826 -1.907268 21 1 0 0.066540 1.346230 -1.908361 22 8 0 -1.885090 2.219506 0.097566 23 8 0 -1.887570 -2.218075 0.098070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200418 0.8807265 0.6753555 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 470.5503747376 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000214 0.000008 -0.000128 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196703062E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.000014617 0.000008280 -0.000049487 2 6 0.000009815 0.000000814 0.000008244 3 6 0.000014086 0.000000335 -0.000027822 4 6 -0.000025971 0.000016677 -0.000031835 5 6 0.000018764 0.000015213 -0.000010647 6 6 0.000013958 -0.000006376 0.000011262 7 1 -0.000003454 -0.000007154 -0.000002060 8 1 -0.000014759 0.000014083 -0.000002448 9 1 0.000018288 -0.000009388 -0.000003110 10 1 -0.000009442 -0.000012825 0.000033072 11 1 -0.000020951 0.000006024 0.000032246 12 1 -0.000001240 -0.000002313 0.000016965 13 1 0.000000400 -0.000000230 -0.000002202 14 1 0.000006222 -0.000007766 0.000007591 15 6 -0.000003206 -0.000017469 0.000006587 16 6 0.000038495 -0.000032148 0.000014793 17 6 -0.000018329 0.000024008 0.000029343 18 6 -0.000004751 0.000020212 -0.000007616 19 8 -0.000018879 0.000006746 -0.000001619 20 1 0.000005772 -0.000009161 -0.000034674 21 1 0.000008529 0.000003313 -0.000017056 22 8 0.000000727 -0.000000606 0.000017790 23 8 0.000000541 -0.000010269 0.000012682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049487 RMS 0.000016669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051117 RMS 0.000013477 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03117 0.00232 0.00561 0.00873 0.00934 Eigenvalues --- 0.01127 0.01729 0.01881 0.01985 0.02089 Eigenvalues --- 0.02540 0.02570 0.03058 0.03451 0.04019 Eigenvalues --- 0.04555 0.05191 0.05550 0.06037 0.06645 Eigenvalues --- 0.06923 0.07563 0.08444 0.08701 0.09042 Eigenvalues --- 0.10261 0.10735 0.11304 0.11818 0.12159 Eigenvalues --- 0.13016 0.15801 0.16477 0.17892 0.19535 Eigenvalues --- 0.20149 0.22087 0.26841 0.28297 0.29620 Eigenvalues --- 0.30704 0.32093 0.33279 0.34459 0.35190 Eigenvalues --- 0.35350 0.36327 0.36868 0.37183 0.38276 Eigenvalues --- 0.39013 0.41769 0.46476 0.48133 0.50219 Eigenvalues --- 0.55822 0.57255 0.72341 0.77166 0.86066 Eigenvalues --- 1.18708 1.20268 1.39746 Eigenvectors required to have negative eigenvalues: R12 D63 D7 D1 D62 1 -0.35296 -0.24769 0.24384 -0.22456 0.21943 D8 D60 D33 D3 D69 1 0.20489 0.19886 -0.19846 -0.19380 -0.18460 RFO step: Lambda0=3.493725535D-10 Lambda=-1.20352046D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055512 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81519 0.00001 0.00000 0.00003 0.00003 2.81522 R2 2.63506 -0.00001 0.00000 -0.00004 -0.00004 2.63502 R3 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R4 2.87633 0.00000 0.00000 0.00003 0.00003 2.87636 R5 2.12411 -0.00001 0.00000 -0.00003 -0.00003 2.12407 R6 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12813 R7 2.81519 0.00001 0.00000 0.00000 0.00000 2.81519 R8 2.12411 -0.00001 0.00000 -0.00001 -0.00001 2.12410 R9 2.12811 0.00001 0.00000 0.00002 0.00002 2.12813 R10 2.63508 -0.00002 0.00000 -0.00001 -0.00001 2.63508 R11 2.08294 0.00000 0.00000 0.00002 0.00002 2.08296 R12 4.10105 -0.00005 0.00000 -0.00030 -0.00030 4.10075 R13 4.57900 0.00000 0.00000 -0.00037 -0.00037 4.57864 R14 2.63946 0.00001 0.00000 -0.00001 -0.00001 2.63945 R15 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R16 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R17 4.73037 0.00002 0.00000 -0.00079 -0.00079 4.72958 R18 2.81230 -0.00002 0.00000 0.00003 0.00003 2.81234 R19 2.66384 -0.00002 0.00000 -0.00002 -0.00002 2.66383 R20 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R21 2.66480 -0.00004 0.00000 -0.00001 -0.00001 2.66479 R22 2.06468 0.00001 0.00000 0.00002 0.00002 2.06469 R23 2.81225 -0.00001 0.00000 -0.00001 -0.00001 2.81224 R24 2.06468 0.00000 0.00000 -0.00002 -0.00002 2.06467 R25 2.66385 -0.00001 0.00000 -0.00001 -0.00001 2.66384 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.08897 0.00000 0.00000 0.00009 0.00009 2.08906 A2 2.02221 0.00000 0.00000 -0.00005 -0.00005 2.02216 A3 2.10294 0.00000 0.00000 -0.00001 -0.00001 2.10292 A4 1.98122 0.00000 0.00000 0.00000 0.00000 1.98122 A5 1.92418 0.00000 0.00000 -0.00003 -0.00003 1.92414 A6 1.87285 0.00000 0.00000 0.00011 0.00011 1.87296 A7 1.92043 0.00000 0.00000 -0.00010 -0.00010 1.92034 A8 1.90501 0.00000 0.00000 0.00008 0.00008 1.90508 A9 1.85520 0.00000 0.00000 -0.00006 -0.00006 1.85514 A10 1.98119 0.00000 0.00000 -0.00002 -0.00002 1.98116 A11 1.92034 0.00000 0.00000 -0.00005 -0.00005 1.92028 A12 1.90523 -0.00001 0.00000 0.00001 0.00001 1.90524 A13 1.92409 -0.00001 0.00000 0.00001 0.00001 1.92410 A14 1.87298 0.00001 0.00000 0.00001 0.00001 1.87299 A15 1.85507 0.00000 0.00000 0.00006 0.00006 1.85513 A16 2.08912 0.00000 0.00000 -0.00008 -0.00008 2.08904 A17 2.02203 0.00001 0.00000 0.00005 0.00005 2.02208 A18 1.74229 -0.00005 0.00000 0.00005 0.00005 1.74234 A19 2.20292 -0.00005 0.00000 0.00004 0.00004 2.20296 A20 2.10298 -0.00001 0.00000 -0.00008 -0.00008 2.10290 A21 1.61834 0.00003 0.00000 0.00018 0.00018 1.61852 A22 1.44748 0.00003 0.00000 0.00042 0.00042 1.44790 A23 1.70197 0.00001 0.00000 0.00004 0.00004 1.70201 A24 2.06146 0.00000 0.00000 0.00000 0.00000 2.06147 A25 2.10776 0.00000 0.00000 0.00006 0.00006 2.10781 A26 2.10131 -0.00001 0.00000 -0.00004 -0.00004 2.10127 A27 2.06143 0.00000 0.00000 0.00001 0.00001 2.06144 A28 2.10784 0.00000 0.00000 0.00000 0.00000 2.10784 A29 2.10133 0.00000 0.00000 -0.00002 -0.00002 2.10131 A30 1.90331 0.00000 0.00000 0.00001 0.00001 1.90332 A31 2.35353 0.00000 0.00000 -0.00001 -0.00001 2.35352 A32 2.02635 0.00000 0.00000 0.00000 0.00000 2.02635 A33 1.73815 -0.00003 0.00000 0.00014 0.00014 1.73829 A34 1.87505 -0.00001 0.00000 0.00009 0.00009 1.87514 A35 1.86723 0.00001 0.00000 -0.00002 -0.00002 1.86721 A36 2.10158 0.00000 0.00000 -0.00009 -0.00009 2.10149 A37 2.19894 -0.00001 0.00000 0.00003 0.00003 2.19897 A38 1.86728 -0.00001 0.00000 0.00001 0.00001 1.86729 A39 2.19872 0.00001 0.00000 0.00004 0.00004 2.19876 A40 2.10163 0.00000 0.00000 -0.00003 -0.00003 2.10161 A41 1.90330 0.00000 0.00000 0.00001 0.00001 1.90330 A42 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A43 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A44 1.88351 0.00000 0.00000 -0.00001 -0.00001 1.88350 A45 1.40377 -0.00002 0.00000 0.00026 0.00026 1.40403 D1 -0.57466 0.00001 0.00000 0.00066 0.00066 -0.57400 D2 -2.73826 0.00001 0.00000 0.00081 0.00081 -2.73745 D3 1.53165 0.00001 0.00000 0.00083 0.00083 1.53248 D4 2.95548 0.00002 0.00000 0.00058 0.00058 2.95606 D5 0.79187 0.00002 0.00000 0.00073 0.00073 0.79260 D6 -1.22140 0.00002 0.00000 0.00076 0.00076 -1.22065 D7 0.60001 0.00001 0.00000 -0.00006 -0.00006 0.59995 D8 -2.71074 0.00000 0.00000 -0.00015 -0.00015 -2.71089 D9 -2.94829 0.00000 0.00000 0.00001 0.00001 -2.94828 D10 0.02414 -0.00001 0.00000 -0.00008 -0.00008 0.02406 D11 0.00072 -0.00001 0.00000 -0.00089 -0.00089 -0.00017 D12 -2.16470 0.00000 0.00000 -0.00085 -0.00085 -2.16555 D13 2.08910 0.00000 0.00000 -0.00089 -0.00089 2.08821 D14 2.16636 -0.00001 0.00000 -0.00101 -0.00101 2.16535 D15 0.00094 0.00000 0.00000 -0.00096 -0.00096 -0.00002 D16 -2.02844 0.00000 0.00000 -0.00101 -0.00101 -2.02945 D17 -2.08736 -0.00001 0.00000 -0.00109 -0.00109 -2.08845 D18 2.03040 -0.00001 0.00000 -0.00104 -0.00104 2.02936 D19 0.00102 0.00000 0.00000 -0.00108 -0.00108 -0.00007 D20 0.57358 0.00000 0.00000 0.00066 0.00066 0.57424 D21 -2.95649 0.00000 0.00000 0.00035 0.00035 -2.95614 D22 -1.15214 -0.00001 0.00000 0.00044 0.00044 -1.15171 D23 -1.24184 -0.00001 0.00000 0.00009 0.00009 -1.24175 D24 2.73697 0.00000 0.00000 0.00058 0.00058 2.73754 D25 -0.79310 0.00000 0.00000 0.00026 0.00026 -0.79284 D26 1.01124 -0.00001 0.00000 0.00036 0.00036 1.01160 D27 0.92155 -0.00001 0.00000 0.00001 0.00001 0.92156 D28 -1.53307 0.00000 0.00000 0.00065 0.00065 -1.53242 D29 1.22004 0.00000 0.00000 0.00034 0.00034 1.22038 D30 3.02439 0.00000 0.00000 0.00043 0.00043 3.02482 D31 2.93470 0.00000 0.00000 0.00009 0.00009 2.93478 D32 -0.59989 0.00002 0.00000 -0.00007 -0.00007 -0.59997 D33 2.71133 0.00001 0.00000 -0.00022 -0.00022 2.71112 D34 2.94839 0.00001 0.00000 0.00023 0.00023 2.94862 D35 -0.02357 0.00000 0.00000 0.00008 0.00008 -0.02349 D36 1.19664 -0.00002 0.00000 0.00008 0.00008 1.19671 D37 -1.77532 -0.00003 0.00000 -0.00007 -0.00007 -1.77539 D38 1.63293 -0.00002 0.00000 0.00021 0.00021 1.63315 D39 -1.33903 -0.00003 0.00000 0.00007 0.00007 -1.33896 D40 -0.87202 0.00001 0.00000 0.00052 0.00052 -0.87150 D41 1.07086 0.00001 0.00000 0.00058 0.00058 1.07144 D42 -2.97987 0.00001 0.00000 0.00055 0.00055 -2.97932 D43 -1.03700 0.00001 0.00000 0.00062 0.00062 -1.03638 D44 1.18723 0.00001 0.00000 0.00059 0.00059 1.18782 D45 3.13010 0.00001 0.00000 0.00066 0.00066 3.13076 D46 0.00016 -0.00002 0.00000 -0.00022 -0.00022 -0.00006 D47 -2.97293 -0.00001 0.00000 -0.00014 -0.00014 -2.97306 D48 2.97277 -0.00001 0.00000 -0.00007 -0.00007 2.97270 D49 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00030 D50 0.81213 -0.00002 0.00000 -0.00055 -0.00055 0.81157 D51 1.93860 -0.00001 0.00000 0.00047 0.00047 1.93907 D52 -0.01043 0.00001 0.00000 0.00032 0.00032 -0.01011 D53 -2.68244 0.00000 0.00000 0.00047 0.00047 -2.68197 D54 -1.20610 0.00000 0.00000 0.00060 0.00060 -1.20550 D55 3.12806 0.00001 0.00000 0.00045 0.00045 3.12851 D56 0.45605 0.00001 0.00000 0.00060 0.00060 0.45666 D57 0.01662 0.00000 0.00000 -0.00030 -0.00030 0.01631 D58 -3.12253 -0.00001 0.00000 -0.00041 -0.00041 -3.12293 D59 -1.85266 0.00003 0.00000 -0.00040 -0.00040 -1.85306 D60 1.79244 0.00003 0.00000 -0.00043 -0.00043 1.79202 D61 0.00032 0.00000 0.00000 -0.00021 -0.00021 0.00012 D62 -2.63776 0.00000 0.00000 -0.00024 -0.00024 -2.63799 D63 2.63861 0.00001 0.00000 -0.00040 -0.00040 2.63820 D64 0.00053 0.00001 0.00000 -0.00044 -0.00044 0.00009 D65 -1.40080 0.00002 0.00000 -0.00027 -0.00027 -1.40107 D66 2.30517 0.00000 0.00000 -0.00007 -0.00007 2.30509 D67 0.00989 0.00000 0.00000 0.00003 0.00003 0.00991 D68 -3.12847 -0.00001 0.00000 -0.00018 -0.00018 -3.12865 D69 2.68160 0.00000 0.00000 0.00008 0.00008 2.68168 D70 -0.45675 -0.00001 0.00000 -0.00013 -0.00013 -0.45689 D71 -0.01641 0.00000 0.00000 0.00017 0.00017 -0.01624 D72 3.12262 0.00001 0.00000 0.00034 0.00034 3.12296 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002163 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-6.000126D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462993 -1.009119 1.971195 2 6 0 0.734703 -0.503018 2.698345 3 6 0 0.702516 0.997595 2.951175 4 6 0 -0.520226 1.663485 2.421270 5 6 0 -1.731802 0.973327 2.407808 6 6 0 -1.702305 -0.403715 2.175947 7 1 0 1.623853 1.479669 2.524347 8 1 0 1.672276 -0.779895 2.143640 9 1 0 0.780479 -1.043132 3.685471 10 1 0 -0.401254 -2.047758 1.607385 11 1 0 -0.504389 2.765624 2.418234 12 1 0 -2.688186 1.515664 2.416175 13 1 0 -2.635196 -0.958322 1.999905 14 1 0 0.732589 1.186195 4.061022 15 6 0 1.190295 1.859997 0.177139 16 6 0 -0.209825 1.369216 0.293817 17 6 0 -0.179855 -0.020994 0.059451 18 6 0 1.238682 -0.387448 -0.201560 19 8 0 2.037487 0.770342 -0.109204 20 1 0 -1.049095 2.037353 0.086528 21 1 0 -0.991923 -0.618647 -0.361352 22 8 0 1.824903 -1.424435 -0.467474 23 8 0 1.730663 2.950477 0.269681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489753 0.000000 3 C 2.519063 1.522103 0.000000 4 C 2.710841 2.518999 1.489734 0.000000 5 C 2.393868 2.889231 2.494342 1.394423 0.000000 6 C 1.394393 2.494348 2.889259 2.393912 1.396737 7 H 3.294689 2.179888 1.124028 2.154412 3.395642 8 H 2.154450 1.124012 2.179913 3.294579 3.838140 9 H 2.118046 1.126160 2.170216 3.258192 3.465557 10 H 1.102243 2.206085 3.506887 3.801301 3.396762 11 H 3.801348 3.506826 2.206030 1.102256 2.172321 12 H 3.394705 3.983826 3.471525 2.173000 1.099486 13 H 2.172986 3.471504 3.983824 3.394778 2.171123 14 H 3.258251 2.170330 1.126159 2.118051 2.975173 15 C 3.766142 3.485381 2.945665 2.828537 3.781629 16 C 2.921330 3.190478 2.834082 2.170023 2.634787 17 C 2.170559 2.834171 3.190325 2.920875 2.985297 18 C 2.828964 2.945641 3.485047 3.765544 4.181421 19 O 3.707687 3.346793 3.346597 3.707142 4.536969 20 H 3.629942 4.056724 3.515031 2.422911 2.643214 21 H 2.423429 3.515160 4.056624 3.629547 3.278727 22 O 3.369579 3.472745 4.337412 4.835258 5.163977 23 O 4.835874 4.337853 3.472930 3.369301 4.524309 6 7 8 9 10 6 C 0.000000 7 H 3.838209 0.000000 8 H 3.395638 2.291923 0.000000 9 H 2.975186 2.902415 1.800511 0.000000 10 H 2.172297 4.169486 2.488890 2.593107 0.000000 11 H 3.396824 2.488846 4.169410 4.214664 4.882290 12 H 2.171103 4.313546 4.935332 4.493349 4.310705 13 H 1.099484 4.935417 4.313562 3.809876 2.516235 14 H 3.465550 1.800513 2.902564 2.261245 4.214781 15 C 4.181718 2.417024 3.326929 4.572144 4.455241 16 C 2.985498 2.889609 3.403355 4.278252 3.665762 17 C 2.635126 3.403097 2.889665 3.887805 2.559861 18 C 3.781826 3.326417 2.417019 3.968486 2.952676 19 O 4.537221 2.758593 2.758971 4.389569 4.103147 20 H 3.278898 3.660413 4.424303 5.078299 4.406907 21 H 2.643620 4.424079 3.660456 4.438284 2.503432 22 O 4.524461 4.174355 2.693815 4.299205 3.106339 23 O 5.164274 2.694105 4.175021 5.340354 5.596148 11 12 13 14 15 11 H 0.000000 12 H 2.516222 0.000000 13 H 4.310813 2.509322 0.000000 14 H 2.592964 3.809958 4.493232 0.000000 15 C 2.952054 4.491599 5.089182 3.968381 0.000000 16 C 2.559272 3.266210 3.769694 3.887606 1.488225 17 C 3.665299 3.769243 3.266902 4.278134 2.330083 18 C 4.454602 5.088680 4.492134 4.571880 2.279641 19 O 4.102466 5.409716 5.410229 4.389360 1.409636 20 H 2.502786 2.895865 3.892402 4.437958 2.248229 21 H 4.406481 3.891947 2.896767 5.078266 3.346001 22 O 5.595489 6.109631 5.118369 5.340020 3.406721 23 O 3.105787 5.117847 6.110083 4.299199 1.220536 16 17 18 19 20 16 C 0.000000 17 C 1.410145 0.000000 18 C 2.330115 1.488174 0.000000 19 O 2.360399 2.360352 1.409644 0.000000 20 H 1.092589 2.234525 3.346128 3.342247 0.000000 21 H 2.234395 1.092574 2.248240 3.342183 2.694105 22 O 3.538950 2.503268 1.220536 2.233964 4.533294 23 O 2.503290 3.538914 3.406736 2.233984 2.931620 21 22 23 21 H 0.000000 22 O 2.931733 0.000000 23 O 4.533136 4.437581 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 1.371107 1.355271 0.134046 2 6 0 0.966641 0.761123 1.438944 3 6 0 0.966207 -0.760980 1.439118 4 6 0 1.370117 -1.355570 0.134270 5 6 0 2.306217 -0.698899 -0.663799 6 6 0 2.306748 0.697839 -0.663883 7 1 0 -0.044580 -1.145543 1.745485 8 1 0 -0.043900 1.146380 1.745188 9 1 0 1.694104 1.130494 2.215216 10 1 0 1.212003 2.441015 0.030195 11 1 0 1.210443 -2.441274 0.030739 12 1 0 2.913983 -1.255449 -1.391633 13 1 0 2.915140 1.253873 -1.391584 14 1 0 1.693472 -1.130751 2.215385 15 6 0 -1.425456 -1.139618 -0.238238 16 6 0 -0.292269 -0.705176 -1.099611 17 6 0 -0.292069 0.704969 -1.099761 18 6 0 -1.424960 1.140023 -0.238398 19 8 0 -2.077308 0.000376 0.274186 20 1 0 0.065954 -1.347391 -1.907687 21 1 0 0.066311 1.346714 -1.908121 22 8 0 -1.885662 2.219105 0.097820 23 8 0 -1.886610 -2.218476 0.098079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200510 0.8807687 0.6753786 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 470.5535787795 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\EXO_TS_optfreq_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 0.000023 -0.000165 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197496366E-01 A.U. after 10 cycles NFock= 9 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 0.000008557 0.000005195 -0.000045553 2 6 -0.000004676 0.000012658 0.000002845 3 6 0.000016655 -0.000013807 -0.000026039 4 6 -0.000025411 0.000033921 -0.000020820 5 6 0.000001889 0.000009645 -0.000001023 6 6 0.000004303 -0.000002543 -0.000000114 7 1 -0.000003176 -0.000003421 0.000001710 8 1 -0.000000457 0.000002149 -0.000003922 9 1 0.000008168 -0.000005551 0.000000501 10 1 -0.000008088 -0.000010870 0.000025220 11 1 -0.000013038 0.000000128 0.000029797 12 1 0.000001517 0.000002325 0.000013953 13 1 0.000000953 -0.000002426 -0.000000947 14 1 0.000006757 -0.000007363 -0.000000995 15 6 -0.000005013 -0.000011880 0.000008775 16 6 0.000034736 -0.000016996 0.000016195 17 6 -0.000010470 0.000012940 0.000026931 18 6 -0.000004838 0.000008320 -0.000001112 19 8 -0.000015426 0.000009142 0.000002507 20 1 0.000003586 -0.000014631 -0.000032908 21 1 0.000003207 0.000000658 -0.000008176 22 8 0.000000492 0.000001075 0.000008574 23 8 -0.000000224 -0.000008669 0.000004599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045553 RMS 0.000013820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050731 RMS 0.000011456 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03189 0.00249 0.00568 0.00862 0.00923 Eigenvalues --- 0.01102 0.01550 0.01864 0.01987 0.02115 Eigenvalues --- 0.02558 0.02654 0.03153 0.03533 0.04075 Eigenvalues --- 0.04553 0.05146 0.05537 0.05949 0.06640 Eigenvalues --- 0.06884 0.07530 0.08368 0.08672 0.09020 Eigenvalues --- 0.10221 0.10732 0.11304 0.11817 0.12166 Eigenvalues --- 0.13013 0.15734 0.16451 0.17842 0.19541 Eigenvalues --- 0.20029 0.21873 0.26851 0.28297 0.29510 Eigenvalues --- 0.30703 0.32070 0.33276 0.34456 0.35185 Eigenvalues --- 0.35350 0.36327 0.36853 0.37138 0.38275 Eigenvalues --- 0.39010 0.41757 0.46181 0.48132 0.50180 Eigenvalues --- 0.55804 0.56534 0.72344 0.77129 0.85892 Eigenvalues --- 1.18694 1.20263 1.38022 Eigenvectors required to have negative eigenvalues: R12 D63 D7 D62 D1 1 -0.35393 -0.24578 0.24396 0.22273 -0.22249 D8 D60 D33 D3 D69 1 0.20417 0.20279 -0.19742 -0.19126 -0.18740 RFO step: Lambda0=3.912969428D-10 Lambda=-5.71930659D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023245 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81522 0.00000 0.00000 0.00000 0.00000 2.81522 R2 2.63502 0.00000 0.00000 -0.00002 -0.00002 2.63501 R3 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R4 2.87636 -0.00001 0.00000 0.00000 0.00000 2.87635 R5 2.12407 0.00000 0.00000 0.00003 0.00003 2.12411 R6 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R7 2.81519 0.00002 0.00000 0.00002 0.00002 2.81521 R8 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 R9 2.12813 0.00000 0.00000 -0.00003 -0.00003 2.12811 R10 2.63508 -0.00001 0.00000 -0.00002 -0.00002 2.63506 R11 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08295 R12 4.10075 -0.00005 0.00000 0.00005 0.00005 4.10080 R13 4.57864 0.00000 0.00000 0.00015 0.00015 4.57879 R14 2.63945 0.00001 0.00000 0.00003 0.00003 2.63948 R15 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R16 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 R17 4.72958 0.00002 0.00000 0.00020 0.00020 4.72978 R18 2.81234 -0.00002 0.00000 -0.00001 -0.00001 2.81233 R19 2.66383 -0.00002 0.00000 -0.00001 -0.00001 2.66382 R20 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R21 2.66479 -0.00002 0.00000 -0.00002 -0.00002 2.66476 R22 2.06469 0.00001 0.00000 -0.00001 -0.00001 2.06468 R23 2.81224 -0.00001 0.00000 0.00000 0.00000 2.81224 R24 2.06467 0.00000 0.00000 0.00000 0.00000 2.06466 R25 2.66384 -0.00001 0.00000 0.00000 0.00000 2.66384 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.08906 0.00000 0.00000 0.00006 0.00006 2.08912 A2 2.02216 0.00000 0.00000 -0.00001 -0.00001 2.02214 A3 2.10292 0.00000 0.00000 -0.00005 -0.00005 2.10287 A4 1.98122 0.00000 0.00000 0.00004 0.00004 1.98126 A5 1.92414 0.00000 0.00000 -0.00002 -0.00002 1.92412 A6 1.87296 0.00000 0.00000 0.00005 0.00005 1.87301 A7 1.92034 0.00000 0.00000 -0.00002 -0.00002 1.92031 A8 1.90508 0.00000 0.00000 0.00002 0.00002 1.90510 A9 1.85514 0.00000 0.00000 -0.00007 -0.00007 1.85507 A10 1.98116 0.00000 0.00000 -0.00001 -0.00001 1.98115 A11 1.92028 0.00000 0.00000 -0.00004 -0.00004 1.92025 A12 1.90524 -0.00001 0.00000 -0.00001 -0.00001 1.90523 A13 1.92410 0.00000 0.00000 0.00004 0.00004 1.92414 A14 1.87299 0.00001 0.00000 0.00000 0.00000 1.87299 A15 1.85513 0.00000 0.00000 0.00003 0.00003 1.85516 A16 2.08904 0.00000 0.00000 -0.00002 -0.00002 2.08902 A17 2.02208 0.00001 0.00000 0.00005 0.00005 2.02213 A18 1.74234 -0.00005 0.00000 -0.00003 -0.00003 1.74231 A19 2.20296 -0.00004 0.00000 -0.00006 -0.00006 2.20289 A20 2.10290 -0.00001 0.00000 -0.00008 -0.00008 2.10282 A21 1.61852 0.00002 0.00000 0.00003 0.00003 1.61855 A22 1.44790 0.00002 0.00000 0.00012 0.00012 1.44802 A23 1.70201 0.00002 0.00000 0.00013 0.00013 1.70214 A24 2.06147 0.00000 0.00000 0.00000 0.00000 2.06146 A25 2.10781 0.00000 0.00000 -0.00002 -0.00002 2.10779 A26 2.10127 0.00000 0.00000 0.00003 0.00003 2.10130 A27 2.06144 0.00000 0.00000 0.00003 0.00003 2.06147 A28 2.10784 -0.00001 0.00000 -0.00003 -0.00003 2.10781 A29 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A30 1.90332 0.00000 0.00000 -0.00001 -0.00001 1.90331 A31 2.35352 0.00000 0.00000 0.00002 0.00002 2.35354 A32 2.02635 0.00000 0.00000 -0.00001 -0.00001 2.02633 A33 1.73829 -0.00002 0.00000 0.00000 0.00000 1.73829 A34 1.87514 -0.00002 0.00000 0.00003 0.00003 1.87518 A35 1.86721 0.00001 0.00000 0.00001 0.00001 1.86722 A36 2.10149 0.00000 0.00000 -0.00004 -0.00004 2.10145 A37 2.19897 -0.00001 0.00000 -0.00002 -0.00002 2.19895 A38 1.86729 -0.00001 0.00000 0.00000 0.00000 1.86729 A39 2.19876 0.00000 0.00000 0.00001 0.00001 2.19877 A40 2.10161 0.00000 0.00000 -0.00003 -0.00003 2.10158 A41 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A42 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A43 2.02631 0.00000 0.00000 -0.00001 -0.00001 2.02630 A44 1.88350 0.00000 0.00000 0.00000 0.00000 1.88350 A45 1.40403 -0.00002 0.00000 0.00004 0.00004 1.40408 D1 -0.57400 0.00001 0.00000 0.00041 0.00041 -0.57359 D2 -2.73745 0.00000 0.00000 0.00043 0.00043 -2.73703 D3 1.53248 0.00000 0.00000 0.00050 0.00050 1.53298 D4 2.95606 0.00001 0.00000 0.00042 0.00042 2.95648 D5 0.79260 0.00001 0.00000 0.00044 0.00044 0.79304 D6 -1.22065 0.00001 0.00000 0.00051 0.00051 -1.22014 D7 0.59995 0.00000 0.00000 -0.00022 -0.00022 0.59973 D8 -2.71089 0.00000 0.00000 -0.00019 -0.00019 -2.71108 D9 -2.94828 -0.00001 0.00000 -0.00022 -0.00022 -2.94850 D10 0.02406 -0.00001 0.00000 -0.00020 -0.00020 0.02387 D11 -0.00017 0.00000 0.00000 -0.00040 -0.00040 -0.00057 D12 -2.16555 0.00000 0.00000 -0.00041 -0.00041 -2.16595 D13 2.08821 0.00000 0.00000 -0.00041 -0.00041 2.08780 D14 2.16535 0.00000 0.00000 -0.00041 -0.00041 2.16494 D15 -0.00002 0.00000 0.00000 -0.00042 -0.00042 -0.00045 D16 -2.02945 0.00000 0.00000 -0.00043 -0.00043 -2.02988 D17 -2.08845 0.00000 0.00000 -0.00051 -0.00051 -2.08895 D18 2.02936 0.00000 0.00000 -0.00052 -0.00052 2.02885 D19 -0.00007 0.00000 0.00000 -0.00052 -0.00052 -0.00059 D20 0.57424 0.00000 0.00000 0.00024 0.00024 0.57448 D21 -2.95614 0.00000 0.00000 0.00009 0.00009 -2.95606 D22 -1.15171 0.00000 0.00000 0.00023 0.00023 -1.15147 D23 -1.24175 0.00000 0.00000 0.00013 0.00013 -1.24161 D24 2.73754 0.00000 0.00000 0.00021 0.00021 2.73775 D25 -0.79284 0.00000 0.00000 0.00006 0.00006 -0.79278 D26 1.01160 0.00000 0.00000 0.00020 0.00020 1.01180 D27 0.92156 0.00000 0.00000 0.00010 0.00010 0.92166 D28 -1.53242 0.00000 0.00000 0.00027 0.00027 -1.53215 D29 1.22038 0.00000 0.00000 0.00011 0.00011 1.22050 D30 3.02482 0.00000 0.00000 0.00026 0.00026 3.02508 D31 2.93478 0.00000 0.00000 0.00016 0.00016 2.93494 D32 -0.59997 0.00001 0.00000 -0.00004 -0.00004 -0.60001 D33 2.71112 0.00001 0.00000 -0.00009 -0.00009 2.71102 D34 2.94862 0.00000 0.00000 0.00009 0.00009 2.94871 D35 -0.02349 0.00000 0.00000 0.00004 0.00004 -0.02345 D36 1.19671 -0.00003 0.00000 -0.00007 -0.00007 1.19665 D37 -1.77539 -0.00003 0.00000 -0.00011 -0.00011 -1.77550 D38 1.63315 -0.00003 0.00000 -0.00005 -0.00005 1.63310 D39 -1.33896 -0.00003 0.00000 -0.00010 -0.00010 -1.33906 D40 -0.87150 0.00001 0.00000 0.00016 0.00016 -0.87134 D41 1.07144 0.00000 0.00000 0.00018 0.00018 1.07162 D42 -2.97932 0.00001 0.00000 0.00018 0.00018 -2.97914 D43 -1.03638 0.00000 0.00000 0.00021 0.00021 -1.03617 D44 1.18782 0.00001 0.00000 0.00024 0.00024 1.18806 D45 3.13076 0.00001 0.00000 0.00026 0.00026 3.13102 D46 -0.00006 -0.00001 0.00000 0.00003 0.00003 -0.00003 D47 -2.97306 -0.00001 0.00000 0.00001 0.00001 -2.97305 D48 2.97270 -0.00001 0.00000 0.00007 0.00007 2.97278 D49 -0.00030 -0.00001 0.00000 0.00005 0.00005 -0.00025 D50 0.81157 -0.00002 0.00000 -0.00027 -0.00027 0.81130 D51 1.93907 -0.00002 0.00000 0.00026 0.00026 1.93932 D52 -0.01011 0.00001 0.00000 0.00022 0.00022 -0.00990 D53 -2.68197 0.00000 0.00000 0.00031 0.00031 -2.68165 D54 -1.20550 -0.00001 0.00000 0.00034 0.00034 -1.20515 D55 3.12851 0.00001 0.00000 0.00030 0.00030 3.12881 D56 0.45666 0.00000 0.00000 0.00040 0.00040 0.45706 D57 0.01631 0.00000 0.00000 -0.00026 -0.00026 0.01606 D58 -3.12293 -0.00001 0.00000 -0.00033 -0.00033 -3.12326 D59 -1.85306 0.00002 0.00000 -0.00011 -0.00011 -1.85316 D60 1.79202 0.00002 0.00000 -0.00005 -0.00005 1.79197 D61 0.00012 -0.00001 0.00000 -0.00009 -0.00009 0.00003 D62 -2.63799 -0.00001 0.00000 -0.00004 -0.00004 -2.63803 D63 2.63820 0.00000 0.00000 -0.00020 -0.00020 2.63800 D64 0.00009 0.00000 0.00000 -0.00015 -0.00015 -0.00005 D65 -1.40107 0.00001 0.00000 -0.00013 -0.00013 -1.40120 D66 2.30509 -0.00001 0.00000 -0.00002 -0.00002 2.30507 D67 0.00991 0.00000 0.00000 -0.00006 -0.00006 0.00985 D68 -3.12865 0.00000 0.00000 -0.00016 -0.00016 -3.12881 D69 2.68168 0.00000 0.00000 -0.00010 -0.00010 2.68158 D70 -0.45689 0.00000 0.00000 -0.00019 -0.00019 -0.45708 D71 -0.01624 0.00000 0.00000 0.00020 0.00020 -0.01604 D72 3.12296 0.00001 0.00000 0.00027 0.00027 3.12324 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-2.840076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1022 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5221 -DE/DX = 0.0 ! ! R5 R(2,8) 1.124 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1262 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4897 -DE/DX = 0.0 ! ! R8 R(3,7) 1.124 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1262 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1023 -DE/DX = 0.0 ! ! R12 R(4,16) 2.17 -DE/DX = -0.0001 ! ! R13 R(4,20) 2.4229 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0995 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0995 -DE/DX = 0.0 ! ! R17 R(11,20) 2.5028 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R20 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6943 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.8611 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.4886 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.5158 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.2454 -DE/DX = 0.0 ! ! A6 A(1,2,9) 107.3127 -DE/DX = 0.0 ! ! A7 A(3,2,8) 110.0271 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.1533 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.2919 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5124 -DE/DX = 0.0 ! ! A11 A(2,3,7) 110.0242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.1621 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.2426 -DE/DX = 0.0 ! ! A14 A(4,3,14) 107.3143 -DE/DX = 0.0 ! ! A15 A(7,3,14) 106.291 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.6931 -DE/DX = 0.0 ! ! A17 A(3,4,11) 115.8569 -DE/DX = 0.0 ! ! A18 A(3,4,16) 99.8289 -DE/DX = 0.0 ! ! A19 A(3,4,20) 126.2202 -DE/DX = 0.0 ! ! A20 A(5,4,11) 120.4872 -DE/DX = 0.0 ! ! A21 A(5,4,16) 92.7342 -DE/DX = 0.0 ! ! A22 A(5,4,20) 82.9586 -DE/DX = 0.0 ! ! A23 A(11,4,16) 97.5179 -DE/DX = 0.0 ! ! A24 A(4,5,6) 118.1133 -DE/DX = 0.0 ! ! A25 A(4,5,12) 120.7688 -DE/DX = 0.0 ! ! A26 A(6,5,12) 120.3939 -DE/DX = 0.0 ! ! A27 A(1,6,5) 118.1118 -DE/DX = 0.0 ! ! A28 A(1,6,13) 120.7703 -DE/DX = 0.0 ! ! A29 A(5,6,13) 120.396 -DE/DX = 0.0 ! ! A30 A(16,15,19) 109.0521 -DE/DX = 0.0 ! ! A31 A(16,15,23) 134.8466 -DE/DX = 0.0 ! ! A32 A(19,15,23) 116.1011 -DE/DX = 0.0 ! ! A33 A(4,16,15) 99.5969 -DE/DX = 0.0 ! ! A34 A(4,16,17) 107.4377 -DE/DX = 0.0 ! ! A35 A(15,16,17) 106.9831 -DE/DX = 0.0 ! ! A36 A(15,16,20) 120.4067 -DE/DX = 0.0 ! ! A37 A(17,16,20) 125.9916 -DE/DX = 0.0 ! ! A38 A(16,17,18) 106.988 -DE/DX = 0.0 ! ! A39 A(16,17,21) 125.9795 -DE/DX = 0.0 ! ! A40 A(18,17,21) 120.4131 -DE/DX = 0.0 ! ! A41 A(17,18,19) 109.0513 -DE/DX = 0.0 ! ! A42 A(17,18,22) 134.8496 -DE/DX = 0.0 ! ! A43 A(19,18,22) 116.0989 -DE/DX = 0.0 ! ! A44 A(15,19,18) 107.9167 -DE/DX = 0.0 ! ! A45 A(11,20,16) 80.4451 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.8879 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -156.8446 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 87.8046 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 169.3696 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 45.4129 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -69.9379 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 34.3746 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -155.3225 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -168.9242 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) 1.3787 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0097 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -124.0767 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 119.6456 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 124.0656 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -0.0014 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) -116.2791 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -119.6591 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) 116.2739 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) -0.0038 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 32.9013 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -169.3746 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) -65.9879 -DE/DX = 0.0 ! ! D23 D(2,3,4,20) -71.1468 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) 156.8496 -DE/DX = 0.0 ! ! D25 D(7,3,4,11) -45.4263 -DE/DX = 0.0 ! ! D26 D(7,3,4,16) 57.9604 -DE/DX = 0.0 ! ! D27 D(7,3,4,20) 52.8015 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -87.8012 -DE/DX = 0.0 ! ! D29 D(14,3,4,11) 69.9229 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 173.3096 -DE/DX = 0.0 ! ! D31 D(14,3,4,20) 168.1507 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -34.3755 -DE/DX = 0.0 ! ! D33 D(3,4,5,12) 155.3356 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 168.9433 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -1.3457 -DE/DX = 0.0 ! ! D36 D(16,4,5,6) 68.5667 -DE/DX = 0.0 ! ! D37 D(16,4,5,12) -101.7222 -DE/DX = 0.0 ! ! D38 D(20,4,5,6) 93.5723 -DE/DX = 0.0 ! ! D39 D(20,4,5,12) -76.7166 -DE/DX = 0.0 ! ! D40 D(3,4,16,15) -49.9334 -DE/DX = 0.0 ! ! D41 D(3,4,16,17) 61.389 -DE/DX = 0.0 ! ! D42 D(5,4,16,15) -170.7025 -DE/DX = 0.0 ! ! D43 D(5,4,16,17) -59.3802 -DE/DX = 0.0 ! ! D44 D(11,4,16,15) 68.057 -DE/DX = 0.0 ! ! D45 D(11,4,16,17) 179.3793 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -0.0034 -DE/DX = 0.0 ! ! D47 D(4,5,6,13) -170.344 -DE/DX = 0.0 ! ! D48 D(12,5,6,1) 170.3234 -DE/DX = 0.0 ! ! D49 D(12,5,6,13) -0.0172 -DE/DX = 0.0 ! ! D50 D(16,11,20,4) 46.4996 -DE/DX = 0.0 ! ! D51 D(19,15,16,4) 111.1003 -DE/DX = 0.0 ! ! D52 D(19,15,16,17) -0.5795 -DE/DX = 0.0 ! ! D53 D(19,15,16,20) -153.6654 -DE/DX = 0.0 ! ! D54 D(23,15,16,4) -69.0698 -DE/DX = 0.0 ! ! D55 D(23,15,16,17) 179.2504 -DE/DX = 0.0 ! ! D56 D(23,15,16,20) 26.1645 -DE/DX = 0.0 ! ! D57 D(16,15,19,18) 0.9347 -DE/DX = 0.0 ! ! D58 D(23,15,19,18) -178.931 -DE/DX = 0.0 ! ! D59 D(4,16,17,18) -106.1725 -DE/DX = 0.0 ! ! D60 D(4,16,17,21) 102.6749 -DE/DX = 0.0 ! ! D61 D(15,16,17,18) 0.0068 -DE/DX = 0.0 ! ! D62 D(15,16,17,21) -151.1458 -DE/DX = 0.0 ! ! D63 D(20,16,17,18) 151.158 -DE/DX = 0.0 ! ! D64 D(20,16,17,21) 0.0054 -DE/DX = 0.0 ! ! D65 D(15,16,20,11) -80.2753 -DE/DX = 0.0 ! ! D66 D(17,16,20,11) 132.0722 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 0.5679 -DE/DX = 0.0 ! ! D68 D(16,17,18,22) -179.2587 -DE/DX = 0.0 ! ! D69 D(21,17,18,19) 153.6489 -DE/DX = 0.0 ! ! D70 D(21,17,18,22) -26.1777 -DE/DX = 0.0 ! ! D71 D(17,18,19,15) -0.9304 -DE/DX = 0.0 ! ! D72 D(22,18,19,15) 178.9327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462993 -1.009119 1.971195 2 6 0 0.734703 -0.503018 2.698345 3 6 0 0.702516 0.997595 2.951175 4 6 0 -0.520226 1.663485 2.421270 5 6 0 -1.731802 0.973327 2.407808 6 6 0 -1.702305 -0.403715 2.175947 7 1 0 1.623853 1.479669 2.524347 8 1 0 1.672276 -0.779895 2.143640 9 1 0 0.780479 -1.043132 3.685471 10 1 0 -0.401254 -2.047758 1.607385 11 1 0 -0.504389 2.765624 2.418234 12 1 0 -2.688186 1.515664 2.416175 13 1 0 -2.635196 -0.958322 1.999905 14 1 0 0.732589 1.186195 4.061022 15 6 0 1.190295 1.859997 0.177139 16 6 0 -0.209825 1.369216 0.293817 17 6 0 -0.179855 -0.020994 0.059451 18 6 0 1.238682 -0.387448 -0.201560 19 8 0 2.037487 0.770342 -0.109204 20 1 0 -1.049095 2.037353 0.086528 21 1 0 -0.991923 -0.618647 -0.361352 22 8 0 1.824903 -1.424435 -0.467474 23 8 0 1.730663 2.950477 0.269681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489753 0.000000 3 C 2.519063 1.522103 0.000000 4 C 2.710841 2.518999 1.489734 0.000000 5 C 2.393868 2.889231 2.494342 1.394423 0.000000 6 C 1.394393 2.494348 2.889259 2.393912 1.396737 7 H 3.294689 2.179888 1.124028 2.154412 3.395642 8 H 2.154450 1.124012 2.179913 3.294579 3.838140 9 H 2.118046 1.126160 2.170216 3.258192 3.465557 10 H 1.102243 2.206085 3.506887 3.801301 3.396762 11 H 3.801348 3.506826 2.206030 1.102256 2.172321 12 H 3.394705 3.983826 3.471525 2.173000 1.099486 13 H 2.172986 3.471504 3.983824 3.394778 2.171123 14 H 3.258251 2.170330 1.126159 2.118051 2.975173 15 C 3.766142 3.485381 2.945665 2.828537 3.781629 16 C 2.921330 3.190478 2.834082 2.170023 2.634787 17 C 2.170559 2.834171 3.190325 2.920875 2.985297 18 C 2.828964 2.945641 3.485047 3.765544 4.181421 19 O 3.707687 3.346793 3.346597 3.707142 4.536969 20 H 3.629942 4.056724 3.515031 2.422911 2.643214 21 H 2.423429 3.515160 4.056624 3.629547 3.278727 22 O 3.369579 3.472745 4.337412 4.835258 5.163977 23 O 4.835874 4.337853 3.472930 3.369301 4.524309 6 7 8 9 10 6 C 0.000000 7 H 3.838209 0.000000 8 H 3.395638 2.291923 0.000000 9 H 2.975186 2.902415 1.800511 0.000000 10 H 2.172297 4.169486 2.488890 2.593107 0.000000 11 H 3.396824 2.488846 4.169410 4.214664 4.882290 12 H 2.171103 4.313546 4.935332 4.493349 4.310705 13 H 1.099484 4.935417 4.313562 3.809876 2.516235 14 H 3.465550 1.800513 2.902564 2.261245 4.214781 15 C 4.181718 2.417024 3.326929 4.572144 4.455241 16 C 2.985498 2.889609 3.403355 4.278252 3.665762 17 C 2.635126 3.403097 2.889665 3.887805 2.559861 18 C 3.781826 3.326417 2.417019 3.968486 2.952676 19 O 4.537221 2.758593 2.758971 4.389569 4.103147 20 H 3.278898 3.660413 4.424303 5.078299 4.406907 21 H 2.643620 4.424079 3.660456 4.438284 2.503432 22 O 4.524461 4.174355 2.693815 4.299205 3.106339 23 O 5.164274 2.694105 4.175021 5.340354 5.596148 11 12 13 14 15 11 H 0.000000 12 H 2.516222 0.000000 13 H 4.310813 2.509322 0.000000 14 H 2.592964 3.809958 4.493232 0.000000 15 C 2.952054 4.491599 5.089182 3.968381 0.000000 16 C 2.559272 3.266210 3.769694 3.887606 1.488225 17 C 3.665299 3.769243 3.266902 4.278134 2.330083 18 C 4.454602 5.088680 4.492134 4.571880 2.279641 19 O 4.102466 5.409716 5.410229 4.389360 1.409636 20 H 2.502786 2.895865 3.892402 4.437958 2.248229 21 H 4.406481 3.891947 2.896767 5.078266 3.346001 22 O 5.595489 6.109631 5.118369 5.340020 3.406721 23 O 3.105787 5.117847 6.110083 4.299199 1.220536 16 17 18 19 20 16 C 0.000000 17 C 1.410145 0.000000 18 C 2.330115 1.488174 0.000000 19 O 2.360399 2.360352 1.409644 0.000000 20 H 1.092589 2.234525 3.346128 3.342247 0.000000 21 H 2.234395 1.092574 2.248240 3.342183 2.694105 22 O 3.538950 2.503268 1.220536 2.233964 4.533294 23 O 2.503290 3.538914 3.406736 2.233984 2.931620 21 22 23 21 H 0.000000 22 O 2.931733 0.000000 23 O 4.533136 4.437581 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 1.371107 1.355271 0.134046 2 6 0 0.966641 0.761123 1.438944 3 6 0 0.966207 -0.760980 1.439118 4 6 0 1.370117 -1.355570 0.134270 5 6 0 2.306217 -0.698899 -0.663799 6 6 0 2.306748 0.697839 -0.663883 7 1 0 -0.044580 -1.145543 1.745485 8 1 0 -0.043900 1.146380 1.745188 9 1 0 1.694104 1.130494 2.215216 10 1 0 1.212003 2.441015 0.030195 11 1 0 1.210443 -2.441274 0.030739 12 1 0 2.913983 -1.255449 -1.391633 13 1 0 2.915140 1.253873 -1.391584 14 1 0 1.693472 -1.130751 2.215385 15 6 0 -1.425456 -1.139618 -0.238238 16 6 0 -0.292269 -0.705176 -1.099611 17 6 0 -0.292069 0.704969 -1.099761 18 6 0 -1.424960 1.140023 -0.238398 19 8 0 -2.077308 0.000376 0.274186 20 1 0 0.065954 -1.347391 -1.907687 21 1 0 0.066311 1.346714 -1.908121 22 8 0 -1.885662 2.219105 0.097820 23 8 0 -1.886610 -2.218476 0.098079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200510 0.8807687 0.6753786 ********************************************************************** 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 -- -1.55554 -1.45669 -1.44457 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66424 -0.65436 Alpha occ. eigenvalues -- -0.64682 -0.63204 -0.59050 -0.58332 -0.57027 Alpha occ. eigenvalues -- -0.55531 -0.54827 -0.54275 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48021 -0.46965 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18170 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080659 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151505 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080764 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148930 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149012 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 0.892514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897090 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861879 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861888 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859921 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 0.859913 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897083 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677322 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205113 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205311 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677289 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 6.264526 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829383 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829379 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263256 Mulliken charges: 1 1 C -0.080659 2 C -0.151505 3 C -0.151500 4 C -0.080764 5 C -0.148930 6 C -0.149012 7 H 0.107486 8 H 0.107501 9 H 0.102910 10 H 0.138121 11 H 0.138112 12 H 0.140079 13 H 0.140087 14 H 0.102917 15 C 0.322678 16 C -0.205113 17 C -0.205311 18 C 0.322711 19 O -0.264526 20 H 0.170617 21 H 0.170621 22 O -0.263265 23 O -0.263256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057462 2 C 0.058906 3 C 0.058903 4 C 0.057347 5 C -0.008851 6 C -0.008925 15 C 0.322678 16 C -0.034495 17 C -0.034690 18 C 0.322711 19 O -0.264526 22 O -0.263265 23 O -0.263256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2725 Y= -0.0014 Z= -1.7785 Tot= 5.5643 N-N= 4.705535787795D+02 E-N=-8.432587675617D+02 KE=-4.715030110722D+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,-0.4629931132,-1.0091193077,1.9 711950482|C,0.7347032302,-0.5030175982,2.6983451219|C,0.7025162579,0.9 975953281,2.9511751171|C,-0.520226243,1.6634854655,2.4212701454|C,-1.7 318018622,0.9733273991,2.4078082931|C,-1.7023054883,-0.4037150723,2.17 59474385|H,1.6238530908,1.4796691932,2.5243473678|H,1.6722763327,-0.77 98948352,2.1436397769|H,0.7804787914,-1.0431319695,3.6854708262|H,-0.4 012536068,-2.0477575199,1.6073852582|H,-0.5043888141,2.7656238023,2.41 82341955|H,-2.688186081,1.515664266,2.4161751905|H,-2.6351959444,-0.95 83219794,1.9999049611|H,0.7325894889,1.1861946703,4.0610222598|C,1.190 2951781,1.8599969617,0.1771393397|C,-0.2098245832,1.3692159365,0.29381 69067|C,-0.1798549176,-0.0209938731,0.0594508691|C,1.2386815473,-0.387 447726,-0.2015597862|O,2.0374866112,0.7703416728,-0.1092044338|H,-1.04 90948209,2.0373531167,0.0865281934|H,-0.9919226799,-0.6186469881,-0.36 13517628|O,1.8249026277,-1.4244349263,-0.4674740115|O,1.7306633484,2.9 504766437,0.2696808053||Version=EM64W-G09RevD.01|State=1-A|HF=-0.05041 97|RMSD=7.066e-009|RMSF=1.382e-005|Dipole=-1.958051,-0.2034909,0.95767 88|PG=C01 [X(C10H10O3)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 15:19:40 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\EXO_TS_optfreq_SE_AM1_(iii).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4629931132,-1.0091193077,1.9711950482 C,0,0.7347032302,-0.5030175982,2.6983451219 C,0,0.7025162579,0.9975953281,2.9511751171 C,0,-0.520226243,1.6634854655,2.4212701454 C,0,-1.7318018622,0.9733273991,2.4078082931 C,0,-1.7023054883,-0.4037150723,2.1759474385 H,0,1.6238530908,1.4796691932,2.5243473678 H,0,1.6722763327,-0.7798948352,2.1436397769 H,0,0.7804787914,-1.0431319695,3.6854708262 H,0,-0.4012536068,-2.0477575199,1.6073852582 H,0,-0.5043888141,2.7656238023,2.4182341955 H,0,-2.688186081,1.515664266,2.4161751905 H,0,-2.6351959444,-0.9583219794,1.9999049611 H,0,0.7325894889,1.1861946703,4.0610222598 C,0,1.1902951781,1.8599969617,0.1771393397 C,0,-0.2098245832,1.3692159365,0.2938169067 C,0,-0.1798549176,-0.0209938731,0.0594508691 C,0,1.2386815473,-0.387447726,-0.2015597862 O,0,2.0374866112,0.7703416728,-0.1092044338 H,0,-1.0490948209,2.0373531167,0.0865281934 H,0,-0.9919226799,-0.6186469881,-0.3613517628 O,0,1.8249026277,-1.4244349263,-0.4674740115 O,0,1.7306633484,2.9504766437,0.2696808053 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1022 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5221 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.124 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1262 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4897 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.124 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1262 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3944 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1023 calculate D2E/DX2 analytically ! ! R12 R(4,16) 2.17 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.4229 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3967 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0995 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(11,20) 2.5028 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.2205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6943 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.8611 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 120.4886 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 113.5158 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.2454 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 107.3127 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 110.0271 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.1533 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 106.2919 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5124 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 110.0242 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.1621 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 110.2426 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 107.3143 calculate D2E/DX2 analytically ! ! A15 A(7,3,14) 106.291 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 119.6931 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 115.8569 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 99.8289 calculate D2E/DX2 analytically ! ! A19 A(3,4,20) 126.2202 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 120.4872 calculate D2E/DX2 analytically ! ! A21 A(5,4,16) 92.7342 calculate D2E/DX2 analytically ! ! A22 A(5,4,20) 82.9586 calculate D2E/DX2 analytically ! ! A23 A(11,4,16) 97.5179 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 118.1133 calculate D2E/DX2 analytically ! ! A25 A(4,5,12) 120.7688 calculate D2E/DX2 analytically ! ! A26 A(6,5,12) 120.3939 calculate D2E/DX2 analytically ! ! A27 A(1,6,5) 118.1118 calculate D2E/DX2 analytically ! ! A28 A(1,6,13) 120.7703 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 120.396 calculate D2E/DX2 analytically ! ! A30 A(16,15,19) 109.0521 calculate D2E/DX2 analytically ! ! A31 A(16,15,23) 134.8466 calculate D2E/DX2 analytically ! ! A32 A(19,15,23) 116.1011 calculate D2E/DX2 analytically ! ! A33 A(4,16,15) 99.5969 calculate D2E/DX2 analytically ! ! A34 A(4,16,17) 107.4377 calculate D2E/DX2 analytically ! ! A35 A(15,16,17) 106.9831 calculate D2E/DX2 analytically ! ! A36 A(15,16,20) 120.4067 calculate D2E/DX2 analytically ! ! A37 A(17,16,20) 125.9916 calculate D2E/DX2 analytically ! ! A38 A(16,17,18) 106.988 calculate D2E/DX2 analytically ! ! A39 A(16,17,21) 125.9795 calculate D2E/DX2 analytically ! ! A40 A(18,17,21) 120.4131 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 109.0513 calculate D2E/DX2 analytically ! ! A42 A(17,18,22) 134.8496 calculate D2E/DX2 analytically ! ! A43 A(19,18,22) 116.0989 calculate D2E/DX2 analytically ! ! A44 A(15,19,18) 107.9167 calculate D2E/DX2 analytically ! ! A45 A(11,20,16) 80.4451 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.8879 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -156.8446 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) 87.8046 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 169.3696 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) 45.4129 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -69.9379 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 34.3746 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -155.3225 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) -168.9242 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,13) 1.3787 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0097 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -124.0767 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 119.6456 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 124.0656 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -0.0014 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) -116.2791 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) -119.6591 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) 116.2739 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,14) -0.0038 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 32.9013 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -169.3746 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,16) -65.9879 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,20) -71.1468 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,5) 156.8496 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,11) -45.4263 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,16) 57.9604 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,20) 52.8015 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -87.8012 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,11) 69.9229 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 173.3096 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,20) 168.1507 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) -34.3755 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,12) 155.3356 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 168.9433 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -1.3457 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,6) 68.5667 calculate D2E/DX2 analytically ! ! D37 D(16,4,5,12) -101.7222 calculate D2E/DX2 analytically ! ! D38 D(20,4,5,6) 93.5723 calculate D2E/DX2 analytically ! ! D39 D(20,4,5,12) -76.7166 calculate D2E/DX2 analytically ! ! D40 D(3,4,16,15) -49.9334 calculate D2E/DX2 analytically ! ! D41 D(3,4,16,17) 61.389 calculate D2E/DX2 analytically ! ! D42 D(5,4,16,15) -170.7025 calculate D2E/DX2 analytically ! ! D43 D(5,4,16,17) -59.3802 calculate D2E/DX2 analytically ! ! D44 D(11,4,16,15) 68.057 calculate D2E/DX2 analytically ! ! D45 D(11,4,16,17) 179.3793 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -0.0034 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,13) -170.344 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,1) 170.3234 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,13) -0.0172 calculate D2E/DX2 analytically ! ! D50 D(16,11,20,4) 46.4996 calculate D2E/DX2 analytically ! ! D51 D(19,15,16,4) 111.1003 calculate D2E/DX2 analytically ! ! D52 D(19,15,16,17) -0.5795 calculate D2E/DX2 analytically ! ! D53 D(19,15,16,20) -153.6654 calculate D2E/DX2 analytically ! ! D54 D(23,15,16,4) -69.0698 calculate D2E/DX2 analytically ! ! D55 D(23,15,16,17) 179.2504 calculate D2E/DX2 analytically ! ! D56 D(23,15,16,20) 26.1645 calculate D2E/DX2 analytically ! ! D57 D(16,15,19,18) 0.9347 calculate D2E/DX2 analytically ! ! D58 D(23,15,19,18) -178.931 calculate D2E/DX2 analytically ! ! D59 D(4,16,17,18) -106.1725 calculate D2E/DX2 analytically ! ! D60 D(4,16,17,21) 102.6749 calculate D2E/DX2 analytically ! ! D61 D(15,16,17,18) 0.0068 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,21) -151.1458 calculate D2E/DX2 analytically ! ! D63 D(20,16,17,18) 151.158 calculate D2E/DX2 analytically ! ! D64 D(20,16,17,21) 0.0054 calculate D2E/DX2 analytically ! ! D65 D(15,16,20,11) -80.2753 calculate D2E/DX2 analytically ! ! D66 D(17,16,20,11) 132.0722 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) 0.5679 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,22) -179.2587 calculate D2E/DX2 analytically ! ! D69 D(21,17,18,19) 153.6489 calculate D2E/DX2 analytically ! ! D70 D(21,17,18,22) -26.1777 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,15) -0.9304 calculate D2E/DX2 analytically ! ! D72 D(22,18,19,15) 178.9327 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 -0.462993 -1.009119 1.971195 2 6 0 0.734703 -0.503018 2.698345 3 6 0 0.702516 0.997595 2.951175 4 6 0 -0.520226 1.663485 2.421270 5 6 0 -1.731802 0.973327 2.407808 6 6 0 -1.702305 -0.403715 2.175947 7 1 0 1.623853 1.479669 2.524347 8 1 0 1.672276 -0.779895 2.143640 9 1 0 0.780479 -1.043132 3.685471 10 1 0 -0.401254 -2.047758 1.607385 11 1 0 -0.504389 2.765624 2.418234 12 1 0 -2.688186 1.515664 2.416175 13 1 0 -2.635196 -0.958322 1.999905 14 1 0 0.732589 1.186195 4.061022 15 6 0 1.190295 1.859997 0.177139 16 6 0 -0.209825 1.369216 0.293817 17 6 0 -0.179855 -0.020994 0.059451 18 6 0 1.238682 -0.387448 -0.201560 19 8 0 2.037487 0.770342 -0.109204 20 1 0 -1.049095 2.037353 0.086528 21 1 0 -0.991923 -0.618647 -0.361352 22 8 0 1.824903 -1.424435 -0.467474 23 8 0 1.730663 2.950477 0.269681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489753 0.000000 3 C 2.519063 1.522103 0.000000 4 C 2.710841 2.518999 1.489734 0.000000 5 C 2.393868 2.889231 2.494342 1.394423 0.000000 6 C 1.394393 2.494348 2.889259 2.393912 1.396737 7 H 3.294689 2.179888 1.124028 2.154412 3.395642 8 H 2.154450 1.124012 2.179913 3.294579 3.838140 9 H 2.118046 1.126160 2.170216 3.258192 3.465557 10 H 1.102243 2.206085 3.506887 3.801301 3.396762 11 H 3.801348 3.506826 2.206030 1.102256 2.172321 12 H 3.394705 3.983826 3.471525 2.173000 1.099486 13 H 2.172986 3.471504 3.983824 3.394778 2.171123 14 H 3.258251 2.170330 1.126159 2.118051 2.975173 15 C 3.766142 3.485381 2.945665 2.828537 3.781629 16 C 2.921330 3.190478 2.834082 2.170023 2.634787 17 C 2.170559 2.834171 3.190325 2.920875 2.985297 18 C 2.828964 2.945641 3.485047 3.765544 4.181421 19 O 3.707687 3.346793 3.346597 3.707142 4.536969 20 H 3.629942 4.056724 3.515031 2.422911 2.643214 21 H 2.423429 3.515160 4.056624 3.629547 3.278727 22 O 3.369579 3.472745 4.337412 4.835258 5.163977 23 O 4.835874 4.337853 3.472930 3.369301 4.524309 6 7 8 9 10 6 C 0.000000 7 H 3.838209 0.000000 8 H 3.395638 2.291923 0.000000 9 H 2.975186 2.902415 1.800511 0.000000 10 H 2.172297 4.169486 2.488890 2.593107 0.000000 11 H 3.396824 2.488846 4.169410 4.214664 4.882290 12 H 2.171103 4.313546 4.935332 4.493349 4.310705 13 H 1.099484 4.935417 4.313562 3.809876 2.516235 14 H 3.465550 1.800513 2.902564 2.261245 4.214781 15 C 4.181718 2.417024 3.326929 4.572144 4.455241 16 C 2.985498 2.889609 3.403355 4.278252 3.665762 17 C 2.635126 3.403097 2.889665 3.887805 2.559861 18 C 3.781826 3.326417 2.417019 3.968486 2.952676 19 O 4.537221 2.758593 2.758971 4.389569 4.103147 20 H 3.278898 3.660413 4.424303 5.078299 4.406907 21 H 2.643620 4.424079 3.660456 4.438284 2.503432 22 O 4.524461 4.174355 2.693815 4.299205 3.106339 23 O 5.164274 2.694105 4.175021 5.340354 5.596148 11 12 13 14 15 11 H 0.000000 12 H 2.516222 0.000000 13 H 4.310813 2.509322 0.000000 14 H 2.592964 3.809958 4.493232 0.000000 15 C 2.952054 4.491599 5.089182 3.968381 0.000000 16 C 2.559272 3.266210 3.769694 3.887606 1.488225 17 C 3.665299 3.769243 3.266902 4.278134 2.330083 18 C 4.454602 5.088680 4.492134 4.571880 2.279641 19 O 4.102466 5.409716 5.410229 4.389360 1.409636 20 H 2.502786 2.895865 3.892402 4.437958 2.248229 21 H 4.406481 3.891947 2.896767 5.078266 3.346001 22 O 5.595489 6.109631 5.118369 5.340020 3.406721 23 O 3.105787 5.117847 6.110083 4.299199 1.220536 16 17 18 19 20 16 C 0.000000 17 C 1.410145 0.000000 18 C 2.330115 1.488174 0.000000 19 O 2.360399 2.360352 1.409644 0.000000 20 H 1.092589 2.234525 3.346128 3.342247 0.000000 21 H 2.234395 1.092574 2.248240 3.342183 2.694105 22 O 3.538950 2.503268 1.220536 2.233964 4.533294 23 O 2.503290 3.538914 3.406736 2.233984 2.931620 21 22 23 21 H 0.000000 22 O 2.931733 0.000000 23 O 4.533136 4.437581 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 1.371107 1.355271 0.134046 2 6 0 0.966641 0.761123 1.438944 3 6 0 0.966207 -0.760980 1.439118 4 6 0 1.370117 -1.355570 0.134270 5 6 0 2.306217 -0.698899 -0.663799 6 6 0 2.306748 0.697839 -0.663883 7 1 0 -0.044580 -1.145543 1.745485 8 1 0 -0.043900 1.146380 1.745188 9 1 0 1.694104 1.130494 2.215216 10 1 0 1.212003 2.441015 0.030195 11 1 0 1.210443 -2.441274 0.030739 12 1 0 2.913983 -1.255449 -1.391633 13 1 0 2.915140 1.253873 -1.391584 14 1 0 1.693472 -1.130751 2.215385 15 6 0 -1.425456 -1.139618 -0.238238 16 6 0 -0.292269 -0.705176 -1.099611 17 6 0 -0.292069 0.704969 -1.099761 18 6 0 -1.424960 1.140023 -0.238398 19 8 0 -2.077308 0.000376 0.274186 20 1 0 0.065954 -1.347391 -1.907687 21 1 0 0.066311 1.346714 -1.908121 22 8 0 -1.885662 2.219105 0.097820 23 8 0 -1.886610 -2.218476 0.098079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200510 0.8807687 0.6753786 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 470.5535787795 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\EXO_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) = -0.504197496369E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.76D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55554 -1.45669 -1.44457 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66424 -0.65436 Alpha occ. eigenvalues -- -0.64682 -0.63204 -0.59050 -0.58332 -0.57027 Alpha occ. eigenvalues -- -0.55531 -0.54827 -0.54275 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48021 -0.46965 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18170 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080659 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151505 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080764 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148930 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149012 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 0.892514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897090 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861879 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861888 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859921 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 0.859913 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897083 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677322 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205113 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205311 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677289 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 6.264526 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829383 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829379 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263256 Mulliken charges: 1 1 C -0.080659 2 C -0.151505 3 C -0.151500 4 C -0.080764 5 C -0.148930 6 C -0.149012 7 H 0.107486 8 H 0.107501 9 H 0.102910 10 H 0.138121 11 H 0.138112 12 H 0.140079 13 H 0.140087 14 H 0.102917 15 C 0.322678 16 C -0.205113 17 C -0.205311 18 C 0.322711 19 O -0.264526 20 H 0.170617 21 H 0.170621 22 O -0.263265 23 O -0.263256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057462 2 C 0.058906 3 C 0.058903 4 C 0.057347 5 C -0.008851 6 C -0.008925 15 C 0.322678 16 C -0.034495 17 C -0.034690 18 C 0.322711 19 O -0.264526 22 O -0.263265 23 O -0.263256 APT charges: 1 1 C -0.119077 2 C -0.063225 3 C -0.063148 4 C -0.119627 5 C -0.156935 6 C -0.157295 7 H 0.057096 8 H 0.057111 9 H 0.058163 10 H 0.098333 11 H 0.098379 12 H 0.140656 13 H 0.140668 14 H 0.058159 15 C 1.154957 16 C -0.135825 17 C -0.136454 18 C 1.155167 19 O -0.819622 20 H 0.094424 21 H 0.094448 22 O -0.718198 23 O -0.718174 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020743 2 C 0.052049 3 C 0.052106 4 C -0.021248 5 C -0.016280 6 C -0.016627 15 C 1.154957 16 C -0.041402 17 C -0.042006 18 C 1.155167 19 O -0.819622 22 O -0.718198 23 O -0.718174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2725 Y= -0.0014 Z= -1.7785 Tot= 5.5643 N-N= 4.705535787795D+02 E-N=-8.432587675869D+02 KE=-4.715030110709D+01 Exact polarizability: 112.819 0.003 122.734 -7.064 0.002 70.268 Approx polarizability: 87.619 0.004 117.861 -8.103 0.001 51.679 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.3214 -0.8455 -0.4164 -0.0047 0.8813 1.6984 Low frequencies --- 2.5506 60.8599 123.8447 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3389786 16.5308073 8.9868619 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.3214 60.8599 123.8446 Red. masses -- 7.0436 4.4905 7.1628 Frc consts -- 2.7384 0.0098 0.0647 IR Inten -- 96.8784 0.5530 0.0416 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 2 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 3 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 4 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 5 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 6 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 7 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 8 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 9 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 10 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 11 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 12 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 13 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 14 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 15 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 21 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.1411 167.4961 218.9050 Red. masses -- 8.3594 14.3982 4.4174 Frc consts -- 0.0954 0.2380 0.1247 IR Inten -- 4.1554 0.3655 0.2158 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 2 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 3 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 4 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 5 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.06 6 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.06 7 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 8 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 9 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.19 0.11 10 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 11 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 12 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 13 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 14 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.19 -0.11 15 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.09 0.00 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.09 0.00 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 19 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 20 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 21 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.7016 257.6145 359.3802 Red. masses -- 3.8319 1.9136 3.0032 Frc consts -- 0.1244 0.0748 0.2285 IR Inten -- 3.3411 0.1328 2.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 2 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 3 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 4 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 5 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 6 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 7 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 0.20 0.00 0.24 8 1 -0.15 0.01 -0.27 0.27 0.11 0.28 0.20 0.00 0.24 9 1 -0.23 -0.01 -0.05 0.40 -0.20 -0.14 0.33 0.01 -0.12 10 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 11 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 12 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 13 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 14 1 -0.23 0.01 -0.05 -0.40 -0.20 0.14 0.33 -0.01 -0.12 15 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.06 16 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 18 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.06 19 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 20 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 21 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 22 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6340 446.5894 500.8323 Red. masses -- 11.0256 7.0497 2.1244 Frc consts -- 0.9913 0.8284 0.3140 IR Inten -- 19.5750 0.0297 0.0474 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.05 0.10 0.01 0.05 0.08 0.03 0.07 2 6 -0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 3 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 4 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 5 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 -0.02 0.13 6 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 7 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 8 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 9 1 -0.10 0.01 0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 10 1 0.12 0.03 0.10 0.02 -0.01 0.05 0.10 0.03 0.08 11 1 0.12 -0.03 0.10 -0.01 -0.01 -0.05 -0.10 0.03 -0.08 12 1 -0.15 0.00 -0.14 0.14 -0.04 0.18 0.42 -0.06 0.40 13 1 -0.15 0.00 -0.14 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 14 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 15 6 0.13 -0.01 -0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 16 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 17 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 18 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 19 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 20 1 0.20 0.02 -0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 21 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 22 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 23 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9457 581.9178 601.5463 Red. masses -- 6.2296 5.5740 5.5638 Frc consts -- 1.1304 1.1121 1.1862 IR Inten -- 17.4604 0.4707 1.3367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 2 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 3 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 4 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 5 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 6 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 7 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 8 1 -0.03 0.02 0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 9 1 -0.05 0.05 0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 10 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 11 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 12 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 13 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 14 1 0.05 0.05 -0.08 -0.01 0.14 -0.19 0.22 0.13 -0.24 15 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 16 6 -0.19 -0.14 0.01 0.05 0.01 0.02 0.04 0.01 0.04 17 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 18 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 19 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 20 1 -0.35 -0.34 0.10 0.04 0.03 0.00 0.03 0.00 0.04 21 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 22 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 23 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.2638 698.0952 734.5668 Red. masses -- 6.7844 12.1778 6.0696 Frc consts -- 1.8173 3.4966 1.9296 IR Inten -- 9.2613 0.8775 4.8302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 2 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 3 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 4 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 5 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 6 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 7 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 8 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 9 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 10 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 11 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 12 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 13 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 14 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 15 6 0.27 0.03 0.32 0.05 -0.39 0.05 0.09 -0.06 0.30 16 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 17 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 18 6 0.27 -0.03 0.33 0.05 0.39 0.05 -0.09 -0.06 -0.30 19 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 20 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.41 0.22 -0.16 21 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 22 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 0.09 -0.11 0.02 23 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 19 20 21 A A A Frequencies -- 771.5603 802.4817 819.7581 Red. masses -- 5.8294 1.1458 1.2144 Frc consts -- 2.0446 0.4347 0.4808 IR Inten -- 7.5709 72.1421 0.3959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 2 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 3 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 4 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 5 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 6 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 7 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 8 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 9 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 10 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 11 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 12 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.05 13 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.05 14 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 15 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 16 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 17 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 18 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 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 0.23 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 21 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.6752 892.0761 971.1698 Red. masses -- 1.5099 1.1530 1.4862 Frc consts -- 0.6853 0.5406 0.8259 IR Inten -- 1.2912 13.5732 1.0368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 2 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 3 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 4 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 5 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 6 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 7 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 8 1 0.03 -0.03 0.11 0.03 0.08 0.07 -0.02 0.02 -0.05 9 1 0.14 -0.03 -0.19 0.06 -0.08 -0.02 -0.11 0.00 0.19 10 1 0.51 0.18 0.28 0.24 0.06 0.09 0.17 -0.01 0.15 11 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 12 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 13 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 14 1 -0.14 -0.03 0.19 0.06 0.08 -0.02 0.11 0.00 -0.18 15 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 16 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 18 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.40 -0.16 0.32 21 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.8098 984.8851 996.9155 Red. masses -- 1.3220 1.4589 2.0526 Frc consts -- 0.7432 0.8338 1.2019 IR Inten -- 0.0557 2.7218 0.1035 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 2 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 3 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 4 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 5 6 -0.02 -0.01 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 6 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 7 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 8 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 9 1 0.03 -0.15 0.06 0.03 0.00 -0.04 -0.08 -0.14 0.13 10 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 11 1 -0.37 0.06 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 12 1 0.20 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 13 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.01 -0.11 0.11 14 1 0.03 0.15 0.07 -0.03 -0.01 0.04 0.08 -0.14 -0.13 15 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 17 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 18 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 19 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 21 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 22 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1169 1063.8829 1068.9922 Red. masses -- 1.6379 2.0726 2.1185 Frc consts -- 1.0825 1.3821 1.4264 IR Inten -- 0.0584 1.9112 19.0569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 2 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 3 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 4 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 5 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 6 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 7 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.13 8 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.07 -0.13 9 1 -0.21 0.05 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 10 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 11 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 12 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 13 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 14 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 15 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 16 6 0.00 0.00 0.04 0.01 -0.01 -0.03 0.08 -0.03 -0.08 17 6 0.00 0.00 -0.04 0.01 0.01 -0.04 -0.08 -0.03 0.08 18 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 19 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 20 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 21 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9756 1099.5612 1101.8833 Red. masses -- 1.1737 5.1315 1.6991 Frc consts -- 0.8307 3.6554 1.2155 IR Inten -- 3.2092 2.8613 9.3830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 2 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 3 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 4 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 5 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 6 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 7 1 -0.02 0.03 0.03 0.01 0.00 0.00 -0.07 0.26 0.12 8 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 9 1 0.00 0.11 -0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 10 1 0.13 0.01 -0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 11 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 12 1 -0.01 0.00 -0.01 0.02 -0.03 0.02 0.15 0.36 -0.20 13 1 -0.01 -0.01 -0.01 0.01 0.03 0.02 -0.15 0.36 0.20 14 1 0.01 -0.11 -0.05 0.00 0.10 0.04 -0.12 0.17 0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 16 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 17 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 0.03 0.02 0.01 18 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 19 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 20 1 0.32 0.56 -0.22 0.36 0.22 -0.33 0.12 -0.09 0.14 21 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 22 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6075 1167.5005 1182.3484 Red. masses -- 1.1602 1.1564 1.2243 Frc consts -- 0.9208 0.9287 1.0084 IR Inten -- 1.3446 3.2212 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 2 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 3 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 4 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 5 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 6 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 7 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 8 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 9 1 0.09 0.39 -0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 10 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 11 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 12 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 13 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 14 1 0.09 -0.38 -0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 15 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 0.08 0.03 0.02 21 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6793 1203.1084 1208.2464 Red. masses -- 1.4786 1.5024 2.0253 Frc consts -- 1.2517 1.2813 1.7420 IR Inten -- 92.2034 0.8625 162.5587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 2 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 3 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 4 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 5 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 6 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 7 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 8 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 9 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 10 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.42 11 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 12 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.26 -0.09 13 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.25 0.09 14 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 15 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 16 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 17 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 18 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 19 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 20 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 21 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7252 1303.9748 1335.8775 Red. masses -- 1.1072 2.6342 1.3208 Frc consts -- 1.0074 2.6390 1.3887 IR Inten -- 3.1999 0.0539 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 2 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 3 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 4 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 5 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 6 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 7 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 8 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 9 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 10 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 11 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 12 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 13 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 14 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 15 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 17 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 21 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5209 1401.4320 1409.3725 Red. masses -- 8.1466 1.1165 3.5004 Frc consts -- 9.2941 1.2920 4.0965 IR Inten -- 220.4875 5.3692 1.5364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 -0.02 0.02 0.01 -0.09 0.04 2 6 0.00 0.02 0.01 -0.01 0.06 0.03 0.03 0.29 -0.12 3 6 0.00 -0.02 0.01 0.01 0.06 -0.03 0.03 -0.29 -0.12 4 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 0.01 0.09 0.04 5 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.01 6 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.01 7 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 -0.05 0.27 0.27 8 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 -0.05 -0.27 0.27 9 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 -0.08 -0.19 0.19 10 1 -0.01 0.01 0.02 0.00 -0.02 0.01 -0.14 -0.07 0.35 11 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 -0.14 0.07 0.35 12 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 0.04 0.11 0.01 13 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 0.04 -0.11 0.01 14 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 -0.07 0.19 0.19 15 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 -0.01 0.01 -0.02 21 1 -0.23 0.25 0.20 0.00 -0.01 0.00 -0.01 -0.01 -0.02 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.0856 1442.4033 1470.6695 Red. masses -- 1.1214 2.2887 6.0526 Frc consts -- 1.3231 2.8055 7.7130 IR Inten -- 3.2171 2.8857 95.6251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 0.02 -0.06 -0.18 2 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 3 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 4 6 0.00 0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 5 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 6 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 7 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 8 1 0.23 0.24 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 9 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 10 1 0.00 -0.01 -0.01 0.05 -0.07 -0.03 0.13 -0.01 0.11 11 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 12 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 13 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 14 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 21 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 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 -- 1544.1619 1665.6355 1691.6800 Red. masses -- 4.5795 9.5863 8.3911 Frc consts -- 6.4337 15.6697 14.1483 IR Inten -- 1.9074 14.3390 17.1294 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 2 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 3 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 4 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 5 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 6 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 7 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 8 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 9 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 10 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 11 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 12 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 13 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 14 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 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 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 21 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6346 2176.0101 2980.7738 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1404 35.9075 5.6900 IR Inten -- 632.3667 202.4361 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 8 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 9 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 15 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 18 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 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 0.04 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4479 3071.9302 3073.1719 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8140 5.8261 5.8519 IR Inten -- 17.1061 11.7116 4.7134 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 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 3 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 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 0.38 0.16 -0.14 0.51 0.18 -0.14 -0.48 -0.17 0.13 8 1 0.38 -0.16 -0.14 0.49 -0.18 -0.13 0.50 -0.18 -0.14 9 1 0.34 0.19 0.39 -0.29 -0.13 -0.29 -0.31 -0.14 -0.31 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 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.34 -0.19 0.39 -0.31 0.14 -0.30 0.30 -0.14 0.30 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 -- 3165.2039 3166.3743 3186.6725 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6343 4.7316 32.5213 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 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 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.03 0.04 7 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.01 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 -0.10 0.66 -0.07 -0.11 0.70 -0.07 -0.02 0.11 -0.01 11 1 0.11 0.71 0.07 -0.10 -0.65 -0.06 0.02 0.11 0.01 12 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 -0.39 0.35 0.46 13 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 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 -- 3196.8740 3224.4724 3230.5661 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5412 6.6196 6.6846 IR Inten -- 59.2377 46.3285 82.7955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 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 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 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 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 11 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 12 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 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 -0.24 0.42 0.52 0.23 -0.41 -0.51 21 1 0.01 0.02 -0.02 0.23 0.41 -0.51 0.24 0.42 -0.52 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 -- 1479.234242049.052302672.19203 X 1.00000 0.00001 -0.00254 Y -0.00001 1.00000 0.00001 Z 0.00254 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22005 0.88077 0.67538 1 imaginary frequencies ignored. Zero-point vibrational energy 486504.7 (Joules/Mol) 116.27742 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.18 200.19 240.99 314.96 (Kelvin) 337.68 370.65 517.07 562.03 642.54 720.59 798.44 837.25 865.49 970.11 1004.40 1056.88 1110.10 1154.59 1179.45 1262.78 1283.50 1397.29 1405.41 1417.03 1434.34 1523.83 1530.69 1538.04 1576.86 1582.02 1585.36 1669.85 1679.77 1701.13 1724.63 1731.00 1738.39 1788.00 1876.13 1922.03 2002.09 2016.35 2027.77 2035.99 2075.29 2115.96 2221.70 2396.47 2433.95 3019.46 3130.79 4288.66 4321.29 4419.82 4421.60 4554.02 4555.70 4584.91 4599.58 4639.29 4648.06 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.399 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.843 Vibration 7 0.667 1.750 1.678 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165406D-68 -68.781449 -158.375140 Total V=0 0.282091D+17 16.450390 37.878422 Vib (Bot) 0.173844D-82 -82.759840 -190.561574 Vib (Bot) 1 0.339274D+01 0.530551 1.221639 Vib (Bot) 2 0.164862D+01 0.217121 0.499939 Vib (Bot) 3 0.146170D+01 0.164859 0.379601 Vib (Bot) 4 0.120414D+01 0.080679 0.185770 Vib (Bot) 5 0.904019D+00 -0.043822 -0.100905 Vib (Bot) 6 0.837445D+00 -0.077044 -0.177399 Vib (Bot) 7 0.754844D+00 -0.122143 -0.281244 Vib (Bot) 8 0.510229D+00 -0.292235 -0.672895 Vib (Bot) 9 0.459381D+00 -0.337827 -0.777876 Vib (Bot) 10 0.385054D+00 -0.414478 -0.954372 Vib (Bot) 11 0.327918D+00 -0.484235 -1.114993 Vib (Bot) 12 0.281445D+00 -0.550607 -1.267819 Vib (Bot) 13 0.261359D+00 -0.582763 -1.341861 Vib (Bot) 14 0.247832D+00 -0.605843 -1.395006 Vib (V=0) 0.296482D+03 2.471999 5.691988 Vib (V=0) 1 0.392939D+01 0.594325 1.368484 Vib (V=0) 2 0.222277D+01 0.346895 0.798756 Vib (V=0) 3 0.204485D+01 0.310662 0.715326 Vib (V=0) 4 0.180383D+01 0.256195 0.589911 Vib (V=0) 5 0.153308D+01 0.185564 0.427278 Vib (V=0) 6 0.147535D+01 0.168896 0.388898 Vib (V=0) 7 0.140542D+01 0.147807 0.340338 Vib (V=0) 8 0.121438D+01 0.084353 0.194231 Vib (V=0) 9 0.117899D+01 0.071511 0.164660 Vib (V=0) 10 0.113108D+01 0.053495 0.123176 Vib (V=0) 11 0.109794D+01 0.040578 0.093434 Vib (V=0) 12 0.107377D+01 0.030911 0.071175 Vib (V=0) 13 0.106419D+01 0.027018 0.062212 Vib (V=0) 14 0.105805D+01 0.024506 0.056428 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101877D+07 6.008075 13.834104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008564 0.000005196 -0.000045560 2 6 -0.000004677 0.000012658 0.000002847 3 6 0.000016655 -0.000013807 -0.000026039 4 6 -0.000025405 0.000033923 -0.000020827 5 6 0.000001884 0.000009637 -0.000001025 6 6 0.000004297 -0.000002535 -0.000000111 7 1 -0.000003176 -0.000003421 0.000001710 8 1 -0.000000458 0.000002149 -0.000003922 9 1 0.000008168 -0.000005551 0.000000501 10 1 -0.000008088 -0.000010870 0.000025220 11 1 -0.000013038 0.000000128 0.000029797 12 1 0.000001517 0.000002325 0.000013953 13 1 0.000000953 -0.000002426 -0.000000947 14 1 0.000006756 -0.000007363 -0.000000994 15 6 -0.000005014 -0.000011879 0.000008773 16 6 0.000034734 -0.000016989 0.000016203 17 6 -0.000010470 0.000012931 0.000026937 18 6 -0.000004839 0.000008322 -0.000001114 19 8 -0.000015425 0.000009140 0.000002511 20 1 0.000003587 -0.000014631 -0.000032909 21 1 0.000003207 0.000000659 -0.000008177 22 8 0.000000492 0.000001074 0.000008574 23 8 -0.000000225 -0.000008668 0.000004599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045560 RMS 0.000013821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050741 RMS 0.000011456 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 --- -0.13511 0.00226 0.00547 0.00775 0.00893 Eigenvalues --- 0.01073 0.01183 0.01296 0.01693 0.01788 Eigenvalues --- 0.02054 0.02326 0.02567 0.03183 0.03363 Eigenvalues --- 0.03568 0.03780 0.04196 0.04460 0.04815 Eigenvalues --- 0.05047 0.06051 0.07251 0.07479 0.08116 Eigenvalues --- 0.08676 0.08710 0.10055 0.10541 0.11078 Eigenvalues --- 0.11186 0.12497 0.13622 0.15829 0.16744 Eigenvalues --- 0.17682 0.19082 0.19585 0.24208 0.29567 Eigenvalues --- 0.31435 0.31568 0.31841 0.32277 0.32925 Eigenvalues --- 0.33681 0.34387 0.35440 0.35962 0.36601 Eigenvalues --- 0.37094 0.38891 0.40487 0.41942 0.42365 Eigenvalues --- 0.45898 0.48496 0.57322 0.59533 0.67327 Eigenvalues --- 0.74666 1.17546 1.18684 Eigenvectors required to have negative eigenvalues: R12 R21 R2 R14 R13 1 -0.52027 0.22812 0.20670 -0.19052 -0.17923 D63 D7 D1 R10 D62 1 -0.17808 0.17426 -0.17224 0.16392 0.14828 Angle between quadratic step and forces= 66.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032940 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81522 0.00000 0.00000 0.00002 0.00002 2.81524 R2 2.63502 0.00000 0.00000 -0.00003 -0.00003 2.63499 R3 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R4 2.87636 -0.00001 0.00000 -0.00004 -0.00004 2.87632 R5 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R6 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R7 2.81519 0.00002 0.00000 0.00005 0.00005 2.81524 R8 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12409 R9 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R10 2.63508 -0.00001 0.00000 -0.00009 -0.00009 2.63499 R11 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R12 4.10075 -0.00005 0.00000 0.00070 0.00070 4.10145 R13 4.57864 0.00000 0.00000 0.00105 0.00105 4.57969 R14 2.63945 0.00001 0.00000 0.00004 0.00004 2.63950 R15 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R16 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R17 4.72958 0.00002 0.00000 0.00216 0.00216 4.73174 R18 2.81234 -0.00002 0.00000 -0.00007 -0.00007 2.81227 R19 2.66383 -0.00002 0.00000 -0.00001 -0.00001 2.66382 R20 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R21 2.66479 -0.00002 0.00000 -0.00006 -0.00006 2.66472 R22 2.06469 0.00001 0.00000 -0.00002 -0.00002 2.06467 R23 2.81224 -0.00001 0.00000 0.00003 0.00003 2.81227 R24 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R25 2.66384 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A2 2.02216 0.00000 0.00000 -0.00007 -0.00007 2.02209 A3 2.10292 0.00000 0.00000 -0.00011 -0.00011 2.10281 A4 1.98122 0.00000 0.00000 0.00003 0.00003 1.98125 A5 1.92414 0.00000 0.00000 0.00001 0.00001 1.92416 A6 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A7 1.92034 0.00000 0.00000 -0.00003 -0.00003 1.92031 A8 1.90508 0.00000 0.00000 0.00005 0.00005 1.90514 A9 1.85514 0.00000 0.00000 -0.00011 -0.00011 1.85503 A10 1.98116 0.00000 0.00000 0.00009 0.00009 1.98125 A11 1.92028 0.00000 0.00000 0.00002 0.00002 1.92031 A12 1.90524 -0.00001 0.00000 -0.00010 -0.00010 1.90514 A13 1.92410 0.00000 0.00000 0.00006 0.00006 1.92416 A14 1.87299 0.00001 0.00000 0.00001 0.00001 1.87300 A15 1.85513 0.00000 0.00000 -0.00010 -0.00010 1.85503 A16 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A17 2.02208 0.00001 0.00000 0.00001 0.00001 2.02209 A18 1.74234 -0.00005 0.00000 -0.00051 -0.00051 1.74184 A19 2.20296 -0.00004 0.00000 -0.00063 -0.00063 2.20233 A20 2.10290 -0.00001 0.00000 -0.00009 -0.00009 2.10281 A21 1.61852 0.00002 0.00000 0.00001 0.00001 1.61852 A22 1.44790 0.00002 0.00000 0.00010 0.00010 1.44800 A23 1.70201 0.00002 0.00000 0.00063 0.00063 1.70263 A24 2.06147 0.00000 0.00000 0.00005 0.00005 2.06152 A25 2.10781 0.00000 0.00000 -0.00002 -0.00002 2.10780 A26 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A27 2.06144 0.00000 0.00000 0.00008 0.00008 2.06152 A28 2.10784 -0.00001 0.00000 -0.00004 -0.00004 2.10780 A29 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A30 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90330 A31 2.35352 0.00000 0.00000 0.00005 0.00005 2.35357 A32 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02631 A33 1.73829 -0.00002 0.00000 -0.00014 -0.00014 1.73816 A34 1.87514 -0.00002 0.00000 0.00002 0.00002 1.87516 A35 1.86721 0.00001 0.00000 0.00006 0.00006 1.86726 A36 2.10149 0.00000 0.00000 0.00006 0.00006 2.10155 A37 2.19897 -0.00001 0.00000 -0.00019 -0.00019 2.19878 A38 1.86729 -0.00001 0.00000 -0.00003 -0.00003 1.86726 A39 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A40 2.10161 0.00000 0.00000 -0.00005 -0.00005 2.10155 A41 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A42 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A43 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A44 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A45 1.40403 -0.00002 0.00000 -0.00011 -0.00011 1.40392 D1 -0.57400 0.00001 0.00000 0.00015 0.00015 -0.57385 D2 -2.73745 0.00000 0.00000 0.00016 0.00016 -2.73730 D3 1.53248 0.00000 0.00000 0.00027 0.00027 1.53274 D4 2.95606 0.00001 0.00000 0.00063 0.00063 2.95669 D5 0.79260 0.00001 0.00000 0.00064 0.00064 0.79324 D6 -1.22065 0.00001 0.00000 0.00074 0.00074 -1.21990 D7 0.59995 0.00000 0.00000 -0.00027 -0.00027 0.59968 D8 -2.71089 0.00000 0.00000 -0.00015 -0.00015 -2.71104 D9 -2.94828 -0.00001 0.00000 -0.00076 -0.00076 -2.94904 D10 0.02406 -0.00001 0.00000 -0.00064 -0.00064 0.02342 D11 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D12 -2.16555 0.00000 0.00000 0.00001 0.00001 -2.16554 D13 2.08821 0.00000 0.00000 0.00017 0.00017 2.08838 D14 2.16535 0.00000 0.00000 0.00019 0.00019 2.16554 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 -2.02945 0.00000 0.00000 0.00019 0.00019 -2.02927 D17 -2.08845 0.00000 0.00000 0.00007 0.00007 -2.08838 D18 2.02936 0.00000 0.00000 -0.00010 -0.00010 2.02927 D19 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D20 0.57424 0.00000 0.00000 -0.00039 -0.00039 0.57385 D21 -2.95614 0.00000 0.00000 -0.00054 -0.00054 -2.95669 D22 -1.15171 0.00000 0.00000 -0.00010 -0.00010 -1.15180 D23 -1.24175 0.00000 0.00000 -0.00007 -0.00007 -1.24182 D24 2.73754 0.00000 0.00000 -0.00025 -0.00025 2.73730 D25 -0.79284 0.00000 0.00000 -0.00040 -0.00040 -0.79324 D26 1.01160 0.00000 0.00000 0.00005 0.00005 1.01165 D27 0.92156 0.00000 0.00000 0.00007 0.00007 0.92163 D28 -1.53242 0.00000 0.00000 -0.00032 -0.00032 -1.53274 D29 1.22038 0.00000 0.00000 -0.00048 -0.00048 1.21991 D30 3.02482 0.00000 0.00000 -0.00003 -0.00003 3.02479 D31 2.93478 0.00000 0.00000 -0.00001 -0.00001 2.93477 D32 -0.59997 0.00001 0.00000 0.00029 0.00029 -0.59968 D33 2.71112 0.00001 0.00000 -0.00007 -0.00007 2.71104 D34 2.94862 0.00000 0.00000 0.00043 0.00043 2.94904 D35 -0.02349 0.00000 0.00000 0.00007 0.00007 -0.02342 D36 1.19671 -0.00003 0.00000 -0.00030 -0.00030 1.19642 D37 -1.77539 -0.00003 0.00000 -0.00066 -0.00066 -1.77605 D38 1.63315 -0.00003 0.00000 -0.00039 -0.00039 1.63276 D39 -1.33896 -0.00003 0.00000 -0.00075 -0.00075 -1.33971 D40 -0.87150 0.00001 0.00000 0.00017 0.00017 -0.87134 D41 1.07144 0.00000 0.00000 0.00018 0.00018 1.07162 D42 -2.97932 0.00001 0.00000 0.00021 0.00021 -2.97911 D43 -1.03638 0.00000 0.00000 0.00023 0.00023 -1.03615 D44 1.18782 0.00001 0.00000 0.00022 0.00022 1.18804 D45 3.13076 0.00001 0.00000 0.00023 0.00023 3.13099 D46 -0.00006 -0.00001 0.00000 0.00006 0.00006 0.00000 D47 -2.97306 -0.00001 0.00000 -0.00006 -0.00006 -2.97312 D48 2.97270 -0.00001 0.00000 0.00042 0.00042 2.97312 D49 -0.00030 -0.00001 0.00000 0.00030 0.00030 0.00000 D50 0.81157 -0.00002 0.00000 -0.00032 -0.00032 0.81125 D51 1.93907 -0.00002 0.00000 0.00018 0.00018 1.93924 D52 -0.01011 0.00001 0.00000 0.00019 0.00019 -0.00992 D53 -2.68197 0.00000 0.00000 0.00038 0.00038 -2.68159 D54 -1.20550 -0.00001 0.00000 0.00022 0.00022 -1.20527 D55 3.12851 0.00001 0.00000 0.00024 0.00024 3.12875 D56 0.45666 0.00000 0.00000 0.00043 0.00043 0.45709 D57 0.01631 0.00000 0.00000 -0.00018 -0.00018 0.01613 D58 -3.12293 -0.00001 0.00000 -0.00022 -0.00022 -3.12316 D59 -1.85306 0.00002 0.00000 0.00000 0.00000 -1.85306 D60 1.79202 0.00002 0.00000 0.00014 0.00014 1.79216 D61 0.00012 -0.00001 0.00000 -0.00012 -0.00012 0.00000 D62 -2.63799 -0.00001 0.00000 0.00002 0.00002 -2.63797 D63 2.63820 0.00000 0.00000 -0.00023 -0.00023 2.63797 D64 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D65 -1.40107 0.00001 0.00000 -0.00022 -0.00022 -1.40129 D66 2.30509 -0.00001 0.00000 -0.00008 -0.00008 2.30502 D67 0.00991 0.00000 0.00000 0.00001 0.00001 0.00992 D68 -3.12865 0.00000 0.00000 -0.00009 -0.00009 -3.12875 D69 2.68168 0.00000 0.00000 -0.00009 -0.00009 2.68159 D70 -0.45689 0.00000 0.00000 -0.00020 -0.00020 -0.45709 D71 -0.01624 0.00000 0.00000 0.00011 0.00011 -0.01613 D72 3.12296 0.00001 0.00000 0.00019 0.00019 3.12316 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001408 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.017677D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1022 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5221 -DE/DX = 0.0 ! ! R5 R(2,8) 1.124 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1262 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4897 -DE/DX = 0.0 ! ! R8 R(3,7) 1.124 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1262 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1023 -DE/DX = 0.0 ! ! R12 R(4,16) 2.17 -DE/DX = -0.0001 ! ! R13 R(4,20) 2.4229 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0995 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0995 -DE/DX = 0.0 ! ! R17 R(11,20) 2.5028 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R20 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6943 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.8611 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.4886 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.5158 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.2454 -DE/DX = 0.0 ! ! A6 A(1,2,9) 107.3127 -DE/DX = 0.0 ! ! A7 A(3,2,8) 110.0271 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.1533 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.2919 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5124 -DE/DX = 0.0 ! ! A11 A(2,3,7) 110.0242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.1621 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.2426 -DE/DX = 0.0 ! ! A14 A(4,3,14) 107.3143 -DE/DX = 0.0 ! ! A15 A(7,3,14) 106.291 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.6931 -DE/DX = 0.0 ! ! A17 A(3,4,11) 115.8569 -DE/DX = 0.0 ! ! A18 A(3,4,16) 99.8289 -DE/DX = 0.0 ! ! A19 A(3,4,20) 126.2202 -DE/DX = 0.0 ! ! A20 A(5,4,11) 120.4872 -DE/DX = 0.0 ! ! A21 A(5,4,16) 92.7342 -DE/DX = 0.0 ! ! A22 A(5,4,20) 82.9586 -DE/DX = 0.0 ! ! A23 A(11,4,16) 97.5179 -DE/DX = 0.0 ! ! A24 A(4,5,6) 118.1133 -DE/DX = 0.0 ! ! A25 A(4,5,12) 120.7688 -DE/DX = 0.0 ! ! A26 A(6,5,12) 120.3939 -DE/DX = 0.0 ! ! A27 A(1,6,5) 118.1118 -DE/DX = 0.0 ! ! A28 A(1,6,13) 120.7703 -DE/DX = 0.0 ! ! A29 A(5,6,13) 120.396 -DE/DX = 0.0 ! ! A30 A(16,15,19) 109.0521 -DE/DX = 0.0 ! ! A31 A(16,15,23) 134.8466 -DE/DX = 0.0 ! ! A32 A(19,15,23) 116.1011 -DE/DX = 0.0 ! ! A33 A(4,16,15) 99.5969 -DE/DX = 0.0 ! ! A34 A(4,16,17) 107.4377 -DE/DX = 0.0 ! ! A35 A(15,16,17) 106.9831 -DE/DX = 0.0 ! ! A36 A(15,16,20) 120.4067 -DE/DX = 0.0 ! ! A37 A(17,16,20) 125.9916 -DE/DX = 0.0 ! ! A38 A(16,17,18) 106.988 -DE/DX = 0.0 ! ! A39 A(16,17,21) 125.9795 -DE/DX = 0.0 ! ! A40 A(18,17,21) 120.4131 -DE/DX = 0.0 ! ! A41 A(17,18,19) 109.0513 -DE/DX = 0.0 ! ! A42 A(17,18,22) 134.8496 -DE/DX = 0.0 ! ! A43 A(19,18,22) 116.0989 -DE/DX = 0.0 ! ! A44 A(15,19,18) 107.9167 -DE/DX = 0.0 ! ! A45 A(11,20,16) 80.4451 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.8879 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -156.8446 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 87.8046 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 169.3696 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 45.4129 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -69.9379 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 34.3746 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -155.3225 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -168.9242 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) 1.3787 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0097 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -124.0767 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 119.6456 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 124.0656 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -0.0014 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) -116.2791 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -119.6591 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) 116.2739 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) -0.0038 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 32.9013 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -169.3746 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) -65.9879 -DE/DX = 0.0 ! ! D23 D(2,3,4,20) -71.1468 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) 156.8496 -DE/DX = 0.0 ! ! D25 D(7,3,4,11) -45.4263 -DE/DX = 0.0 ! ! D26 D(7,3,4,16) 57.9604 -DE/DX = 0.0 ! ! D27 D(7,3,4,20) 52.8015 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -87.8012 -DE/DX = 0.0 ! ! D29 D(14,3,4,11) 69.9229 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 173.3096 -DE/DX = 0.0 ! ! D31 D(14,3,4,20) 168.1507 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -34.3755 -DE/DX = 0.0 ! ! D33 D(3,4,5,12) 155.3356 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 168.9433 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -1.3457 -DE/DX = 0.0 ! ! D36 D(16,4,5,6) 68.5667 -DE/DX = 0.0 ! ! D37 D(16,4,5,12) -101.7222 -DE/DX = 0.0 ! ! D38 D(20,4,5,6) 93.5723 -DE/DX = 0.0 ! ! D39 D(20,4,5,12) -76.7166 -DE/DX = 0.0 ! ! D40 D(3,4,16,15) -49.9334 -DE/DX = 0.0 ! ! D41 D(3,4,16,17) 61.389 -DE/DX = 0.0 ! ! D42 D(5,4,16,15) -170.7025 -DE/DX = 0.0 ! ! D43 D(5,4,16,17) -59.3802 -DE/DX = 0.0 ! ! D44 D(11,4,16,15) 68.057 -DE/DX = 0.0 ! ! D45 D(11,4,16,17) 179.3793 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -0.0034 -DE/DX = 0.0 ! ! D47 D(4,5,6,13) -170.344 -DE/DX = 0.0 ! ! D48 D(12,5,6,1) 170.3234 -DE/DX = 0.0 ! ! D49 D(12,5,6,13) -0.0172 -DE/DX = 0.0 ! ! D50 D(16,11,20,4) 46.4996 -DE/DX = 0.0 ! ! D51 D(19,15,16,4) 111.1003 -DE/DX = 0.0 ! ! D52 D(19,15,16,17) -0.5795 -DE/DX = 0.0 ! ! D53 D(19,15,16,20) -153.6654 -DE/DX = 0.0 ! ! D54 D(23,15,16,4) -69.0698 -DE/DX = 0.0 ! ! D55 D(23,15,16,17) 179.2504 -DE/DX = 0.0 ! ! D56 D(23,15,16,20) 26.1645 -DE/DX = 0.0 ! ! D57 D(16,15,19,18) 0.9347 -DE/DX = 0.0 ! ! D58 D(23,15,19,18) -178.931 -DE/DX = 0.0 ! ! D59 D(4,16,17,18) -106.1725 -DE/DX = 0.0 ! ! D60 D(4,16,17,21) 102.6749 -DE/DX = 0.0 ! ! D61 D(15,16,17,18) 0.0068 -DE/DX = 0.0 ! ! D62 D(15,16,17,21) -151.1458 -DE/DX = 0.0 ! ! D63 D(20,16,17,18) 151.158 -DE/DX = 0.0 ! ! D64 D(20,16,17,21) 0.0054 -DE/DX = 0.0 ! ! D65 D(15,16,20,11) -80.2753 -DE/DX = 0.0 ! ! D66 D(17,16,20,11) 132.0722 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 0.5679 -DE/DX = 0.0 ! ! D68 D(16,17,18,22) -179.2587 -DE/DX = 0.0 ! ! D69 D(21,17,18,19) 153.6489 -DE/DX = 0.0 ! ! D70 D(21,17,18,22) -26.1777 -DE/DX = 0.0 ! ! D71 D(17,18,19,15) -0.9304 -DE/DX = 0.0 ! ! D72 D(22,18,19,15) 178.9327 -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,-0.4629931132,-1.0091193077,1.9711950482|C,0. 7347032302,-0.5030175982,2.6983451219|C,0.7025162579,0.9975953281,2.95 11751171|C,-0.520226243,1.6634854655,2.4212701454|C,-1.7318018622,0.97 33273991,2.4078082931|C,-1.7023054883,-0.4037150723,2.1759474385|H,1.6 238530908,1.4796691932,2.5243473678|H,1.6722763327,-0.7798948352,2.143 6397769|H,0.7804787914,-1.0431319695,3.6854708262|H,-0.4012536068,-2.0 477575199,1.6073852582|H,-0.5043888141,2.7656238023,2.4182341955|H,-2. 688186081,1.515664266,2.4161751905|H,-2.6351959444,-0.9583219794,1.999 9049611|H,0.7325894889,1.1861946703,4.0610222598|C,1.1902951781,1.8599 969617,0.1771393397|C,-0.2098245832,1.3692159365,0.2938169067|C,-0.179 8549176,-0.0209938731,0.0594508691|C,1.2386815473,-0.387447726,-0.2015 597862|O,2.0374866112,0.7703416728,-0.1092044338|H,-1.0490948209,2.037 3531167,0.0865281934|H,-0.9919226799,-0.6186469881,-0.3613517628|O,1.8 249026277,-1.4244349263,-0.4674740115|O,1.7306633484,2.9504766437,0.26 96808053||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504197|RMSD=1.162e -009|RMSF=1.382e-005|ZeroPoint=0.1852999|Thermal=0.1953011|Dipole=-1.9 580511,-0.2034909,0.9576788|DipoleDeriv=-0.1184463,-0.282324,0.5094187 ,-0.0046293,-0.0169905,-0.0323148,0.1708565,-0.0255141,-0.2217935,-0.0 73533,0.0396622,-0.0104155,0.0527231,-0.091437,-0.0083091,-0.0460878,0 .0433431,-0.0247063,-0.0700488,-0.033452,-0.0226638,-0.0345509,-0.0762 623,-0.0097899,-0.0584921,-0.0630348,-0.0431329,-0.1259213,0.0959937,0 .5701867,-0.0552347,-0.0552992,0.11329,0.1601895,0.0905288,-0.1776614, -0.0326153,-0.0086897,-0.3256295,0.1572062,-0.0699816,-0.4813565,-0.00 02156,-0.1601605,-0.3682089,-0.029149,0.1253411,-0.3248196,-0.1404519, -0.3023865,0.4903251,-0.0586459,0.1819336,-0.1403482,0.0803986,0.03017 57,-0.0036738,0.0257914,0.0419205,0.0027175,0.0035131,0.005742,0.04896 75,0.0826684,-0.0257122,-0.0129139,-0.0239479,0.0431811,-0.004736,-0.0 045967,-0.007408,0.0454841,0.0307657,0.0093843,-0.0002266,-0.021124,0. 0699004,-0.0404461,-0.000947,-0.015176,0.0738231,0.0345375,-0.0139766, -0.0200734,0.004463,0.194538,-0.0184749,-0.0160075,0.0477525,0.0659243 ,0.0341953,0.0133273,-0.0172103,-0.0058878,0.190343,0.0607163,-0.01674 63,-0.0053796,0.0706002,0.1714868,-0.0579913,-0.0419843,-0.0721827,0.0 838156,0.008947,-0.031725,0.0040406,0.1666648,0.165392,0.0715875,-0.01 91435,0.0816801,0.1030084,-0.0334429,-0.005066,-0.028067,0.1536024,0.0 303075,-0.0098116,-0.0050611,0.0190949,0.0535385,0.0332127,0.0052633,0 .0081624,0.0906308,1.1534918,0.2083188,-0.6052048,0.2077007,1.9363082, -0.0834226,-0.0598303,0.249197,0.3750706,-0.3356557,-0.208743,0.06211, -0.256977,-0.3578202,0.5748116,-0.1323666,0.0816798,0.2859994,-0.35606 36,0.1669942,0.1544826,0.2798345,-0.0664246,-0.6956641,-0.0341459,-0.2 107925,0.0131272,1.1681562,-0.0276208,-0.659922,-0.2080879,1.8114218,0 .5559744,-0.1302247,0.2465207,0.4859242,-0.7050475,-0.0057044,0.132522 5,0.0065569,-1.4450391,-0.1939245,0.058774,-0.1956989,-0.3087792,0.104 0725,-0.0933239,0.0994944,-0.0763236,0.1486189,-0.047427,0.0447412,-0. 0423014,0.0305801,0.0980323,0.054633,0.1216542,0.0564743,0.1128136,0.0 799196,0.0644831,0.0723364,0.0724977,-0.6678318,0.3531724,0.2788359,0. 2869157,-1.0852993,-0.3902337,0.0927348,-0.1950417,-0.4014614,-0.63927 79,-0.4012308,0.1401793,-0.2790335,-1.2225166,0.1196046,-0.0055201,-0. 0826852,-0.292727|Polar=98.4848227,3.0321437,121.8198776,-21.1040717,5 .8130981,85.5163265|HyperPolar=-43.4319707,18.3762121,-31.3533112,-16. 7595724,-104.8887671,-50.0440701,12.174175,238.9745128,131.6107227,-67 7.1908939|PG=C01 [X(C10H10O3)]|NImag=1||0.71325187,-0.14110740,0.62490 480,0.11907644,0.19733911,0.19727636,-0.21079995,-0.06607072,-0.088637 15,0.58907325,-0.05829402,-0.09535158,-0.04328678,0.00795447,0.5610638 1,-0.09893373,-0.04243617,-0.10275265,0.02037178,0.02099940,0.51469757 ,-0.00040355,-0.02995370,-0.00945068,-0.06976538,0.00282837,0.00204241 ,0.58998238,-0.01945342,-0.02791898,-0.01692821,0.00385761,-0.23756785 ,-0.02778656,-0.01333379,0.56794237,-0.01339497,-0.02196428,0.00249401 ,0.00225257,-0.02945783,-0.07230255,0.01733776,-0.00152644,0.50694377, -0.04775172,-0.00336875,0.04538447,-0.00268319,0.02416657,-0.00672357, -0.21712836,0.08329506,-0.07681439,0.70308363,-0.01331828,-0.01073277, 0.00997986,0.03276008,-0.03438429,0.00833129,0.08727282,-0.11538878,0. 03302186,0.09450110,0.70900868,0.04380992,0.00660158,-0.05267957,0.000 64718,0.00353719,0.01123610,-0.06457948,0.03435531,-0.07642063,0.16373 090,-0.01520847,0.12319299,0.02672896,0.05031647,-0.02709568,-0.003834 81,-0.00247270,0.00479128,-0.05885805,-0.00600636,-0.00361623,-0.34755 127,-0.17561743,-0.06156309,0.76629706,0.11259896,-0.04965285,-0.08453 340,-0.00374794,-0.00581083,0.00809831,-0.00008079,0.01265423,0.011147 32,-0.09571969,-0.15492707,-0.07984418,-0.01602828,0.74715700,0.018383 95,-0.01207225,-0.00412646,0.00016840,0.00121592,-0.00068797,-0.015803 65,-0.00307966,0.00429784,0.00392934,0.00273268,-0.06095344,-0.0046490 2,0.07614561,0.17341417,-0.35897639,0.17846687,-0.00451110,-0.05912059 ,0.00375109,-0.00155773,-0.00405878,0.00071017,0.00569323,0.03328346,- 0.03406860,-0.04448437,-0.10702192,-0.06263027,-0.01280936,0.76493147, 0.08093650,-0.15757565,0.04292777,0.00224473,0.01463676,-0.00773679,0. 00347668,-0.00220150,-0.00842611,-0.10830889,-0.08079288,0.05753307,0. 07490616,-0.37475313,-0.05520443,0.01718631,0.73416973,0.03454382,-0.0 3736994,-0.04696964,-0.01559265,0.00593146,0.00258209,0.00146206,-0.00 173743,-0.00406978,-0.01890441,-0.01343535,0.02045342,0.01021061,-0.04 860824,-0.07546910,-0.00006095,0.11782073,0.18777480,0.00018954,0.0003 3971,-0.00015307,-0.00119506,-0.01002741,0.00154772,-0.19686371,-0.082 81047,0.07565942,-0.03764186,-0.00361613,0.00303543,-0.00227840,0.0012 4207,-0.00046632,-0.00013660,0.00044766,0.00027408,0.24046171,-0.00000 322,-0.00205645,0.00016649,-0.02329930,-0.02732609,0.00850789,-0.08194 594,-0.08219907,0.03899219,0.00705415,0.00675975,-0.00322549,0.0019373 7,0.00016806,0.00119331,0.00040742,-0.00057161,-0.00017892,0.09640459, 0.10384299,0.00020154,-0.00046488,-0.00054887,-0.00162491,-0.00038714, 0.00540605,0.07686324,0.03899440,-0.07310007,-0.00871506,-0.00192181,0 .00520216,-0.00149857,0.00063789,-0.00011716,-0.00013245,0.00032706,0. 00012009,-0.08712067,-0.04691558,0.09003147,-0.03745958,0.00063719,0.0 0360969,-0.20243329,0.04764275,0.09921209,-0.00262563,0.00980770,0.005 47150,0.00019978,-0.00017934,-0.00022247,-0.00010066,-0.00049438,0.000 11234,-0.00215468,-0.00113798,-0.00081903,0.00070385,-0.00031740,-0.00 016292,0.24699801,-0.00560464,0.00486646,0.00328210,0.04643138,-0.0529 1645,-0.02897278,0.02344819,-0.01994602,-0.01739540,0.00003371,-0.0019 9640,-0.00067538,-0.00032728,-0.00048755,-0.00001700,-0.00145348,0.000 60210,-0.00095296,0.00044626,-0.00146909,-0.00034631,-0.05560427,0.068 38645,-0.01092171,0.00141417,0.00691479,0.10006564,-0.02893081,-0.0968 3177,0.00645095,-0.00854551,-0.00054138,0.00019904,-0.00002678,-0.0006 1961,-0.00023741,-0.00053964,-0.00000099,-0.00204486,-0.00044575,-0.00 067317,-0.00003425,-0.00034756,0.00051688,-0.11464957,0.03594541,0.118 96733,-0.00976507,0.00549808,-0.02560026,-0.03773276,0.00436215,-0.006 97832,0.00451257,0.00252815,-0.00119475,-0.00096838,-0.00032528,0.0006 5599,0.00087800,0.00126390,-0.00010333,0.00030914,-0.00187472,-0.00111 721,-0.00007889,0.00019183,0.00000136,-0.00237701,-0.00727683,0.023263 79,0.04490985,0.00035565,0.00608127,-0.00148214,0.00347050,-0.08832415 ,0.09610885,0.00160150,-0.03189501,0.02320120,-0.00105062,-0.00198974, -0.00076625,0.00043335,0.00064717,-0.00025338,-0.00009798,-0.00073425, -0.00062118,0.00007550,-0.00187760,-0.00053576,-0.00070826,0.00485766, 0.00034542,-0.00411469,0.11465948,-0.01805283,0.00427343,-0.02385569,- 0.00553557,0.09985397,-0.21931761,-0.00014128,0.00672205,0.00209507,-0 .00066045,-0.00085441,0.00015629,0.00068017,0.00120716,0.00002294,0.00 127874,-0.00163742,-0.00062895,-0.00016803,-0.00039644,-0.00006624,0.0 0982085,0.00777063,-0.02231258,0.01318247,-0.11567888,0.26423227,-0.03 799430,0.01274651,0.00372304,-0.00266839,-0.02229827,-0.01097019,-0.00 221482,-0.00074768,-0.00151818,0.00004215,0.00002357,-0.00057676,-0.00 354893,0.00076064,-0.00044893,-0.00715915,0.02999288,0.00923402,0.0000 9565,-0.00032498,-0.00010310,-0.00034915,-0.00062045,-0.00009018,-0.00 013889,-0.00020197,-0.00017111,0.05355655,0.01702883,-0.27998088,-0.08 914316,-0.00740885,-0.01411851,-0.01060500,-0.00043613,-0.00019632,-0. 00027856,0.00073636,0.00021103,-0.00177819,0.00000851,-0.00106347,-0.0 0239981,0.00991028,-0.01635233,-0.00723687,-0.00000394,-0.00015648,-0. 00005515,-0.00033659,-0.00011671,0.00000797,-0.00019886,-0.00014667,-0 .00027208,-0.01850185,0.31898250,0.00468265,-0.08498614,-0.06118153,-0 .00733823,-0.01827375,-0.00412272,-0.00238495,0.00092351,-0.00040426,- 0.00045971,0.00076897,0.00102871,0.00216847,0.00018094,0.00503152,0.00 406269,-0.01065996,0.00095514,0.00001703,-0.00010749,-0.00002403,-0.00 014820,-0.00005620,0.00006139,-0.00018449,-0.00011429,-0.00021824,-0.0 0080526,0.10346024,0.06784728,0.00006720,0.00017822,-0.00062063,-0.002 28724,0.00111499,-0.00121708,-0.00406231,0.02532262,-0.00329057,-0.037 16757,-0.00185063,-0.00082262,-0.00542675,-0.03077783,-0.00117670,-0.0 0350155,-0.00065464,-0.00074386,-0.00039057,0.00060431,0.00011773,0.00 008084,0.00035182,0.00000964,0.00007432,0.00024074,0.00010808,-0.00004 551,-0.00007140,0.00010799,0.05252722,-0.00055110,-0.00002931,0.001387 37,0.00109559,0.00007697,0.00037017,0.01012166,-0.02053770,0.00434742, -0.00624308,-0.31118733,0.00257967,-0.01008362,-0.02176331,-0.00016475 ,-0.00082084,-0.00115268,0.00023978,0.00035563,-0.00007209,-0.00006081 ,0.00000957,-0.00017797,-0.00000288,-0.00008739,-0.00013555,-0.0000398 1,0.00003221,-0.00000795,-0.00025202,0.00510110,0.35701411,-0.00064327 ,-0.00115716,0.00125056,-0.00208749,-0.00086852,-0.00060642,-0.0050602 7,0.01205984,0.00368520,-0.00115339,-0.00157511,-0.03076179,0.00038912 ,0.00319579,0.00462943,0.00208496,-0.00223203,0.00507023,-0.00003246,- 0.00000111,0.00005798,0.00001588,0.00005215,0.00001245,-0.00006802,0.0 0059825,0.00016394,0.00011115,0.00041309,-0.00045745,0.00559853,-0.003 15995,0.03085002,0.00016834,-0.00038004,-0.00049065,0.00006988,-0.0001 2112,-0.00000820,-0.00156569,-0.00161142,0.00086532,-0.03726469,0.0069 1322,-0.00212534,-0.24697074,0.11814361,0.00316741,-0.00217193,0.00974 057,0.00152405,-0.00041323,0.00021496,-0.00027966,0.00000370,-0.000003 06,-0.00000609,-0.00000984,-0.00000602,-0.00000822,0.00010954,0.000016 86,-0.00005213,-0.00021058,-0.00034656,0.00003527,0.28768956,-0.000416 38,-0.00337109,-0.00145919,-0.00008800,-0.00003800,0.00010074,-0.00138 235,-0.00122664,-0.00031102,-0.01158712,0.00801658,-0.00129495,0.11786 369,-0.10554122,0.00106143,0.02811418,-0.02670016,-0.00290622,-0.00024 296,0.00018291,-0.00018209,0.00000021,-0.00001596,-0.00001058,-0.00001 677,-0.00002199,-0.00000730,0.00067177,-0.00009019,-0.00027646,-0.0004 8054,0.00021806,0.00002837,-0.13228102,0.12897625,-0.00294644,-0.00139 520,0.00783189,0.00009164,-0.00008403,-0.00084902,-0.00151580,0.001321 57,0.00410145,-0.00466370,-0.00219079,0.01036958,0.00559343,0.00696983 ,-0.04090916,0.00517999,-0.00968466,0.00417602,-0.00033671,0.00012918, -0.00014601,0.00004035,0.00009928,0.00005487,-0.00009296,0.00002027,-0 .00000733,0.00006432,0.00016880,-0.00036479,0.00036285,-0.00008972,-0. 00164499,-0.00294919,0.00469064,0.02367000,-0.03743029,-0.00770561,-0. 00461033,-0.00169353,0.00120250,0.00136168,0.00006151,0.00012244,0.000 03136,0.00010471,0.00066793,-0.00029342,-0.00059552,-0.00858117,-0.001 45159,-0.23683570,-0.11837010,-0.03609465,0.00000382,0.00000502,-0.000 00475,-0.00041772,-0.00013418,-0.00034818,0.00005044,0.00001881,0.0000 3232,-0.00024147,0.00030148,0.00013220,0.00013785,0.00001390,-0.000066 16,0.00049100,0.00011760,0.00007145,0.27636105,0.01061207,0.00738948,0 .00009031,0.00175441,-0.00021773,-0.00115995,0.00005967,-0.00011243,0. 00015359,0.00150531,-0.00296828,-0.00231618,-0.02709197,-0.02881998,-0 .00825284,-0.11893996,-0.10579830,-0.02248020,-0.00001404,0.00001868,- 0.00000211,0.00031493,0.00013975,0.00026626,-0.00007634,-0.00000042,-0 .00009674,0.00032144,0.00002592,0.00054911,-0.00064619,-0.00017995,0.0 0034251,-0.00009573,-0.00047532,0.00019783,0.13226635,0.13136966,-0.00 099303,0.00101024,0.01115573,-0.00089363,-0.00289315,0.00322126,0.0001 0681,0.00034232,-0.00076568,-0.00259639,-0.00248180,0.00749253,-0.0042 9771,-0.00146539,0.00471838,-0.03346278,-0.02827599,-0.05078927,0.0000 4257,-0.00010991,0.00002006,-0.00023941,-0.00004390,-0.00009859,0.0006 9743,0.00033024,0.00033897,0.00048059,0.00068254,-0.00142157,-0.000151 73,-0.00010154,-0.00030334,0.00003680,0.00016052,-0.00150211,0.0409609 4,0.03146908,0.03260956,-0.00102778,0.00014374,0.00071739,0.00461880,- 0.00091239,-0.00057401,-0.03753448,-0.00138963,-0.00495405,-0.00979543 ,0.00258492,-0.02634426,0.00022593,0.00219534,-0.00045456,0.00095228,- 0.00115023,-0.00052577,-0.00246612,-0.00104151,0.02410794,-0.00007227, -0.00010040,-0.00005694,0.00070997,0.00031376,0.00003976,0.00008073,0. 00010525,-0.00000833,-0.00015805,0.00025138,-0.00011393,0.00005309,-0. 00015839,0.00069904,-0.00001150,0.00004643,-0.00008122,0.04481756,0.00 126169,-0.00220415,-0.00003309,-0.00026492,-0.01907832,-0.03056738,-0. 00104615,-0.04185778,-0.03482669,0.00493157,0.00407307,0.00999296,-0.0 0026041,-0.00134410,0.00032552,-0.00063315,0.00080131,0.00052291,-0.00 289816,0.00430333,0.00992529,0.00006368,-0.00197709,-0.00012728,-0.000 20900,-0.00153618,-0.00092525,-0.00025800,0.00006301,-0.00063371,0.000 25110,-0.00025317,0.00009267,-0.00002770,0.00010040,-0.00038148,0.0000 0871,-0.00001413,-0.00002677,-0.00134197,0.05903303,-0.00028999,0.0000 0558,0.00042950,0.00003703,-0.01405042,-0.01082228,-0.00314726,-0.0385 0402,-0.26599091,-0.01729296,0.00459263,-0.02181667,0.00118280,0.00142 707,0.00006405,0.00054590,-0.00089704,-0.00020507,0.00957747,0.0019008 8,-0.02166932,-0.00017309,-0.00027248,0.00002627,-0.00007022,0.0000979 4,0.00084533,0.00002379,0.00000874,-0.00004085,-0.00010652,0.00025056, -0.00009274,0.00002240,0.00001669,0.00023534,-0.00000597,0.00000422,-0 .00001350,0.00998306,0.04505753,0.31995513,0.00921354,0.00164971,-0.01 049092,-0.00048671,-0.00054616,0.00159954,0.00050413,-0.00079788,-0.00 014674,0.00037019,0.00136145,0.01302214,-0.00438239,-0.00346700,-0.000 15581,-0.00331107,0.00755602,-0.00108132,0.00110683,0.00058303,-0.0015 7627,0.00029155,0.00010614,-0.00050774,0.00018733,-0.00004529,0.000138 88,0.00000283,-0.00080425,0.00051314,0.00000839,0.00121035,-0.00084216 ,-0.00010644,0.00009958,0.00038008,-0.00098432,-0.00048217,0.00025675, -0.00055936,0.00047944,0.00016892,0.71146133,0.00191383,-0.00155176,-0 .00169061,-0.00026340,-0.00026653,0.00069301,-0.00031830,-0.00055379,0 .00007699,0.00245784,0.00163516,0.00273454,-0.00166475,-0.00379807,-0. 00204547,-0.00199035,0.00193690,0.00086383,0.00069310,0.00191654,0.000 47800,-0.00015910,-0.00030945,0.00084292,0.00024356,-0.00020378,-0.000 05850,-0.00033440,-0.00025266,0.00034872,0.00126628,0.00123365,-0.0014 1276,-0.00035624,0.00021955,0.00009121,-0.00017169,-0.00029067,0.00018 975,-0.00015376,0.00024389,0.00000372,0.38851625,1.19534001,0.00806755 ,0.00119831,-0.00891807,-0.00004343,0.00023227,0.00112425,0.00049387,0 .00097707,-0.00037712,0.01517949,0.00321416,-0.01322463,-0.00627013,-0 .00989914,-0.00232006,-0.00585664,0.01015950,0.00125226,-0.00206853,0. 00090573,-0.00563356,-0.00023655,0.00009712,0.00005733,0.00015687,-0.0 0002988,0.00006018,-0.00023668,-0.00020722,0.00036759,0.00032643,0.000 07051,-0.00025899,-0.00000528,-0.00011562,0.00053712,-0.00009924,-0.00 020692,0.00048334,-0.00000150,-0.00001078,0.00001578,-0.01161471,0.100 99859,0.19183672,0.00093139,-0.00010421,-0.00008522,0.00026959,0.00038 283,-0.00063464,-0.00000839,0.00027560,-0.00293558,-0.00000848,0.00222 268,-0.01711276,-0.01086133,-0.01221419,0.00651141,-0.00586069,0.00192 911,0.00616976,-0.00035227,-0.00007418,-0.00082057,0.00002737,-0.00003 235,0.00013240,-0.00008156,-0.00006501,-0.00000653,0.00001224,0.000185 56,-0.00051572,0.00003496,0.00044775,0.00235810,-0.00040008,0.00000672 ,0.00033523,0.00068319,0.00030406,0.00017237,-0.00008445,0.00015864,-0 .00039445,-0.23857710,-0.06820084,0.00973256,0.66818948,-0.05136122,-0 .01818977,0.06880284,0.00056678,0.00186909,-0.00789585,0.00024285,0.00 185154,-0.00650410,-0.04984418,-0.02539558,0.06348318,0.03945454,0.062 83147,0.00869644,0.03913169,-0.06247202,-0.01027855,0.00014238,-0.0001 7609,0.00045426,0.00034958,0.00008088,0.00050988,-0.00114874,-0.000264 86,-0.00065082,0.00060907,0.00177230,-0.00180340,0.00178254,-0.0033139 3,-0.00908788,0.00020498,0.00008416,-0.00341129,0.00060945,0.00104795, -0.00279739,-0.00065944,0.00025596,-0.00026864,-0.04427387,-0.07515100 ,0.02387832,-0.10668944,0.73108931,-0.05123089,-0.00415576,0.06239732, 0.00032312,0.00247767,-0.00880000,-0.00412084,0.00251497,-0.02367614,- 0.07201711,-0.01699175,0.08269081,0.06649950,0.08861089,-0.00421244,0. 04824379,-0.06992564,-0.01849515,0.00077383,-0.00012508,0.00034652,0.0 0032553,0.00005048,0.00042874,-0.00094394,-0.00029117,-0.00063162,0.00 077364,0.00217981,-0.00258268,0.00198116,-0.00419559,-0.00963250,0.000 49679,0.00030026,-0.00426790,-0.00006067,0.00087444,-0.00339086,-0.002 27274,0.00145652,-0.00071821,0.00287549,0.01066413,-0.06254248,0.02193 072,-0.03494382,0.08223506,-0.00264739,0.00344881,-0.01345422,-0.00003 534,0.00075160,-0.00330103,0.00030817,-0.00010312,-0.00112541,-0.00159 368,-0.00028026,0.00333714,-0.00388892,-0.00089007,0.00565843,-0.00904 274,0.00585423,0.00931946,0.00004423,-0.00002245,0.00015816,-0.0003495 3,0.00032527,-0.00072897,-0.00012232,-0.00003972,-0.00044714,0.0001465 9,-0.00088209,0.00171292,0.00005039,-0.00005882,-0.00066475,0.00072278 ,-0.00031510,-0.00008014,-0.00038500,-0.00008067,0.00014679,-0.0001396 2,0.00008050,-0.00001169,-0.03181197,-0.04983443,-0.00436014,-0.064712 61,0.00519207,-0.00651550,0.65975152,0.07117699,0.00369622,-0.09200375 ,0.00110849,-0.00204993,0.01386208,-0.00066278,-0.00098674,0.01057265, 0.06542694,0.01321318,-0.08634677,-0.04941896,-0.08482067,-0.01207133, -0.06315677,0.08352664,0.02247034,-0.00044349,0.00027174,-0.00055420,- 0.00039768,-0.00002159,-0.00061483,0.00133667,0.00057407,0.00068996,-0 .00205220,-0.00822202,0.00965766,-0.00091053,0.00138417,0.00317093,-0. 00055356,-0.00005962,0.00396305,-0.00034633,-0.00136277,0.00443016,0.0 0140847,-0.00053454,0.00067253,-0.06238094,-0.05912982,-0.01785844,0.0 0946856,-0.36238275,0.03471786,0.09277486,0.64751349,-0.05153756,-0.01 357259,0.05609972,-0.00403595,0.00479631,-0.01973876,0.00015233,0.0002 4792,-0.00597627,-0.03117431,-0.01516837,0.03349833,0.03067944,0.04897 238,0.00185906,0.05231031,-0.05518719,-0.02666966,0.00019570,-0.000089 28,0.00021976,0.00068010,0.00002975,0.00018725,-0.00188010,-0.00110680 ,-0.00099767,0.00112120,0.00475277,-0.00480367,0.00058052,-0.00076743, -0.00223672,-0.00024808,0.00028008,-0.00232125,0.00038792,0.00072667,- 0.00283085,-0.00052526,0.00028222,-0.00030344,0.00576968,-0.00327949,0 .01324373,-0.00244975,-0.12046097,-0.11591506,0.04957164,0.23120187,0. 17444739,0.00073521,-0.00561281,0.01184170,0.00045750,0.00083671,0.000 13125,-0.00050908,-0.00003198,0.00172518,0.00933409,0.00236732,-0.0104 9816,-0.00311687,-0.00707502,-0.00352669,-0.00464450,0.00338020,0.0009 3250,0.00028317,0.00007749,-0.00047464,0.00113681,-0.00006282,-0.00171 848,-0.00054350,-0.00054118,-0.00000426,0.00011047,-0.00089216,-0.0012 6850,-0.00004325,0.00059622,0.00076912,-0.00101051,0.00033919,0.000408 04,-0.00011421,-0.00023381,0.00032945,0.00019723,0.00001431,0.00014842 ,0.05989665,-0.02659415,-0.01214724,-0.03654683,0.05799975,0.02645585, -0.24295690,0.03353745,0.01647884,0.74476307,-0.00735910,0.00134199,0. 00294104,0.00016692,-0.00016748,-0.00001151,0.00024245,0.00017933,-0.0 0095232,-0.00398850,-0.00258577,0.00345960,0.00344740,0.00514330,0.000 41071,0.00373870,-0.00704602,0.00037091,0.00024486,0.00003417,-0.00087 440,-0.00000832,0.00153178,0.00194124,0.00011396,0.00020080,0.00006680 ,-0.00133741,0.00056574,0.00167022,0.00040186,-0.00010049,-0.00049282, 0.00016456,-0.00019062,-0.00041326,0.00032420,0.00025017,-0.00017641,- 0.00026481,-0.00021390,-0.00002842,0.03818528,-0.15238423,-0.02688819, 0.04956453,-0.05343170,-0.01996648,0.05381611,-0.05914410,-0.00973771, -0.38193873,1.11885559,0.01352516,0.00254875,-0.01327101,0.00061704,-0 .00088773,-0.00071699,0.00006071,-0.00056145,0.00069960,0.00706535,0.0 0133765,-0.00800008,-0.00451591,-0.00900560,-0.00214462,-0.00575029,0. 00794583,0.00118480,-0.00016269,-0.00011628,-0.00027775,-0.00219997,0. 00149007,-0.00527862,0.00004147,0.00007862,0.00004277,-0.00011877,0.00 023637,0.00030671,-0.00011735,0.00002975,0.00026244,-0.00004611,-0.000 03364,0.00040796,0.00010678,0.00001790,0.00051314,0.00007161,-0.000058 39,0.00006067,-0.00130781,-0.02323207,-0.00886714,0.01215576,-0.005911 08,0.01228352,0.03134807,-0.02249039,-0.07425615,-0.14432246,0.2228136 7,0.23504409,-0.00115212,0.00013969,-0.00038058,0.00009119,-0.00015424 ,0.00015309,0.00007360,0.00010206,0.00021819,-0.00104557,-0.00005568,- 0.00058141,0.00030199,0.00025716,0.00058073,0.00030965,-0.00050334,0.0 0051226,-0.00039150,0.00008701,0.00052980,-0.00038988,-0.00025482,0.00 048634,0.00010009,0.00007222,-0.00003388,0.00000244,0.00023009,0.00000 899,0.00003124,-0.00020942,-0.00006852,0.00018171,-0.00002841,-0.00018 427,0.00019146,0.00009733,-0.00015920,0.00010279,-0.00005765,-0.000055 60,-0.21203941,0.12584554,0.04280592,-0.07632686,0.02728734,0.01536371 ,-0.07348638,-0.03362383,0.00476839,-0.20165439,-0.13543310,-0.0018500 6,0.52919933,0.00279920,0.00139599,-0.00406102,-0.00034304,-0.00032581 ,0.00067270,0.00020668,-0.00006617,-0.00030544,-0.00193742,0.00013554, 0.00358922,-0.00051347,0.00104461,0.00152568,-0.00012403,0.00235508,-0 .00101129,-0.00009312,-0.00055597,0.00025118,0.00017239,-0.00034718,-0 .00040043,-0.00001030,0.00011467,0.00002897,0.00043630,-0.00020813,-0. 00009285,-0.00046563,-0.00024256,0.00004602,0.00029481,-0.00008370,0.0 0009682,-0.00028933,-0.00006224,-0.00008123,-0.00000646,0.00010628,0.0 0002022,0.10539154,-0.13204241,-0.02760382,0.03223140,-0.00206512,-0.0 1018260,-0.03913806,-0.01026741,0.00369155,-0.11499476,-0.15196169,-0. 00167824,0.01002223,0.54593616,-0.00240091,0.00021924,0.00147904,0.000 38484,0.00039597,-0.00110855,0.00048751,-0.00001804,-0.00135122,-0.003 18327,-0.00079137,0.00263617,0.00161568,0.00280513,0.00095485,0.001793 87,-0.00224190,-0.00036036,-0.00025404,0.00018993,0.00014403,-0.000196 42,-0.00036995,-0.00006492,0.00004805,0.00000643,-0.00003980,0.0001921 3,0.00003664,-0.00009434,0.00004262,-0.00007781,-0.00008976,0.00006735 ,0.00001281,-0.00012352,-0.00003103,0.00001058,-0.00015446,0.00004793, 0.00004688,-0.00003425,0.03944594,-0.02834100,-0.05963414,0.01794289,- 0.01148892,0.01120811,0.00552563,0.00507535,0.01657535,0.00164956,-0.0 0094224,-0.05008032,-0.06335780,0.08185966,0.06561835,-0.00115904,-0.0 0042564,0.00159028,-0.00000497,0.00006866,-0.00020415,-0.00008668,0.00 010468,0.00002694,-0.00019736,0.00017122,-0.00193448,0.00096885,0.0004 9281,0.00088009,0.00047954,-0.00102026,-0.00009289,-0.00003460,-0.0000 0215,0.00000687,-0.00001589,-0.00000978,0.00002741,-0.00003489,0.00000 775,-0.00002279,0.00001038,0.00011182,-0.00006664,0.00007474,-0.000254 14,-0.00016920,0.00008688,-0.00005173,-0.00004017,0.00013238,0.0000270 6,0.00001928,0.00004692,-0.00006492,-0.00001705,-0.02926708,0.01167701 ,-0.00470240,-0.20780004,0.13488612,-0.04263422,0.00284476,0.00748548, -0.00147243,-0.00229625,-0.00236509,-0.00062448,-0.00301954,0.00175309 ,0.00143911,0.23815769,0.00082537,-0.00038381,-0.00084088,0.00000448,- 0.00006841,0.00010002,-0.00002623,-0.00011094,-0.00012768,0.00081336,0 .00067960,0.00320612,-0.00057379,-0.00055252,0.00108240,-0.00020851,0. 00063318,-0.00018458,0.00001136,0.00002690,0.00000473,-0.00001002,-0.0 0002542,0.00000570,0.00001036,-0.00000203,0.00001110,-0.00002134,-0.00 008976,0.00013165,-0.00008598,0.00010576,-0.00056855,-0.00002867,0.000 07820,0.00000976,-0.00008719,-0.00007246,0.00005227,-0.00003363,0.0000 5043,0.00000708,-0.00354966,0.00819682,-0.00259398,0.13666850,-0.14467 415,0.03222070,0.02229321,-0.02660981,0.00298579,-0.00056115,-0.004044 54,-0.00019927,-0.00325103,0.00130905,0.00133277,-0.15236016,0.1668617 9,0.00721970,0.00177130,-0.00935748,-0.00002222,-0.00032301,0.00118306 ,0.00013862,-0.00034933,0.00069618,0.00522565,0.00566321,-0.02667782,- 0.00662256,-0.00973046,-0.00424707,-0.00634199,0.00951729,0.00244722,- 0.00005819,-0.00001305,-0.00015462,-0.00006760,-0.00000614,-0.00009442 ,0.00015964,0.00003290,0.00008915,-0.00007071,-0.00023241,0.00027720,- 0.00036492,-0.00018031,-0.00052564,-0.00001754,-0.00005532,0.00054100, 0.00002117,-0.00011549,0.00040658,0.00006347,0.00000923,-0.00003043,0. 00114693,0.00073839,0.00282525,-0.05093868,0.04945564,-0.02110682,0.00 301143,-0.01847327,0.00952122,-0.00176049,-0.00098084,0.00368072,0.000 77356,-0.00005187,0.00013686,0.04697199,-0.03681204,0.04284490,-0.0001 3249,0.00041873,-0.00194694,-0.00008234,-0.00010438,-0.00000767,-0.000 00351,0.00000252,-0.00020227,-0.00108214,-0.00012821,0.00154275,0.0003 8789,0.00092203,0.00022782,0.00092094,-0.00063690,0.00071750,-0.000016 97,0.00000076,0.00002897,-0.00003448,-0.00000232,0.00000585,0.00004315 ,0.00006669,0.00000481,0.00005659,0.00030329,-0.00010175,0.00001306,-0 .00008064,-0.00009097,0.00012994,-0.00002453,0.00001622,0.00008329,0.0 0006140,-0.00001734,-0.00003319,-0.00000168,-0.00002334,-0.00243832,0. 00249774,0.00024195,0.00404417,-0.00531379,-0.00323257,-0.19699548,-0. 11669657,-0.08286130,-0.02888479,-0.01099846,-0.00866927,-0.00305816,- 0.00232617,0.00079802,0.00030846,-0.00007248,0.00046905,0.22595762,-0. 00255121,0.00039845,0.00611688,-0.00001565,-0.00017711,-0.00017435,0.0 0000665,-0.00000272,-0.00052033,-0.00317384,-0.00119769,0.00376798,0.0 0213255,0.00385175,0.00065025,0.00290773,-0.00354113,-0.00081707,0.000 03221,-0.00003156,0.00001708,0.00000636,0.00000511,0.00005098,0.000010 64,0.00005007,0.00001992,0.00020575,-0.00017218,0.00068014,0.00004921, -0.00008309,-0.00026041,0.00008412,-0.00003852,-0.00020642,0.00003263, 0.00011760,-0.00015849,-0.00006416,0.00001874,-0.00003604,0.00116982,- 0.00342873,-0.00230255,-0.02061619,-0.02867404,-0.01614776,-0.11578704 ,-0.11565686,-0.06602462,0.00144849,0.00671011,0.00371949,0.00262934,0 .00159999,-0.00078016,-0.00008313,0.00011779,0.00086387,0.13205445,0.1 4161466,0.00470208,0.00395612,-0.02643221,0.00013111,0.00005247,0.0007 5906,-0.00002666,-0.00008943,0.00111579,0.00655289,0.00138061,-0.00863 084,-0.00553379,-0.00931059,-0.00067382,-0.00646313,0.00968161,-0.0012 0517,-0.00006122,0.00002482,-0.00008703,-0.00006092,0.00006577,-0.0001 3297,0.00007092,0.00002101,-0.00002606,-0.00032548,0.00028305,-0.00022 799,-0.00006627,0.00010472,0.00026905,0.00004843,-0.00003771,0.0003754 4,-0.00000641,-0.00009248,0.00050522,0.00014893,-0.00005029,0.00006652 ,-0.00144991,-0.00158180,0.00320724,-0.00474892,0.00537772,0.01038340, -0.09056292,-0.08360224,-0.06095513,0.00198059,0.00073857,0.00393141,0 .00175204,0.00061240,-0.00011543,0.00048933,-0.00019515,-0.00174593,0. 09251485,0.07215379,0.08028459,-0.00219862,0.00100042,-0.00028618,0.00 005691,-0.00010837,0.00019017,0.00018606,0.00012785,-0.00027949,-0.002 49137,-0.00051370,0.00192347,0.00130298,0.00222249,0.00093998,0.001484 10,-0.00174348,-0.00005047,-0.00010566,-0.00002857,-0.00002049,-0.0005 5348,0.00031998,0.00070074,0.00011857,0.00013022,-0.00001336,0.0000973 2,0.00036495,-0.00009273,0.00005424,-0.00023177,-0.00006490,0.00025748 ,-0.00009457,-0.00022288,0.00016628,0.00012664,-0.00018693,-0.00004161 ,-0.00007868,-0.00004932,-0.00352554,-0.00246365,0.00084798,-0.0046602 7,-0.00257072,-0.00250375,-0.03108323,0.04408096,0.01499051,-0.2900294 0,0.39206024,0.10313584,0.02096452,0.00156824,-0.00132438,0.00066450,0 .00078963,0.00063825,0.00011121,0.00044041,0.00059406,0.30787491,0.002 91748,-0.00125749,0.00040322,0.00001633,0.00052164,-0.00021920,-0.0000 9617,-0.00008772,0.00038025,0.00273388,0.00103773,-0.00227521,-0.00185 624,-0.00273274,-0.00054035,-0.00188268,0.00322761,-0.00010781,-0.0000 5194,0.00000855,0.00033096,0.00031873,-0.00078436,-0.00103354,-0.00010 395,-0.00017108,-0.00001845,0.00074940,-0.00067243,-0.00099470,-0.0001 6957,0.00015453,0.00020034,-0.00021108,0.00013438,0.00024926,-0.000219 77,-0.00020023,0.00011622,0.00012077,0.00011473,0.00004391,-0.02272779 ,0.01409699,0.00382141,0.00330665,0.00475400,0.00299407,0.02696314,-0. 02353241,-0.01136502,0.41639085,-0.71950881,-0.17605766,0.00636810,-0. 12752951,-0.02459858,0.00014090,0.00010489,-0.00059201,0.00012826,-0.0 0121447,-0.00023859,-0.43439142,0.86250029,-0.00108626,-0.00057392,0.0 0084557,0.00060436,-0.00012562,-0.00113918,0.00008998,0.00004141,-0.00 030498,-0.00091128,-0.00019013,0.00116851,0.00066811,0.00130822,0.0002 9002,0.00094066,-0.00123264,-0.00021769,0.00003489,0.00001145,0.000042 53,-0.00016123,0.00020861,-0.00051131,0.00000816,0.00000780,0.00004901 ,-0.00035686,-0.00006696,0.00013456,0.00001459,0.00003574,-0.00001143, -0.00003804,0.00002275,-0.00004021,-0.00006607,-0.00004247,-0.00008761 ,-0.00001230,0.00000533,0.00001046,-0.00270185,0.00232598,0.00455925,0 .00169980,-0.00144947,-0.00075129,0.01110767,-0.00982920,0.01199896,0. 10808592,-0.17445224,-0.09924740,-0.00012235,-0.02425842,0.00691390,-0 .00009192,-0.00021346,-0.00062923,0.00072675,-0.00095434,-0.00036476,- 0.11835124,0.21086653,0.07820071,-0.00238434,-0.00025513,0.00186753,0. 00018563,-0.00002299,-0.00028981,0.00005925,0.00002838,0.00019177,-0.0 0204356,-0.00089182,-0.00056912,0.00134167,0.00160312,0.00048505,0.001 32230,-0.00224609,0.00018359,-0.00052331,-0.00050849,0.00051823,-0.000 10864,0.00002425,0.00000249,-0.00003990,0.00008366,-0.00002084,0.00003 730,0.00023258,0.00002109,0.00013911,-0.00026784,-0.00023605,0.0001600 4,-0.00004497,-0.00021002,0.00024250,0.00016355,-0.00017009,0.00011898 ,-0.00010677,-0.00005241,-0.25554914,-0.38260491,-0.03020955,-0.027912 39,-0.04659446,-0.00050710,-0.00461824,0.00283434,-0.00149928,-0.00455 946,0.00122138,0.00155759,0.02100972,0.00536611,-0.00073532,0.00014159 ,-0.00054654,0.00042440,0.00070583,-0.00091872,0.00031947,0.00134843,0 .00155874,-0.00008070,0.27092522,-0.00240683,0.00018266,0.00202784,0.0 0006996,0.00002088,-0.00027883,-0.00022550,0.00022860,0.00070276,-0.00 243371,-0.00122257,-0.00111103,0.00141634,0.00257015,0.00106156,0.0016 8145,-0.00219785,-0.00029388,-0.00023369,-0.00104169,0.00087962,0.0000 3027,0.00012100,-0.00030469,-0.00011648,0.00011774,-0.00000800,0.00014 887,0.00022586,-0.00012085,-0.00055164,-0.00095063,0.00061680,0.000244 10,-0.00015777,-0.00015039,0.00021467,0.00021545,-0.00017181,0.0001069 2,-0.00015121,-0.00005225,-0.40722687,-0.79545806,-0.05783763,-0.02915 875,-0.02944517,-0.00213499,-0.00406520,0.00460265,-0.00120914,0.02154 410,0.01596508,0.00001317,0.00043320,-0.12823811,-0.02234085,-0.000290 07,-0.00153087,-0.00013641,-0.00006941,-0.00026643,0.00074536,-0.00100 376,-0.00896368,-0.00144468,0.42188921,0.94537433,-0.00178026,-0.00019 009,0.00191672,0.00011756,0.00007580,-0.00041323,0.00054562,0.00062619 ,-0.00084806,-0.00199617,-0.00018511,0.00065719,0.00142004,0.00222782, 0.00058059,0.00133965,-0.00212336,-0.00026190,-0.00024195,-0.00039579, -0.00028263,0.00004901,0.00001716,-0.00006680,-0.00005282,0.00003068,0 .00000588,0.00006824,0.00004543,-0.00006575,-0.00057194,-0.00032334,0. 00037086,0.00001103,0.00001553,-0.00012402,0.00003308,0.00006298,-0.00 010664,0.00004550,-0.00007598,0.00002865,-0.03344132,-0.05940729,-0.05 779007,0.00150059,-0.00370547,0.01475173,0.00035427,0.00335900,-0.0006 4478,0.00478328,0.00150155,0.00372558,-0.00115890,-0.02266661,0.007582 36,0.00062191,0.00058539,-0.00007919,-0.00014061,0.00034195,-0.0002997 2,-0.00051438,-0.00136306,-0.00091253,0.02900843,0.08154794,0.03227140 ||-0.00000856,-0.00000520,0.00004556,0.00000468,-0.00001266,-0.0000028 5,-0.00001666,0.00001381,0.00002604,0.00002541,-0.00003392,0.00002083, -0.00000188,-0.00000964,0.00000102,-0.00000430,0.00000253,0.00000011,0 .00000318,0.00000342,-0.00000171,0.00000046,-0.00000215,0.00000392,-0. 00000817,0.00000555,-0.00000050,0.00000809,0.00001087,-0.00002522,0.00 001304,-0.00000013,-0.00002980,-0.00000152,-0.00000232,-0.00001395,-0. 00000095,0.00000243,0.00000095,-0.00000676,0.00000736,0.00000099,0.000 00501,0.00001188,-0.00000877,-0.00003473,0.00001699,-0.00001620,0.0000 1047,-0.00001293,-0.00002694,0.00000484,-0.00000832,0.00000111,0.00001 542,-0.00000914,-0.00000251,-0.00000359,0.00001463,0.00003291,-0.00000 321,-0.00000066,0.00000818,-0.00000049,-0.00000107,-0.00000857,0.00000 022,0.00000867,-0.00000460|||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 15:19:44 2015.