Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2760. 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 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\End o\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.18346 -1.05119 -0.08063 O 2.94489 0.06293 0.28562 C 2.22073 1.2345 0.03837 C 0.9031 0.91933 -0.62596 C 0.83838 -0.63262 -0.63872 H 0.92989 1.34123 -1.66549 H 0.80407 -0.86922 -1.71151 O 2.71504 -2.13561 0.08998 O 2.77467 2.27462 0.35304 C -0.94834 0.73667 1.34572 C -1.12223 1.28307 -0.0508 C -1.07376 -1.30923 0.08845 C -0.83324 -0.607 1.42654 H -1.00359 -2.41955 0.13808 H -1.23017 2.39331 -0.0582 C -2.47123 -0.80939 -0.29947 C -2.28529 0.60016 -0.83889 H -2.04043 0.57734 -1.92992 H -3.21797 1.20613 -0.72294 H -0.8698 1.43336 2.18539 H -0.63136 -1.19248 2.32586 H -2.89042 -1.43997 -1.05548 H -3.10758 -0.79287 0.56058 Add virtual bond connecting atoms C11 and C4 Dist= 4.04D+00. Add virtual bond connecting atoms C12 and C5 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3983 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5152 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2197 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3993 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5089 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.2197 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5533 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.1222 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.1366 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0991 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.1547 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5097 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.351 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.1155 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.5621 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5302 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1136 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.534 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.0919 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5206 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.07 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.07 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.1184 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.1183 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.0862 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 115.7499 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 133.1581 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.8163 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 110.7823 calculate D2E/DX2 analytically ! ! A6 A(2,3,9) 115.68 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 133.4945 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 104.3998 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 107.9662 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 132.3517 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 111.6542 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 97.6318 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 102.0044 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 103.6495 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 109.1319 calculate D2E/DX2 analytically ! ! A16 A(1,5,12) 125.2205 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 102.9673 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 110.3606 calculate D2E/DX2 analytically ! ! A19 A(7,5,12) 103.5388 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 115.1582 calculate D2E/DX2 analytically ! ! A21 A(11,10,20) 119.1983 calculate D2E/DX2 analytically ! ! A22 A(13,10,20) 125.5489 calculate D2E/DX2 analytically ! ! A23 A(4,11,10) 94.4861 calculate D2E/DX2 analytically ! ! A24 A(4,11,15) 105.0331 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 119.7052 calculate D2E/DX2 analytically ! ! A26 A(10,11,15) 112.1791 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 113.2183 calculate D2E/DX2 analytically ! ! A28 A(15,11,17) 111.0832 calculate D2E/DX2 analytically ! ! A29 A(5,12,13) 90.6599 calculate D2E/DX2 analytically ! ! A30 A(5,12,14) 105.7947 calculate D2E/DX2 analytically ! ! A31 A(5,12,16) 128.3717 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 114.1219 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 102.4037 calculate D2E/DX2 analytically ! ! A34 A(14,12,16) 113.1746 calculate D2E/DX2 analytically ! ! A35 A(10,13,12) 112.9993 calculate D2E/DX2 analytically ! ! A36 A(10,13,21) 126.7481 calculate D2E/DX2 analytically ! ! A37 A(12,13,21) 120.2121 calculate D2E/DX2 analytically ! ! A38 A(12,16,17) 106.2803 calculate D2E/DX2 analytically ! ! A39 A(12,16,22) 110.0928 calculate D2E/DX2 analytically ! ! A40 A(12,16,23) 110.0928 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 110.0928 calculate D2E/DX2 analytically ! ! A42 A(17,16,23) 110.0928 calculate D2E/DX2 analytically ! ! A43 A(22,16,23) 110.1221 calculate D2E/DX2 analytically ! ! A44 A(11,17,16) 108.5004 calculate D2E/DX2 analytically ! ! A45 A(11,17,18) 109.7595 calculate D2E/DX2 analytically ! ! A46 A(11,17,19) 109.3765 calculate D2E/DX2 analytically ! ! A47 A(16,17,18) 110.7265 calculate D2E/DX2 analytically ! ! A48 A(16,17,19) 111.3166 calculate D2E/DX2 analytically ! ! A49 A(18,17,19) 107.1458 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.7186 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) 179.9655 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 2.5358 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 111.7232 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,12) -125.0322 calculate D2E/DX2 analytically ! ! D6 D(8,1,5,4) -176.5343 calculate D2E/DX2 analytically ! ! D7 D(8,1,5,7) -67.3469 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,12) 55.8977 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -3.8859 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 178.1802 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 5.2892 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -113.642 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) 120.0976 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,5) -177.2778 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,6) 63.791 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,11) -62.4695 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -4.5034 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -118.2074 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,12) 131.8124 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 111.893 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) -1.8111 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,12) -111.7912 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) -141.9078 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) 104.3882 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -5.592 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,10) -48.8356 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) 65.5675 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -168.838 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,10) 68.6587 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) -176.9383 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) -51.3437 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,10) -177.1919 calculate D2E/DX2 analytically ! ! D33 D(6,4,11,15) -62.7888 calculate D2E/DX2 analytically ! ! D34 D(6,4,11,17) 62.8057 calculate D2E/DX2 analytically ! ! D35 D(1,5,12,13) 65.2891 calculate D2E/DX2 analytically ! ! D36 D(1,5,12,14) -50.0517 calculate D2E/DX2 analytically ! ! D37 D(1,5,12,16) 171.7353 calculate D2E/DX2 analytically ! ! D38 D(4,5,12,13) -59.4682 calculate D2E/DX2 analytically ! ! D39 D(4,5,12,14) -174.809 calculate D2E/DX2 analytically ! ! D40 D(4,5,12,16) 46.978 calculate D2E/DX2 analytically ! ! D41 D(7,5,12,13) -169.0743 calculate D2E/DX2 analytically ! ! D42 D(7,5,12,14) 75.5849 calculate D2E/DX2 analytically ! ! D43 D(7,5,12,16) -62.6281 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,4) -72.7742 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,15) 178.9888 calculate D2E/DX2 analytically ! ! D46 D(13,10,11,17) 52.2919 calculate D2E/DX2 analytically ! ! D47 D(20,10,11,4) 103.8853 calculate D2E/DX2 analytically ! ! D48 D(20,10,11,15) -4.3517 calculate D2E/DX2 analytically ! ! D49 D(20,10,11,17) -131.0486 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,12) -6.963 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,21) 175.3676 calculate D2E/DX2 analytically ! ! D52 D(20,10,13,12) 176.6213 calculate D2E/DX2 analytically ! ! D53 D(20,10,13,21) -1.0481 calculate D2E/DX2 analytically ! ! D54 D(4,11,17,16) 82.7717 calculate D2E/DX2 analytically ! ! D55 D(4,11,17,18) -38.3422 calculate D2E/DX2 analytically ! ! D56 D(4,11,17,19) -155.6257 calculate D2E/DX2 analytically ! ! D57 D(10,11,17,16) -27.2712 calculate D2E/DX2 analytically ! ! D58 D(10,11,17,18) -148.3851 calculate D2E/DX2 analytically ! ! D59 D(10,11,17,19) 94.3314 calculate D2E/DX2 analytically ! ! D60 D(15,11,17,16) -154.5451 calculate D2E/DX2 analytically ! ! D61 D(15,11,17,18) 84.341 calculate D2E/DX2 analytically ! ! D62 D(15,11,17,19) -32.9425 calculate D2E/DX2 analytically ! ! D63 D(5,12,13,10) 73.5022 calculate D2E/DX2 analytically ! ! D64 D(5,12,13,21) -108.6587 calculate D2E/DX2 analytically ! ! D65 D(14,12,13,10) -178.8353 calculate D2E/DX2 analytically ! ! D66 D(14,12,13,21) -0.9961 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,10) -56.1535 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,21) 121.6857 calculate D2E/DX2 analytically ! ! D69 D(5,12,16,17) -22.8869 calculate D2E/DX2 analytically ! ! D70 D(5,12,16,22) 96.3169 calculate D2E/DX2 analytically ! ! D71 D(5,12,16,23) -142.0908 calculate D2E/DX2 analytically ! ! D72 D(13,12,16,17) 78.018 calculate D2E/DX2 analytically ! ! D73 D(13,12,16,22) -162.7781 calculate D2E/DX2 analytically ! ! D74 D(13,12,16,23) -41.1859 calculate D2E/DX2 analytically ! ! D75 D(14,12,16,17) -158.6615 calculate D2E/DX2 analytically ! ! D76 D(14,12,16,22) -39.4576 calculate D2E/DX2 analytically ! ! D77 D(14,12,16,23) 82.1347 calculate D2E/DX2 analytically ! ! D78 D(12,16,17,11) -34.2593 calculate D2E/DX2 analytically ! ! D79 D(12,16,17,18) 86.2567 calculate D2E/DX2 analytically ! ! D80 D(12,16,17,19) -154.6647 calculate D2E/DX2 analytically ! ! D81 D(22,16,17,11) -153.4632 calculate D2E/DX2 analytically ! ! D82 D(22,16,17,18) -32.9472 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,19) 86.1314 calculate D2E/DX2 analytically ! ! D84 D(23,16,17,11) 84.9446 calculate D2E/DX2 analytically ! ! D85 D(23,16,17,18) -154.5395 calculate D2E/DX2 analytically ! ! D86 D(23,16,17,19) -35.4608 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183463 -1.051190 -0.080631 2 8 0 2.944892 0.062928 0.285621 3 6 0 2.220732 1.234500 0.038366 4 6 0 0.903095 0.919325 -0.625960 5 6 0 0.838377 -0.632620 -0.638723 6 1 0 0.929886 1.341230 -1.665492 7 1 0 0.804072 -0.869223 -1.711512 8 8 0 2.715035 -2.135610 0.089985 9 8 0 2.774674 2.274622 0.353041 10 6 0 -0.948338 0.736672 1.345720 11 6 0 -1.122228 1.283065 -0.050802 12 6 0 -1.073762 -1.309226 0.088452 13 6 0 -0.833237 -0.606997 1.426541 14 1 0 -1.003586 -2.419554 0.138075 15 1 0 -1.230165 2.393311 -0.058195 16 6 0 -2.471232 -0.809387 -0.299474 17 6 0 -2.285285 0.600161 -0.838892 18 1 0 -2.040431 0.577344 -1.929915 19 1 0 -3.217965 1.206131 -0.722940 20 1 0 -0.869800 1.433362 2.185388 21 1 0 -0.631359 -1.192484 2.325863 22 1 0 -2.890422 -1.439966 -1.055483 23 1 0 -3.107578 -0.792871 0.560579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398275 0.000000 3 C 2.289089 1.399330 0.000000 4 C 2.412396 2.394437 1.508917 0.000000 5 C 1.515231 2.403249 2.419812 1.553346 0.000000 6 H 3.131599 3.082393 2.140282 1.122207 2.226817 7 H 2.143736 3.072549 3.081339 2.094548 1.099106 8 O 1.219691 2.219161 3.406559 3.623304 2.512337 9 O 3.405676 2.219259 1.219724 2.509598 3.631101 10 C 3.878029 4.090841 3.464104 2.710847 3.000888 11 C 4.046879 4.259505 3.344502 2.136597 2.803475 12 C 3.271802 4.251031 4.162541 3.063460 2.154729 13 C 3.401376 4.003094 3.826862 3.091484 2.657116 14 H 3.475275 4.666366 4.874247 3.920114 2.681302 15 H 4.849531 4.793746 3.641546 2.654391 3.711083 16 C 4.666107 5.517035 5.128951 3.805407 3.331644 17 C 4.824068 5.376607 4.634238 3.211382 3.364087 18 H 4.890118 5.479660 4.739567 3.237529 3.379161 19 H 5.889269 6.348616 5.491796 4.132167 4.454437 20 H 4.542054 4.476503 3.768374 3.363193 3.893810 21 H 3.705996 4.304442 4.388316 3.940501 3.355942 22 H 5.181293 6.173180 5.871387 4.487931 3.837896 23 H 5.336010 6.118856 5.724844 4.519402 4.127296 6 7 8 9 10 6 H 0.000000 7 H 2.214509 0.000000 8 O 4.284492 2.915632 0.000000 9 O 2.889453 4.246106 4.418473 0.000000 10 C 3.600086 3.872533 4.821533 4.148677 0.000000 11 C 2.611854 3.331806 5.141182 4.041302 1.509655 12 C 3.757106 2.638131 3.877873 5.265400 2.404611 13 C 4.057692 3.549214 4.088187 4.740586 1.351009 14 H 4.597246 3.015316 3.729756 6.029656 3.379826 15 H 2.890692 4.185177 6.008135 4.027647 2.189716 16 C 4.249561 3.567219 5.367301 6.120165 2.723264 17 C 3.401438 3.530536 5.774986 5.461475 2.564877 18 H 3.078348 3.198665 5.835630 5.592663 3.456564 19 H 4.255741 4.632618 6.857738 6.181516 3.106598 20 H 4.251663 4.825927 5.475337 4.165022 1.093886 21 H 4.978766 4.297134 4.133642 5.245371 2.186961 22 H 4.764654 3.795447 5.763434 6.919207 3.778256 23 H 5.080443 4.524294 5.993933 6.637280 2.760121 11 12 13 14 15 11 C 0.000000 12 C 2.596481 0.000000 13 C 2.416277 1.530183 0.000000 14 H 3.709331 1.113650 2.230365 0.000000 15 H 1.115505 3.708739 3.371030 4.822191 0.000000 16 C 2.502000 1.534030 2.388120 2.222177 3.443216 17 C 1.562096 2.444077 2.949214 3.422849 2.222196 18 H 2.207307 2.927012 3.758428 3.785899 2.730861 19 H 2.202227 3.403378 3.687090 4.334791 2.408865 20 H 2.255406 3.458400 2.177212 4.365129 2.466785 21 H 3.466674 2.283716 1.091939 2.535877 4.347439 22 H 3.398646 2.150799 3.329608 2.438098 4.294770 23 H 2.936820 2.150799 2.440711 2.692841 3.749576 16 17 18 19 20 16 C 0.000000 17 C 1.520649 0.000000 18 H 2.183335 1.118394 0.000000 19 H 2.190718 1.118274 1.799652 0.000000 20 H 3.710667 3.441525 4.363355 3.744848 0.000000 21 H 3.228667 3.995588 4.819691 4.662519 2.640389 22 H 1.070000 2.138977 2.357257 2.686950 4.779349 23 H 1.070000 2.138977 3.036256 2.378154 3.550179 21 22 23 21 H 0.000000 22 H 4.074078 0.000000 23 H 3.067178 1.754293 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 -1.704279 1.190507 -0.189679 2 8 0 -2.535859 0.118612 0.148980 3 6 0 -1.870327 -1.090098 -0.083853 4 6 0 -0.518941 -0.845422 -0.708931 5 6 0 -0.368803 0.700649 -0.711663 6 1 0 -0.539146 -1.261349 -1.751018 7 1 0 -0.290937 0.938990 -1.781787 8 8 0 -2.180187 2.301887 -0.028460 9 8 0 -2.489283 -2.099333 0.209515 10 6 0 1.282655 -0.772226 1.315318 11 6 0 1.466110 -1.322166 -0.078585 12 6 0 1.556039 1.268331 0.072924 13 6 0 1.239214 0.575431 1.399940 14 1 0 1.545521 2.380646 0.126401 15 1 0 1.513115 -2.436633 -0.088781 16 6 0 2.934477 0.693814 -0.277911 17 6 0 2.686930 -0.701356 -0.829811 18 1 0 2.474959 -0.661050 -1.927194 19 1 0 3.581252 -1.358145 -0.690698 20 1 0 1.142046 -1.466655 2.148736 21 1 0 1.044171 1.167792 2.296264 22 1 0 3.409068 1.303181 -1.018407 23 1 0 3.544133 0.639120 0.599716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3454356 0.6469600 0.5165055 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.7738321493 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) = 0.629318286196E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.63D-04 Max=7.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.33D-04 Max=1.71D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.72D-05 Max=3.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.89D-06 Max=6.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.44D-07 Max=8.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=1.58D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.16D-08 Max=2.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.52969 -1.44572 -1.43849 -1.36357 -1.21225 Alpha occ. eigenvalues -- -1.17467 -1.12712 -0.96954 -0.87895 -0.86161 Alpha occ. eigenvalues -- -0.82649 -0.78282 -0.68253 -0.66258 -0.65437 Alpha occ. eigenvalues -- -0.63644 -0.62814 -0.59721 -0.57348 -0.55728 Alpha occ. eigenvalues -- -0.54906 -0.53751 -0.52521 -0.51281 -0.50641 Alpha occ. eigenvalues -- -0.48710 -0.47354 -0.45042 -0.44885 -0.43332 Alpha occ. eigenvalues -- -0.42272 -0.41838 -0.36680 -0.36058 Alpha virt. eigenvalues -- -0.02876 -0.02593 0.02665 0.04409 0.05737 Alpha virt. eigenvalues -- 0.07155 0.10697 0.10782 0.11280 0.11534 Alpha virt. eigenvalues -- 0.11587 0.12020 0.12540 0.12756 0.13339 Alpha virt. eigenvalues -- 0.13981 0.14306 0.14778 0.14949 0.15440 Alpha virt. eigenvalues -- 0.15680 0.15861 0.16303 0.17716 0.19255 Alpha virt. eigenvalues -- 0.20119 0.23188 0.23597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.686445 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.249557 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.682423 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.218687 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.186268 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869466 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.881440 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.262466 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.261901 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.178443 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.998928 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.007060 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.170015 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.874753 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.886005 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.145498 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.153429 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900677 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892578 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.850287 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.848409 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906809 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.888454 Mulliken charges: 1 1 C 0.313555 2 O -0.249557 3 C 0.317577 4 C -0.218687 5 C -0.186268 6 H 0.130534 7 H 0.118560 8 O -0.262466 9 O -0.261901 10 C -0.178443 11 C 0.001072 12 C -0.007060 13 C -0.170015 14 H 0.125247 15 H 0.113995 16 C -0.145498 17 C -0.153429 18 H 0.099323 19 H 0.107422 20 H 0.149713 21 H 0.151591 22 H 0.093191 23 H 0.111546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.313555 2 O -0.249557 3 C 0.317577 4 C -0.088153 5 C -0.067708 8 O -0.262466 9 O -0.261901 10 C -0.028730 11 C 0.115068 12 C 0.118187 13 C -0.018425 16 C 0.059239 17 C 0.053315 APT charges: 1 1 C 0.313555 2 O -0.249557 3 C 0.317577 4 C -0.218687 5 C -0.186268 6 H 0.130534 7 H 0.118560 8 O -0.262466 9 O -0.261901 10 C -0.178443 11 C 0.001072 12 C -0.007060 13 C -0.170015 14 H 0.125247 15 H 0.113995 16 C -0.145498 17 C -0.153429 18 H 0.099323 19 H 0.107422 20 H 0.149713 21 H 0.151591 22 H 0.093191 23 H 0.111546 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.313555 2 O -0.249557 3 C 0.317577 4 C -0.088153 5 C -0.067708 8 O -0.262466 9 O -0.261901 10 C -0.028730 11 C 0.115068 12 C 0.118187 13 C -0.018425 16 C 0.059239 17 C 0.053315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.1567 Y= -0.3732 Z= -1.5278 Tot= 7.3274 N-N= 4.517738321493D+02 E-N=-8.066809666884D+02 KE=-4.654950176329D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.995 2.720 99.061 4.341 0.799 50.269 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 -0.031288563 -0.004128724 0.010153065 2 8 -0.002807251 -0.000183458 -0.002296866 3 6 -0.029359896 0.004667500 0.008214389 4 6 -0.045397077 -0.043205160 -0.005648198 5 6 -0.024500668 0.041438519 -0.011253546 6 1 -0.010649231 0.002105837 0.012436252 7 1 -0.011385162 -0.019808928 -0.002971973 8 8 0.001568174 -0.001619201 -0.000713908 9 8 0.001566374 0.001289677 -0.000475186 10 6 0.000240943 0.004552206 -0.037690941 11 6 0.015583881 -0.000185938 0.035330704 12 6 0.038218852 0.012672727 0.070620282 13 6 -0.003048935 -0.012250130 -0.036348191 14 1 0.010345299 0.009948836 -0.010014024 15 1 0.011021684 -0.007492802 -0.007557217 16 6 0.063572228 0.022416104 -0.039409477 17 6 0.043119224 0.011779423 0.010148672 18 1 0.001518883 0.000101429 0.000144335 19 1 0.002297704 0.001888142 0.003227696 20 1 0.002438668 0.000407907 -0.000682582 21 1 0.002105091 0.000275128 -0.000472977 22 1 -0.015500173 -0.021391956 -0.024416355 23 1 -0.019660049 -0.003277137 0.029676044 ------------------------------------------------------------------- Cartesian Forces: Max 0.070620282 RMS 0.021415798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075398514 RMS 0.012887500 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 --- -0.03112 -0.00611 0.00145 0.00307 0.00666 Eigenvalues --- 0.00985 0.01132 0.01224 0.01519 0.01828 Eigenvalues --- 0.01961 0.02132 0.02446 0.02660 0.02935 Eigenvalues --- 0.03068 0.03210 0.03651 0.03772 0.03852 Eigenvalues --- 0.03884 0.04117 0.04349 0.04515 0.04748 Eigenvalues --- 0.04843 0.05952 0.06759 0.06913 0.07369 Eigenvalues --- 0.08762 0.09813 0.10298 0.11021 0.11245 Eigenvalues --- 0.13677 0.15281 0.16452 0.17598 0.19876 Eigenvalues --- 0.24695 0.27731 0.28382 0.28963 0.29622 Eigenvalues --- 0.32440 0.32584 0.32895 0.33765 0.34159 Eigenvalues --- 0.35656 0.36616 0.37262 0.37763 0.39019 Eigenvalues --- 0.40137 0.40649 0.41144 0.46044 0.56356 Eigenvalues --- 0.67011 1.18664 1.19449 Eigenvectors required to have negative eigenvalues: R9 R11 A29 A23 D22 1 0.64499 0.60780 -0.10837 -0.10465 0.09600 R7 D64 D47 R17 D24 1 -0.09238 0.08965 -0.08828 -0.08450 -0.08439 RFO step: Lambda0=6.542641134D-02 Lambda=-9.37520367D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.03400087 RMS(Int)= 0.00235585 Iteration 2 RMS(Cart)= 0.00377830 RMS(Int)= 0.00054668 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00054668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64236 -0.00413 0.00000 0.00007 0.00010 2.64246 R2 2.86337 -0.02364 0.00000 -0.01154 -0.01165 2.85172 R3 2.30488 0.00202 0.00000 0.00105 0.00105 2.30593 R4 2.64435 -0.00225 0.00000 0.00752 0.00766 2.65201 R5 2.85144 -0.01948 0.00000 -0.01782 -0.01777 2.83367 R6 2.30494 0.00169 0.00000 0.00085 0.00085 2.30580 R7 2.93540 -0.03037 0.00000 -0.06192 -0.06265 2.87275 R8 2.12066 -0.01098 0.00000 -0.01441 -0.01441 2.10625 R9 4.03758 -0.07540 0.00000 0.22762 0.22738 4.26497 R10 2.07701 0.00752 0.00000 0.00438 0.00438 2.08139 R11 4.07185 -0.07143 0.00000 -0.00718 -0.00730 4.06455 R12 2.85283 -0.03404 0.00000 -0.05565 -0.05489 2.79795 R13 2.55304 0.00552 0.00000 0.01386 0.01439 2.56743 R14 2.06715 -0.00009 0.00000 0.00268 0.00268 2.06983 R15 2.10800 -0.00847 0.00000 -0.00840 -0.00840 2.09959 R16 2.95193 -0.04130 0.00000 -0.04682 -0.04641 2.90552 R17 2.89163 -0.03634 0.00000 -0.04747 -0.04783 2.84380 R18 2.10449 -0.00971 0.00000 -0.00601 -0.00601 2.09848 R19 2.89890 -0.01903 0.00000 -0.01301 -0.01322 2.88567 R20 2.06346 -0.00015 0.00000 0.00219 0.00219 2.06566 R21 2.87361 -0.00094 0.00000 0.00059 0.00067 2.87428 R22 2.02201 0.03593 0.00000 0.02063 0.02063 2.04263 R23 2.02201 0.03549 0.00000 0.02195 0.02195 2.04396 R24 2.11346 0.00019 0.00000 0.00215 0.00215 2.11561 R25 2.11323 -0.00056 0.00000 0.00248 0.00248 2.11572 A1 1.93882 -0.00474 0.00000 -0.00771 -0.00800 1.93082 A2 2.02022 0.00211 0.00000 0.00400 0.00414 2.02436 A3 2.32405 0.00264 0.00000 0.00372 0.00386 2.32791 A4 1.91666 -0.00455 0.00000 -0.00880 -0.00892 1.90773 A5 1.93352 -0.00109 0.00000 -0.00553 -0.00559 1.92792 A6 2.01900 0.00017 0.00000 -0.00246 -0.00246 2.01654 A7 2.32992 0.00091 0.00000 0.00842 0.00842 2.33833 A8 1.82212 0.00079 0.00000 0.01061 0.01052 1.83264 A9 1.88437 0.00889 0.00000 0.03987 0.03870 1.92307 A10 2.30997 -0.01903 0.00000 -0.00379 -0.00334 2.30664 A11 1.94873 0.00223 0.00000 0.02990 0.02873 1.97747 A12 1.70400 0.01042 0.00000 -0.02205 -0.02268 1.68132 A13 1.78031 -0.00135 0.00000 -0.04917 -0.04838 1.73193 A14 1.80902 0.00962 0.00000 0.01234 0.01276 1.82178 A15 1.90471 0.00773 0.00000 0.02430 0.02244 1.92715 A16 2.18551 -0.02273 0.00000 -0.05299 -0.05312 2.13239 A17 1.79712 0.00688 0.00000 0.03164 0.03184 1.82896 A18 1.92615 0.00414 0.00000 0.03663 0.03667 1.96282 A19 1.80709 -0.00038 0.00000 -0.03500 -0.03592 1.77117 A20 2.00989 0.00338 0.00000 0.01232 0.01291 2.02280 A21 2.08040 -0.00214 0.00000 0.00247 0.00212 2.08252 A22 2.19124 -0.00136 0.00000 -0.01556 -0.01588 2.17536 A23 1.64909 0.00114 0.00000 -0.04856 -0.04806 1.60104 A24 1.83317 0.00318 0.00000 -0.02067 -0.01983 1.81335 A25 2.08925 -0.02011 0.00000 -0.04233 -0.04191 2.04734 A26 1.95789 0.00240 0.00000 0.02800 0.02562 1.98352 A27 1.97603 0.00780 0.00000 0.03383 0.03152 2.00755 A28 1.93877 0.00476 0.00000 0.03731 0.03540 1.97417 A29 1.58231 0.00302 0.00000 -0.01420 -0.01357 1.56874 A30 1.84647 0.00035 0.00000 -0.01893 -0.01926 1.82721 A31 2.24051 -0.02169 0.00000 -0.01501 -0.01456 2.22595 A32 1.99180 0.00222 0.00000 0.01046 0.01037 2.00217 A33 1.78728 0.00529 0.00000 0.02405 0.02283 1.81011 A34 1.97527 0.01121 0.00000 0.01569 0.01534 1.99061 A35 1.97221 0.00255 0.00000 0.01167 0.01110 1.98331 A36 2.21217 -0.00133 0.00000 -0.01561 -0.01540 2.19677 A37 2.09810 -0.00113 0.00000 0.00458 0.00480 2.10289 A38 1.85494 0.00359 0.00000 0.01601 0.01579 1.87073 A39 1.92148 -0.00086 0.00000 -0.00135 -0.00126 1.92022 A40 1.92148 -0.00289 0.00000 -0.00844 -0.00851 1.91297 A41 1.92148 0.00504 0.00000 0.00599 0.00603 1.92752 A42 1.92148 -0.00465 0.00000 -0.00960 -0.00954 1.91195 A43 1.92199 -0.00013 0.00000 -0.00213 -0.00216 1.91983 A44 1.89369 0.00271 0.00000 0.00370 0.00406 1.89775 A45 1.91566 -0.00013 0.00000 0.00450 0.00422 1.91989 A46 1.90898 -0.00441 0.00000 -0.00627 -0.00621 1.90277 A47 1.93254 0.00039 0.00000 -0.00083 -0.00090 1.93164 A48 1.94284 -0.00026 0.00000 -0.00128 -0.00144 1.94140 A49 1.87005 0.00157 0.00000 0.00011 0.00018 1.87022 D1 0.01254 0.00338 0.00000 0.01125 0.01139 0.02393 D2 3.14099 0.00427 0.00000 0.01175 0.01214 -3.13006 D3 0.04426 -0.00301 0.00000 -0.01481 -0.01489 0.02937 D4 1.94994 0.01199 0.00000 0.03550 0.03643 1.98637 D5 -2.18222 -0.00024 0.00000 -0.03767 -0.03729 -2.21952 D6 -3.08110 -0.00409 0.00000 -0.01541 -0.01579 -3.09689 D7 -1.17543 0.01091 0.00000 0.03491 0.03553 -1.13990 D8 0.97560 -0.00132 0.00000 -0.03827 -0.03819 0.93740 D9 -0.06782 -0.00201 0.00000 -0.00151 -0.00191 -0.06974 D10 3.10983 -0.00201 0.00000 -0.01197 -0.01230 3.09753 D11 0.09231 0.00012 0.00000 -0.00691 -0.00658 0.08573 D12 -1.98343 -0.00705 0.00000 -0.06565 -0.06594 -2.04936 D13 2.09610 0.00349 0.00000 -0.03130 -0.03165 2.06445 D14 -3.09408 0.00008 0.00000 0.00569 0.00603 -3.08805 D15 1.11336 -0.00709 0.00000 -0.05305 -0.05332 1.06004 D16 -1.09030 0.00345 0.00000 -0.01870 -0.01903 -1.10933 D17 -0.07860 0.00129 0.00000 0.01196 0.01188 -0.06672 D18 -2.06311 -0.01310 0.00000 -0.03053 -0.03021 -2.09332 D19 2.30056 -0.01754 0.00000 -0.01996 -0.01984 2.28073 D20 1.95290 0.01330 0.00000 0.07951 0.07980 2.03270 D21 -0.03161 -0.00109 0.00000 0.03703 0.03771 0.00610 D22 -1.95112 -0.00552 0.00000 0.04759 0.04809 -1.90304 D23 -2.47676 0.01709 0.00000 0.02278 0.02253 -2.45423 D24 1.82192 0.00270 0.00000 -0.01970 -0.01956 1.80236 D25 -0.09760 -0.00173 0.00000 -0.00913 -0.00919 -0.10678 D26 -0.85234 -0.00605 0.00000 0.01119 0.01189 -0.84045 D27 1.14437 -0.00247 0.00000 0.02042 0.02038 1.16475 D28 -2.94678 -0.00797 0.00000 0.02171 0.02129 -2.92549 D29 1.19832 -0.00535 0.00000 0.00044 0.00085 1.19917 D30 -3.08816 -0.00177 0.00000 0.00966 0.00934 -3.07882 D31 -0.89612 -0.00727 0.00000 0.01095 0.01025 -0.88587 D32 -3.09258 -0.00028 0.00000 0.01348 0.01418 -3.07841 D33 -1.09587 0.00330 0.00000 0.02270 0.02267 -1.07320 D34 1.09617 -0.00220 0.00000 0.02399 0.02358 1.11975 D35 1.13951 0.00266 0.00000 0.02580 0.02548 1.16499 D36 -0.87357 -0.00069 0.00000 0.02213 0.02136 -0.85220 D37 2.99735 0.00670 0.00000 0.04159 0.04035 3.03770 D38 -1.03792 0.00457 0.00000 0.01573 0.01628 -1.02164 D39 -3.05099 0.00122 0.00000 0.01206 0.01217 -3.03882 D40 0.81992 0.00862 0.00000 0.03152 0.03115 0.85108 D41 -2.95090 -0.00466 0.00000 -0.01759 -0.01610 -2.96700 D42 1.31921 -0.00801 0.00000 -0.02127 -0.02021 1.29900 D43 -1.09307 -0.00062 0.00000 -0.00181 -0.00122 -1.09429 D44 -1.27015 0.01003 0.00000 0.01197 0.01192 -1.25823 D45 3.12394 0.00548 0.00000 0.05076 0.05104 -3.10820 D46 0.91267 -0.00951 0.00000 -0.05176 -0.05257 0.86010 D47 1.81314 0.00782 0.00000 -0.00226 -0.00226 1.81088 D48 -0.07595 0.00328 0.00000 0.03654 0.03686 -0.03909 D49 -2.28723 -0.01171 0.00000 -0.06598 -0.06675 -2.35397 D50 -0.12153 0.00076 0.00000 0.01316 0.01292 -0.10861 D51 3.06074 -0.00193 0.00000 -0.00564 -0.00539 3.05535 D52 3.08262 0.00314 0.00000 0.02765 0.02718 3.10980 D53 -0.01829 0.00045 0.00000 0.00884 0.00887 -0.00942 D54 1.44464 0.00241 0.00000 -0.02336 -0.02332 1.42132 D55 -0.66920 0.00033 0.00000 -0.02737 -0.02735 -0.69654 D56 -2.71618 0.00108 0.00000 -0.02645 -0.02636 -2.74254 D57 -0.47597 0.00830 0.00000 0.04350 0.04423 -0.43175 D58 -2.58981 0.00622 0.00000 0.03948 0.04020 -2.54961 D59 1.64639 0.00697 0.00000 0.04041 0.04119 1.68758 D60 -2.69732 -0.00526 0.00000 -0.05300 -0.05368 -2.75100 D61 1.47203 -0.00734 0.00000 -0.05701 -0.05771 1.41432 D62 -0.57495 -0.00658 0.00000 -0.05609 -0.05672 -0.63168 D63 1.28285 -0.00933 0.00000 0.02076 0.02123 1.30409 D64 -1.89645 -0.00685 0.00000 0.03765 0.03791 -1.85854 D65 -3.12126 -0.00716 0.00000 -0.00530 -0.00507 -3.12634 D66 -0.01739 -0.00468 0.00000 0.01160 0.01160 -0.00578 D67 -0.98006 0.01135 0.00000 0.03585 0.03611 -0.94396 D68 2.12382 0.01383 0.00000 0.05275 0.05278 2.17660 D69 -0.39945 -0.01334 0.00000 -0.03778 -0.03783 -0.43729 D70 1.68105 -0.00570 0.00000 -0.02204 -0.02195 1.65909 D71 -2.47995 -0.00832 0.00000 -0.03110 -0.03097 -2.51092 D72 1.36167 -0.01300 0.00000 -0.04190 -0.04229 1.31938 D73 -2.84101 -0.00537 0.00000 -0.02616 -0.02641 -2.86742 D74 -0.71883 -0.00798 0.00000 -0.03522 -0.03542 -0.75425 D75 -2.76917 -0.00072 0.00000 -0.00484 -0.00484 -2.77401 D76 -0.68867 0.00692 0.00000 0.01090 0.01104 -0.67763 D77 1.43352 0.00430 0.00000 0.00184 0.00202 1.43554 D78 -0.59794 0.00008 0.00000 -0.00485 -0.00443 -0.60237 D79 1.50546 0.00188 0.00000 0.00254 0.00282 1.50828 D80 -2.69941 0.00394 0.00000 0.00130 0.00152 -2.69789 D81 -2.67844 -0.00370 0.00000 -0.01579 -0.01565 -2.69409 D82 -0.57504 -0.00190 0.00000 -0.00841 -0.00840 -0.58344 D83 1.50328 0.00016 0.00000 -0.00964 -0.00970 1.49358 D84 1.48256 -0.00379 0.00000 -0.01078 -0.01064 1.47193 D85 -2.69722 -0.00199 0.00000 -0.00339 -0.00338 -2.70061 D86 -0.61891 0.00007 0.00000 -0.00463 -0.00468 -0.62359 Item Value Threshold Converged? Maximum Force 0.075399 0.000450 NO RMS Force 0.012887 0.000300 NO Maximum Displacement 0.154194 0.001800 NO RMS Displacement 0.035287 0.001200 NO Predicted change in Energy=-7.961850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148059 -1.065312 -0.059217 2 8 0 2.942602 0.027094 0.302278 3 6 0 2.247237 1.215923 0.032777 4 6 0 0.938740 0.917733 -0.636142 5 6 0 0.836890 -0.599029 -0.642908 6 1 0 0.917634 1.365578 -1.656573 7 1 0 0.771841 -0.871744 -1.708053 8 8 0 2.633440 -2.167591 0.136698 9 8 0 2.820721 2.244643 0.351652 10 6 0 -0.959982 0.755564 1.327668 11 6 0 -1.198562 1.308015 -0.025139 12 6 0 -1.058557 -1.298665 0.094663 13 6 0 -0.807828 -0.592587 1.399745 14 1 0 -0.953946 -2.403391 0.136858 15 1 0 -1.283929 2.415600 -0.045527 16 6 0 -2.449939 -0.820390 -0.314160 17 6 0 -2.302297 0.602713 -0.830332 18 1 0 -2.041767 0.603231 -1.919126 19 1 0 -3.257780 1.175569 -0.719121 20 1 0 -0.849437 1.440759 2.175008 21 1 0 -0.550786 -1.160994 2.297358 22 1 0 -2.849877 -1.462398 -1.086335 23 1 0 -3.103635 -0.826797 0.547541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398331 0.000000 3 C 2.285242 1.403381 0.000000 4 C 2.393274 2.385233 1.499512 0.000000 5 C 1.509065 2.391533 2.395762 1.520193 0.000000 6 H 3.158278 3.119157 2.155028 1.114581 2.212175 7 H 2.156410 3.092175 3.092837 2.092625 1.101426 8 O 1.220245 2.222531 3.407069 3.603959 2.509136 9 O 3.402512 2.221444 1.220176 2.505650 3.607104 10 C 3.859917 4.100275 3.489259 2.736420 2.991127 11 C 4.102890 4.347091 3.447516 2.256923 2.856837 12 C 3.218776 4.220192 4.153945 3.071757 2.150865 13 C 3.330061 3.956534 3.804304 3.078376 2.622511 14 H 3.383982 4.595401 4.832995 3.899956 2.659107 15 H 4.888299 4.867185 3.730213 2.744574 3.733996 16 C 4.611568 5.493426 5.131316 3.822027 3.310637 17 C 4.814831 5.396584 4.671108 3.262096 3.366572 18 H 4.878313 5.487304 4.751934 3.260120 3.370583 19 H 5.888982 6.388035 5.556275 4.205252 4.463331 20 H 4.500792 4.459274 3.772148 3.372491 3.865887 21 H 3.584183 4.194718 4.313583 3.891685 3.299487 22 H 5.117813 6.140004 5.865696 4.496812 3.812386 23 H 5.292006 6.111159 5.750611 4.559088 4.122716 6 7 8 9 10 6 H 0.000000 7 H 2.242659 0.000000 8 O 4.317766 2.923675 0.000000 9 O 2.903010 4.260535 4.421435 0.000000 10 C 3.578163 3.855249 4.782879 4.178957 0.000000 11 C 2.672672 3.386154 5.175931 4.144138 1.480611 12 C 3.751047 2.604305 3.793104 5.260216 2.397890 13 C 4.019043 3.497383 3.989768 4.723848 1.358624 14 H 4.574312 2.954315 3.595127 5.991533 3.375954 15 H 2.923165 4.218627 6.031967 4.127363 2.178606 16 C 4.233329 3.510760 5.278159 6.133318 2.720147 17 C 3.410659 3.520617 5.742058 5.508025 2.546004 18 H 3.067272 3.183786 5.810458 5.611992 3.425658 19 H 4.283573 4.626805 6.827563 6.263997 3.105740 20 H 4.220096 4.801497 5.413440 4.176233 1.095307 21 H 4.916645 4.228040 3.977560 5.172156 2.186535 22 H 4.745183 3.721861 5.662144 6.925723 3.783975 23 H 5.082837 4.484310 5.905976 6.676085 2.776277 11 12 13 14 15 11 C 0.000000 12 C 2.613185 0.000000 13 C 2.407333 1.504875 0.000000 14 H 3.722984 1.110470 2.212520 0.000000 15 H 1.111058 3.723737 3.371153 4.833718 0.000000 16 C 2.485877 1.527032 2.384511 2.224253 3.450128 17 C 1.537537 2.453110 2.938610 3.433682 2.222511 18 H 2.189727 2.939262 3.737311 3.801342 2.714660 19 H 2.177047 3.408909 3.690289 4.341578 2.426416 20 H 2.231626 3.446158 2.176525 4.352294 2.463712 21 H 3.451030 2.264652 1.093099 2.524649 4.338045 22 H 3.395316 2.151835 3.332736 2.444631 4.309797 23 H 2.917994 2.147115 2.460048 2.697308 3.765130 16 17 18 19 20 16 C 0.000000 17 C 1.521005 0.000000 18 H 2.183854 1.119531 0.000000 19 H 2.190994 1.119589 1.801741 0.000000 20 H 3.724293 3.441685 4.345692 3.774444 0.000000 21 H 3.246971 3.995110 4.807729 4.678300 2.621694 22 H 1.080916 2.151759 2.369263 2.694457 4.802753 23 H 1.081614 2.141069 3.042531 2.374377 3.587738 21 22 23 21 H 0.000000 22 H 4.101956 0.000000 23 H 3.112970 1.771422 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 -1.676869 1.189892 -0.190179 2 8 0 -2.537582 0.140059 0.145012 3 6 0 -1.894041 -1.083144 -0.098111 4 6 0 -0.549647 -0.853401 -0.721295 5 6 0 -0.371310 0.656285 -0.726886 6 1 0 -0.515564 -1.305146 -1.739654 7 1 0 -0.255492 0.921824 -1.789531 8 8 0 -2.112617 2.315845 -0.013111 9 8 0 -2.529414 -2.080636 0.202121 10 6 0 1.285192 -0.780410 1.307505 11 6 0 1.542659 -1.348679 -0.035249 12 6 0 1.530113 1.262129 0.075466 13 6 0 1.198755 0.573922 1.372085 14 1 0 1.479904 2.370854 0.112229 15 1 0 1.572755 -2.459219 -0.050888 16 6 0 2.909032 0.713093 -0.283656 17 6 0 2.707946 -0.702495 -0.802432 18 1 0 2.485851 -0.693540 -1.899675 19 1 0 3.628883 -1.322324 -0.656945 20 1 0 1.110771 -1.456342 2.151538 21 1 0 0.939540 1.157535 2.259254 22 1 0 3.367504 1.331584 -1.042373 23 1 0 3.531771 0.689480 0.600385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3495512 0.6490330 0.5167665 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1589795666 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001549 0.001896 0.001421 Ang= 0.32 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) = 0.548249150552E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025510659 -0.003990613 0.010332500 2 8 -0.002083230 -0.000226330 -0.001215811 3 6 -0.024189935 0.006100916 0.009149679 4 6 -0.039221333 -0.036873880 -0.005639279 5 6 -0.022241443 0.031203149 -0.015798953 6 1 -0.010483614 0.003968769 0.010941425 7 1 -0.011292468 -0.018221027 -0.000645204 8 8 0.001322232 -0.001138098 -0.000718936 9 8 0.001549873 0.000868230 -0.000808215 10 6 -0.000472344 0.004106163 -0.029769985 11 6 0.014425336 0.001116437 0.032732588 12 6 0.034778561 0.011747243 0.062853459 13 6 -0.003488175 -0.010138555 -0.028437882 14 1 0.008637013 0.007815721 -0.009775390 15 1 0.010357130 -0.005454290 -0.008046230 16 6 0.050967038 0.018113695 -0.036517283 17 6 0.035882302 0.008776300 0.006548735 18 1 0.001050706 0.000128162 -0.000056304 19 1 0.001343265 0.001296366 0.002441232 20 1 0.002960332 0.000266895 -0.000521815 21 1 0.002928647 0.000618990 -0.000411564 22 1 -0.011727185 -0.015845827 -0.018800754 23 1 -0.015492049 -0.004238416 0.022163986 ------------------------------------------------------------------- Cartesian Forces: Max 0.062853459 RMS 0.018206355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065171036 RMS 0.010857518 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 --- -0.03739 -0.00394 0.00145 0.00307 0.00667 Eigenvalues --- 0.00982 0.01131 0.01220 0.01519 0.01827 Eigenvalues --- 0.01968 0.02129 0.02451 0.02657 0.02934 Eigenvalues --- 0.03065 0.03206 0.03655 0.03771 0.03848 Eigenvalues --- 0.03874 0.04118 0.04348 0.04512 0.04765 Eigenvalues --- 0.04838 0.05954 0.06756 0.06912 0.07366 Eigenvalues --- 0.08760 0.09810 0.10296 0.11017 0.11207 Eigenvalues --- 0.13675 0.15272 0.16447 0.17584 0.19866 Eigenvalues --- 0.24701 0.27724 0.28360 0.28965 0.29623 Eigenvalues --- 0.32439 0.32584 0.32895 0.33760 0.34153 Eigenvalues --- 0.35655 0.36617 0.37259 0.37761 0.39015 Eigenvalues --- 0.40137 0.40647 0.41142 0.46040 0.56352 Eigenvalues --- 0.66962 1.18664 1.19448 Eigenvectors required to have negative eigenvalues: R9 R11 A29 A23 D22 1 0.65151 0.58800 -0.10582 -0.10523 0.10437 R7 D64 R17 A19 A13 1 -0.09442 0.09322 -0.08813 -0.08718 -0.08592 RFO step: Lambda0=5.037286109D-02 Lambda=-8.11626857D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.03804836 RMS(Int)= 0.00234071 Iteration 2 RMS(Cart)= 0.00371385 RMS(Int)= 0.00058863 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00058863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64246 -0.00286 0.00000 -0.00084 -0.00082 2.64164 R2 2.85172 -0.01755 0.00000 -0.00740 -0.00753 2.84419 R3 2.30593 0.00144 0.00000 0.00083 0.00083 2.30676 R4 2.65201 -0.00116 0.00000 0.00870 0.00885 2.66086 R5 2.83367 -0.01436 0.00000 -0.01638 -0.01631 2.81736 R6 2.30580 0.00125 0.00000 0.00067 0.00067 2.30647 R7 2.87275 -0.02353 0.00000 -0.05840 -0.05912 2.81363 R8 2.10625 -0.00822 0.00000 -0.01335 -0.01335 2.09290 R9 4.26497 -0.06517 0.00000 0.22656 0.22630 4.49127 R10 2.08139 0.00580 0.00000 0.00339 0.00339 2.08478 R11 4.06455 -0.06253 0.00000 -0.03541 -0.03551 4.02904 R12 2.79795 -0.02605 0.00000 -0.05390 -0.05315 2.74480 R13 2.56743 0.00587 0.00000 0.01679 0.01730 2.58472 R14 2.06983 0.00006 0.00000 0.00275 0.00275 2.07258 R15 2.09959 -0.00609 0.00000 -0.00693 -0.00693 2.09267 R16 2.90552 -0.03051 0.00000 -0.03725 -0.03674 2.86879 R17 2.84380 -0.02753 0.00000 -0.04418 -0.04454 2.79927 R18 2.09848 -0.00733 0.00000 -0.00440 -0.00440 2.09408 R19 2.88567 -0.01433 0.00000 -0.01091 -0.01121 2.87446 R20 2.06566 0.00003 0.00000 0.00217 0.00217 2.06783 R21 2.87428 -0.00058 0.00000 0.00001 0.00012 2.87440 R22 2.04263 0.02718 0.00000 0.01758 0.01758 2.06021 R23 2.04396 0.02705 0.00000 0.01926 0.01926 2.06322 R24 2.11561 0.00030 0.00000 0.00197 0.00197 2.11758 R25 2.11572 -0.00024 0.00000 0.00243 0.00243 2.11815 A1 1.93082 -0.00401 0.00000 -0.00755 -0.00786 1.92296 A2 2.02436 0.00168 0.00000 0.00496 0.00512 2.02948 A3 2.32791 0.00235 0.00000 0.00260 0.00275 2.33067 A4 1.90773 -0.00350 0.00000 -0.00824 -0.00836 1.89937 A5 1.92792 -0.00091 0.00000 -0.00527 -0.00530 1.92262 A6 2.01654 0.00002 0.00000 -0.00313 -0.00315 2.01339 A7 2.33833 0.00089 0.00000 0.00872 0.00870 2.34703 A8 1.83264 0.00046 0.00000 0.01042 0.01025 1.84288 A9 1.92307 0.00759 0.00000 0.04040 0.03906 1.96213 A10 2.30664 -0.01649 0.00000 -0.00336 -0.00285 2.30378 A11 1.97747 0.00283 0.00000 0.03080 0.02937 2.00684 A12 1.68132 0.00879 0.00000 -0.02414 -0.02477 1.65654 A13 1.73193 -0.00179 0.00000 -0.05181 -0.05091 1.68102 A14 1.82178 0.00795 0.00000 0.01138 0.01182 1.83361 A15 1.92715 0.00616 0.00000 0.02244 0.02033 1.94748 A16 2.13239 -0.01986 0.00000 -0.05674 -0.05678 2.07561 A17 1.82896 0.00681 0.00000 0.03437 0.03456 1.86351 A18 1.96282 0.00382 0.00000 0.03982 0.03974 2.00256 A19 1.77117 -0.00127 0.00000 -0.03783 -0.03877 1.73240 A20 2.02280 0.00279 0.00000 0.01345 0.01401 2.03681 A21 2.08252 -0.00147 0.00000 0.00291 0.00256 2.08508 A22 2.17536 -0.00147 0.00000 -0.01732 -0.01761 2.15775 A23 1.60104 0.00174 0.00000 -0.04581 -0.04527 1.55577 A24 1.81335 0.00284 0.00000 -0.01608 -0.01529 1.79805 A25 2.04734 -0.01880 0.00000 -0.05155 -0.05103 1.99631 A26 1.98352 0.00203 0.00000 0.02586 0.02357 2.00709 A27 2.00755 0.00615 0.00000 0.03182 0.02918 2.03673 A28 1.97417 0.00397 0.00000 0.03348 0.03128 2.00545 A29 1.56874 0.00352 0.00000 -0.00661 -0.00579 1.56295 A30 1.82721 0.00011 0.00000 -0.01732 -0.01777 1.80944 A31 2.22595 -0.01971 0.00000 -0.01826 -0.01798 2.20797 A32 2.00217 0.00195 0.00000 0.00843 0.00848 2.01065 A33 1.81011 0.00475 0.00000 0.02389 0.02265 1.83276 A34 1.99061 0.00940 0.00000 0.01192 0.01162 2.00223 A35 1.98331 0.00242 0.00000 0.01136 0.01077 1.99408 A36 2.19677 -0.00164 0.00000 -0.01645 -0.01624 2.18053 A37 2.10289 -0.00072 0.00000 0.00548 0.00568 2.10858 A38 1.87073 0.00324 0.00000 0.01730 0.01693 1.88766 A39 1.92022 -0.00049 0.00000 -0.00067 -0.00054 1.91969 A40 1.91297 -0.00254 0.00000 -0.00943 -0.00948 1.90349 A41 1.92752 0.00426 0.00000 0.00597 0.00602 1.93354 A42 1.91195 -0.00409 0.00000 -0.00986 -0.00974 1.90221 A43 1.91983 -0.00037 0.00000 -0.00305 -0.00311 1.91672 A44 1.89775 0.00263 0.00000 0.00379 0.00425 1.90199 A45 1.91989 -0.00014 0.00000 0.00311 0.00278 1.92266 A46 1.90277 -0.00343 0.00000 -0.00534 -0.00529 1.89748 A47 1.93164 0.00021 0.00000 0.00038 0.00029 1.93194 A48 1.94140 -0.00063 0.00000 -0.00228 -0.00247 1.93894 A49 1.87022 0.00125 0.00000 0.00021 0.00029 1.87051 D1 0.02393 0.00314 0.00000 0.01341 0.01351 0.03744 D2 -3.13006 0.00415 0.00000 0.01420 0.01455 -3.11550 D3 0.02937 -0.00282 0.00000 -0.01774 -0.01780 0.01158 D4 1.98637 0.01167 0.00000 0.03714 0.03803 2.02440 D5 -2.21952 0.00019 0.00000 -0.03948 -0.03912 -2.25864 D6 -3.09689 -0.00405 0.00000 -0.01873 -0.01908 -3.11597 D7 -1.13990 0.01044 0.00000 0.03616 0.03674 -1.10315 D8 0.93740 -0.00104 0.00000 -0.04047 -0.04041 0.89699 D9 -0.06974 -0.00203 0.00000 -0.00254 -0.00297 -0.07271 D10 3.09753 -0.00215 0.00000 -0.01335 -0.01369 3.08384 D11 0.08573 0.00027 0.00000 -0.00779 -0.00744 0.07829 D12 -2.04936 -0.00758 0.00000 -0.07324 -0.07354 -2.12291 D13 2.06445 0.00280 0.00000 -0.03511 -0.03546 2.02899 D14 -3.08805 0.00040 0.00000 0.00544 0.00581 -3.08224 D15 1.06004 -0.00744 0.00000 -0.06000 -0.06029 0.99975 D16 -1.10933 0.00293 0.00000 -0.02187 -0.02221 -1.13154 D17 -0.06672 0.00122 0.00000 0.01434 0.01424 -0.05248 D18 -2.09332 -0.01180 0.00000 -0.02971 -0.02939 -2.12271 D19 2.28073 -0.01556 0.00000 -0.02092 -0.02089 2.25984 D20 2.03270 0.01241 0.00000 0.08798 0.08832 2.12102 D21 0.00610 -0.00061 0.00000 0.04393 0.04469 0.05080 D22 -1.90304 -0.00437 0.00000 0.05271 0.05319 -1.84985 D23 -2.45423 0.01514 0.00000 0.02577 0.02543 -2.42880 D24 1.80236 0.00212 0.00000 -0.01828 -0.01819 1.78416 D25 -0.10678 -0.00164 0.00000 -0.00950 -0.00969 -0.11648 D26 -0.84045 -0.00500 0.00000 0.01276 0.01361 -0.82684 D27 1.16475 -0.00196 0.00000 0.02416 0.02404 1.18879 D28 -2.92549 -0.00713 0.00000 0.02024 0.01979 -2.90570 D29 1.19917 -0.00453 0.00000 0.00026 0.00076 1.19992 D30 -3.07882 -0.00149 0.00000 0.01165 0.01118 -3.06763 D31 -0.88587 -0.00666 0.00000 0.00774 0.00693 -0.87893 D32 -3.07841 0.00008 0.00000 0.01623 0.01710 -3.06130 D33 -1.07320 0.00311 0.00000 0.02763 0.02753 -1.04567 D34 1.11975 -0.00206 0.00000 0.02372 0.02328 1.14303 D35 1.16499 0.00154 0.00000 0.02541 0.02496 1.18995 D36 -0.85220 -0.00152 0.00000 0.02068 0.01983 -0.83237 D37 3.03770 0.00578 0.00000 0.04642 0.04498 3.08268 D38 -1.02164 0.00431 0.00000 0.01980 0.02032 -1.00132 D39 -3.03882 0.00125 0.00000 0.01507 0.01519 -3.02363 D40 0.85108 0.00856 0.00000 0.04081 0.04034 0.89141 D41 -2.96700 -0.00429 0.00000 -0.01497 -0.01339 -2.98039 D42 1.29900 -0.00735 0.00000 -0.01970 -0.01852 1.28048 D43 -1.09429 -0.00004 0.00000 0.00604 0.00663 -1.08766 D44 -1.25823 0.00915 0.00000 0.01657 0.01657 -1.24166 D45 -3.10820 0.00489 0.00000 0.05151 0.05172 -3.05648 D46 0.86010 -0.00951 0.00000 -0.05837 -0.05911 0.80099 D47 1.81088 0.00694 0.00000 0.00197 0.00199 1.81287 D48 -0.03909 0.00269 0.00000 0.03690 0.03714 -0.00195 D49 -2.35397 -0.01171 0.00000 -0.07297 -0.07369 -2.42767 D50 -0.10861 0.00057 0.00000 0.01595 0.01566 -0.09295 D51 3.05535 -0.00213 0.00000 -0.00454 -0.00430 3.05106 D52 3.10980 0.00290 0.00000 0.03039 0.02988 3.13969 D53 -0.00942 0.00019 0.00000 0.00989 0.00993 0.00051 D54 1.42132 0.00234 0.00000 -0.02415 -0.02413 1.39720 D55 -0.69654 0.00051 0.00000 -0.02894 -0.02893 -0.72547 D56 -2.74254 0.00109 0.00000 -0.02785 -0.02777 -2.77030 D57 -0.43175 0.00791 0.00000 0.04643 0.04715 -0.38459 D58 -2.54961 0.00608 0.00000 0.04164 0.04235 -2.50726 D59 1.68758 0.00666 0.00000 0.04272 0.04351 1.73109 D60 -2.75100 -0.00549 0.00000 -0.05930 -0.05997 -2.81097 D61 1.41432 -0.00733 0.00000 -0.06409 -0.06477 1.34955 D62 -0.63168 -0.00674 0.00000 -0.06300 -0.06361 -0.69528 D63 1.30409 -0.00833 0.00000 0.01991 0.02038 1.32447 D64 -1.85854 -0.00580 0.00000 0.03887 0.03911 -1.81943 D65 -3.12634 -0.00627 0.00000 -0.00135 -0.00107 -3.12741 D66 -0.00578 -0.00374 0.00000 0.01760 0.01765 0.01187 D67 -0.94396 0.01030 0.00000 0.03647 0.03670 -0.90726 D68 2.17660 0.01283 0.00000 0.05543 0.05543 2.23203 D69 -0.43729 -0.01286 0.00000 -0.04931 -0.04938 -0.48667 D70 1.65909 -0.00604 0.00000 -0.03210 -0.03202 1.62707 D71 -2.51092 -0.00844 0.00000 -0.04233 -0.04219 -2.55311 D72 1.31938 -0.01202 0.00000 -0.04544 -0.04577 1.27361 D73 -2.86742 -0.00521 0.00000 -0.02823 -0.02841 -2.89584 D74 -0.75425 -0.00760 0.00000 -0.03846 -0.03858 -0.79283 D75 -2.77401 -0.00034 0.00000 -0.01023 -0.01028 -2.78429 D76 -0.67763 0.00647 0.00000 0.00698 0.00708 -0.67055 D77 1.43554 0.00408 0.00000 -0.00325 -0.00309 1.43246 D78 -0.60237 0.00034 0.00000 -0.00255 -0.00207 -0.60444 D79 1.50828 0.00199 0.00000 0.00397 0.00430 1.51258 D80 -2.69789 0.00328 0.00000 0.00301 0.00326 -2.69463 D81 -2.69409 -0.00346 0.00000 -0.01565 -0.01547 -2.70956 D82 -0.58344 -0.00182 0.00000 -0.00913 -0.00910 -0.59254 D83 1.49358 -0.00052 0.00000 -0.01009 -0.01014 1.48343 D84 1.47193 -0.00307 0.00000 -0.00926 -0.00911 1.46282 D85 -2.70061 -0.00142 0.00000 -0.00274 -0.00273 -2.70334 D86 -0.62359 -0.00013 0.00000 -0.00370 -0.00378 -0.62737 Item Value Threshold Converged? Maximum Force 0.065171 0.000450 NO RMS Force 0.010858 0.000300 NO Maximum Displacement 0.178686 0.001800 NO RMS Displacement 0.039284 0.001200 NO Predicted change in Energy=-9.685330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.105369 -1.081366 -0.037792 2 8 0 2.936607 -0.013842 0.313703 3 6 0 2.273529 1.193555 0.021870 4 6 0 0.970698 0.915453 -0.647470 5 6 0 0.828979 -0.566696 -0.647061 6 1 0 0.897809 1.392045 -1.644535 7 1 0 0.728315 -0.877154 -1.700899 8 8 0 2.538883 -2.200334 0.185917 9 8 0 2.870746 2.208606 0.342329 10 6 0 -0.974713 0.777780 1.314923 11 6 0 -1.275103 1.334840 0.007573 12 6 0 -1.033783 -1.284670 0.101523 13 6 0 -0.781504 -0.574858 1.376981 14 1 0 -0.895512 -2.383555 0.137709 15 1 0 -1.342638 2.439658 -0.026061 16 6 0 -2.419089 -0.831876 -0.333967 17 6 0 -2.316435 0.605182 -0.821792 18 1 0 -2.037153 0.636084 -1.906566 19 1 0 -3.297186 1.137688 -0.717264 20 1 0 -0.833489 1.451347 2.168885 21 1 0 -0.470412 -1.123016 2.271479 22 1 0 -2.792620 -1.483036 -1.124561 23 1 0 -3.092458 -0.868314 0.524688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397896 0.000000 3 C 2.281908 1.408065 0.000000 4 C 2.376231 2.377445 1.490881 0.000000 5 C 1.505080 2.381346 2.373326 1.488909 0.000000 6 H 3.187097 3.157200 2.170003 1.107516 2.199172 7 H 2.168849 3.111347 3.105392 2.093300 1.103219 8 O 1.220684 2.226042 3.408197 3.586345 2.507269 9 O 3.399148 2.223608 1.220529 2.502425 3.584690 10 C 3.843587 4.114308 3.520785 2.766688 2.985013 11 C 4.155442 4.432963 3.551473 2.376676 2.910592 12 C 3.148812 4.174210 4.133553 3.069117 2.132077 13 C 3.254561 3.907640 3.781116 3.064253 2.586594 14 H 3.275940 4.509063 4.780372 3.870749 2.625016 15 H 4.928133 4.944395 3.825145 2.839168 3.760282 16 C 4.541000 5.456385 5.123442 3.826500 3.273881 17 C 4.797025 5.409897 4.703798 3.306342 3.361169 18 H 4.858234 5.485461 4.755168 3.272696 3.353766 19 H 5.879922 6.422545 5.619813 4.274235 4.464873 20 H 4.463288 4.449956 3.785458 3.387348 3.842636 21 H 3.459641 4.083006 4.237506 3.840888 3.242805 22 H 5.033160 6.086968 5.843313 4.488087 3.766121 23 H 5.232512 6.092969 5.770437 4.589664 4.103857 6 7 8 9 10 6 H 0.000000 7 H 2.276219 0.000000 8 O 4.353030 2.930706 0.000000 9 O 2.916656 4.276296 4.424178 0.000000 10 C 3.555566 3.838528 4.742275 4.216723 0.000000 11 C 2.730254 3.438820 5.203436 4.250129 1.452485 12 C 3.734244 2.553387 3.689107 5.244647 2.393644 13 C 3.977231 3.441553 3.884041 4.707134 1.367776 14 H 4.543958 2.878635 3.439617 5.942601 3.374336 15 H 2.955767 4.253842 6.053153 4.235765 2.166897 16 C 4.203002 3.431721 5.169569 6.138751 2.719569 17 C 3.409901 3.498664 5.697412 5.552747 2.528944 18 H 3.042062 3.159114 5.776145 5.622973 3.395121 19 H 4.303779 4.607796 6.783644 6.349251 3.106959 20 H 4.188447 4.778742 5.351619 4.198942 1.096762 21 H 4.851055 4.156583 3.816549 5.097516 2.186857 22 H 4.706987 3.618873 5.536858 6.917637 3.790403 23 H 5.073163 4.421722 5.796641 6.712712 2.796237 11 12 13 14 15 11 C 0.000000 12 C 2.632279 0.000000 13 C 2.401222 1.481307 0.000000 14 H 3.739984 1.108140 2.195490 0.000000 15 H 1.107391 3.739290 3.372047 4.846661 0.000000 16 C 2.473865 1.521101 2.382244 2.225191 3.457815 17 C 1.518097 2.463584 2.929695 3.445607 2.224133 18 H 2.175525 2.954398 3.718160 3.821076 2.696577 19 H 2.157098 3.414853 3.694229 4.347202 2.448089 20 H 2.209042 3.435097 2.176079 4.340045 2.460442 21 H 3.437128 2.247717 1.094249 2.514487 4.328061 22 H 3.394850 2.153169 3.335729 2.450159 4.323965 23 H 2.902425 2.142560 2.480530 2.696717 3.782574 16 17 18 19 20 16 C 0.000000 17 C 1.521067 0.000000 18 H 2.184913 1.120574 0.000000 19 H 2.190240 1.120875 1.803809 0.000000 20 H 3.740521 3.443729 4.326980 3.807629 0.000000 21 H 3.266566 3.995347 4.796370 4.694040 2.601864 22 H 1.090217 2.163117 2.381791 2.699754 4.826550 23 H 1.091807 2.141591 3.047602 2.368206 3.631411 21 22 23 21 H 0.000000 22 H 4.129813 0.000000 23 H 3.160898 1.785444 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 -1.644542 1.188964 -0.187874 2 8 0 -2.536327 0.163349 0.139155 3 6 0 -1.917080 -1.075437 -0.114986 4 6 0 -0.577352 -0.862814 -0.733571 5 6 0 -0.369258 0.611465 -0.740514 6 1 0 -0.486179 -1.352747 -1.722634 7 1 0 -0.212699 0.905914 -1.792123 8 8 0 -2.035895 2.328458 0.008256 9 8 0 -2.571667 -2.059396 0.190026 10 6 0 1.292297 -0.791157 1.304525 11 6 0 1.619343 -1.374910 0.015345 12 6 0 1.492498 1.253603 0.076353 13 6 0 1.157783 0.569332 1.346790 14 1 0 1.402445 2.357881 0.097226 15 1 0 1.638419 -2.481936 -0.005784 16 6 0 2.872338 0.734905 -0.298802 17 6 0 2.724745 -0.701249 -0.777678 18 1 0 2.487933 -0.731193 -1.872534 19 1 0 3.675597 -1.275804 -0.628917 20 1 0 1.086912 -1.448649 2.157994 21 1 0 0.836155 1.140284 2.223118 22 1 0 3.306070 1.360332 -1.079374 23 1 0 3.511810 0.750411 0.586002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3530537 0.6524886 0.5182165 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7231057418 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001250 0.001633 0.001436 Ang= 0.29 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) = 0.445889913170E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 -0.020129561 -0.003546766 0.010782935 2 8 -0.001681361 -0.000422389 -0.000224839 3 6 -0.019718203 0.007258531 0.010038637 4 6 -0.028098113 -0.033306608 -0.006969126 5 6 -0.015347472 0.024228725 -0.020624677 6 1 -0.010961107 0.006150431 0.010204603 7 1 -0.011900450 -0.016582499 0.001466118 8 8 0.001102524 -0.000759227 -0.000842695 9 8 0.001571230 0.000495027 -0.001203760 10 6 -0.001078498 0.007247840 -0.024490868 11 6 0.008500807 0.001967956 0.032856576 12 6 0.026517592 0.009994356 0.058273687 13 6 -0.003576673 -0.011484351 -0.023002483 14 1 0.007222160 0.005953722 -0.009555451 15 1 0.009379686 -0.003650578 -0.008364133 16 6 0.040328195 0.014470674 -0.033342513 17 6 0.029507945 0.006034503 0.002925296 18 1 0.000633788 0.000121846 -0.000207808 19 1 0.000689128 0.000789795 0.001730403 20 1 0.003712072 0.000178615 -0.000502392 21 1 0.004018223 0.001008640 -0.000546522 22 1 -0.008597044 -0.011200445 -0.014294978 23 1 -0.012094866 -0.004947798 0.015893991 ------------------------------------------------------------------- Cartesian Forces: Max 0.058273687 RMS 0.015566899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051415483 RMS 0.008852673 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 --- -0.05561 0.00027 0.00145 0.00306 0.00676 Eigenvalues --- 0.00979 0.01131 0.01211 0.01523 0.01823 Eigenvalues --- 0.02001 0.02138 0.02473 0.02652 0.02936 Eigenvalues --- 0.03059 0.03210 0.03660 0.03772 0.03841 Eigenvalues --- 0.03858 0.04121 0.04340 0.04505 0.04815 Eigenvalues --- 0.04840 0.05984 0.06754 0.06910 0.07391 Eigenvalues --- 0.08754 0.09802 0.10289 0.11000 0.11131 Eigenvalues --- 0.13666 0.15246 0.16430 0.17542 0.19834 Eigenvalues --- 0.24698 0.27694 0.28303 0.28964 0.29622 Eigenvalues --- 0.32438 0.32582 0.32892 0.33744 0.34138 Eigenvalues --- 0.35652 0.36615 0.37244 0.37756 0.39001 Eigenvalues --- 0.40137 0.40605 0.41136 0.46032 0.56337 Eigenvalues --- 0.66773 1.18663 1.19446 Eigenvectors required to have negative eigenvalues: R9 R11 D22 A23 D20 1 0.66823 0.54463 0.11434 -0.10526 0.10314 R7 R17 A29 D64 R12 1 -0.09932 -0.09808 -0.09731 0.09611 -0.09478 RFO step: Lambda0=2.548233749D-02 Lambda=-7.03087004D-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)= 0.03859668 RMS(Int)= 0.00185545 Iteration 2 RMS(Cart)= 0.00188252 RMS(Int)= 0.00099255 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00099255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64164 -0.00203 0.00000 0.00199 0.00174 2.64338 R2 2.84419 -0.01212 0.00000 -0.01168 -0.01152 2.83267 R3 2.30676 0.00093 0.00000 0.00069 0.00069 2.30744 R4 2.66086 -0.00029 0.00000 0.00807 0.00774 2.66860 R5 2.81736 -0.01006 0.00000 -0.01344 -0.01340 2.80396 R6 2.30647 0.00086 0.00000 0.00044 0.00044 2.30690 R7 2.81363 -0.01808 0.00000 -0.08180 -0.08218 2.73145 R8 2.09290 -0.00582 0.00000 -0.01355 -0.01355 2.07935 R9 4.49127 -0.05142 0.00000 0.11730 0.11731 4.60857 R10 2.08478 0.00435 0.00000 -0.00012 -0.00012 2.08466 R11 4.02904 -0.04980 0.00000 0.07013 0.06970 4.09874 R12 2.74480 -0.02102 0.00000 -0.06905 -0.06852 2.67628 R13 2.58472 0.00851 0.00000 0.03114 0.03182 2.61654 R14 2.07258 0.00020 0.00000 0.00334 0.00334 2.07592 R15 2.09267 -0.00396 0.00000 -0.00464 -0.00464 2.08803 R16 2.86879 -0.02083 0.00000 -0.03227 -0.03198 2.83681 R17 2.79927 -0.02164 0.00000 -0.07605 -0.07600 2.72327 R18 2.09408 -0.00531 0.00000 -0.00746 -0.00746 2.08662 R19 2.87446 -0.01018 0.00000 -0.02284 -0.02321 2.85125 R20 2.06783 0.00019 0.00000 0.00402 0.00402 2.07185 R21 2.87440 -0.00013 0.00000 0.00082 0.00104 2.87544 R22 2.06021 0.02000 0.00000 0.02212 0.02212 2.08233 R23 2.06322 0.02012 0.00000 0.02554 0.02554 2.08876 R24 2.11758 0.00036 0.00000 0.00175 0.00175 2.11933 R25 2.11815 -0.00007 0.00000 0.00286 0.00286 2.12100 A1 1.92296 -0.00328 0.00000 -0.01035 -0.01011 1.91285 A2 2.02948 0.00134 0.00000 0.00400 0.00385 2.03334 A3 2.33067 0.00195 0.00000 0.00647 0.00633 2.33700 A4 1.89937 -0.00265 0.00000 -0.01127 -0.01167 1.88770 A5 1.92262 -0.00076 0.00000 -0.00800 -0.00790 1.91473 A6 2.01339 -0.00011 0.00000 -0.00114 -0.00121 2.01218 A7 2.34703 0.00087 0.00000 0.00929 0.00922 2.35626 A8 1.84288 0.00031 0.00000 0.01224 0.01228 1.85517 A9 1.96213 0.00645 0.00000 0.04787 0.04402 2.00615 A10 2.30378 -0.01399 0.00000 -0.04618 -0.04596 2.25783 A11 2.00684 0.00331 0.00000 0.04346 0.04202 2.04886 A12 1.65654 0.00721 0.00000 0.00810 0.00758 1.66413 A13 1.68102 -0.00250 0.00000 -0.06091 -0.06029 1.62073 A14 1.83361 0.00630 0.00000 0.01710 0.01689 1.85050 A15 1.94748 0.00499 0.00000 0.04217 0.03746 1.98494 A16 2.07561 -0.01678 0.00000 -0.06191 -0.06134 2.01428 A17 1.86351 0.00676 0.00000 0.06753 0.06668 1.93019 A18 2.00256 0.00330 0.00000 0.01339 0.01214 2.01471 A19 1.73240 -0.00244 0.00000 -0.06367 -0.06311 1.66929 A20 2.03681 0.00200 0.00000 0.01504 0.01462 2.05143 A21 2.08508 -0.00077 0.00000 0.00780 0.00788 2.09296 A22 2.15775 -0.00140 0.00000 -0.02473 -0.02458 2.13317 A23 1.55577 0.00176 0.00000 -0.02602 -0.02429 1.53148 A24 1.79805 0.00249 0.00000 -0.01358 -0.01356 1.78449 A25 1.99631 -0.01717 0.00000 -0.07762 -0.07740 1.91891 A26 2.00709 0.00165 0.00000 0.02660 0.02485 2.03193 A27 2.03673 0.00505 0.00000 0.03553 0.03202 2.06875 A28 2.00545 0.00296 0.00000 0.02295 0.01980 2.02525 A29 1.56295 0.00331 0.00000 -0.01581 -0.01350 1.54945 A30 1.80944 -0.00024 0.00000 -0.02570 -0.02623 1.78321 A31 2.20797 -0.01763 0.00000 -0.06861 -0.06843 2.13954 A32 2.01065 0.00172 0.00000 0.02471 0.02299 2.03364 A33 1.83276 0.00479 0.00000 0.05069 0.04830 1.88106 A34 2.00223 0.00765 0.00000 0.03330 0.02974 2.03197 A35 1.99408 0.00218 0.00000 0.02049 0.01941 2.01348 A36 2.18053 -0.00180 0.00000 -0.02785 -0.02750 2.15303 A37 2.10858 -0.00037 0.00000 0.00743 0.00774 2.11632 A38 1.88766 0.00283 0.00000 0.01981 0.01843 1.90609 A39 1.91969 -0.00012 0.00000 0.00567 0.00630 1.92599 A40 1.90349 -0.00218 0.00000 -0.01332 -0.01339 1.89010 A41 1.93354 0.00348 0.00000 0.00783 0.00767 1.94121 A42 1.90221 -0.00351 0.00000 -0.01394 -0.01320 1.88901 A43 1.91672 -0.00056 0.00000 -0.00620 -0.00637 1.91035 A44 1.90199 0.00253 0.00000 0.01305 0.01280 1.91480 A45 1.92266 -0.00021 0.00000 0.00005 -0.00045 1.92221 A46 1.89748 -0.00255 0.00000 -0.00655 -0.00594 1.89154 A47 1.93194 0.00013 0.00000 0.00368 0.00383 1.93577 A48 1.93894 -0.00096 0.00000 -0.01202 -0.01205 1.92688 A49 1.87051 0.00096 0.00000 0.00130 0.00126 1.87177 D1 0.03744 0.00288 0.00000 0.01791 0.01838 0.05582 D2 -3.11550 0.00397 0.00000 0.02703 0.02769 -3.08782 D3 0.01158 -0.00259 0.00000 -0.01752 -0.01806 -0.00648 D4 2.02440 0.01137 0.00000 0.09225 0.09379 2.11818 D5 -2.25864 0.00050 0.00000 -0.00200 -0.00166 -2.26031 D6 -3.11597 -0.00391 0.00000 -0.02875 -0.02956 3.13765 D7 -1.10315 0.01004 0.00000 0.08102 0.08229 -1.02087 D8 0.89699 -0.00082 0.00000 -0.01323 -0.01316 0.88383 D9 -0.07271 -0.00200 0.00000 -0.01035 -0.01098 -0.08369 D10 3.08384 -0.00221 0.00000 -0.01925 -0.02006 3.06377 D11 0.07829 0.00041 0.00000 0.00016 0.00054 0.07883 D12 -2.12291 -0.00815 0.00000 -0.09429 -0.09597 -2.21888 D13 2.02899 0.00232 0.00000 -0.00494 -0.00533 2.02366 D14 -3.08224 0.00066 0.00000 0.01124 0.01197 -3.07027 D15 0.99975 -0.00791 0.00000 -0.08321 -0.08454 0.91521 D16 -1.13154 0.00256 0.00000 0.00614 0.00610 -1.12544 D17 -0.05248 0.00111 0.00000 0.00967 0.00984 -0.04265 D18 -2.12271 -0.01087 0.00000 -0.07882 -0.07931 -2.20201 D19 2.25984 -0.01351 0.00000 -0.04868 -0.04892 2.21092 D20 2.12102 0.01183 0.00000 0.10912 0.10986 2.23088 D21 0.05080 -0.00016 0.00000 0.02063 0.02072 0.07152 D22 -1.84985 -0.00279 0.00000 0.05077 0.05111 -1.79873 D23 -2.42880 0.01308 0.00000 0.05223 0.05244 -2.37635 D24 1.78416 0.00109 0.00000 -0.03626 -0.03670 1.74746 D25 -0.11648 -0.00154 0.00000 -0.00612 -0.00631 -0.12279 D26 -0.82684 -0.00388 0.00000 -0.00969 -0.00864 -0.83548 D27 1.18879 -0.00151 0.00000 0.00997 0.01009 1.19888 D28 -2.90570 -0.00641 0.00000 -0.01805 -0.01752 -2.92322 D29 1.19992 -0.00342 0.00000 -0.00830 -0.00762 1.19231 D30 -3.06763 -0.00105 0.00000 0.01136 0.01111 -3.05652 D31 -0.87893 -0.00595 0.00000 -0.01666 -0.01650 -0.89543 D32 -3.06130 0.00076 0.00000 0.02815 0.02748 -3.03382 D33 -1.04567 0.00313 0.00000 0.04781 0.04621 -0.99946 D34 1.14303 -0.00177 0.00000 0.01979 0.01860 1.16162 D35 1.18995 0.00041 0.00000 0.00043 -0.00001 1.18994 D36 -0.83237 -0.00223 0.00000 -0.01812 -0.01779 -0.85015 D37 3.08268 0.00485 0.00000 0.03599 0.03433 3.11701 D38 -1.00132 0.00381 0.00000 0.02090 0.02081 -0.98051 D39 -3.02363 0.00116 0.00000 0.00235 0.00304 -3.02060 D40 0.89141 0.00824 0.00000 0.05646 0.05515 0.94656 D41 -2.98039 -0.00391 0.00000 -0.02629 -0.02467 -3.00506 D42 1.28048 -0.00655 0.00000 -0.04484 -0.04245 1.23803 D43 -1.08766 0.00052 0.00000 0.00927 0.00967 -1.07799 D44 -1.24166 0.00786 0.00000 0.01014 0.01012 -1.23154 D45 -3.05648 0.00410 0.00000 0.03492 0.03495 -3.02153 D46 0.80099 -0.00961 0.00000 -0.08468 -0.08575 0.71524 D47 1.81287 0.00571 0.00000 -0.01426 -0.01408 1.79879 D48 -0.00195 0.00195 0.00000 0.01052 0.01075 0.00880 D49 -2.42767 -0.01176 0.00000 -0.10908 -0.10995 -2.53761 D50 -0.09295 0.00035 0.00000 0.00173 0.00174 -0.09121 D51 3.05106 -0.00233 0.00000 -0.02977 -0.02888 3.02217 D52 3.13969 0.00256 0.00000 0.02535 0.02470 -3.11880 D53 0.00051 -0.00013 0.00000 -0.00615 -0.00593 -0.00542 D54 1.39720 0.00226 0.00000 0.01296 0.01281 1.41000 D55 -0.72547 0.00061 0.00000 -0.00002 -0.00001 -0.72549 D56 -2.77030 0.00107 0.00000 0.00223 0.00219 -2.76811 D57 -0.38459 0.00766 0.00000 0.07282 0.07355 -0.31104 D58 -2.50726 0.00601 0.00000 0.05984 0.06073 -2.44653 D59 1.73109 0.00647 0.00000 0.06209 0.06293 1.79403 D60 -2.81097 -0.00550 0.00000 -0.04814 -0.04871 -2.85968 D61 1.34955 -0.00715 0.00000 -0.06112 -0.06153 1.28802 D62 -0.69528 -0.00669 0.00000 -0.05887 -0.05933 -0.75461 D63 1.32447 -0.00700 0.00000 0.00172 0.00219 1.32666 D64 -1.81943 -0.00444 0.00000 0.03173 0.03206 -1.78737 D65 -3.12741 -0.00546 0.00000 -0.03162 -0.03136 3.12441 D66 0.01187 -0.00290 0.00000 -0.00160 -0.00150 0.01038 D67 -0.90726 0.00953 0.00000 0.06925 0.07011 -0.83715 D68 2.23203 0.01208 0.00000 0.09927 0.09998 2.33200 D69 -0.48667 -0.01208 0.00000 -0.07092 -0.07026 -0.55693 D70 1.62707 -0.00614 0.00000 -0.04560 -0.04500 1.58207 D71 -2.55311 -0.00828 0.00000 -0.05807 -0.05731 -2.61042 D72 1.27361 -0.01120 0.00000 -0.07931 -0.08045 1.19316 D73 -2.89584 -0.00526 0.00000 -0.05399 -0.05519 -2.95102 D74 -0.79283 -0.00739 0.00000 -0.06646 -0.06750 -0.86033 D75 -2.78429 0.00009 0.00000 0.01567 0.01677 -2.76751 D76 -0.67055 0.00604 0.00000 0.04099 0.04204 -0.62851 D77 1.43246 0.00390 0.00000 0.02852 0.02973 1.46219 D78 -0.60444 0.00063 0.00000 0.00431 0.00537 -0.59907 D79 1.51258 0.00209 0.00000 0.01520 0.01576 1.52834 D80 -2.69463 0.00275 0.00000 0.01146 0.01205 -2.68258 D81 -2.70956 -0.00313 0.00000 -0.01998 -0.01936 -2.72893 D82 -0.59254 -0.00166 0.00000 -0.00909 -0.00898 -0.60152 D83 1.48343 -0.00100 0.00000 -0.01283 -0.01269 1.47074 D84 1.46282 -0.00234 0.00000 -0.00816 -0.00771 1.45511 D85 -2.70334 -0.00087 0.00000 0.00273 0.00267 -2.70067 D86 -0.62737 -0.00021 0.00000 -0.00101 -0.00104 -0.62841 Item Value Threshold Converged? Maximum Force 0.051415 0.000450 NO RMS Force 0.008853 0.000300 NO Maximum Displacement 0.162975 0.001800 NO RMS Displacement 0.038715 0.001200 NO Predicted change in Energy=-2.208479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068272 -1.083533 -0.029192 2 8 0 2.911464 -0.024217 0.322335 3 6 0 2.251806 1.185101 0.011522 4 6 0 0.968713 0.893216 -0.674129 5 6 0 0.824994 -0.545039 -0.670471 6 1 0 0.826050 1.413779 -1.632995 7 1 0 0.654901 -0.920570 -1.693700 8 8 0 2.468362 -2.207601 0.230334 9 8 0 2.840377 2.201036 0.345762 10 6 0 -0.966277 0.791574 1.307574 11 6 0 -1.313278 1.351509 0.053878 12 6 0 -1.041023 -1.292657 0.144045 13 6 0 -0.760256 -0.576518 1.362676 14 1 0 -0.867097 -2.382923 0.161662 15 1 0 -1.358283 2.454381 0.003508 16 6 0 -2.388165 -0.835687 -0.358865 17 6 0 -2.286920 0.611798 -0.816968 18 1 0 -1.966831 0.670538 -1.890215 19 1 0 -3.285937 1.117490 -0.739548 20 1 0 -0.767518 1.448846 2.165046 21 1 0 -0.384170 -1.094192 2.252966 22 1 0 -2.734151 -1.489333 -1.175730 23 1 0 -3.106192 -0.883473 0.480117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398818 0.000000 3 C 2.276409 1.412162 0.000000 4 C 2.352128 2.368312 1.483792 0.000000 5 C 1.498985 2.368602 2.343990 1.445422 0.000000 6 H 3.217431 3.200015 2.188494 1.100346 2.182526 7 H 2.189695 3.155934 3.145113 2.104239 1.103156 8 O 1.221047 2.229791 3.406641 3.561189 2.505239 9 O 3.394868 2.226512 1.220761 2.500739 3.554635 10 C 3.809390 4.083268 3.491514 2.771581 2.984601 11 C 4.167879 4.451195 3.569217 2.438752 2.948522 12 C 3.121132 4.154862 4.123053 3.080014 2.168960 13 C 3.192951 3.856018 3.741850 3.049267 2.578313 14 H 3.215779 4.457222 4.741402 3.847315 2.633142 15 H 4.925361 4.947305 3.826731 2.882939 3.770605 16 C 4.475483 5.404497 5.074455 3.789080 3.241290 17 C 4.739456 5.359638 4.649204 3.270894 3.323212 18 H 4.777262 5.401465 4.655993 3.185258 3.280197 19 H 5.832380 6.390529 5.588852 4.261059 4.434920 20 H 4.389684 4.370401 3.718003 3.374039 3.814686 21 H 3.350050 3.966533 4.143382 3.787871 3.210939 22 H 4.954039 6.021938 5.781170 4.431630 3.716785 23 H 5.203316 6.080740 5.762527 4.592794 4.110062 6 7 8 9 10 6 H 0.000000 7 H 2.341402 0.000000 8 O 4.391307 2.940578 0.000000 9 O 2.931342 4.322052 4.425811 0.000000 10 C 3.499503 3.816713 4.685322 4.171604 0.000000 11 C 2.725095 3.477082 5.196076 4.249676 1.416224 12 C 3.737463 2.528223 3.627720 5.226074 2.388180 13 C 3.930865 3.385628 3.790331 4.659773 1.384614 14 H 4.527967 2.810217 3.340770 5.898469 3.376445 15 H 2.921011 4.280621 6.035622 4.220197 2.149229 16 C 4.124886 3.324039 5.080862 6.087351 2.728876 17 C 3.316573 3.430907 5.626594 5.492430 2.508006 18 H 2.901509 3.073064 5.696609 5.518267 3.352851 19 H 4.218349 4.538094 6.716313 6.315353 3.110908 20 H 4.118957 4.746296 5.252013 4.110047 1.098531 21 H 4.780716 4.084848 3.669831 4.989355 2.188317 22 H 4.616512 3.475264 5.436826 6.856321 3.807193 23 H 5.020472 4.344269 5.735099 6.700293 2.840722 11 12 13 14 15 11 C 0.000000 12 C 2.659674 0.000000 13 C 2.395011 1.441092 0.000000 14 H 3.762536 1.104193 2.171854 0.000000 15 H 1.104938 3.763070 3.375104 4.864749 0.000000 16 C 2.471754 1.508818 2.383477 2.231263 3.466485 17 C 1.501174 2.470375 2.914386 3.455716 2.220508 18 H 2.161099 2.974806 3.686770 3.839693 2.671818 19 H 2.139082 3.410158 3.697035 4.349236 2.460744 20 H 2.182741 3.416883 2.178520 4.325034 2.456084 21 H 3.417702 2.217745 1.096377 2.503518 4.312926 22 H 3.406054 2.155730 3.342604 2.464348 4.340103 23 H 2.896785 2.131970 2.525182 2.713542 3.797843 16 17 18 19 20 16 C 0.000000 17 C 1.521618 0.000000 18 H 2.188897 1.121502 0.000000 19 H 2.183074 1.122386 1.806610 0.000000 20 H 3.770374 3.449875 4.299913 3.858613 0.000000 21 H 3.302194 3.994416 4.773368 4.718785 2.573272 22 H 1.101920 2.177953 2.400899 2.700046 4.864291 23 H 1.105322 2.142305 3.054761 2.350264 3.707842 21 22 23 21 H 0.000000 22 H 4.175465 0.000000 23 H 3.255273 1.802029 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 -1.618123 1.186571 -0.195739 2 8 0 -2.522158 0.170862 0.132517 3 6 0 -1.903609 -1.070943 -0.131152 4 6 0 -0.579743 -0.846420 -0.762506 5 6 0 -0.372747 0.584067 -0.772785 6 1 0 -0.417963 -1.388122 -1.706512 7 1 0 -0.141040 0.935253 -1.792556 8 8 0 -1.979119 2.331066 0.029576 9 8 0 -2.550836 -2.054705 0.190667 10 6 0 1.268197 -0.797315 1.302529 11 6 0 1.645225 -1.392022 0.073764 12 6 0 1.486660 1.262615 0.114100 13 6 0 1.120753 0.579174 1.328912 14 1 0 1.360598 2.359574 0.108420 15 1 0 1.643510 -2.496476 0.041111 16 6 0 2.833180 0.739250 -0.321219 17 6 0 2.688290 -0.709647 -0.762838 18 1 0 2.413753 -0.771684 -1.848448 19 1 0 3.659512 -1.257125 -0.633429 20 1 0 1.002738 -1.431363 2.159435 21 1 0 0.728917 1.127067 2.193967 22 1 0 3.243619 1.363907 -1.130892 23 1 0 3.514762 0.769202 0.548428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3497406 0.6654197 0.5262646 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.1139516430 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001028 0.001547 0.000767 Ang= 0.23 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) = 0.210996300615E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -0.014177552 -0.005359932 0.012511961 2 8 -0.001280469 0.000291268 0.000666033 3 6 -0.012369215 0.008847594 0.012664519 4 6 -0.009861205 -0.029159616 -0.011786025 5 6 0.002083281 0.020892456 -0.027092772 6 1 -0.012596407 0.008687423 0.009796314 7 1 -0.014024967 -0.014758055 0.005342920 8 8 0.000929344 0.000058884 -0.001584080 9 8 0.001075789 -0.000268568 -0.001992444 10 6 -0.001014688 0.013317585 -0.017944335 11 6 -0.002717849 0.004992415 0.031819863 12 6 0.006440797 0.003529627 0.053723646 13 6 -0.001548578 -0.015921138 -0.016802555 14 1 0.005921399 0.003495968 -0.009571518 15 1 0.007603914 -0.002143939 -0.007913614 16 6 0.027388422 0.009689687 -0.028278199 17 6 0.020848640 0.002646654 -0.001838919 18 1 0.000176488 -0.000297921 -0.000224259 19 1 0.000318360 0.000431447 0.000762699 20 1 0.004353524 -0.000225421 -0.000603738 21 1 0.005561868 0.001577270 -0.001159899 22 1 -0.005024270 -0.005430373 -0.008757149 23 1 -0.008086626 -0.004893315 0.008261552 ------------------------------------------------------------------- Cartesian Forces: Max 0.053723646 RMS 0.012934377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030066692 RMS 0.006177347 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 --- -0.08028 -0.00115 0.00146 0.00303 0.00687 Eigenvalues --- 0.00987 0.01131 0.01227 0.01525 0.01813 Eigenvalues --- 0.02068 0.02227 0.02592 0.02640 0.02945 Eigenvalues --- 0.03060 0.03270 0.03663 0.03774 0.03818 Eigenvalues --- 0.03849 0.04120 0.04319 0.04479 0.04787 Eigenvalues --- 0.05066 0.06047 0.06748 0.06906 0.07410 Eigenvalues --- 0.08744 0.09779 0.10271 0.10953 0.11002 Eigenvalues --- 0.13637 0.15184 0.16392 0.17462 0.19765 Eigenvalues --- 0.24692 0.27608 0.28231 0.28965 0.29619 Eigenvalues --- 0.32438 0.32581 0.32886 0.33726 0.34116 Eigenvalues --- 0.35645 0.36609 0.37220 0.37750 0.38978 Eigenvalues --- 0.40136 0.40560 0.41119 0.46016 0.56316 Eigenvalues --- 0.66373 1.18663 1.19441 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D22 R17 1 -0.60790 -0.57305 -0.11762 -0.11654 0.11501 R7 R12 A19 D49 A29 1 0.10832 0.10414 0.10339 0.10301 0.10189 RFO step: Lambda0=1.782087650D-03 Lambda=-5.20870506D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.05327304 RMS(Int)= 0.00158791 Iteration 2 RMS(Cart)= 0.00183950 RMS(Int)= 0.00075138 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00075138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64338 0.00025 0.00000 0.00713 0.00755 2.65093 R2 2.83267 -0.00540 0.00000 -0.00914 -0.00871 2.82396 R3 2.30744 -0.00009 0.00000 -0.00080 -0.00080 2.30664 R4 2.66860 0.00055 0.00000 -0.00342 -0.00359 2.66501 R5 2.80396 -0.00346 0.00000 0.00600 0.00549 2.80945 R6 2.30690 -0.00025 0.00000 -0.00091 -0.00091 2.30600 R7 2.73145 -0.01125 0.00000 -0.03566 -0.03562 2.69583 R8 2.07935 -0.00279 0.00000 -0.00214 -0.00214 2.07721 R9 4.60857 -0.03007 0.00000 -0.19200 -0.19179 4.41678 R10 2.08466 0.00223 0.00000 -0.00544 -0.00544 2.07922 R11 4.09874 -0.02624 0.00000 0.12010 0.11989 4.21864 R12 2.67628 -0.01468 0.00000 -0.02024 -0.02038 2.65589 R13 2.61654 0.01378 0.00000 0.01790 0.01751 2.63405 R14 2.07592 0.00018 0.00000 0.00051 0.00051 2.07643 R15 2.08803 -0.00209 0.00000 -0.00019 -0.00019 2.08784 R16 2.83681 -0.00907 0.00000 -0.00334 -0.00392 2.83289 R17 2.72327 -0.01529 0.00000 -0.04531 -0.04554 2.67773 R18 2.08662 -0.00267 0.00000 -0.00524 -0.00524 2.08139 R19 2.85125 -0.00401 0.00000 -0.01768 -0.01712 2.83413 R20 2.07185 0.00022 0.00000 0.00234 0.00234 2.07419 R21 2.87544 0.00100 0.00000 0.00126 0.00179 2.87723 R22 2.08233 0.01129 0.00000 0.00903 0.00903 2.09136 R23 2.08876 0.01174 0.00000 0.01154 0.01154 2.10030 R24 2.11933 0.00025 0.00000 -0.00005 -0.00005 2.11928 R25 2.12100 -0.00004 0.00000 0.00065 0.00065 2.12165 A1 1.91285 -0.00257 0.00000 -0.00499 -0.00443 1.90842 A2 2.03334 0.00108 0.00000 -0.00276 -0.00308 2.03026 A3 2.33700 0.00149 0.00000 0.00778 0.00747 2.34446 A4 1.88770 -0.00101 0.00000 -0.00319 -0.00315 1.88455 A5 1.91473 -0.00131 0.00000 -0.00523 -0.00600 1.90872 A6 2.01218 0.00045 0.00000 0.00571 0.00610 2.01828 A7 2.35626 0.00086 0.00000 -0.00050 -0.00012 2.35613 A8 1.85517 0.00062 0.00000 0.00330 0.00486 1.86003 A9 2.00615 0.00504 0.00000 0.01514 0.01272 2.01886 A10 2.25783 -0.01103 0.00000 -0.07218 -0.07309 2.18474 A11 2.04886 0.00346 0.00000 0.02747 0.02700 2.07586 A12 1.66413 0.00545 0.00000 0.05209 0.05255 1.71667 A13 1.62073 -0.00393 0.00000 -0.02180 -0.02311 1.59762 A14 1.85050 0.00412 0.00000 0.00936 0.00792 1.85842 A15 1.98494 0.00400 0.00000 0.03271 0.03084 2.01578 A16 2.01428 -0.01218 0.00000 -0.01958 -0.01890 1.99538 A17 1.93019 0.00664 0.00000 0.05374 0.05263 1.98283 A18 2.01471 0.00194 0.00000 -0.03758 -0.03857 1.97614 A19 1.66929 -0.00426 0.00000 -0.03569 -0.03454 1.63475 A20 2.05143 0.00085 0.00000 0.00074 0.00042 2.05185 A21 2.09296 0.00018 0.00000 0.00702 0.00719 2.10015 A22 2.13317 -0.00122 0.00000 -0.00949 -0.00944 2.12373 A23 1.53148 0.00129 0.00000 0.03545 0.03694 1.56842 A24 1.78449 0.00147 0.00000 -0.00379 -0.00431 1.78018 A25 1.91891 -0.01403 0.00000 -0.04994 -0.05172 1.86719 A26 2.03193 0.00119 0.00000 0.01093 0.01064 2.04258 A27 2.06875 0.00409 0.00000 0.01009 0.01004 2.07879 A28 2.02525 0.00167 0.00000 -0.00704 -0.00708 2.01817 A29 1.54945 0.00168 0.00000 -0.00628 -0.00515 1.54430 A30 1.78321 -0.00048 0.00000 -0.01047 -0.01060 1.77261 A31 2.13954 -0.01478 0.00000 -0.08729 -0.08738 2.05216 A32 2.03364 0.00114 0.00000 0.02229 0.02046 2.05410 A33 1.88106 0.00557 0.00000 0.04275 0.04194 1.92299 A34 2.03197 0.00499 0.00000 0.02650 0.02251 2.05448 A35 2.01348 0.00141 0.00000 0.01382 0.01336 2.02684 A36 2.15303 -0.00173 0.00000 -0.01695 -0.01679 2.13624 A37 2.11632 0.00026 0.00000 0.00257 0.00266 2.11898 A38 1.90609 0.00233 0.00000 0.00434 0.00394 1.91003 A39 1.92599 0.00048 0.00000 0.01063 0.01112 1.93711 A40 1.89010 -0.00192 0.00000 -0.00786 -0.00814 1.88196 A41 1.94121 0.00215 0.00000 0.00135 0.00087 1.94208 A42 1.88901 -0.00249 0.00000 -0.00367 -0.00305 1.88596 A43 1.91035 -0.00072 0.00000 -0.00533 -0.00537 1.90499 A44 1.91480 0.00225 0.00000 0.01412 0.01329 1.92808 A45 1.92221 -0.00043 0.00000 -0.00511 -0.00528 1.91693 A46 1.89154 -0.00133 0.00000 -0.00001 0.00067 1.89221 A47 1.93577 0.00011 0.00000 0.00265 0.00287 1.93864 A48 1.92688 -0.00131 0.00000 -0.01325 -0.01299 1.91389 A49 1.87177 0.00061 0.00000 0.00107 0.00093 1.87270 D1 0.05582 0.00270 0.00000 0.00579 0.00617 0.06200 D2 -3.08782 0.00370 0.00000 0.01665 0.01687 -3.07095 D3 -0.00648 -0.00234 0.00000 -0.00085 -0.00137 -0.00785 D4 2.11818 0.01128 0.00000 0.09281 0.09297 2.21115 D5 -2.26031 0.00080 0.00000 0.05645 0.05674 -2.20357 D6 3.13765 -0.00358 0.00000 -0.01431 -0.01475 3.12291 D7 -1.02087 0.01004 0.00000 0.07935 0.07959 -0.94127 D8 0.88383 -0.00044 0.00000 0.04299 0.04336 0.92719 D9 -0.08369 -0.00202 0.00000 -0.00797 -0.00796 -0.09165 D10 3.06377 -0.00220 0.00000 -0.00456 -0.00478 3.05899 D11 0.07883 0.00059 0.00000 0.00777 0.00755 0.08639 D12 -2.21888 -0.00874 0.00000 -0.04482 -0.04536 -2.26424 D13 2.02366 0.00206 0.00000 0.04023 0.03990 2.06355 D14 -3.07027 0.00082 0.00000 0.00343 0.00352 -3.06675 D15 0.91521 -0.00851 0.00000 -0.04916 -0.04939 0.86582 D16 -1.12544 0.00228 0.00000 0.03589 0.03586 -1.08958 D17 -0.04265 0.00094 0.00000 -0.00411 -0.00369 -0.04634 D18 -2.20201 -0.01057 0.00000 -0.08218 -0.08281 -2.28483 D19 2.21092 -0.01044 0.00000 -0.05090 -0.04994 2.16098 D20 2.23088 0.01139 0.00000 0.04263 0.04272 2.27360 D21 0.07152 -0.00012 0.00000 -0.03544 -0.03640 0.03511 D22 -1.79873 0.00001 0.00000 -0.00416 -0.00353 -1.80226 D23 -2.37635 0.01033 0.00000 0.04960 0.05001 -2.32635 D24 1.74746 -0.00117 0.00000 -0.02846 -0.02911 1.71835 D25 -0.12279 -0.00105 0.00000 0.00282 0.00376 -0.11902 D26 -0.83548 -0.00240 0.00000 -0.03418 -0.03316 -0.86864 D27 1.19888 -0.00080 0.00000 -0.01532 -0.01409 1.18479 D28 -2.92322 -0.00505 0.00000 -0.05100 -0.04894 -2.97216 D29 1.19231 -0.00190 0.00000 -0.01622 -0.01639 1.17591 D30 -3.05652 -0.00030 0.00000 0.00264 0.00268 -3.05384 D31 -0.89543 -0.00455 0.00000 -0.03304 -0.03217 -0.92760 D32 -3.03382 0.00166 0.00000 0.01416 0.01308 -3.02074 D33 -0.99946 0.00326 0.00000 0.03302 0.03215 -0.96731 D34 1.16162 -0.00100 0.00000 -0.00266 -0.00270 1.15892 D35 1.18994 -0.00115 0.00000 -0.03534 -0.03558 1.15436 D36 -0.85015 -0.00267 0.00000 -0.05588 -0.05452 -0.90468 D37 3.11701 0.00352 0.00000 -0.00680 -0.00693 3.11007 D38 -0.98051 0.00219 0.00000 0.00277 0.00222 -0.97829 D39 -3.02060 0.00068 0.00000 -0.01776 -0.01673 -3.03733 D40 0.94656 0.00687 0.00000 0.03132 0.03086 0.97742 D41 -3.00506 -0.00371 0.00000 -0.02605 -0.02670 -3.03176 D42 1.23803 -0.00523 0.00000 -0.04659 -0.04565 1.19238 D43 -1.07799 0.00097 0.00000 0.00249 0.00194 -1.07605 D44 -1.23154 0.00531 0.00000 -0.00171 -0.00102 -1.23256 D45 -3.02153 0.00294 0.00000 -0.01597 -0.01609 -3.03763 D46 0.71524 -0.00940 0.00000 -0.03728 -0.03756 0.67768 D47 1.79879 0.00342 0.00000 -0.01939 -0.01854 1.78025 D48 0.00880 0.00105 0.00000 -0.03365 -0.03362 -0.02482 D49 -2.53761 -0.01129 0.00000 -0.05497 -0.05508 -2.59270 D50 -0.09121 -0.00024 0.00000 -0.02093 -0.02017 -0.11138 D51 3.02217 -0.00256 0.00000 -0.04310 -0.04238 2.97979 D52 -3.11880 0.00160 0.00000 -0.00396 -0.00354 -3.12235 D53 -0.00542 -0.00072 0.00000 -0.02612 -0.02575 -0.03117 D54 1.41000 0.00226 0.00000 0.05324 0.05295 1.46296 D55 -0.72549 0.00092 0.00000 0.04395 0.04402 -0.68147 D56 -2.76811 0.00119 0.00000 0.04553 0.04546 -2.72265 D57 -0.31104 0.00732 0.00000 0.03552 0.03525 -0.27580 D58 -2.44653 0.00598 0.00000 0.02624 0.02631 -2.42022 D59 1.79403 0.00626 0.00000 0.02782 0.02776 1.82178 D60 -2.85968 -0.00481 0.00000 0.00833 0.00826 -2.85141 D61 1.28802 -0.00615 0.00000 -0.00095 -0.00067 1.28735 D62 -0.75461 -0.00587 0.00000 0.00062 0.00077 -0.75383 D63 1.32666 -0.00484 0.00000 -0.03397 -0.03420 1.29246 D64 -1.78737 -0.00253 0.00000 -0.01197 -0.01188 -1.79925 D65 3.12441 -0.00442 0.00000 -0.04682 -0.04697 3.07744 D66 0.01038 -0.00211 0.00000 -0.02481 -0.02465 -0.01427 D67 -0.83715 0.00925 0.00000 0.05339 0.05394 -0.78321 D68 2.33200 0.01155 0.00000 0.07540 0.07626 2.40826 D69 -0.55693 -0.00993 0.00000 -0.04036 -0.03892 -0.59585 D70 1.58207 -0.00539 0.00000 -0.02888 -0.02781 1.55426 D71 -2.61042 -0.00717 0.00000 -0.03393 -0.03285 -2.64326 D72 1.19316 -0.01038 0.00000 -0.05662 -0.05739 1.13577 D73 -2.95102 -0.00584 0.00000 -0.04515 -0.04628 -2.99730 D74 -0.86033 -0.00762 0.00000 -0.05019 -0.05132 -0.91164 D75 -2.76751 0.00122 0.00000 0.04122 0.04245 -2.72506 D76 -0.62851 0.00576 0.00000 0.05269 0.05356 -0.57495 D77 1.46219 0.00398 0.00000 0.04765 0.04852 1.51071 D78 -0.59907 0.00129 0.00000 0.01453 0.01524 -0.58382 D79 1.52834 0.00234 0.00000 0.01935 0.01955 1.54789 D80 -2.68258 0.00233 0.00000 0.01389 0.01424 -2.66835 D81 -2.72893 -0.00228 0.00000 -0.00264 -0.00207 -2.73099 D82 -0.60152 -0.00124 0.00000 0.00218 0.00224 -0.59928 D83 1.47074 -0.00125 0.00000 -0.00328 -0.00307 1.46767 D84 1.45511 -0.00111 0.00000 0.00547 0.00596 1.46107 D85 -2.70067 -0.00007 0.00000 0.01029 0.01027 -2.69039 D86 -0.62841 -0.00007 0.00000 0.00483 0.00496 -0.62345 Item Value Threshold Converged? Maximum Force 0.030067 0.000450 NO RMS Force 0.006177 0.000300 NO Maximum Displacement 0.257400 0.001800 NO RMS Displacement 0.053909 0.001200 NO Predicted change in Energy=-2.111254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056466 -1.065662 -0.049098 2 8 0 2.862915 0.020731 0.321406 3 6 0 2.164204 1.206418 0.013531 4 6 0 0.904088 0.865374 -0.697854 5 6 0 0.812283 -0.558231 -0.703068 6 1 0 0.721857 1.413523 -1.633051 7 1 0 0.591616 -0.981917 -1.694233 8 8 0 2.485528 -2.175688 0.222319 9 8 0 2.704167 2.243399 0.363092 10 6 0 -0.923378 0.779755 1.320919 11 6 0 -1.249679 1.341891 0.074809 12 6 0 -1.079812 -1.321672 0.202895 13 6 0 -0.760864 -0.603273 1.381894 14 1 0 -0.902133 -2.408667 0.202010 15 1 0 -1.277038 2.444665 0.013129 16 6 0 -2.373792 -0.826005 -0.370866 17 6 0 -2.207172 0.618180 -0.823385 18 1 0 -1.846586 0.669399 -1.884074 19 1 0 -3.198463 1.143688 -0.782043 20 1 0 -0.685810 1.426989 2.176494 21 1 0 -0.363204 -1.110066 2.270595 22 1 0 -2.711003 -1.471516 -1.204164 23 1 0 -3.135348 -0.847791 0.438354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402812 0.000000 3 C 2.275494 1.410262 0.000000 4 C 2.340461 2.364174 1.486699 0.000000 5 C 1.494375 2.364283 2.335635 1.426571 0.000000 6 H 3.230549 3.216194 2.198748 1.099213 2.181939 7 H 2.204375 3.197952 3.190344 2.122002 1.100278 8 O 1.220623 2.230806 3.403745 3.549046 2.504448 9 O 3.396955 2.228720 1.220280 2.502967 3.544722 10 C 3.763241 3.988879 3.380009 2.724409 2.983160 11 C 4.091730 4.326627 3.417119 2.337261 2.909852 12 C 3.156784 4.166676 4.117127 3.087131 2.232406 13 C 3.193571 3.826982 3.701813 3.042095 2.612257 14 H 3.258838 4.482389 4.744131 3.845976 2.680019 15 H 4.841334 4.807255 3.657239 2.785133 3.727678 16 C 4.448388 5.349702 4.987175 3.702996 3.214519 17 C 4.649027 5.231948 4.489474 3.123588 3.242765 18 H 4.648805 5.240640 4.469421 3.001954 3.157757 19 H 5.747409 6.262502 5.421721 4.112842 4.357619 20 H 4.322806 4.244098 3.584639 3.332427 3.804899 21 H 3.352276 3.935211 4.104659 3.784189 3.244837 22 H 4.922160 5.968478 5.694010 4.334315 3.674062 23 H 5.219197 6.061945 5.699605 4.532433 4.119525 6 7 8 9 10 6 H 0.000000 7 H 2.399758 0.000000 8 O 4.408557 2.947060 0.000000 9 O 2.933059 4.370139 4.426732 0.000000 10 C 3.440116 3.806551 4.643512 4.027253 0.000000 11 C 2.609381 3.452529 5.132922 4.065552 1.405439 12 C 3.754730 2.551117 3.666248 5.201336 2.385465 13 C 3.918651 3.381587 3.788953 4.598689 1.393878 14 H 4.540256 2.804040 3.395723 5.888384 3.379118 15 H 2.787246 4.260096 5.962242 4.001621 2.146466 16 C 4.023884 3.251039 5.078041 5.978763 2.746690 17 C 3.141232 3.339446 5.560632 5.307571 2.504451 18 H 2.685820 2.950883 5.594517 5.313810 3.337135 19 H 4.020688 4.440156 6.658434 6.112424 3.119440 20 H 4.061323 4.734678 5.182226 3.930253 1.098800 21 H 4.773292 4.080192 3.666914 4.928799 2.187945 22 H 4.504655 3.374488 5.434578 6.751366 3.826208 23 H 4.927707 4.296066 5.779639 6.607652 2.884552 11 12 13 14 15 11 C 0.000000 12 C 2.672045 0.000000 13 C 2.393967 1.416992 0.000000 14 H 3.768773 1.101422 2.161372 0.000000 15 H 1.104837 3.776268 3.380811 4.871454 0.000000 16 C 2.482344 1.499757 2.392345 2.235797 3.470967 17 C 1.499101 2.467228 2.906374 3.452009 2.213810 18 H 2.155404 2.984584 3.669473 3.836434 2.659950 19 H 2.138045 3.396583 3.698159 4.342893 2.452899 20 H 2.177676 3.406680 2.181510 4.319449 2.462796 21 H 3.408726 2.198566 1.097617 2.501170 4.308986 22 H 3.418552 2.159409 3.353295 2.475397 4.344483 23 H 2.912495 2.122553 2.566756 2.734857 3.804525 16 17 18 19 20 16 C 0.000000 17 C 1.522566 0.000000 18 H 2.191798 1.121475 0.000000 19 H 2.174590 1.122731 1.807483 0.000000 20 H 3.796619 3.459479 4.290636 3.891866 0.000000 21 H 3.331737 3.994968 4.756910 4.736739 2.559215 22 H 1.106698 2.183041 2.406867 2.693529 4.891992 23 H 1.111432 2.145360 3.058831 2.336524 3.767758 21 22 23 21 H 0.000000 22 H 4.209128 0.000000 23 H 3.333269 1.807475 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 -1.609304 1.187752 -0.215828 2 8 0 -2.487557 0.150159 0.130515 3 6 0 -1.839011 -1.074527 -0.130961 4 6 0 -0.532045 -0.809663 -0.788196 5 6 0 -0.365403 0.607026 -0.806273 6 1 0 -0.337070 -1.379901 -1.707480 7 1 0 -0.078495 1.004410 -1.791352 8 8 0 -1.991184 2.322353 0.022431 9 8 0 -2.447879 -2.076929 0.206019 10 6 0 1.204910 -0.790164 1.310617 11 6 0 1.556834 -1.386316 0.087501 12 6 0 1.521615 1.284038 0.175793 13 6 0 1.112736 0.600172 1.347548 14 1 0 1.401530 2.378673 0.153788 15 1 0 1.528937 -2.489793 0.040347 16 6 0 2.812209 0.713624 -0.332404 17 6 0 2.590401 -0.726296 -0.774715 18 1 0 2.275609 -0.773921 -1.850049 19 1 0 3.549845 -1.301956 -0.681933 20 1 0 0.895479 -1.411838 2.162165 21 1 0 0.702762 1.139642 2.211062 22 1 0 3.219954 1.328719 -1.157136 23 1 0 3.536756 0.707416 0.510373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3359983 0.6881730 0.5414916 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.0433161220 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000916 -0.000300 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) = 0.222527245000E-03 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012208741 -0.005668849 0.012853510 2 8 -0.001180650 0.000529043 0.000971032 3 6 -0.009537703 0.007054736 0.011998192 4 6 -0.005686781 -0.019157919 -0.012655577 5 6 0.005281703 0.014388505 -0.026065748 6 1 -0.011992728 0.007607105 0.008786898 7 1 -0.013059463 -0.013270265 0.006772948 8 8 0.001158286 0.000055629 -0.002040480 9 8 0.000868066 -0.000054108 -0.001872307 10 6 0.000496970 0.008473721 -0.012175591 11 6 -0.004835541 0.006836538 0.025032649 12 6 0.001394049 -0.000974311 0.041606195 13 6 0.000384792 -0.009188946 -0.008532480 14 1 0.004986307 0.001945182 -0.008839477 15 1 0.006857215 -0.001890765 -0.006677572 16 6 0.021892926 0.008301804 -0.023813706 17 6 0.015780296 0.001539238 -0.002252423 18 1 0.000081815 -0.000741629 -0.000264185 19 1 0.000340558 0.000700511 0.000355592 20 1 0.003631527 -0.000487043 -0.000523998 21 1 0.005191448 0.001503179 -0.001304736 22 1 -0.003242441 -0.003305314 -0.006471584 23 1 -0.006601907 -0.004196044 0.005112848 ------------------------------------------------------------------- Cartesian Forces: Max 0.041606195 RMS 0.010333259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023125706 RMS 0.004934190 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 --- -0.08003 0.00138 0.00281 0.00353 0.00696 Eigenvalues --- 0.01021 0.01141 0.01237 0.01523 0.01804 Eigenvalues --- 0.02052 0.02235 0.02549 0.02632 0.02937 Eigenvalues --- 0.03064 0.03246 0.03661 0.03740 0.03788 Eigenvalues --- 0.03851 0.04110 0.04320 0.04453 0.04765 Eigenvalues --- 0.04916 0.05966 0.06733 0.06903 0.07292 Eigenvalues --- 0.08741 0.09765 0.10251 0.10894 0.10953 Eigenvalues --- 0.13617 0.15136 0.16398 0.17416 0.19812 Eigenvalues --- 0.24687 0.27571 0.28216 0.28994 0.29617 Eigenvalues --- 0.32440 0.32590 0.32885 0.33725 0.34115 Eigenvalues --- 0.35645 0.36617 0.37210 0.37749 0.39007 Eigenvalues --- 0.40136 0.40674 0.41109 0.46031 0.56318 Eigenvalues --- 0.66429 1.18663 1.19439 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D22 R17 1 0.61697 0.56338 0.11981 0.11789 -0.10908 R7 R12 D12 D49 A19 1 -0.10738 -0.10390 -0.10336 -0.10240 -0.09981 RFO step: Lambda0=9.064911601D-04 Lambda=-4.22016868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.07020210 RMS(Int)= 0.00251209 Iteration 2 RMS(Cart)= 0.00272145 RMS(Int)= 0.00128173 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00128173 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65093 0.00132 0.00000 0.00778 0.00758 2.65851 R2 2.82396 -0.00342 0.00000 -0.00692 -0.00634 2.81762 R3 2.30664 -0.00010 0.00000 -0.00145 -0.00145 2.30519 R4 2.66501 0.00099 0.00000 0.00011 -0.00063 2.66437 R5 2.80945 -0.00160 0.00000 0.00384 0.00361 2.81306 R6 2.30600 -0.00020 0.00000 -0.00146 -0.00146 2.30454 R7 2.69583 -0.00505 0.00000 -0.03256 -0.03129 2.66454 R8 2.07721 -0.00169 0.00000 -0.00684 -0.00684 2.07037 R9 4.41678 -0.02313 0.00000 -0.13343 -0.13269 4.28409 R10 2.07922 0.00163 0.00000 -0.00578 -0.00578 2.07345 R11 4.21864 -0.01971 0.00000 -0.01134 -0.01172 4.20691 R12 2.65589 -0.00846 0.00000 -0.03239 -0.03246 2.62344 R13 2.63405 0.01027 0.00000 0.02844 0.02799 2.66203 R14 2.07643 0.00009 0.00000 0.00111 0.00111 2.07754 R15 2.08784 -0.00168 0.00000 -0.00374 -0.00374 2.08410 R16 2.83289 -0.00539 0.00000 -0.00660 -0.00686 2.82603 R17 2.67773 -0.00658 0.00000 -0.03574 -0.03612 2.64161 R18 2.08139 -0.00111 0.00000 -0.00264 -0.00264 2.07874 R19 2.83413 -0.00069 0.00000 -0.00979 -0.00999 2.82414 R20 2.07419 0.00013 0.00000 0.00127 0.00127 2.07546 R21 2.87723 0.00115 0.00000 -0.00108 -0.00099 2.87624 R22 2.09136 0.00779 0.00000 0.01290 0.01290 2.10426 R23 2.10030 0.00833 0.00000 0.01723 0.01723 2.11753 R24 2.11928 0.00024 0.00000 0.00063 0.00063 2.11991 R25 2.12165 0.00004 0.00000 0.00102 0.00102 2.12267 A1 1.90842 -0.00220 0.00000 -0.00803 -0.00696 1.90146 A2 2.03026 0.00088 0.00000 -0.00010 -0.00065 2.02961 A3 2.34446 0.00131 0.00000 0.00806 0.00751 2.35198 A4 1.88455 0.00017 0.00000 -0.00069 -0.00099 1.88357 A5 1.90872 -0.00134 0.00000 -0.00719 -0.00729 1.90144 A6 2.01828 0.00074 0.00000 0.00606 0.00611 2.02439 A7 2.35613 0.00060 0.00000 0.00116 0.00121 2.35734 A8 1.86003 0.00034 0.00000 0.00435 0.00525 1.86528 A9 2.01886 0.00402 0.00000 0.03749 0.03219 2.05106 A10 2.18474 -0.00944 0.00000 -0.08920 -0.08948 2.09526 A11 2.07586 0.00322 0.00000 0.04454 0.04348 2.11934 A12 1.71667 0.00483 0.00000 0.04272 0.04260 1.75927 A13 1.59762 -0.00395 0.00000 -0.04917 -0.04983 1.54779 A14 1.85842 0.00288 0.00000 0.01019 0.00835 1.86678 A15 2.01578 0.00310 0.00000 0.04241 0.03698 2.05276 A16 1.99538 -0.00957 0.00000 -0.06109 -0.06071 1.93466 A17 1.98283 0.00595 0.00000 0.07509 0.07287 2.05570 A18 1.97614 0.00079 0.00000 -0.01585 -0.01754 1.95860 A19 1.63475 -0.00393 0.00000 -0.05640 -0.05420 1.58055 A20 2.05185 0.00113 0.00000 0.00961 0.00815 2.06000 A21 2.10015 0.00006 0.00000 0.00629 0.00699 2.10714 A22 2.12373 -0.00137 0.00000 -0.01808 -0.01747 2.10625 A23 1.56842 0.00177 0.00000 0.03499 0.03712 1.60554 A24 1.78018 0.00083 0.00000 -0.00445 -0.00539 1.77479 A25 1.86719 -0.01246 0.00000 -0.10998 -0.11196 1.75523 A26 2.04258 0.00083 0.00000 0.01778 0.01690 2.05947 A27 2.07879 0.00357 0.00000 0.02495 0.02454 2.10333 A28 2.01817 0.00133 0.00000 0.00447 0.00171 2.01987 A29 1.54430 0.00206 0.00000 0.02177 0.02442 1.56872 A30 1.77261 -0.00059 0.00000 -0.01336 -0.01472 1.75790 A31 2.05216 -0.01308 0.00000 -0.11899 -0.12027 1.93189 A32 2.05410 0.00094 0.00000 0.02070 0.01910 2.07320 A33 1.92299 0.00438 0.00000 0.05070 0.05031 1.97331 A34 2.05448 0.00346 0.00000 0.01668 0.01040 2.06489 A35 2.02684 0.00048 0.00000 0.01175 0.00991 2.03675 A36 2.13624 -0.00131 0.00000 -0.01948 -0.01869 2.11754 A37 2.11898 0.00074 0.00000 0.00648 0.00717 2.12615 A38 1.91003 0.00223 0.00000 0.01753 0.01515 1.92518 A39 1.93711 0.00035 0.00000 0.00850 0.00976 1.94688 A40 1.88196 -0.00162 0.00000 -0.01476 -0.01482 1.86714 A41 1.94208 0.00158 0.00000 0.00447 0.00413 1.94621 A42 1.88596 -0.00209 0.00000 -0.00773 -0.00623 1.87973 A43 1.90499 -0.00064 0.00000 -0.00921 -0.00953 1.89546 A44 1.92808 0.00172 0.00000 0.01168 0.01069 1.93877 A45 1.91693 -0.00029 0.00000 -0.00467 -0.00507 1.91187 A46 1.89221 -0.00095 0.00000 0.00083 0.00186 1.89408 A47 1.93864 -0.00009 0.00000 0.00124 0.00148 1.94012 A48 1.91389 -0.00091 0.00000 -0.01078 -0.01044 1.90345 A49 1.87270 0.00043 0.00000 0.00130 0.00113 1.87383 D1 0.06200 0.00252 0.00000 0.02171 0.02217 0.08417 D2 -3.07095 0.00325 0.00000 0.02873 0.02910 -3.04185 D3 -0.00785 -0.00224 0.00000 -0.01782 -0.01843 -0.02628 D4 2.21115 0.01030 0.00000 0.12134 0.12211 2.33327 D5 -2.20357 0.00112 0.00000 0.03707 0.03704 -2.16653 D6 3.12291 -0.00315 0.00000 -0.02671 -0.02726 3.09565 D7 -0.94127 0.00938 0.00000 0.11245 0.11328 -0.82799 D8 0.92719 0.00021 0.00000 0.02819 0.02821 0.95540 D9 -0.09165 -0.00183 0.00000 -0.01685 -0.01705 -0.10870 D10 3.05899 -0.00215 0.00000 -0.02035 -0.02086 3.03814 D11 0.08639 0.00041 0.00000 0.00589 0.00582 0.09220 D12 -2.26424 -0.00810 0.00000 -0.09531 -0.09699 -2.36122 D13 2.06355 0.00144 0.00000 0.01258 0.01276 2.07632 D14 -3.06675 0.00081 0.00000 0.01037 0.01068 -3.05606 D15 0.86582 -0.00769 0.00000 -0.09083 -0.09212 0.77370 D16 -1.08958 0.00184 0.00000 0.01705 0.01763 -1.07195 D17 -0.04634 0.00100 0.00000 0.00683 0.00731 -0.03903 D18 -2.28483 -0.00962 0.00000 -0.11087 -0.11222 -2.39704 D19 2.16098 -0.00860 0.00000 -0.07490 -0.07477 2.08622 D20 2.27360 0.01021 0.00000 0.10734 0.10797 2.38157 D21 0.03511 -0.00041 0.00000 -0.01036 -0.01155 0.02356 D22 -1.80226 0.00061 0.00000 0.02560 0.02590 -1.77636 D23 -2.32635 0.00906 0.00000 0.08405 0.08477 -2.24158 D24 1.71835 -0.00156 0.00000 -0.03365 -0.03475 1.68360 D25 -0.11902 -0.00054 0.00000 0.00232 0.00270 -0.11633 D26 -0.86864 -0.00143 0.00000 -0.02050 -0.01937 -0.88802 D27 1.18479 -0.00006 0.00000 0.00564 0.00650 1.19129 D28 -2.97216 -0.00363 0.00000 -0.03983 -0.03734 -3.00950 D29 1.17591 -0.00175 0.00000 -0.02461 -0.02446 1.15145 D30 -3.05384 -0.00039 0.00000 0.00153 0.00141 -3.05243 D31 -0.92760 -0.00395 0.00000 -0.04393 -0.04243 -0.97004 D32 -3.02074 0.00135 0.00000 0.01652 0.01440 -3.00635 D33 -0.96731 0.00271 0.00000 0.04266 0.04027 -0.92704 D34 1.15892 -0.00085 0.00000 -0.00280 -0.00357 1.15535 D35 1.15436 -0.00125 0.00000 -0.03182 -0.03149 1.12288 D36 -0.90468 -0.00261 0.00000 -0.05670 -0.05498 -0.95966 D37 3.11007 0.00250 0.00000 0.01638 0.01479 3.12486 D38 -0.97829 0.00179 0.00000 0.01549 0.01517 -0.96312 D39 -3.03733 0.00043 0.00000 -0.00939 -0.00833 -3.04565 D40 0.97742 0.00555 0.00000 0.06369 0.06144 1.03886 D41 -3.03176 -0.00311 0.00000 -0.03529 -0.03446 -3.06622 D42 1.19238 -0.00448 0.00000 -0.06016 -0.05796 1.13443 D43 -1.07605 0.00064 0.00000 0.01291 0.01181 -1.06424 D44 -1.23256 0.00469 0.00000 0.03106 0.03213 -1.20043 D45 -3.03763 0.00272 0.00000 0.01563 0.01573 -3.02190 D46 0.67768 -0.00805 0.00000 -0.07114 -0.07166 0.60602 D47 1.78025 0.00308 0.00000 0.01098 0.01200 1.79225 D48 -0.02482 0.00111 0.00000 -0.00446 -0.00440 -0.02921 D49 -2.59270 -0.00966 0.00000 -0.09123 -0.09179 -2.68448 D50 -0.11138 -0.00008 0.00000 -0.00923 -0.00873 -0.12011 D51 2.97979 -0.00205 0.00000 -0.03698 -0.03641 2.94339 D52 -3.12235 0.00144 0.00000 0.00920 0.00947 -3.11288 D53 -0.03117 -0.00053 0.00000 -0.01855 -0.01821 -0.04938 D54 1.46296 0.00214 0.00000 0.04338 0.04230 1.50526 D55 -0.68147 0.00129 0.00000 0.03715 0.03671 -0.64476 D56 -2.72265 0.00147 0.00000 0.03772 0.03711 -2.68554 D57 -0.27580 0.00623 0.00000 0.05862 0.05872 -0.21707 D58 -2.42022 0.00538 0.00000 0.05239 0.05313 -2.36709 D59 1.82178 0.00557 0.00000 0.05296 0.05353 1.87532 D60 -2.85141 -0.00422 0.00000 -0.03108 -0.03140 -2.88281 D61 1.28735 -0.00506 0.00000 -0.03731 -0.03699 1.25036 D62 -0.75383 -0.00488 0.00000 -0.03674 -0.03659 -0.79042 D63 1.29246 -0.00401 0.00000 -0.03195 -0.03237 1.26009 D64 -1.79925 -0.00200 0.00000 -0.00367 -0.00374 -1.80299 D65 3.07744 -0.00349 0.00000 -0.03371 -0.03385 3.04359 D66 -0.01427 -0.00148 0.00000 -0.00544 -0.00522 -0.01950 D67 -0.78321 0.00851 0.00000 0.07890 0.07935 -0.70386 D68 2.40826 0.01052 0.00000 0.10717 0.10798 2.51624 D69 -0.59585 -0.00846 0.00000 -0.08828 -0.08553 -0.68138 D70 1.55426 -0.00469 0.00000 -0.06483 -0.06268 1.49159 D71 -2.64326 -0.00628 0.00000 -0.08029 -0.07785 -2.72111 D72 1.13577 -0.00935 0.00000 -0.08631 -0.08731 1.04846 D73 -2.99730 -0.00558 0.00000 -0.06287 -0.06445 -3.06175 D74 -0.91164 -0.00717 0.00000 -0.07832 -0.07962 -0.99127 D75 -2.72506 0.00150 0.00000 0.02818 0.02920 -2.69586 D76 -0.57495 0.00527 0.00000 0.05163 0.05205 -0.52290 D77 1.51071 0.00369 0.00000 0.03617 0.03688 1.54759 D78 -0.58382 0.00136 0.00000 0.01894 0.02037 -0.56345 D79 1.54789 0.00213 0.00000 0.02190 0.02236 1.57025 D80 -2.66835 0.00203 0.00000 0.01746 0.01809 -2.65026 D81 -2.73099 -0.00169 0.00000 -0.00700 -0.00581 -2.73680 D82 -0.59928 -0.00093 0.00000 -0.00404 -0.00382 -0.60310 D83 1.46767 -0.00102 0.00000 -0.00848 -0.00809 1.45958 D84 1.46107 -0.00052 0.00000 0.00655 0.00737 1.46844 D85 -2.69039 0.00024 0.00000 0.00952 0.00936 -2.68104 D86 -0.62345 0.00015 0.00000 0.00508 0.00509 -0.61836 Item Value Threshold Converged? Maximum Force 0.023126 0.000450 NO RMS Force 0.004934 0.000300 NO Maximum Displacement 0.312805 0.001800 NO RMS Displacement 0.071330 0.001200 NO Predicted change in Energy=-2.519600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986934 -1.064627 -0.062423 2 8 0 2.778113 0.038053 0.308084 3 6 0 2.061258 1.211081 -0.004991 4 6 0 0.821235 0.838171 -0.739317 5 6 0 0.757199 -0.570372 -0.745504 6 1 0 0.562661 1.425714 -1.627155 7 1 0 0.460376 -1.064750 -1.678983 8 8 0 2.417543 -2.164847 0.241120 9 8 0 2.566503 2.259442 0.359521 10 6 0 -0.883727 0.785252 1.352501 11 6 0 -1.209487 1.351882 0.127722 12 6 0 -1.072612 -1.334357 0.266474 13 6 0 -0.734241 -0.614056 1.415707 14 1 0 -0.881398 -2.417416 0.244699 15 1 0 -1.213400 2.452052 0.050891 16 6 0 -2.302901 -0.818200 -0.406889 17 6 0 -2.105997 0.631137 -0.827905 18 1 0 -1.681057 0.697704 -1.863981 19 1 0 -3.103160 1.148085 -0.840734 20 1 0 -0.611222 1.417775 2.209418 21 1 0 -0.301515 -1.102771 2.298964 22 1 0 -2.595676 -1.457913 -1.270014 23 1 0 -3.126589 -0.843513 0.352405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406820 0.000000 3 C 2.277646 1.409927 0.000000 4 C 2.331884 2.359367 1.488608 0.000000 5 C 1.491019 2.358882 2.328627 1.410011 0.000000 6 H 3.267834 3.252535 2.218846 1.095593 2.190779 7 H 2.223431 3.246000 3.247226 2.152742 1.097222 8 O 1.219855 2.233218 3.403586 3.539432 2.504501 9 O 3.400496 2.232038 1.219509 2.504678 3.535888 10 C 3.696587 3.880488 3.270635 2.699147 2.988641 11 C 4.011580 4.202337 3.276463 2.267043 2.885383 12 C 3.088972 4.088194 4.046491 3.052565 2.226203 13 C 3.129325 3.740148 3.628267 3.028629 2.626240 14 H 3.186171 4.407422 4.678414 3.803431 2.660277 15 H 4.756260 4.671801 3.502359 2.714549 3.694936 16 C 4.310692 5.202025 4.829636 3.551661 3.088736 17 C 4.495961 5.049432 4.287136 2.935881 3.106172 18 H 4.450346 5.003719 4.210026 2.747010 2.967170 19 H 5.604545 6.094369 5.231983 3.937919 4.226646 20 H 4.251352 4.123869 3.476849 3.329100 3.815346 21 H 3.288556 3.840467 4.030485 3.776105 3.266972 22 H 4.755340 5.797061 5.514603 4.150774 3.507793 23 H 5.135084 5.970312 5.591318 4.427779 4.045221 6 7 8 9 10 6 H 0.000000 7 H 2.493102 0.000000 8 O 4.452322 2.954236 0.000000 9 O 2.942340 4.431875 4.428379 0.000000 10 C 3.373512 3.797237 4.564717 3.881151 0.000000 11 C 2.495106 3.448584 5.053275 3.890436 1.388262 12 C 3.725312 2.491494 3.587693 5.115389 2.389116 13 C 3.886082 3.347737 3.703830 4.501936 1.408688 14 H 4.512072 2.707511 3.308597 5.811557 3.388851 15 H 2.650208 4.261676 5.876708 3.797370 2.140350 16 C 3.838704 3.052001 4.951360 5.811227 2.771383 17 C 2.896877 3.191651 5.424275 5.088577 2.504370 18 H 2.370729 2.779605 5.424405 5.042296 3.314989 19 H 3.759493 4.277626 6.528713 5.900916 3.141307 20 H 4.012152 4.736129 5.087514 3.772063 1.099387 21 H 4.749153 4.050430 3.571555 4.826120 2.190752 22 H 4.291614 3.108261 5.283526 6.566750 3.852291 23 H 4.762207 4.128171 5.700501 6.483801 2.946777 11 12 13 14 15 11 C 0.000000 12 C 2.693300 0.000000 13 C 2.397848 1.397879 0.000000 14 H 3.785357 1.100024 2.155232 0.000000 15 H 1.102857 3.795154 3.390182 4.884620 0.000000 16 C 2.488095 1.494472 2.413343 2.236678 3.477230 17 C 1.495469 2.475625 2.909642 3.455980 2.210146 18 H 2.148769 3.006379 3.656983 3.845771 2.638783 19 H 2.136689 3.392868 3.715971 4.339031 2.463031 20 H 2.166962 3.400316 2.184822 4.317616 2.468115 21 H 3.400592 2.186147 1.098289 2.506903 4.303735 22 H 3.430763 2.166976 3.374927 2.480675 4.352391 23 H 2.923272 2.113559 2.628039 2.744022 3.822558 16 17 18 19 20 16 C 0.000000 17 C 1.522039 0.000000 18 H 2.192663 1.121810 0.000000 19 H 2.166775 1.123269 1.808938 0.000000 20 H 3.834896 3.475412 4.272661 3.947901 0.000000 21 H 3.377598 4.004985 4.740776 4.772135 2.541080 22 H 1.113524 2.190748 2.415783 2.689433 4.930932 23 H 1.120549 2.146935 3.062234 2.321764 3.858626 21 22 23 21 H 0.000000 22 H 4.257571 0.000000 23 H 3.440545 1.814277 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 -1.558796 1.189685 -0.233246 2 8 0 -2.425881 0.137594 0.113759 3 6 0 -1.760728 -1.077436 -0.149238 4 6 0 -0.469058 -0.784080 -0.828564 5 6 0 -0.327461 0.618634 -0.850378 6 1 0 -0.201890 -1.398791 -1.695211 7 1 0 0.039474 1.081313 -1.775138 8 8 0 -1.942007 2.316332 0.034827 9 8 0 -2.339357 -2.090913 0.204675 10 6 0 1.136418 -0.790655 1.341183 11 6 0 1.487523 -1.393474 0.140930 12 6 0 1.492191 1.298096 0.237363 13 6 0 1.061293 0.615530 1.378633 14 1 0 1.362039 2.389457 0.192143 15 1 0 1.434539 -2.493314 0.078972 16 6 0 2.722419 0.705302 -0.369745 17 6 0 2.466062 -0.737698 -0.780399 18 1 0 2.087083 -0.797508 -1.834560 19 1 0 3.432802 -1.308156 -0.738871 20 1 0 0.789726 -1.393792 2.192467 21 1 0 0.615208 1.140953 2.233721 22 1 0 3.090013 1.314418 -1.226359 23 1 0 3.509796 0.697890 0.427508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3141012 0.7293443 0.5688413 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4536833630 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000068 0.002470 -0.000504 Ang= -0.29 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) = -0.248187360331E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 -0.008213027 -0.002297010 0.010565740 2 8 -0.001265918 -0.000042484 0.002143110 3 6 -0.007278643 0.003403109 0.008512591 4 6 -0.000560324 -0.008319308 -0.010862375 5 6 0.006221867 0.004465983 -0.022764077 6 1 -0.008494786 0.006049595 0.006266338 7 1 -0.009655777 -0.009339437 0.006388220 8 8 0.001473715 -0.000616650 -0.002060783 9 8 0.001187587 0.000579910 -0.001559695 10 6 0.003477154 -0.004835362 -0.000452590 11 6 -0.006828364 0.008111692 0.011697586 12 6 -0.002526210 -0.003480207 0.025989938 13 6 -0.000354404 0.003896056 -0.001461802 14 1 0.003263563 0.000648918 -0.006690597 15 1 0.004739722 -0.000312979 -0.004950270 16 6 0.013944258 0.005169102 -0.014943085 17 6 0.009022054 0.000535814 -0.001385745 18 1 -0.000458546 -0.001014552 -0.000420068 19 1 0.000271957 0.000759605 -0.000154678 20 1 0.002484437 -0.000535197 -0.000283771 21 1 0.003900421 0.001222928 -0.001265554 22 1 -0.000564806 -0.000378833 -0.003184077 23 1 -0.003785930 -0.003670695 0.000875642 ------------------------------------------------------------------- Cartesian Forces: Max 0.025989938 RMS 0.006773419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012483547 RMS 0.003151504 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 --- -0.07877 0.00146 0.00288 0.00613 0.00737 Eigenvalues --- 0.01029 0.01152 0.01335 0.01515 0.01760 Eigenvalues --- 0.01941 0.02231 0.02441 0.02623 0.02975 Eigenvalues --- 0.03037 0.03235 0.03626 0.03665 0.03764 Eigenvalues --- 0.03823 0.04081 0.04271 0.04375 0.04590 Eigenvalues --- 0.04699 0.05814 0.06715 0.06895 0.07130 Eigenvalues --- 0.08729 0.09732 0.10218 0.10737 0.10872 Eigenvalues --- 0.13551 0.15024 0.16362 0.17271 0.19795 Eigenvalues --- 0.24659 0.27432 0.28230 0.28975 0.29609 Eigenvalues --- 0.32440 0.32588 0.32873 0.33702 0.34132 Eigenvalues --- 0.35635 0.36613 0.37174 0.37751 0.38983 Eigenvalues --- 0.40136 0.40787 0.41087 0.46007 0.56269 Eigenvalues --- 0.66382 1.18662 1.19432 Eigenvectors required to have negative eigenvalues: R9 R11 D22 D20 R7 1 0.63578 0.55470 0.11799 0.11644 -0.10776 R17 D12 R12 D49 A23 1 -0.10379 -0.10069 -0.09931 -0.09877 -0.09741 RFO step: Lambda0=4.675031657D-04 Lambda=-2.62003691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.07749720 RMS(Int)= 0.00298601 Iteration 2 RMS(Cart)= 0.00319630 RMS(Int)= 0.00154172 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00154171 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65851 0.00090 0.00000 0.00339 0.00266 2.66117 R2 2.81762 -0.00123 0.00000 -0.00345 -0.00261 2.81501 R3 2.30519 0.00056 0.00000 0.00012 0.00012 2.30531 R4 2.66437 0.00112 0.00000 -0.00081 -0.00215 2.66223 R5 2.81306 -0.00094 0.00000 -0.00019 -0.00028 2.81278 R6 2.30454 0.00052 0.00000 0.00010 0.00010 2.30464 R7 2.66454 0.00067 0.00000 -0.00121 0.00117 2.66570 R8 2.07037 0.00017 0.00000 -0.00332 -0.00332 2.06705 R9 4.28409 -0.01248 0.00000 -0.09033 -0.08929 4.19480 R10 2.07345 0.00139 0.00000 -0.00609 -0.00609 2.06736 R11 4.20691 -0.01076 0.00000 -0.02405 -0.02442 4.18249 R12 2.62344 0.00285 0.00000 0.00792 0.00793 2.63136 R13 2.66203 0.00003 0.00000 0.00569 0.00523 2.66726 R14 2.07754 0.00009 0.00000 0.00069 0.00069 2.07823 R15 2.08410 0.00002 0.00000 -0.00177 -0.00177 2.08233 R16 2.82603 -0.00154 0.00000 -0.00419 -0.00423 2.82180 R17 2.64161 0.00141 0.00000 -0.00867 -0.00914 2.63247 R18 2.07874 0.00006 0.00000 -0.00082 -0.00082 2.07792 R19 2.82414 0.00060 0.00000 -0.00782 -0.00856 2.81559 R20 2.07546 -0.00003 0.00000 0.00102 0.00102 2.07649 R21 2.87624 0.00087 0.00000 -0.00251 -0.00289 2.87335 R22 2.10426 0.00283 0.00000 0.00765 0.00765 2.11191 R23 2.11753 0.00346 0.00000 0.01190 0.01190 2.12943 R24 2.11991 0.00015 0.00000 0.00159 0.00159 2.12151 R25 2.12267 0.00011 0.00000 0.00087 0.00087 2.12354 A1 1.90146 -0.00107 0.00000 -0.00022 0.00154 1.90300 A2 2.02961 0.00038 0.00000 -0.00209 -0.00298 2.02663 A3 2.35198 0.00068 0.00000 0.00218 0.00129 2.35326 A4 1.88357 0.00054 0.00000 -0.00044 -0.00082 1.88275 A5 1.90144 -0.00052 0.00000 -0.00113 -0.00074 1.90069 A6 2.02439 0.00028 0.00000 0.00193 0.00172 2.02611 A7 2.35734 0.00024 0.00000 -0.00075 -0.00096 2.35638 A8 1.86528 -0.00013 0.00000 0.00153 0.00222 1.86750 A9 2.05106 0.00209 0.00000 0.03259 0.02658 2.07763 A10 2.09526 -0.00639 0.00000 -0.10508 -0.10527 1.98999 A11 2.11934 0.00268 0.00000 0.04826 0.04684 2.16618 A12 1.75927 0.00304 0.00000 0.03998 0.03942 1.79869 A13 1.54779 -0.00264 0.00000 -0.04158 -0.04216 1.50563 A14 1.86678 0.00106 0.00000 0.00009 -0.00244 1.86434 A15 2.05276 0.00167 0.00000 0.04193 0.03574 2.08850 A16 1.93466 -0.00603 0.00000 -0.07868 -0.07982 1.85485 A17 2.05570 0.00439 0.00000 0.07743 0.07455 2.13025 A18 1.95860 -0.00026 0.00000 -0.02164 -0.02370 1.93490 A19 1.58055 -0.00246 0.00000 -0.04313 -0.03997 1.54059 A20 2.06000 0.00065 0.00000 0.00791 0.00619 2.06619 A21 2.10714 0.00031 0.00000 -0.00017 0.00070 2.10784 A22 2.10625 -0.00108 0.00000 -0.00955 -0.00878 2.09747 A23 1.60554 0.00207 0.00000 0.04482 0.04635 1.65188 A24 1.77479 0.00020 0.00000 -0.00762 -0.00854 1.76625 A25 1.75523 -0.00887 0.00000 -0.12582 -0.12739 1.62784 A26 2.05947 0.00098 0.00000 0.01701 0.01610 2.07557 A27 2.10333 0.00155 0.00000 0.01948 0.01938 2.12272 A28 2.01987 0.00064 0.00000 0.00597 0.00237 2.02224 A29 1.56872 0.00293 0.00000 0.05107 0.05381 1.62253 A30 1.75790 -0.00107 0.00000 -0.02869 -0.03143 1.72646 A31 1.93189 -0.00938 0.00000 -0.13225 -0.13426 1.79763 A32 2.07320 0.00090 0.00000 0.02455 0.02375 2.09695 A33 1.97331 0.00230 0.00000 0.04718 0.04773 2.02103 A34 2.06489 0.00158 0.00000 0.00150 -0.00657 2.05832 A35 2.03675 0.00095 0.00000 0.01071 0.00838 2.04513 A36 2.11754 -0.00129 0.00000 -0.01231 -0.01137 2.10617 A37 2.12615 0.00022 0.00000 -0.00079 0.00006 2.12622 A38 1.92518 0.00182 0.00000 0.02012 0.01716 1.94234 A39 1.94688 0.00027 0.00000 0.00805 0.00962 1.95650 A40 1.86714 -0.00116 0.00000 -0.01373 -0.01368 1.85345 A41 1.94621 0.00056 0.00000 -0.00320 -0.00323 1.94297 A42 1.87973 -0.00115 0.00000 -0.00003 0.00155 1.88128 A43 1.89546 -0.00051 0.00000 -0.01260 -0.01304 1.88242 A44 1.93877 0.00074 0.00000 0.01272 0.01178 1.95055 A45 1.91187 0.00005 0.00000 -0.00280 -0.00317 1.90870 A46 1.89408 -0.00019 0.00000 0.00580 0.00676 1.90083 A47 1.94012 -0.00031 0.00000 -0.00848 -0.00821 1.93190 A48 1.90345 -0.00036 0.00000 -0.00386 -0.00367 1.89977 A49 1.87383 0.00003 0.00000 -0.00360 -0.00378 1.87005 D1 0.08417 0.00160 0.00000 0.00881 0.00898 0.09315 D2 -3.04185 0.00214 0.00000 0.01566 0.01563 -3.02622 D3 -0.02628 -0.00153 0.00000 -0.01218 -0.01245 -0.03873 D4 2.33327 0.00769 0.00000 0.14283 0.14330 2.47656 D5 -2.16653 0.00176 0.00000 0.06204 0.06113 -2.10540 D6 3.09565 -0.00222 0.00000 -0.02089 -0.02092 3.07472 D7 -0.82799 0.00700 0.00000 0.13412 0.13482 -0.69317 D8 0.95540 0.00107 0.00000 0.05333 0.05266 1.00805 D9 -0.10870 -0.00111 0.00000 -0.00220 -0.00212 -0.11082 D10 3.03814 -0.00154 0.00000 -0.01004 -0.01012 3.02802 D11 0.09220 0.00009 0.00000 -0.00534 -0.00553 0.08668 D12 -2.36122 -0.00633 0.00000 -0.11977 -0.12113 -2.48235 D13 2.07632 0.00019 0.00000 -0.01387 -0.01291 2.06340 D14 -3.05606 0.00063 0.00000 0.00465 0.00465 -3.05142 D15 0.77370 -0.00578 0.00000 -0.10978 -0.11096 0.66274 D16 -1.07195 0.00073 0.00000 -0.00387 -0.00274 -1.07469 D17 -0.03903 0.00082 0.00000 0.01035 0.01066 -0.02838 D18 -2.39704 -0.00699 0.00000 -0.12634 -0.12822 -2.52527 D19 2.08622 -0.00612 0.00000 -0.10048 -0.10096 1.98526 D20 2.38157 0.00719 0.00000 0.12165 0.12256 2.50413 D21 0.02356 -0.00062 0.00000 -0.01504 -0.01632 0.00724 D22 -1.77636 0.00025 0.00000 0.01081 0.01094 -1.76542 D23 -2.24158 0.00660 0.00000 0.10895 0.10975 -2.13183 D24 1.68360 -0.00120 0.00000 -0.02774 -0.02913 1.65447 D25 -0.11633 -0.00034 0.00000 -0.00189 -0.00187 -0.11819 D26 -0.88802 -0.00090 0.00000 -0.00579 -0.00517 -0.89318 D27 1.19129 0.00067 0.00000 0.02209 0.02234 1.21363 D28 -3.00950 -0.00161 0.00000 -0.01706 -0.01490 -3.02441 D29 1.15145 -0.00204 0.00000 -0.02731 -0.02721 1.12424 D30 -3.05243 -0.00046 0.00000 0.00056 0.00029 -3.05214 D31 -0.97004 -0.00274 0.00000 -0.03858 -0.03695 -1.00699 D32 -3.00635 0.00043 0.00000 0.01692 0.01475 -2.99160 D33 -0.92704 0.00200 0.00000 0.04479 0.04225 -0.88479 D34 1.15535 -0.00028 0.00000 0.00565 0.00501 1.16036 D35 1.12288 -0.00115 0.00000 -0.04193 -0.04047 1.08240 D36 -0.95966 -0.00259 0.00000 -0.07509 -0.07227 -1.03193 D37 3.12486 0.00095 0.00000 0.00765 0.00540 3.13026 D38 -0.96312 0.00182 0.00000 0.02633 0.02599 -0.93713 D39 -3.04565 0.00037 0.00000 -0.00683 -0.00581 -3.05146 D40 1.03886 0.00391 0.00000 0.07591 0.07186 1.11073 D41 -3.06622 -0.00181 0.00000 -0.03340 -0.03212 -3.09834 D42 1.13443 -0.00325 0.00000 -0.06656 -0.06391 1.07052 D43 -1.06424 0.00028 0.00000 0.01618 0.01376 -1.05048 D44 -1.20043 0.00340 0.00000 0.03993 0.04094 -1.15949 D45 -3.02190 0.00185 0.00000 0.02074 0.02079 -3.00111 D46 0.60602 -0.00547 0.00000 -0.07682 -0.07723 0.52879 D47 1.79225 0.00233 0.00000 0.02549 0.02645 1.81870 D48 -0.02921 0.00078 0.00000 0.00630 0.00630 -0.02292 D49 -2.68448 -0.00654 0.00000 -0.09126 -0.09172 -2.77620 D50 -0.12011 0.00031 0.00000 0.00355 0.00392 -0.11619 D51 2.94339 -0.00133 0.00000 -0.03048 -0.03019 2.91320 D52 -3.11288 0.00126 0.00000 0.01715 0.01749 -3.09539 D53 -0.04938 -0.00038 0.00000 -0.01689 -0.01662 -0.06599 D54 1.50526 0.00150 0.00000 0.03124 0.03030 1.53555 D55 -0.64476 0.00135 0.00000 0.03533 0.03496 -0.60980 D56 -2.68554 0.00139 0.00000 0.03791 0.03743 -2.64811 D57 -0.21707 0.00414 0.00000 0.05090 0.05102 -0.16606 D58 -2.36709 0.00399 0.00000 0.05499 0.05568 -2.31141 D59 1.87532 0.00403 0.00000 0.05757 0.05815 1.93346 D60 -2.88281 -0.00311 0.00000 -0.04737 -0.04766 -2.93047 D61 1.25036 -0.00326 0.00000 -0.04329 -0.04299 1.20736 D62 -0.79042 -0.00322 0.00000 -0.04070 -0.04053 -0.83095 D63 1.26009 -0.00287 0.00000 -0.03796 -0.03817 1.22192 D64 -1.80299 -0.00114 0.00000 -0.00319 -0.00310 -1.80609 D65 3.04359 -0.00234 0.00000 -0.03932 -0.03970 3.00389 D66 -0.01950 -0.00062 0.00000 -0.00455 -0.00463 -0.02413 D67 -0.70386 0.00571 0.00000 0.07589 0.07624 -0.62762 D68 2.51624 0.00743 0.00000 0.11066 0.11131 2.62755 D69 -0.68138 -0.00625 0.00000 -0.11123 -0.10801 -0.78939 D70 1.49159 -0.00400 0.00000 -0.09481 -0.09215 1.39943 D71 -2.72111 -0.00518 0.00000 -0.11403 -0.11101 -2.83212 D72 1.04846 -0.00637 0.00000 -0.09491 -0.09571 0.95275 D73 -3.06175 -0.00412 0.00000 -0.07848 -0.07986 3.14158 D74 -0.99127 -0.00531 0.00000 -0.09771 -0.09871 -1.08998 D75 -2.69586 0.00138 0.00000 0.02826 0.02839 -2.66748 D76 -0.52290 0.00363 0.00000 0.04468 0.04425 -0.47865 D77 1.54759 0.00244 0.00000 0.02546 0.02539 1.57298 D78 -0.56345 0.00142 0.00000 0.03382 0.03522 -0.52823 D79 1.57025 0.00179 0.00000 0.03321 0.03362 1.60387 D80 -2.65026 0.00142 0.00000 0.02129 0.02189 -2.62837 D81 -2.73680 -0.00067 0.00000 0.01096 0.01223 -2.72457 D82 -0.60310 -0.00029 0.00000 0.01034 0.01063 -0.59247 D83 1.45958 -0.00066 0.00000 -0.00158 -0.00110 1.45848 D84 1.46844 0.00036 0.00000 0.02826 0.02904 1.49749 D85 -2.68104 0.00073 0.00000 0.02765 0.02743 -2.65360 D86 -0.61836 0.00036 0.00000 0.01573 0.01571 -0.60265 Item Value Threshold Converged? Maximum Force 0.012484 0.000450 NO RMS Force 0.003152 0.000300 NO Maximum Displacement 0.308802 0.001800 NO RMS Displacement 0.078883 0.001200 NO Predicted change in Energy=-1.735860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900282 -1.069233 -0.081026 2 8 0 2.670000 0.044734 0.305911 3 6 0 1.949006 1.206903 -0.032052 4 6 0 0.735629 0.815299 -0.800083 5 6 0 0.690969 -0.594589 -0.809927 6 1 0 0.407498 1.445271 -1.631911 7 1 0 0.322955 -1.157829 -1.672576 8 8 0 2.328467 -2.160853 0.255466 9 8 0 2.424821 2.263083 0.349281 10 6 0 -0.843943 0.793000 1.407086 11 6 0 -1.174948 1.370718 0.184134 12 6 0 -1.053147 -1.335906 0.333366 13 6 0 -0.707158 -0.610351 1.471095 14 1 0 -0.844979 -2.414373 0.281677 15 1 0 -1.153002 2.468390 0.089968 16 6 0 -2.210908 -0.810533 -0.443491 17 6 0 -2.004111 0.646767 -0.824886 18 1 0 -1.517646 0.727636 -1.833431 19 1 0 -3.006925 1.148311 -0.899609 20 1 0 -0.543860 1.417211 2.261352 21 1 0 -0.244502 -1.089204 2.345210 22 1 0 -2.434340 -1.437760 -1.341062 23 1 0 -3.101316 -0.863169 0.245122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408228 0.000000 3 C 2.277184 1.408789 0.000000 4 C 2.329146 2.357707 1.488459 0.000000 5 C 1.489638 2.360168 2.330906 1.410629 0.000000 6 H 3.310042 3.291743 2.234417 1.093834 2.217440 7 H 2.242508 3.296845 3.305650 2.196538 1.094000 8 O 1.219920 2.232444 3.401241 3.536778 2.503926 9 O 3.400681 2.232278 1.219562 2.504094 3.537838 10 C 3.634991 3.757697 3.169069 2.714248 3.032574 11 C 3.934554 4.068991 3.135708 2.219793 2.886562 12 C 2.994258 3.970988 3.951244 3.018627 2.213280 13 C 3.068940 3.632077 3.552051 3.045055 2.675457 14 H 3.078541 4.289857 4.584585 3.754904 2.619609 15 H 4.676169 4.531675 3.350924 2.663049 3.686717 16 C 4.135237 5.011620 4.641574 3.384163 2.932882 17 C 4.329235 4.846489 4.070562 2.745031 2.967262 18 H 4.240506 4.751791 3.936031 2.480472 2.770166 19 H 5.446858 5.907507 5.031634 3.758658 4.089030 20 H 4.200354 4.004540 3.393864 3.372206 3.873616 21 H 3.238383 3.733481 3.966731 3.805346 3.327858 22 H 4.529068 5.564584 5.284078 3.926530 3.280335 23 H 5.016454 5.842608 5.465141 4.316463 3.945464 6 7 8 9 10 6 H 0.000000 7 H 2.604790 0.000000 8 O 4.500716 2.957276 0.000000 9 O 2.943388 4.495374 4.425980 0.000000 10 C 3.350681 3.827755 4.485049 3.736966 0.000000 11 C 2.409920 3.476297 4.975038 3.712402 1.392456 12 C 3.705501 2.439093 3.481655 5.004921 2.393508 13 C 3.885446 3.353138 3.618954 4.395951 1.411454 14 H 4.486354 2.600400 3.183664 5.707430 3.399087 15 H 2.539055 4.293539 5.794645 3.593078 2.153427 16 C 3.654728 2.837556 4.787257 5.618325 2.804380 17 C 2.665474 3.064373 5.274574 4.858661 2.519737 18 H 2.064410 2.639823 5.243992 4.760764 3.310453 19 H 3.504673 4.123574 6.383665 5.683864 3.182072 20 H 4.007913 4.781003 5.007633 3.631058 1.099754 21 H 4.760899 4.058242 3.483624 4.727245 2.186801 22 H 4.058633 2.791225 5.075047 6.337582 3.880461 23 H 4.600426 3.935736 5.582708 6.349999 3.031301 11 12 13 14 15 11 C 0.000000 12 C 2.713470 0.000000 13 C 2.408264 1.393042 0.000000 14 H 3.800699 1.099590 2.165226 0.000000 15 H 1.101922 3.813382 3.403666 4.896224 0.000000 16 C 2.494991 1.489944 2.442740 2.227989 3.486414 17 C 1.493231 2.485331 2.921296 3.455235 2.208994 18 H 2.145126 3.028031 3.656090 3.846867 2.619666 19 H 2.140117 3.392463 3.741933 4.331532 2.481714 20 H 2.171467 3.399435 2.182242 4.323289 2.488160 21 H 3.403997 2.182266 1.098829 2.524840 4.309056 22 H 3.435090 2.172965 3.402352 2.472474 4.352894 23 H 2.950401 2.103868 2.701651 2.738362 3.862550 16 17 18 19 20 16 C 0.000000 17 C 1.520510 0.000000 18 H 2.185980 1.122653 0.000000 19 H 2.163044 1.123728 1.807468 0.000000 20 H 3.880472 3.500112 4.265093 4.016300 0.000000 21 H 3.423633 4.019867 4.731051 4.813139 2.525621 22 H 1.117574 2.190158 2.402436 2.685237 4.970127 23 H 1.126847 2.151438 3.059257 2.316328 3.975663 21 22 23 21 H 0.000000 22 H 4.301800 0.000000 23 H 3.552864 1.814109 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 -1.500876 1.188287 -0.250421 2 8 0 -2.345642 0.121589 0.112388 3 6 0 -1.671523 -1.081284 -0.176312 4 6 0 -0.404091 -0.764514 -0.889601 5 6 0 -0.284919 0.640855 -0.914341 6 1 0 -0.070376 -1.422769 -1.696947 7 1 0 0.152803 1.171551 -1.764987 8 8 0 -1.886563 2.305479 0.051788 9 8 0 -2.219821 -2.105632 0.194379 10 6 0 1.067752 -0.792073 1.390763 11 6 0 1.425677 -1.404013 0.192283 12 6 0 1.439448 1.307174 0.302699 13 6 0 1.002080 0.617275 1.431111 14 1 0 1.290985 2.394131 0.227980 15 1 0 1.350527 -2.500321 0.110459 16 6 0 2.603593 0.711065 -0.410990 17 6 0 2.338798 -0.738939 -0.784253 18 1 0 1.897249 -0.809148 -1.814037 19 1 0 3.316261 -1.292946 -0.804439 20 1 0 0.694982 -1.387303 2.237051 21 1 0 0.524221 1.132238 2.276031 22 1 0 2.902124 1.312657 -1.304264 23 1 0 3.461793 0.727422 0.319085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839785 0.7776992 0.6024529 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 463.0163191647 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001644 0.002690 -0.001935 Ang= -0.42 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) = -0.409013832843E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.005395971 -0.001297511 0.006584714 2 8 -0.001443375 -0.000397825 0.002676252 3 6 -0.004508354 0.001417954 0.004906497 4 6 0.002487432 -0.009678152 -0.006775395 5 6 0.006483837 0.008117266 -0.013536965 6 1 -0.002790005 0.003499254 0.003264867 7 1 -0.005436042 -0.004686560 0.004349063 8 8 0.001377757 -0.000977004 -0.002052739 9 8 0.001117217 0.000901703 -0.001446043 10 6 0.000870640 -0.004303222 -0.006696325 11 6 -0.001952975 0.001112202 0.012631423 12 6 0.000041005 -0.001613152 0.014714058 13 6 -0.001704776 0.006379065 -0.003571193 14 1 0.001750379 -0.000025009 -0.002752668 15 1 0.002687398 -0.000124361 -0.002356320 16 6 0.005210744 0.003082722 -0.005420820 17 6 0.001570892 0.000273592 0.000915737 18 1 -0.003016319 -0.000856122 -0.001419594 19 1 0.000175617 0.000645374 0.000080084 20 1 0.000998447 -0.000188471 -0.000492014 21 1 0.001897644 0.000556377 -0.000871889 22 1 0.001440191 0.000677105 -0.001123338 23 1 -0.001861384 -0.002515227 -0.001607391 ------------------------------------------------------------------- Cartesian Forces: Max 0.014714058 RMS 0.004358392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005566026 RMS 0.001617783 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 --- -0.07932 0.00115 0.00196 0.00588 0.00736 Eigenvalues --- 0.01030 0.01148 0.01411 0.01501 0.01757 Eigenvalues --- 0.01899 0.02236 0.02514 0.02734 0.02974 Eigenvalues --- 0.03012 0.03426 0.03633 0.03693 0.03756 Eigenvalues --- 0.03921 0.04015 0.04191 0.04271 0.04581 Eigenvalues --- 0.04725 0.05768 0.06707 0.06885 0.07044 Eigenvalues --- 0.08715 0.09658 0.10188 0.10500 0.10789 Eigenvalues --- 0.13447 0.14860 0.16316 0.17088 0.19762 Eigenvalues --- 0.24652 0.27227 0.28369 0.28957 0.29603 Eigenvalues --- 0.32439 0.32582 0.32855 0.33661 0.34145 Eigenvalues --- 0.35615 0.36607 0.37126 0.37754 0.38941 Eigenvalues --- 0.40134 0.40743 0.41062 0.45933 0.56183 Eigenvalues --- 0.66480 1.18661 1.19424 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D22 R7 1 0.62826 0.54723 0.12589 0.11849 -0.11080 D12 R17 D49 D68 D24 1 -0.11047 -0.10384 -0.10290 0.10215 -0.10009 RFO step: Lambda0=6.892406023D-05 Lambda=-1.06651629D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08410209 RMS(Int)= 0.00297703 Iteration 2 RMS(Cart)= 0.00376598 RMS(Int)= 0.00100314 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00100311 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66117 0.00023 0.00000 -0.00469 -0.00571 2.65546 R2 2.81501 -0.00054 0.00000 0.00541 0.00632 2.82133 R3 2.30531 0.00079 0.00000 0.00025 0.00025 2.30556 R4 2.66223 0.00075 0.00000 -0.00434 -0.00592 2.65631 R5 2.81278 -0.00034 0.00000 0.00602 0.00605 2.81883 R6 2.30464 0.00076 0.00000 0.00005 0.00005 2.30469 R7 2.66570 -0.00408 0.00000 -0.01657 -0.01372 2.65198 R8 2.06705 0.00037 0.00000 -0.00074 -0.00074 2.06631 R9 4.19480 -0.00225 0.00000 -0.06943 -0.06885 4.12595 R10 2.06736 0.00081 0.00000 -0.00313 -0.00313 2.06423 R11 4.18249 -0.00404 0.00000 -0.15005 -0.14985 4.03264 R12 2.63136 -0.00557 0.00000 -0.01202 -0.01201 2.61935 R13 2.66726 -0.00441 0.00000 -0.00859 -0.00883 2.65843 R14 2.07823 -0.00022 0.00000 0.00187 0.00187 2.08011 R15 2.08233 0.00013 0.00000 0.00071 0.00071 2.08304 R16 2.82180 0.00144 0.00000 0.00956 0.00933 2.83113 R17 2.63247 -0.00250 0.00000 -0.00212 -0.00235 2.63012 R18 2.07792 0.00049 0.00000 0.00242 0.00242 2.08034 R19 2.81559 0.00163 0.00000 0.00438 0.00372 2.81930 R20 2.07649 -0.00014 0.00000 0.00056 0.00056 2.07704 R21 2.87335 -0.00060 0.00000 -0.00829 -0.00927 2.86408 R22 2.11191 0.00023 0.00000 0.00240 0.00240 2.11431 R23 2.12943 0.00061 0.00000 0.00255 0.00255 2.13199 R24 2.12151 -0.00009 0.00000 0.00060 0.00060 2.12211 R25 2.12354 0.00013 0.00000 0.00050 0.00050 2.12404 A1 1.90300 -0.00068 0.00000 0.00576 0.00748 1.91047 A2 2.02663 0.00054 0.00000 -0.00020 -0.00106 2.02557 A3 2.35326 0.00013 0.00000 -0.00535 -0.00624 2.34702 A4 1.88275 -0.00049 0.00000 -0.00321 -0.00399 1.87876 A5 1.90069 -0.00048 0.00000 0.00233 0.00268 1.90337 A6 2.02611 0.00047 0.00000 0.00058 0.00041 2.02652 A7 2.35638 0.00002 0.00000 -0.00291 -0.00309 2.35328 A8 1.86750 0.00049 0.00000 0.00288 0.00329 1.87078 A9 2.07763 0.00014 0.00000 -0.00466 -0.00711 2.07053 A10 1.98999 -0.00415 0.00000 -0.13749 -0.13908 1.85091 A11 2.16618 0.00137 0.00000 0.05083 0.04908 2.21526 A12 1.79869 0.00111 0.00000 0.03382 0.03366 1.83235 A13 1.50563 -0.00027 0.00000 0.02282 0.02012 1.52575 A14 1.86434 0.00114 0.00000 -0.00260 -0.00540 1.85894 A15 2.08850 0.00015 0.00000 0.01793 0.01352 2.10202 A16 1.85485 -0.00450 0.00000 -0.12656 -0.12931 1.72554 A17 2.13025 0.00200 0.00000 0.06793 0.06605 2.19631 A18 1.93490 -0.00015 0.00000 -0.00795 -0.00909 1.92580 A19 1.54059 -0.00056 0.00000 0.00583 0.00647 1.54706 A20 2.06619 0.00189 0.00000 0.01582 0.01533 2.08152 A21 2.10784 -0.00089 0.00000 -0.00568 -0.00546 2.10237 A22 2.09747 -0.00106 0.00000 -0.00998 -0.00969 2.08778 A23 1.65188 -0.00108 0.00000 -0.01625 -0.01628 1.63560 A24 1.76625 -0.00008 0.00000 0.00650 0.00634 1.77260 A25 1.62784 -0.00142 0.00000 -0.01549 -0.01557 1.61227 A26 2.07557 0.00062 0.00000 0.00822 0.00821 2.08378 A27 2.12272 0.00059 0.00000 -0.01147 -0.01165 2.11106 A28 2.02224 -0.00024 0.00000 0.01255 0.01243 2.03467 A29 1.62253 -0.00028 0.00000 0.03227 0.03271 1.65524 A30 1.72646 -0.00112 0.00000 -0.02866 -0.02975 1.69672 A31 1.79763 -0.00172 0.00000 -0.04600 -0.04619 1.75144 A32 2.09695 0.00133 0.00000 0.02188 0.02225 2.11920 A33 2.02103 0.00006 0.00000 0.01088 0.01081 2.03184 A34 2.05832 0.00015 0.00000 -0.01095 -0.01248 2.04583 A35 2.04513 0.00082 0.00000 0.00478 0.00380 2.04893 A36 2.10617 -0.00067 0.00000 -0.00397 -0.00373 2.10244 A37 2.12622 -0.00027 0.00000 -0.00428 -0.00404 2.12217 A38 1.94234 0.00039 0.00000 0.02268 0.02080 1.96315 A39 1.95650 0.00057 0.00000 -0.00367 -0.00281 1.95369 A40 1.85345 -0.00059 0.00000 -0.00885 -0.00893 1.84453 A41 1.94297 -0.00014 0.00000 -0.01337 -0.01279 1.93018 A42 1.88128 0.00011 0.00000 0.01609 0.01659 1.89787 A43 1.88242 -0.00041 0.00000 -0.01297 -0.01323 1.86919 A44 1.95055 -0.00105 0.00000 0.01579 0.01437 1.96492 A45 1.90870 0.00152 0.00000 0.02587 0.02624 1.93494 A46 1.90083 0.00050 0.00000 -0.00350 -0.00303 1.89780 A47 1.93190 -0.00099 0.00000 -0.03062 -0.03024 1.90167 A48 1.89977 0.00090 0.00000 0.01327 0.01341 1.91319 A49 1.87005 -0.00087 0.00000 -0.02222 -0.02244 1.84761 D1 0.09315 0.00048 0.00000 -0.04554 -0.04657 0.04658 D2 -3.02622 0.00060 0.00000 -0.05335 -0.05493 -3.08115 D3 -0.03873 -0.00068 0.00000 0.03037 0.03108 -0.00766 D4 2.47656 0.00457 0.00000 0.16821 0.16762 2.64418 D5 -2.10540 0.00118 0.00000 0.10433 0.10102 -2.00438 D6 3.07472 -0.00084 0.00000 0.04041 0.04177 3.11649 D7 -0.69317 0.00441 0.00000 0.17825 0.17831 -0.51486 D8 1.00805 0.00103 0.00000 0.11437 0.11171 1.11977 D9 -0.11082 -0.00012 0.00000 0.04340 0.04436 -0.06647 D10 3.02802 -0.00046 0.00000 0.04236 0.04373 3.07175 D11 0.08668 -0.00025 0.00000 -0.02383 -0.02448 0.06219 D12 -2.48235 -0.00369 0.00000 -0.11442 -0.11348 -2.59584 D13 2.06340 -0.00078 0.00000 -0.05308 -0.05072 2.01268 D14 -3.05142 0.00018 0.00000 -0.02253 -0.02370 -3.07512 D15 0.66274 -0.00326 0.00000 -0.11311 -0.11270 0.55003 D16 -1.07469 -0.00035 0.00000 -0.05178 -0.04994 -1.12463 D17 -0.02838 0.00053 0.00000 -0.00377 -0.00373 -0.03210 D18 -2.52527 -0.00404 0.00000 -0.12271 -0.12448 -2.64974 D19 1.98526 -0.00425 0.00000 -0.15966 -0.16140 1.82386 D20 2.50413 0.00366 0.00000 0.06844 0.06963 2.57376 D21 0.00724 -0.00091 0.00000 -0.05050 -0.05112 -0.04388 D22 -1.76542 -0.00112 0.00000 -0.08745 -0.08804 -1.85346 D23 -2.13183 0.00449 0.00000 0.13480 0.13655 -1.99528 D24 1.65447 -0.00008 0.00000 0.01586 0.01580 1.67027 D25 -0.11819 -0.00029 0.00000 -0.02109 -0.02112 -0.13931 D26 -0.89318 -0.00015 0.00000 0.03946 0.03918 -0.85400 D27 1.21363 0.00018 0.00000 0.04487 0.04449 1.25812 D28 -3.02441 -0.00043 0.00000 0.05501 0.05441 -2.96999 D29 1.12424 -0.00085 0.00000 -0.00134 -0.00102 1.12322 D30 -3.05214 -0.00052 0.00000 0.00407 0.00430 -3.04784 D31 -1.00699 -0.00113 0.00000 0.01421 0.01422 -0.99277 D32 -2.99160 0.00058 0.00000 0.05904 0.05910 -2.93250 D33 -0.88479 0.00092 0.00000 0.06445 0.06441 -0.82037 D34 1.16036 0.00030 0.00000 0.07459 0.07434 1.23470 D35 1.08240 0.00049 0.00000 -0.04464 -0.04312 1.03929 D36 -1.03193 -0.00064 0.00000 -0.06953 -0.06774 -1.09966 D37 3.13026 0.00017 0.00000 -0.03224 -0.03165 3.09861 D38 -0.93713 0.00175 0.00000 0.03379 0.03246 -0.90468 D39 -3.05146 0.00062 0.00000 0.00891 0.00783 -3.04363 D40 1.11073 0.00143 0.00000 0.04620 0.04392 1.15464 D41 -3.09834 -0.00016 0.00000 -0.04123 -0.04056 -3.13890 D42 1.07052 -0.00129 0.00000 -0.06611 -0.06519 1.00533 D43 -1.05048 -0.00048 0.00000 -0.02882 -0.02910 -1.07958 D44 -1.15949 0.00077 0.00000 0.02502 0.02449 -1.13500 D45 -3.00111 0.00135 0.00000 0.02516 0.02494 -2.97616 D46 0.52879 -0.00149 0.00000 -0.00533 -0.00551 0.52328 D47 1.81870 0.00025 0.00000 0.02520 0.02483 1.84353 D48 -0.02292 0.00083 0.00000 0.02534 0.02529 0.00237 D49 -2.77620 -0.00202 0.00000 -0.00515 -0.00517 -2.78137 D50 -0.11619 0.00050 0.00000 0.02961 0.02943 -0.08676 D51 2.91320 -0.00061 0.00000 -0.00488 -0.00480 2.90840 D52 -3.09539 0.00101 0.00000 0.02904 0.02871 -3.06668 D53 -0.06599 -0.00010 0.00000 -0.00545 -0.00552 -0.07152 D54 1.53555 -0.00111 0.00000 -0.08897 -0.08855 1.44701 D55 -0.60980 -0.00022 0.00000 -0.07890 -0.07855 -0.68835 D56 -2.64811 -0.00032 0.00000 -0.06479 -0.06453 -2.71264 D57 -0.16606 0.00097 0.00000 -0.05844 -0.05838 -0.22443 D58 -2.31141 0.00186 0.00000 -0.04837 -0.04838 -2.35978 D59 1.93346 0.00176 0.00000 -0.03425 -0.03436 1.89911 D60 -2.93047 -0.00197 0.00000 -0.08735 -0.08732 -3.01779 D61 1.20736 -0.00108 0.00000 -0.07728 -0.07732 1.13005 D62 -0.83095 -0.00118 0.00000 -0.06316 -0.06330 -0.89425 D63 1.22192 -0.00042 0.00000 -0.02328 -0.02286 1.19906 D64 -1.80609 0.00074 0.00000 0.01160 0.01176 -1.79433 D65 3.00389 -0.00166 0.00000 -0.03341 -0.03327 2.97062 D66 -0.02413 -0.00051 0.00000 0.00147 0.00135 -0.02278 D67 -0.62762 0.00165 0.00000 0.00978 0.01004 -0.61758 D68 2.62755 0.00280 0.00000 0.04466 0.04466 2.67221 D69 -0.78939 -0.00187 0.00000 -0.09444 -0.09427 -0.88366 D70 1.39943 -0.00132 0.00000 -0.09736 -0.09724 1.30219 D71 -2.83212 -0.00187 0.00000 -0.12038 -0.11994 -2.95206 D72 0.95275 -0.00308 0.00000 -0.07811 -0.07805 0.87470 D73 3.14158 -0.00253 0.00000 -0.08103 -0.08103 3.06055 D74 -1.08998 -0.00308 0.00000 -0.10405 -0.10372 -1.19370 D75 -2.66748 0.00050 0.00000 -0.02648 -0.02677 -2.69424 D76 -0.47865 0.00105 0.00000 -0.02940 -0.02974 -0.50839 D77 1.57298 0.00050 0.00000 -0.05242 -0.05244 1.52054 D78 -0.52823 0.00160 0.00000 0.09391 0.09444 -0.43378 D79 1.60387 0.00212 0.00000 0.11638 0.11634 1.72021 D80 -2.62837 0.00104 0.00000 0.07955 0.07980 -2.54856 D81 -2.72457 0.00066 0.00000 0.09162 0.09216 -2.63241 D82 -0.59247 0.00119 0.00000 0.11410 0.11406 -0.47841 D83 1.45848 0.00010 0.00000 0.07727 0.07752 1.53599 D84 1.49749 0.00117 0.00000 0.10517 0.10553 1.60302 D85 -2.65360 0.00169 0.00000 0.12765 0.12743 -2.52617 D86 -0.60265 0.00061 0.00000 0.09082 0.09089 -0.51177 Item Value Threshold Converged? Maximum Force 0.005566 0.000450 NO RMS Force 0.001618 0.000300 NO Maximum Displacement 0.346546 0.001800 NO RMS Displacement 0.085596 0.001200 NO Predicted change in Energy=-8.111876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.778166 -1.090453 -0.030349 2 8 0 2.486616 0.018057 0.463530 3 6 0 1.823372 1.177324 0.025254 4 6 0 0.690830 0.784287 -0.862396 5 6 0 0.642509 -0.618175 -0.876654 6 1 0 0.400593 1.459844 -1.671716 7 1 0 0.267610 -1.236929 -1.695074 8 8 0 2.187891 -2.186116 0.316304 9 8 0 2.269055 2.237057 0.432351 10 6 0 -0.751616 0.820796 1.373297 11 6 0 -1.129749 1.401437 0.172820 12 6 0 -0.976295 -1.316867 0.325507 13 6 0 -0.616333 -0.577454 1.448360 14 1 0 -0.750913 -2.391750 0.249706 15 1 0 -1.084946 2.497455 0.064193 16 6 0 -2.135430 -0.805503 -0.462346 17 6 0 -2.004488 0.666959 -0.796658 18 1 0 -1.614359 0.769830 -1.844649 19 1 0 -3.021633 1.145261 -0.799196 20 1 0 -0.411450 1.446153 2.212854 21 1 0 -0.113746 -1.043295 2.307704 22 1 0 -2.307428 -1.405984 -1.390600 23 1 0 -3.039413 -0.948409 0.197370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405209 0.000000 3 C 2.268909 1.405659 0.000000 4 C 2.321476 2.360092 1.491660 0.000000 5 C 1.492982 2.366773 2.330599 1.403367 0.000000 6 H 3.331037 3.315044 2.232448 1.093442 2.238038 7 H 2.252675 3.340441 3.347916 2.226608 1.092345 8 O 1.220050 2.229191 3.395631 3.528997 2.503956 9 O 3.395200 2.229858 1.219589 2.505535 3.537159 10 C 3.467404 3.458065 2.928292 2.660885 3.012723 11 C 3.834940 3.882827 2.965287 2.183359 2.884637 12 C 2.786566 3.713869 3.761552 2.933474 2.133984 13 C 2.860660 3.309504 3.325152 2.983724 2.644245 14 H 2.857979 4.041594 4.406314 3.660957 2.521087 15 H 4.591235 4.366113 3.194147 2.635697 3.684623 16 C 3.947664 4.785269 4.454376 3.267295 2.814904 17 C 4.240778 4.709475 3.948230 2.698672 2.943563 18 H 4.273355 4.765590 3.934537 2.505779 2.820820 19 H 5.350478 5.762453 4.914755 3.730506 4.067142 20 H 4.032462 3.674014 3.138836 3.333205 3.862298 21 H 3.007997 3.359960 3.727352 3.746590 3.300422 22 H 4.317629 5.333718 5.073621 3.750445 3.096274 23 H 4.825050 5.616217 5.309900 4.247359 3.849563 6 7 8 9 10 6 H 0.000000 7 H 2.700151 0.000000 8 O 4.521027 2.938380 0.000000 9 O 2.919299 4.538755 4.425440 0.000000 10 C 3.317842 3.832487 4.335835 3.466357 0.000000 11 C 2.397430 3.521735 4.888544 3.509628 1.386100 12 C 3.687119 2.374118 3.281426 4.813947 2.391223 13 C 3.862589 3.331282 3.425350 4.156827 1.406783 14 H 4.455626 2.480558 2.946742 5.529866 3.403367 15 H 2.509351 4.343968 5.719342 3.384180 2.153149 16 C 3.609126 2.735022 4.604725 5.427443 2.815914 17 C 2.679330 3.097478 5.191798 4.715807 2.510390 18 H 2.136833 2.755225 5.278678 4.734806 3.331981 19 H 3.545685 4.158912 6.283435 5.540767 3.158794 20 H 3.968563 4.788733 4.852511 3.313733 1.100746 21 H 4.729274 4.025564 3.251039 4.467147 2.180557 22 H 3.952895 2.598481 4.871347 6.126916 3.875336 23 H 4.596391 3.821124 5.373154 6.195341 3.122003 11 12 13 14 15 11 C 0.000000 12 C 2.726910 0.000000 13 C 2.409690 1.391799 0.000000 14 H 3.812832 1.100870 2.178658 0.000000 15 H 1.102299 3.824807 3.404495 4.904112 0.000000 16 C 2.507073 1.491911 2.451623 2.222629 3.505752 17 C 1.498170 2.500400 2.918157 3.467279 2.222012 18 H 2.168860 3.077500 3.695286 3.889402 2.628430 19 H 2.142350 3.392704 3.715470 4.332068 2.514880 20 H 2.163260 3.393437 2.172882 4.324198 2.485071 21 H 3.400986 2.178976 1.099124 2.541587 4.302730 22 H 3.422400 2.173678 3.406751 2.466795 4.341397 23 H 3.028067 2.099676 2.752072 2.706142 3.963793 16 17 18 19 20 16 C 0.000000 17 C 1.515604 0.000000 18 H 2.159619 1.122973 0.000000 19 H 2.168941 1.123994 1.792858 0.000000 20 H 3.898559 3.493147 4.285760 3.997003 0.000000 21 H 3.437575 4.017080 4.772976 4.785228 2.508979 22 H 1.118846 2.177529 2.328234 2.714535 4.971348 23 H 1.128199 2.160688 3.025387 2.318817 4.086844 21 22 23 21 H 0.000000 22 H 4.315233 0.000000 23 H 3.608607 1.807437 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 -1.431014 1.169640 -0.264415 2 8 0 -2.214212 0.081457 0.156381 3 6 0 -1.545585 -1.095961 -0.221115 4 6 0 -0.323368 -0.734785 -0.996220 5 6 0 -0.234155 0.665735 -1.001032 6 1 0 0.022945 -1.417768 -1.776743 7 1 0 0.233977 1.274124 -1.778164 8 8 0 -1.840491 2.276306 0.045650 9 8 0 -2.057701 -2.142829 0.138331 10 6 0 0.899211 -0.814098 1.365838 11 6 0 1.372732 -1.404430 0.204563 12 6 0 1.282665 1.317036 0.351355 13 6 0 0.797139 0.587390 1.432550 14 1 0 1.096053 2.397972 0.258245 15 1 0 1.307351 -2.498643 0.088426 16 6 0 2.496241 0.773349 -0.324984 17 6 0 2.355844 -0.694530 -0.675235 18 1 0 2.063974 -0.785457 -1.755797 19 1 0 3.354679 -1.201685 -0.583118 20 1 0 0.463452 -1.430095 2.167277 21 1 0 0.228831 1.066770 2.242053 22 1 0 2.772351 1.369346 -1.230725 23 1 0 3.337360 0.889899 0.417826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2780820 0.8474134 0.6432993 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 468.4946392374 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.007607 0.016801 -0.010101 Ang= -2.41 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) = -0.472413096898E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002425321 -0.003806334 0.000370900 2 8 -0.000149275 -0.000576800 0.002105704 3 6 -0.003075672 0.002172010 -0.000270242 4 6 0.001867152 0.007358661 -0.002580790 5 6 0.005507313 -0.003989127 -0.003227762 6 1 -0.001520084 -0.000199368 0.000182628 7 1 -0.000917801 -0.000560388 -0.000521549 8 8 0.001241115 -0.002479645 -0.000772803 9 8 0.001176841 0.002119583 -0.000576962 10 6 0.001678728 -0.007836931 0.007352285 11 6 -0.003152970 -0.002192490 -0.004696972 12 6 -0.001280771 -0.001117182 0.001477608 13 6 -0.001360577 0.008560160 0.002573669 14 1 0.000019875 -0.000369937 0.000997413 15 1 0.000944971 -0.000740305 -0.002192100 16 6 -0.000853278 -0.002361439 0.000581374 17 6 0.000721828 0.004544897 0.000449464 18 1 0.000262451 0.002185963 -0.000217127 19 1 -0.000436008 -0.000099130 0.001637202 20 1 0.000775178 0.000146365 -0.000044610 21 1 0.000533509 0.000065500 0.000046077 22 1 0.001858246 -0.000013554 -0.000776046 23 1 -0.001415450 -0.000810510 -0.001897360 ------------------------------------------------------------------- Cartesian Forces: Max 0.008560160 RMS 0.002624151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007012726 RMS 0.001351740 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 --- -0.07908 0.00042 0.00159 0.00627 0.00728 Eigenvalues --- 0.01038 0.01143 0.01450 0.01651 0.01750 Eigenvalues --- 0.01925 0.02199 0.02508 0.02883 0.02959 Eigenvalues --- 0.02985 0.03369 0.03613 0.03636 0.03722 Eigenvalues --- 0.03840 0.03992 0.04167 0.04313 0.04525 Eigenvalues --- 0.04655 0.05767 0.06696 0.06871 0.07112 Eigenvalues --- 0.08721 0.09582 0.10192 0.10368 0.10711 Eigenvalues --- 0.13361 0.14749 0.16247 0.16914 0.19741 Eigenvalues --- 0.24713 0.27150 0.28367 0.28976 0.29615 Eigenvalues --- 0.32439 0.32582 0.32840 0.33711 0.34183 Eigenvalues --- 0.35635 0.36606 0.37102 0.37757 0.38915 Eigenvalues --- 0.40134 0.40785 0.41064 0.45949 0.56147 Eigenvalues --- 0.66379 1.18663 1.19454 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D22 R7 1 -0.62749 -0.54437 -0.12867 -0.12118 0.11385 D12 R17 D68 D24 D49 1 0.11139 0.10393 -0.10352 0.10238 0.10191 RFO step: Lambda0=1.193343841D-08 Lambda=-5.86200529D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06476529 RMS(Int)= 0.00297155 Iteration 2 RMS(Cart)= 0.00380044 RMS(Int)= 0.00090863 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00090861 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65546 0.00298 0.00000 0.00873 0.00876 2.66422 R2 2.82133 -0.00022 0.00000 -0.00978 -0.00971 2.81162 R3 2.30556 0.00242 0.00000 0.00241 0.00241 2.30797 R4 2.65631 0.00410 0.00000 0.00405 0.00398 2.66029 R5 2.81883 -0.00093 0.00000 -0.00536 -0.00542 2.81341 R6 2.30469 0.00208 0.00000 0.00286 0.00286 2.30755 R7 2.65198 0.00566 0.00000 0.05132 0.05223 2.70421 R8 2.06631 0.00015 0.00000 -0.00039 -0.00039 2.06591 R9 4.12595 0.00033 0.00000 -0.07637 -0.07480 4.05115 R10 2.06423 0.00102 0.00000 0.00124 0.00124 2.06547 R11 4.03264 0.00293 0.00000 0.10210 0.10104 4.13368 R12 2.61935 0.00701 0.00000 0.02940 0.02977 2.64912 R13 2.65843 -0.00560 0.00000 -0.03343 -0.03391 2.62452 R14 2.08011 0.00029 0.00000 -0.00045 -0.00045 2.07966 R15 2.08304 -0.00048 0.00000 0.00156 0.00156 2.08461 R16 2.83113 -0.00348 0.00000 -0.02477 -0.02477 2.80636 R17 2.63012 0.00442 0.00000 0.01524 0.01447 2.64459 R18 2.08034 0.00030 0.00000 0.00291 0.00291 2.08325 R19 2.81930 0.00154 0.00000 -0.01132 -0.01165 2.80765 R20 2.07704 0.00025 0.00000 0.00256 0.00256 2.07960 R21 2.86408 0.00283 0.00000 0.01856 0.01818 2.88226 R22 2.11431 0.00037 0.00000 0.00278 0.00278 2.11709 R23 2.13199 0.00013 0.00000 -0.00103 -0.00103 2.13096 R24 2.12211 0.00049 0.00000 0.00120 0.00120 2.12331 R25 2.12404 0.00035 0.00000 0.00405 0.00405 2.12809 A1 1.91047 -0.00216 0.00000 -0.00502 -0.00560 1.90487 A2 2.02557 0.00174 0.00000 0.00170 0.00194 2.02752 A3 2.34702 0.00042 0.00000 0.00353 0.00377 2.35080 A4 1.87876 0.00195 0.00000 0.01224 0.01120 1.88996 A5 1.90337 -0.00105 0.00000 0.00425 0.00344 1.90681 A6 2.02652 0.00111 0.00000 0.00109 0.00143 2.02795 A7 2.35328 -0.00006 0.00000 -0.00528 -0.00493 2.34835 A8 1.87078 -0.00025 0.00000 -0.01072 -0.01080 1.85999 A9 2.07053 0.00043 0.00000 0.02749 0.02807 2.09860 A10 1.85091 -0.00054 0.00000 -0.05122 -0.05118 1.79973 A11 2.21526 0.00009 0.00000 -0.01169 -0.01228 2.20298 A12 1.83235 -0.00020 0.00000 0.01330 0.01322 1.84557 A13 1.52575 0.00022 0.00000 0.02406 0.02443 1.55018 A14 1.85894 0.00153 0.00000 0.00419 0.00331 1.86225 A15 2.10202 -0.00076 0.00000 0.01583 0.01608 2.11810 A16 1.72554 -0.00081 0.00000 -0.02696 -0.02698 1.69856 A17 2.19631 -0.00026 0.00000 -0.00052 -0.00051 2.19579 A18 1.92580 -0.00154 0.00000 -0.04742 -0.04857 1.87723 A19 1.54706 0.00107 0.00000 0.03410 0.03454 1.58160 A20 2.08152 -0.00041 0.00000 -0.02798 -0.02823 2.05329 A21 2.10237 0.00022 0.00000 0.00317 0.00327 2.10564 A22 2.08778 0.00018 0.00000 0.02495 0.02518 2.11296 A23 1.63560 0.00118 0.00000 0.06723 0.06758 1.70318 A24 1.77260 -0.00120 0.00000 -0.06252 -0.06273 1.70987 A25 1.61227 -0.00025 0.00000 0.00765 0.00557 1.61784 A26 2.08378 0.00036 0.00000 0.00287 0.00399 2.08776 A27 2.11106 0.00110 0.00000 0.02368 0.02183 2.13289 A28 2.03467 -0.00136 0.00000 -0.03101 -0.03056 2.00412 A29 1.65524 0.00151 0.00000 0.06002 0.06110 1.71634 A30 1.69672 -0.00059 0.00000 -0.01274 -0.01161 1.68511 A31 1.75144 -0.00116 0.00000 -0.07675 -0.07946 1.67198 A32 2.11920 -0.00010 0.00000 -0.03199 -0.03230 2.08689 A33 2.03184 0.00007 0.00000 0.04609 0.04730 2.07915 A34 2.04583 0.00012 0.00000 -0.00241 -0.00336 2.04247 A35 2.04893 0.00046 0.00000 0.00408 0.00253 2.05146 A36 2.10244 -0.00031 0.00000 0.00835 0.00896 2.11140 A37 2.12217 -0.00019 0.00000 -0.01564 -0.01497 2.10721 A38 1.96315 -0.00048 0.00000 -0.00388 -0.00877 1.95437 A39 1.95369 -0.00045 0.00000 -0.00100 0.00036 1.95405 A40 1.84453 0.00100 0.00000 0.00940 0.01089 1.85542 A41 1.93018 0.00082 0.00000 -0.00944 -0.00833 1.92185 A42 1.89787 -0.00065 0.00000 0.01049 0.01224 1.91010 A43 1.86919 -0.00024 0.00000 -0.00418 -0.00489 1.86429 A44 1.96492 -0.00014 0.00000 0.01063 0.00702 1.97194 A45 1.93494 -0.00177 0.00000 -0.01976 -0.01861 1.91633 A46 1.89780 0.00043 0.00000 0.00102 0.00191 1.89971 A47 1.90167 0.00177 0.00000 0.02271 0.02321 1.92488 A48 1.91319 -0.00049 0.00000 -0.01493 -0.01310 1.90009 A49 1.84761 0.00020 0.00000 -0.00067 -0.00121 1.84640 D1 0.04658 -0.00009 0.00000 -0.07740 -0.07736 -0.03078 D2 -3.08115 -0.00011 0.00000 -0.09046 -0.09045 3.11159 D3 -0.00766 -0.00009 0.00000 0.04946 0.04888 0.04122 D4 2.64418 0.00082 0.00000 0.08338 0.08341 2.72760 D5 -2.00438 0.00144 0.00000 0.11040 0.11075 -1.89363 D6 3.11649 -0.00006 0.00000 0.06586 0.06535 -3.10134 D7 -0.51486 0.00085 0.00000 0.09978 0.09989 -0.41497 D8 1.11977 0.00147 0.00000 0.12680 0.12722 1.24699 D9 -0.06647 0.00018 0.00000 0.07492 0.07540 0.00894 D10 3.07175 0.00014 0.00000 0.08911 0.08984 -3.12160 D11 0.06219 -0.00035 0.00000 -0.04521 -0.04527 0.01692 D12 -2.59584 -0.00083 0.00000 -0.04921 -0.04899 -2.64483 D13 2.01268 -0.00093 0.00000 -0.05772 -0.05670 1.95598 D14 -3.07512 -0.00031 0.00000 -0.06321 -0.06347 -3.13859 D15 0.55003 -0.00079 0.00000 -0.06721 -0.06719 0.48284 D16 -1.12463 -0.00088 0.00000 -0.07572 -0.07490 -1.19953 D17 -0.03210 0.00019 0.00000 -0.00250 -0.00227 -0.03438 D18 -2.64974 -0.00065 0.00000 -0.04486 -0.04490 -2.69465 D19 1.82386 -0.00066 0.00000 -0.05120 -0.05079 1.77307 D20 2.57376 0.00083 0.00000 0.01614 0.01636 2.59012 D21 -0.04388 0.00000 0.00000 -0.02622 -0.02627 -0.07015 D22 -1.85346 -0.00002 0.00000 -0.03256 -0.03216 -1.88562 D23 -1.99528 0.00099 0.00000 0.05377 0.05393 -1.94135 D24 1.67027 0.00016 0.00000 0.01141 0.01130 1.68157 D25 -0.13931 0.00014 0.00000 0.00507 0.00541 -0.13391 D26 -0.85400 0.00015 0.00000 0.03087 0.03159 -0.82242 D27 1.25812 0.00062 0.00000 0.04010 0.03958 1.29770 D28 -2.96999 -0.00103 0.00000 0.00037 0.00095 -2.96904 D29 1.12322 -0.00044 0.00000 0.00329 0.00408 1.12730 D30 -3.04784 0.00003 0.00000 0.01253 0.01208 -3.03577 D31 -0.99277 -0.00162 0.00000 -0.02721 -0.02655 -1.01933 D32 -2.93250 -0.00031 0.00000 0.00034 0.00127 -2.93123 D33 -0.82037 0.00016 0.00000 0.00958 0.00926 -0.81111 D34 1.23470 -0.00149 0.00000 -0.03016 -0.02937 1.20533 D35 1.03929 0.00097 0.00000 -0.00875 -0.00786 1.03143 D36 -1.09966 0.00087 0.00000 0.01406 0.01477 -1.08489 D37 3.09861 0.00119 0.00000 0.03925 0.03804 3.13665 D38 -0.90468 0.00013 0.00000 0.01380 0.01359 -0.89109 D39 -3.04363 0.00003 0.00000 0.03661 0.03622 -3.00741 D40 1.15464 0.00035 0.00000 0.06180 0.05950 1.21414 D41 -3.13890 0.00033 0.00000 0.01127 0.01192 -3.12698 D42 1.00533 0.00023 0.00000 0.03408 0.03455 1.03988 D43 -1.07958 0.00055 0.00000 0.05926 0.05783 -1.02176 D44 -1.13500 -0.00064 0.00000 -0.02457 -0.02530 -1.16030 D45 -2.97616 -0.00003 0.00000 0.00739 0.00622 -2.96994 D46 0.52328 -0.00008 0.00000 0.02805 0.02762 0.55090 D47 1.84353 -0.00062 0.00000 -0.02127 -0.02146 1.82207 D48 0.00237 -0.00001 0.00000 0.01069 0.01006 0.01243 D49 -2.78137 -0.00006 0.00000 0.03135 0.03146 -2.74991 D50 -0.08676 0.00051 0.00000 0.03834 0.03856 -0.04820 D51 2.90840 0.00020 0.00000 0.01280 0.01288 2.92128 D52 -3.06668 0.00049 0.00000 0.03708 0.03681 -3.02987 D53 -0.07152 0.00018 0.00000 0.01154 0.01113 -0.06039 D54 1.44701 0.00121 0.00000 -0.04387 -0.04484 1.40216 D55 -0.68835 0.00031 0.00000 -0.06644 -0.06621 -0.75455 D56 -2.71264 0.00081 0.00000 -0.05510 -0.05551 -2.76815 D57 -0.22443 -0.00013 0.00000 -0.12964 -0.13111 -0.35555 D58 -2.35978 -0.00104 0.00000 -0.15220 -0.15248 -2.51226 D59 1.89911 -0.00054 0.00000 -0.14086 -0.14178 1.75733 D60 -3.01779 -0.00050 0.00000 -0.11580 -0.11684 -3.13463 D61 1.13005 -0.00141 0.00000 -0.13836 -0.13821 0.99184 D62 -0.89425 -0.00091 0.00000 -0.12702 -0.12751 -1.02175 D63 1.19906 -0.00019 0.00000 -0.05297 -0.05308 1.14599 D64 -1.79433 0.00014 0.00000 -0.02929 -0.02959 -1.82393 D65 2.97062 0.00005 0.00000 -0.03643 -0.03641 2.93421 D66 -0.02278 0.00038 0.00000 -0.01275 -0.01293 -0.03571 D67 -0.61758 0.00031 0.00000 -0.00753 -0.00710 -0.62468 D68 2.67221 0.00064 0.00000 0.01615 0.01638 2.68859 D69 -0.88366 -0.00202 0.00000 -0.14329 -0.14105 -1.02470 D70 1.30219 -0.00166 0.00000 -0.15975 -0.15863 1.14356 D71 -2.95206 -0.00159 0.00000 -0.15973 -0.15786 -3.10992 D72 0.87470 -0.00089 0.00000 -0.10274 -0.10325 0.77145 D73 3.06055 -0.00053 0.00000 -0.11921 -0.12084 2.93971 D74 -1.19370 -0.00046 0.00000 -0.11919 -0.12007 -1.31377 D75 -2.69424 -0.00070 0.00000 -0.08359 -0.08274 -2.77698 D76 -0.50839 -0.00034 0.00000 -0.10006 -0.10032 -0.60872 D77 1.52054 -0.00027 0.00000 -0.10004 -0.09956 1.42099 D78 -0.43378 0.00079 0.00000 0.16226 0.16198 -0.27180 D79 1.72021 -0.00028 0.00000 0.16069 0.15998 1.88019 D80 -2.54856 0.00068 0.00000 0.16434 0.16410 -2.38446 D81 -2.63241 0.00111 0.00000 0.17396 0.17448 -2.45793 D82 -0.47841 0.00004 0.00000 0.17238 0.17248 -0.30593 D83 1.53599 0.00100 0.00000 0.17604 0.17661 1.71260 D84 1.60302 0.00132 0.00000 0.17820 0.17798 1.78099 D85 -2.52617 0.00025 0.00000 0.17662 0.17597 -2.35020 D86 -0.51177 0.00121 0.00000 0.18028 0.18010 -0.33167 Item Value Threshold Converged? Maximum Force 0.007013 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.348770 0.001800 NO RMS Displacement 0.065265 0.001200 NO Predicted change in Energy=-5.041165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.762835 -1.108715 -0.059376 2 8 0 2.406092 0.013795 0.500846 3 6 0 1.776709 1.173791 0.010860 4 6 0 0.666220 0.782198 -0.900167 5 6 0 0.639356 -0.648427 -0.919381 6 1 0 0.362688 1.445011 -1.714849 7 1 0 0.252889 -1.269946 -1.731172 8 8 0 2.219120 -2.199456 0.246758 9 8 0 2.237952 2.238666 0.390840 10 6 0 -0.732158 0.835244 1.422775 11 6 0 -1.084826 1.382377 0.181220 12 6 0 -0.993208 -1.295335 0.384916 13 6 0 -0.655264 -0.548126 1.518912 14 1 0 -0.759905 -2.372322 0.353654 15 1 0 -0.998411 2.470305 0.020498 16 6 0 -2.088713 -0.816029 -0.496889 17 6 0 -1.993078 0.682799 -0.762747 18 1 0 -1.661420 0.870598 -1.819736 19 1 0 -3.021625 1.133753 -0.679586 20 1 0 -0.381367 1.481726 2.241386 21 1 0 -0.190065 -1.030197 2.391980 22 1 0 -2.122867 -1.377727 -1.465621 23 1 0 -3.052115 -1.040461 0.044488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409842 0.000000 3 C 2.283629 1.407765 0.000000 4 C 2.342017 2.362294 1.488792 0.000000 5 C 1.487843 2.361554 2.340812 1.431006 0.000000 6 H 3.350002 3.336642 2.247462 1.093233 2.256500 7 H 2.258502 3.356512 3.365792 2.252267 1.092999 8 O 1.221323 2.235620 3.410304 3.552069 2.502244 9 O 3.410775 2.233926 1.221101 2.501667 3.550703 10 C 3.492956 3.372440 2.898713 2.711887 3.093223 11 C 3.791121 3.763202 2.874181 2.143776 2.882411 12 C 2.797855 3.644516 3.729469 2.953181 2.187451 13 C 2.941505 3.274769 3.339717 3.060722 2.762494 14 H 2.851581 3.967210 4.373424 3.681969 2.559368 15 H 4.521088 4.225614 3.063059 2.543290 3.645839 16 C 3.887351 4.678392 4.377063 3.210392 2.765673 17 C 4.220324 4.625681 3.879541 2.664700 2.954049 18 H 4.329211 4.760658 3.906884 2.504262 2.900284 19 H 5.320186 5.666377 4.847920 3.711124 4.078780 20 H 4.074492 3.599198 3.118872 3.384690 3.945868 21 H 3.135144 3.377327 3.794140 3.854378 3.434938 22 H 4.141083 5.129794 4.888449 3.572676 2.908631 23 H 4.816554 5.577790 5.312400 4.247408 3.835322 6 7 8 9 10 6 H 0.000000 7 H 2.717225 0.000000 8 O 4.536119 2.939772 0.000000 9 O 2.929236 4.555630 4.440500 0.000000 10 C 3.378637 3.917847 4.393457 3.443260 0.000000 11 C 2.386273 3.532923 4.873385 3.437735 1.401851 12 C 3.709037 2.455856 3.339996 4.788485 2.384254 13 C 3.932687 3.450914 3.550683 4.172464 1.388837 14 H 4.484523 2.566609 2.985950 5.499976 3.381164 15 H 2.432128 4.315504 5.675418 3.265708 2.170413 16 C 3.550365 2.685627 4.585227 5.370219 2.872639 17 C 2.652753 3.129765 5.202798 4.653289 2.527778 18 H 2.106648 2.873039 5.362296 4.686508 3.373226 19 H 3.552777 4.195956 6.279634 5.479944 3.122609 20 H 4.025762 4.873930 4.928709 3.295195 1.100508 21 H 4.826824 4.153802 3.431227 4.537102 2.170966 22 H 3.769343 2.392979 4.739233 5.961668 3.895400 23 H 4.575338 3.758815 5.400936 6.233574 3.286357 11 12 13 14 15 11 C 0.000000 12 C 2.687010 0.000000 13 C 2.387631 1.399455 0.000000 14 H 3.772674 1.102411 2.167133 0.000000 15 H 1.103126 3.783235 3.387317 4.859929 0.000000 16 C 2.510102 1.485747 2.487971 2.216123 3.500920 17 C 1.485060 2.495973 2.917343 3.478625 2.190436 18 H 2.144342 3.162003 3.764531 4.006605 2.526876 19 H 2.134008 3.338878 3.641672 4.298317 2.523863 20 H 2.179222 3.396012 2.171931 4.308191 2.508062 21 H 3.392428 2.177991 1.100477 2.506150 4.304749 22 H 3.377542 2.169655 3.427759 2.481259 4.275547 23 H 3.123950 2.102368 2.856784 2.669020 4.067402 16 17 18 19 20 16 C 0.000000 17 C 1.525226 0.000000 18 H 2.185684 1.123606 0.000000 19 H 2.169183 1.126137 1.794254 0.000000 20 H 3.961421 3.501529 4.301712 3.952736 0.000000 21 H 3.463566 4.017152 4.849377 4.704777 2.523694 22 H 1.120318 2.180974 2.322347 2.780854 4.995117 23 H 1.127654 2.177801 3.010235 2.291816 4.280267 21 22 23 21 H 0.000000 22 H 4.328693 0.000000 23 H 3.701642 1.804905 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 -1.438550 1.171172 -0.258505 2 8 0 -2.143214 0.051604 0.229009 3 6 0 -1.493439 -1.111559 -0.225572 4 6 0 -0.305463 -0.725476 -1.035605 5 6 0 -0.255009 0.704629 -1.030028 6 1 0 0.054163 -1.381461 -1.832796 7 1 0 0.206854 1.331238 -1.797290 8 8 0 -1.901700 2.264855 0.026064 9 8 0 -2.000932 -2.173949 0.098260 10 6 0 0.894931 -0.835307 1.393659 11 6 0 1.340624 -1.370312 0.176978 12 6 0 1.273834 1.305344 0.414522 13 6 0 0.831720 0.547626 1.504877 14 1 0 1.060579 2.386414 0.381068 15 1 0 1.251011 -2.454218 -0.007421 16 6 0 2.431010 0.820570 -0.381330 17 6 0 2.334563 -0.672470 -0.677718 18 1 0 2.088638 -0.839463 -1.761289 19 1 0 3.345614 -1.141680 -0.517092 20 1 0 0.467666 -1.487566 2.170267 21 1 0 0.303380 1.024770 2.344066 22 1 0 2.553872 1.395513 -1.334985 23 1 0 3.349666 1.021069 0.241145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511764 0.8564892 0.6535964 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 468.4501974035 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.006191 -0.002905 -0.006560 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490448255484E-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 -0.002685245 0.001235118 -0.000741877 2 8 0.000444860 -0.000459835 -0.000161572 3 6 0.000324936 -0.000389100 -0.001123571 4 6 -0.002700400 -0.018413091 0.003746949 5 6 -0.000862266 0.016863998 0.004827232 6 1 0.001110881 -0.000778876 -0.000401499 7 1 -0.000066870 0.000978704 0.001581959 8 8 -0.000256786 0.001024992 -0.000147065 9 8 -0.000241830 -0.000755449 0.000004020 10 6 -0.003371810 0.006009616 -0.006010796 11 6 0.008136869 0.004903900 0.002199653 12 6 0.008146036 -0.004384192 -0.000837838 13 6 0.001070618 -0.005696131 -0.003151255 14 1 -0.000649880 -0.000184410 -0.000039858 15 1 0.000526607 0.000655647 0.001507141 16 6 -0.000791282 0.004224059 0.000051500 17 6 -0.007772264 -0.004371783 -0.000402315 18 1 -0.001253325 -0.000788389 -0.000374424 19 1 0.000356315 -0.000060760 0.001166409 20 1 0.000110050 0.000015925 -0.000527253 21 1 -0.000566069 0.000048611 0.000134853 22 1 0.001743709 -0.000262228 0.000371611 23 1 -0.000752855 0.000583672 -0.001672003 ------------------------------------------------------------------- Cartesian Forces: Max 0.018413091 RMS 0.004008683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014225954 RMS 0.001833027 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 --- -0.07907 -0.00203 0.00173 0.00684 0.00740 Eigenvalues --- 0.01047 0.01157 0.01446 0.01652 0.01747 Eigenvalues --- 0.01954 0.02181 0.02493 0.02953 0.02976 Eigenvalues --- 0.03063 0.03357 0.03604 0.03641 0.03730 Eigenvalues --- 0.03823 0.03981 0.04137 0.04338 0.04589 Eigenvalues --- 0.04708 0.05761 0.06700 0.06879 0.07236 Eigenvalues --- 0.08720 0.09515 0.10201 0.10320 0.10734 Eigenvalues --- 0.13311 0.14700 0.16277 0.16741 0.19921 Eigenvalues --- 0.24707 0.27046 0.28301 0.29053 0.29624 Eigenvalues --- 0.32436 0.32570 0.32829 0.33749 0.34238 Eigenvalues --- 0.35701 0.36599 0.37085 0.37755 0.38856 Eigenvalues --- 0.40133 0.40790 0.41057 0.45905 0.56211 Eigenvalues --- 0.66326 1.18662 1.19461 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D22 D12 1 -0.62883 -0.54437 -0.12680 -0.11944 0.11347 R7 D68 R17 D24 D49 1 0.11180 -0.10513 0.10415 0.10256 0.10215 RFO step: Lambda0=4.373872888D-06 Lambda=-6.98609632D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08386353 RMS(Int)= 0.00812770 Iteration 2 RMS(Cart)= 0.00763813 RMS(Int)= 0.00144050 Iteration 3 RMS(Cart)= 0.00007601 RMS(Int)= 0.00143833 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66422 -0.00225 0.00000 0.00989 0.01081 2.67502 R2 2.81162 -0.00238 0.00000 -0.00749 -0.00733 2.80429 R3 2.30797 -0.00105 0.00000 -0.00135 -0.00135 2.30662 R4 2.66029 -0.00197 0.00000 0.01871 0.01912 2.67941 R5 2.81341 -0.00018 0.00000 0.00270 0.00204 2.81545 R6 2.30755 -0.00075 0.00000 -0.00169 -0.00169 2.30585 R7 2.70421 -0.01423 0.00000 -0.12488 -0.12642 2.57779 R8 2.06591 -0.00048 0.00000 0.00384 0.00384 2.06975 R9 4.05115 -0.00110 0.00000 0.05579 0.05518 4.10633 R10 2.06547 -0.00171 0.00000 0.00254 0.00254 2.06801 R11 4.13368 -0.00499 0.00000 -0.14260 -0.14263 3.99106 R12 2.64912 -0.00595 0.00000 -0.01291 -0.01359 2.63553 R13 2.62452 0.00532 0.00000 0.02033 0.01963 2.64415 R14 2.07966 -0.00035 0.00000 0.00028 0.00028 2.07994 R15 2.08461 0.00047 0.00000 -0.00025 -0.00025 2.08435 R16 2.80636 0.00540 0.00000 0.03817 0.03747 2.84383 R17 2.64459 -0.00347 0.00000 -0.00911 -0.00910 2.63548 R18 2.08325 0.00004 0.00000 0.00161 0.00161 2.08487 R19 2.80765 0.00256 0.00000 0.00432 0.00624 2.81389 R20 2.07960 -0.00015 0.00000 0.00089 0.00089 2.08049 R21 2.88226 -0.00283 0.00000 -0.00535 -0.00372 2.87854 R22 2.11709 -0.00024 0.00000 0.00469 0.00469 2.12178 R23 2.13096 -0.00028 0.00000 -0.00320 -0.00320 2.12775 R24 2.12331 -0.00015 0.00000 -0.00099 -0.00099 2.12232 R25 2.12809 -0.00026 0.00000 -0.00078 -0.00078 2.12731 A1 1.90487 0.00096 0.00000 -0.02526 -0.02576 1.87911 A2 2.02752 -0.00071 0.00000 0.01326 0.01334 2.04085 A3 2.35080 -0.00025 0.00000 0.01202 0.01211 2.36290 A4 1.88996 -0.00344 0.00000 -0.00798 -0.00820 1.88176 A5 1.90681 0.00018 0.00000 -0.01834 -0.01998 1.88683 A6 2.02795 -0.00034 0.00000 0.00653 0.00733 2.03528 A7 2.34835 0.00016 0.00000 0.01173 0.01253 2.36088 A8 1.85999 0.00093 0.00000 0.01484 0.01602 1.87601 A9 2.09860 -0.00037 0.00000 -0.01708 -0.01676 2.08184 A10 1.79973 -0.00098 0.00000 0.00412 0.00359 1.80332 A11 2.20298 -0.00087 0.00000 0.00557 0.00389 2.20687 A12 1.84557 0.00160 0.00000 0.01860 0.01794 1.86351 A13 1.55018 -0.00018 0.00000 -0.02836 -0.02757 1.52261 A14 1.86225 0.00137 0.00000 0.03632 0.03622 1.89848 A15 2.11810 -0.00035 0.00000 -0.03361 -0.03397 2.08412 A16 1.69856 -0.00211 0.00000 -0.00213 -0.00233 1.69623 A17 2.19579 -0.00096 0.00000 0.00942 0.00932 2.20511 A18 1.87723 0.00298 0.00000 0.04416 0.04358 1.92081 A19 1.58160 -0.00108 0.00000 -0.06524 -0.06627 1.51533 A20 2.05329 0.00085 0.00000 0.01629 0.01450 2.06779 A21 2.10564 -0.00066 0.00000 -0.00368 -0.00301 2.10263 A22 2.11296 -0.00029 0.00000 -0.01582 -0.01499 2.09797 A23 1.70318 -0.00290 0.00000 -0.05319 -0.05039 1.65279 A24 1.70987 0.00195 0.00000 0.02018 0.01878 1.72865 A25 1.61784 0.00140 0.00000 0.06618 0.06236 1.68020 A26 2.08776 -0.00004 0.00000 0.01272 0.01253 2.10030 A27 2.13289 -0.00099 0.00000 -0.05666 -0.05782 2.07507 A28 2.00412 0.00094 0.00000 0.03305 0.03419 2.03831 A29 1.71634 -0.00275 0.00000 -0.01783 -0.01594 1.70040 A30 1.68511 0.00145 0.00000 0.02437 0.02381 1.70891 A31 1.67198 0.00138 0.00000 0.01256 0.01180 1.68378 A32 2.08689 0.00090 0.00000 0.01267 0.01277 2.09966 A33 2.07915 -0.00079 0.00000 -0.01668 -0.01895 2.06019 A34 2.04247 -0.00011 0.00000 -0.00359 -0.00194 2.04053 A35 2.05146 -0.00043 0.00000 0.01450 0.01347 2.06493 A36 2.11140 0.00013 0.00000 -0.01548 -0.01504 2.09636 A37 2.10721 0.00025 0.00000 -0.00126 -0.00071 2.10650 A38 1.95437 0.00112 0.00000 0.03694 0.03197 1.98634 A39 1.95405 -0.00094 0.00000 -0.04217 -0.03951 1.91453 A40 1.85542 0.00048 0.00000 0.01658 0.01657 1.87199 A41 1.92185 -0.00067 0.00000 -0.00797 -0.00605 1.91580 A42 1.91010 -0.00021 0.00000 -0.00049 -0.00005 1.91005 A43 1.86429 0.00022 0.00000 -0.00319 -0.00379 1.86050 A44 1.97194 -0.00040 0.00000 0.01591 0.00809 1.98004 A45 1.91633 0.00061 0.00000 -0.00449 -0.00307 1.91326 A46 1.89971 0.00017 0.00000 -0.02702 -0.02373 1.87598 A47 1.92488 -0.00172 0.00000 0.00062 0.00421 1.92909 A48 1.90009 0.00138 0.00000 0.00291 0.00400 1.90409 A49 1.84640 0.00002 0.00000 0.01141 0.01012 1.85653 D1 -0.03078 -0.00030 0.00000 -0.03826 -0.03848 -0.06926 D2 3.11159 -0.00082 0.00000 -0.06219 -0.06223 3.04936 D3 0.04122 0.00008 0.00000 0.01418 0.01466 0.05589 D4 2.72760 -0.00003 0.00000 0.04327 0.04278 2.77038 D5 -1.89363 -0.00269 0.00000 -0.04160 -0.04144 -1.93507 D6 -3.10134 0.00074 0.00000 0.04439 0.04481 -3.05653 D7 -0.41497 0.00063 0.00000 0.07348 0.07293 -0.34204 D8 1.24699 -0.00203 0.00000 -0.01140 -0.01130 1.23569 D9 0.00894 0.00056 0.00000 0.04912 0.04894 0.05787 D10 -3.12160 0.00060 0.00000 0.05560 0.05547 -3.06613 D11 0.01692 -0.00053 0.00000 -0.03987 -0.04000 -0.02308 D12 -2.64483 0.00025 0.00000 -0.04872 -0.04797 -2.69280 D13 1.95598 0.00117 0.00000 -0.01221 -0.01251 1.94347 D14 -3.13859 -0.00058 0.00000 -0.04814 -0.04842 3.09617 D15 0.48284 0.00020 0.00000 -0.05699 -0.05639 0.42645 D16 -1.19953 0.00112 0.00000 -0.02049 -0.02093 -1.22046 D17 -0.03438 0.00031 0.00000 0.01466 0.01468 -0.01970 D18 -2.69465 0.00017 0.00000 -0.00213 -0.00213 -2.69678 D19 1.77307 -0.00036 0.00000 0.04373 0.04598 1.81904 D20 2.59012 -0.00031 0.00000 0.01635 0.01639 2.60651 D21 -0.07015 -0.00045 0.00000 -0.00044 -0.00042 -0.07056 D22 -1.88562 -0.00097 0.00000 0.04542 0.04769 -1.83793 D23 -1.94135 0.00037 0.00000 -0.00362 -0.00382 -1.94517 D24 1.68157 0.00023 0.00000 -0.02041 -0.02063 1.66094 D25 -0.13391 -0.00030 0.00000 0.02545 0.02748 -0.10643 D26 -0.82242 -0.00099 0.00000 -0.06407 -0.06339 -0.88581 D27 1.29770 -0.00127 0.00000 -0.05905 -0.05851 1.23919 D28 -2.96904 0.00017 0.00000 -0.01129 -0.00740 -2.97645 D29 1.12730 0.00022 0.00000 -0.03935 -0.03745 1.08985 D30 -3.03577 -0.00005 0.00000 -0.03433 -0.03257 -3.06833 D31 -1.01933 0.00138 0.00000 0.01343 0.01854 -1.00079 D32 -2.93123 -0.00045 0.00000 -0.03955 -0.03951 -2.97073 D33 -0.81111 -0.00073 0.00000 -0.03454 -0.03463 -0.84574 D34 1.20533 0.00071 0.00000 0.01323 0.01648 1.22181 D35 1.03143 0.00134 0.00000 0.03524 0.03491 1.06633 D36 -1.08489 0.00067 0.00000 0.02023 0.01967 -1.06522 D37 3.13665 0.00028 0.00000 0.01729 0.01475 -3.13179 D38 -0.89109 -0.00009 0.00000 -0.01430 -0.01549 -0.90658 D39 -3.00741 -0.00075 0.00000 -0.02931 -0.03073 -3.03813 D40 1.21414 -0.00115 0.00000 -0.03225 -0.03565 1.17849 D41 -3.12698 0.00062 0.00000 -0.00927 -0.00845 -3.13543 D42 1.03988 -0.00005 0.00000 -0.02428 -0.02368 1.01620 D43 -1.02176 -0.00045 0.00000 -0.02722 -0.02860 -1.05036 D44 -1.16030 0.00140 0.00000 0.02135 0.02186 -1.13844 D45 -2.96994 0.00089 0.00000 0.02683 0.02776 -2.94219 D46 0.55090 0.00097 0.00000 0.05346 0.05277 0.60367 D47 1.82207 0.00064 0.00000 -0.00250 -0.00249 1.81957 D48 0.01243 0.00013 0.00000 0.00298 0.00340 0.01583 D49 -2.74991 0.00020 0.00000 0.02961 0.02841 -2.72150 D50 -0.04820 0.00004 0.00000 0.04208 0.04117 -0.00704 D51 2.92128 -0.00024 0.00000 0.02746 0.02699 2.94827 D52 -3.02987 0.00085 0.00000 0.06485 0.06431 -2.96556 D53 -0.06039 0.00057 0.00000 0.05023 0.05014 -0.01025 D54 1.40216 -0.00411 0.00000 -0.20541 -0.20474 1.19742 D55 -0.75455 -0.00205 0.00000 -0.21421 -0.21373 -0.96828 D56 -2.76815 -0.00250 0.00000 -0.21026 -0.21104 -2.97919 D57 -0.35555 -0.00140 0.00000 -0.17548 -0.17318 -0.52873 D58 -2.51226 0.00066 0.00000 -0.18428 -0.18216 -2.69443 D59 1.75733 0.00021 0.00000 -0.18032 -0.17948 1.57785 D60 -3.13463 -0.00115 0.00000 -0.14708 -0.14558 3.00297 D61 0.99184 0.00091 0.00000 -0.15588 -0.15457 0.83727 D62 -1.02175 0.00045 0.00000 -0.15193 -0.15188 -1.17363 D63 1.14599 -0.00068 0.00000 -0.01419 -0.01418 1.13180 D64 -1.82393 -0.00039 0.00000 0.00187 0.00155 -1.82237 D65 2.93421 -0.00040 0.00000 0.00718 0.00765 2.94186 D66 -0.03571 -0.00011 0.00000 0.02324 0.02339 -0.01232 D67 -0.62468 -0.00044 0.00000 -0.01390 -0.01387 -0.63855 D68 2.68859 -0.00015 0.00000 0.00217 0.00187 2.69046 D69 -1.02470 0.00274 0.00000 -0.09619 -0.09717 -1.12187 D70 1.14356 0.00199 0.00000 -0.11072 -0.11159 1.03197 D71 -3.10992 0.00205 0.00000 -0.12686 -0.12720 3.04606 D72 0.77145 0.00016 0.00000 -0.11341 -0.11319 0.65826 D73 2.93971 -0.00059 0.00000 -0.12794 -0.12761 2.81210 D74 -1.31377 -0.00052 0.00000 -0.14408 -0.14322 -1.45699 D75 -2.77698 0.00036 0.00000 -0.13001 -0.13032 -2.90730 D76 -0.60872 -0.00038 0.00000 -0.14453 -0.14474 -0.75346 D77 1.42099 -0.00032 0.00000 -0.16068 -0.16035 1.26063 D78 -0.27180 0.00072 0.00000 0.18664 0.18853 -0.08327 D79 1.88019 -0.00006 0.00000 0.19271 0.19362 2.07380 D80 -2.38446 -0.00019 0.00000 0.20846 0.21056 -2.17391 D81 -2.45793 0.00163 0.00000 0.22055 0.22151 -2.23642 D82 -0.30593 0.00085 0.00000 0.22662 0.22659 -0.07935 D83 1.71260 0.00071 0.00000 0.24237 0.24353 1.95613 D84 1.78099 0.00187 0.00000 0.22937 0.22963 2.01063 D85 -2.35020 0.00109 0.00000 0.23545 0.23471 -2.11549 D86 -0.33167 0.00095 0.00000 0.25120 0.25166 -0.08001 Item Value Threshold Converged? Maximum Force 0.014226 0.000450 NO RMS Force 0.001833 0.000300 NO Maximum Displacement 0.492743 0.001800 NO RMS Displacement 0.086203 0.001200 NO Predicted change in Energy=-7.051577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743076 -1.129182 0.016242 2 8 0 2.392233 0.002406 0.565710 3 6 0 1.803823 1.159556 -0.004522 4 6 0 0.687222 0.723227 -0.889132 5 6 0 0.648187 -0.639961 -0.857846 6 1 0 0.383560 1.363834 -1.724010 7 1 0 0.250189 -1.295455 -1.638560 8 8 0 2.188788 -2.224086 0.320241 9 8 0 2.301200 2.231712 0.298788 10 6 0 -0.725418 0.860084 1.380014 11 6 0 -1.083574 1.425364 0.156388 12 6 0 -0.961089 -1.290974 0.345007 13 6 0 -0.658017 -0.534175 1.476562 14 1 0 -0.740083 -2.371643 0.322502 15 1 0 -0.966259 2.509047 -0.012315 16 6 0 -2.047172 -0.806317 -0.550983 17 6 0 -2.082043 0.708056 -0.711494 18 1 0 -1.922169 0.994023 -1.785727 19 1 0 -3.105411 1.084578 -0.431843 20 1 0 -0.336552 1.490934 2.193804 21 1 0 -0.206621 -1.005257 2.363362 22 1 0 -1.951984 -1.292863 -1.558399 23 1 0 -3.023043 -1.159387 -0.114177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415560 0.000000 3 C 2.289639 1.417881 0.000000 4 C 2.316452 2.354402 1.489871 0.000000 5 C 1.483964 2.341120 2.302589 1.364106 0.000000 6 H 3.330449 3.336326 2.239534 1.095266 2.198968 7 H 2.234889 3.336406 3.333308 2.197207 1.094344 8 O 1.220610 2.249203 3.420922 3.521923 2.504155 9 O 3.418617 2.247073 1.220204 2.508307 3.509524 10 C 3.451162 3.334434 2.898911 2.676436 3.024061 11 C 3.812518 3.778040 2.904067 2.172977 2.879798 12 C 2.728877 3.600876 3.711065 2.880457 2.111976 13 C 2.872598 3.228250 3.335115 2.997873 2.677092 14 H 2.793490 3.937850 4.364375 3.617109 2.513809 15 H 4.536300 4.230464 3.081321 2.586882 3.638352 16 C 3.846033 4.648586 4.358146 3.151311 2.717867 17 C 4.305413 4.706202 3.975376 2.774999 3.048397 18 H 4.603163 5.012646 4.133171 2.772388 3.183959 19 H 5.348770 5.691247 4.928366 3.837154 4.152711 20 H 3.991446 3.508942 3.086041 3.337961 3.850064 21 H 3.053793 3.316773 3.786183 3.790163 3.352659 22 H 4.019919 5.006174 4.747102 3.387912 2.770910 23 H 4.767999 5.580074 5.356133 4.232123 3.781637 6 7 8 9 10 6 H 0.000000 7 H 2.664002 0.000000 8 O 4.506770 2.908165 0.000000 9 O 2.919293 4.516733 4.457267 0.000000 10 C 3.334450 3.835355 4.373536 3.494400 0.000000 11 C 2.385825 3.521877 4.904455 3.482408 1.394660 12 C 3.624488 2.324167 3.285275 4.801456 2.398715 13 C 3.864063 3.332923 3.506733 4.218323 1.399222 14 H 4.405062 2.446341 2.932587 5.517322 3.400383 15 H 2.462401 4.312615 5.698022 3.293932 2.171557 16 C 3.463236 2.588425 4.551094 5.372157 2.872747 17 C 2.744892 3.211357 5.282228 4.749213 2.497589 18 H 2.336012 3.159510 5.629502 4.869694 3.387044 19 H 3.731031 4.287280 6.288197 5.575050 2.999598 20 H 3.985471 4.774436 4.867130 3.331302 1.100655 21 H 4.761041 4.038350 3.376074 4.585805 2.171548 22 H 3.541218 2.203632 4.641385 5.827636 3.843685 23 H 4.534661 3.613351 5.337180 6.325952 3.404402 11 12 13 14 15 11 C 0.000000 12 C 2.725633 0.000000 13 C 2.400781 1.394638 0.000000 14 H 3.816129 1.103265 2.171377 0.000000 15 H 1.102992 3.816787 3.401906 4.897385 0.000000 16 C 2.531659 1.489049 2.472803 2.218491 3.528480 17 C 1.504889 2.523659 2.891120 3.514904 2.231007 18 H 2.158960 3.268779 3.817853 4.143629 2.520723 19 H 2.133067 3.293153 3.500301 4.255499 2.604051 20 H 2.171037 3.398104 2.172289 4.310929 2.509989 21 H 3.398191 2.173618 1.100950 2.513305 4.309434 22 H 3.329173 2.145887 3.385402 2.484000 4.220965 23 H 3.242791 2.116559 2.917994 2.621480 4.206916 16 17 18 19 20 16 C 0.000000 17 C 1.523255 0.000000 18 H 2.186651 1.123082 0.000000 19 H 2.170149 1.125724 1.800351 0.000000 20 H 3.967044 3.478562 4.312513 3.837411 0.000000 21 H 3.452624 3.988407 4.914790 4.536911 2.505315 22 H 1.122798 2.176658 2.298351 2.872585 4.943498 23 H 1.125959 2.174768 2.939929 2.267835 4.423597 21 22 23 21 H 0.000000 22 H 4.302234 0.000000 23 H 3.754223 1.802987 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 -1.437572 1.161285 -0.231036 2 8 0 -2.135828 0.034104 0.264660 3 6 0 -1.495456 -1.127617 -0.236055 4 6 0 -0.299766 -0.698241 -1.014307 5 6 0 -0.264251 0.665224 -0.992213 6 1 0 0.082233 -1.346231 -1.810418 7 1 0 0.206149 1.313890 -1.737563 8 8 0 -1.910512 2.258452 0.018847 9 8 0 -2.019186 -2.197480 0.028518 10 6 0 0.890280 -0.812358 1.380287 11 6 0 1.363543 -1.388577 0.201699 12 6 0 1.222923 1.329254 0.352339 13 6 0 0.813616 0.582660 1.456911 14 1 0 1.004780 2.409411 0.298759 15 1 0 1.263124 -2.473916 0.032743 16 6 0 2.389563 0.837544 -0.431521 17 6 0 2.439972 -0.678215 -0.573788 18 1 0 2.383253 -0.974344 -1.655641 19 1 0 3.432138 -1.050936 -0.194395 20 1 0 0.425812 -1.436063 2.159199 21 1 0 0.279654 1.061445 2.292219 22 1 0 2.390666 1.314591 -1.447937 23 1 0 3.319282 1.195789 0.092947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631618 0.8588800 0.6480417 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 468.9348660028 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004872 0.003351 -0.004602 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474547322530E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 0.008023114 0.005782518 0.005681713 2 8 0.000909960 0.000972511 -0.002659489 3 6 0.003574537 -0.004046335 0.005622694 4 6 -0.000006821 0.051816106 -0.006377469 5 6 -0.006382662 -0.054256286 -0.007466022 6 1 -0.001246455 0.000767106 0.000272050 7 1 0.001467886 -0.000810999 -0.003785451 8 8 -0.001028109 0.002861830 0.000790260 9 8 -0.000811905 -0.002766075 0.000301457 10 6 0.000383429 -0.000129220 -0.001518871 11 6 -0.007649884 -0.007428630 0.000214247 12 6 -0.004897541 0.001457430 0.006576420 13 6 0.001754010 0.001951992 0.002376478 14 1 -0.000754900 0.000368773 0.000326490 15 1 -0.000281937 -0.001914098 -0.000567273 16 6 -0.000528559 -0.000157543 -0.004855080 17 6 0.007802834 0.005700157 0.004252524 18 1 0.000523667 -0.001036260 0.000765655 19 1 0.000667257 0.000025755 0.000348356 20 1 -0.000126376 -0.000234672 0.000279625 21 1 -0.000274923 0.000195060 0.000058809 22 1 -0.000886760 0.000295350 -0.000385803 23 1 -0.000229865 0.000585530 -0.000251321 ------------------------------------------------------------------- Cartesian Forces: Max 0.054256286 RMS 0.009589937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038830192 RMS 0.003917494 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 --- -0.07894 -0.00690 0.00194 0.00707 0.00760 Eigenvalues --- 0.01057 0.01185 0.01452 0.01664 0.01762 Eigenvalues --- 0.01992 0.02201 0.02513 0.02948 0.02982 Eigenvalues --- 0.03123 0.03358 0.03611 0.03692 0.03810 Eigenvalues --- 0.03823 0.04028 0.04169 0.04391 0.04587 Eigenvalues --- 0.04834 0.05761 0.06701 0.06879 0.07253 Eigenvalues --- 0.08766 0.09479 0.10171 0.10273 0.10812 Eigenvalues --- 0.13307 0.14680 0.16469 0.16669 0.21188 Eigenvalues --- 0.24562 0.27070 0.28206 0.29335 0.29696 Eigenvalues --- 0.32430 0.32542 0.32839 0.33811 0.34245 Eigenvalues --- 0.35774 0.36569 0.37084 0.37753 0.38732 Eigenvalues --- 0.40132 0.40770 0.41017 0.45878 0.56359 Eigenvalues --- 0.66246 1.18659 1.19467 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D22 R7 1 -0.62510 -0.54693 -0.12725 -0.11889 0.11389 D12 D68 D24 R17 D49 1 0.11128 -0.10523 0.10432 0.10378 0.10101 RFO step: Lambda0=1.093875762D-04 Lambda=-1.52068430D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.06501511 RMS(Int)= 0.00274847 Iteration 2 RMS(Cart)= 0.00342412 RMS(Int)= 0.00074207 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00074207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67502 0.00037 0.00000 -0.01752 -0.01768 2.65734 R2 2.80429 0.00578 0.00000 0.00522 0.00553 2.80981 R3 2.30662 -0.00275 0.00000 0.00090 0.00090 2.30752 R4 2.67941 -0.00087 0.00000 -0.02226 -0.02268 2.65673 R5 2.81545 0.00295 0.00000 -0.00634 -0.00645 2.80900 R6 2.30585 -0.00269 0.00000 0.00127 0.00127 2.30713 R7 2.57779 0.03883 0.00000 0.18904 0.19057 2.76835 R8 2.06975 0.00059 0.00000 -0.01077 -0.01077 2.05898 R9 4.10633 -0.00119 0.00000 -0.00282 -0.00315 4.10318 R10 2.06801 0.00265 0.00000 -0.00741 -0.00741 2.06060 R11 3.99106 0.00422 0.00000 0.10298 0.10401 4.09507 R12 2.63553 -0.00085 0.00000 -0.01705 -0.01725 2.61827 R13 2.64415 -0.00109 0.00000 -0.00896 -0.00913 2.63502 R14 2.07994 0.00003 0.00000 0.00120 0.00120 2.08114 R15 2.08435 -0.00182 0.00000 -0.00268 -0.00268 2.08167 R16 2.84383 -0.00756 0.00000 -0.04109 -0.04122 2.80261 R17 2.63548 0.00240 0.00000 -0.00899 -0.00894 2.62654 R18 2.08487 -0.00052 0.00000 -0.00148 -0.00148 2.08339 R19 2.81389 0.00363 0.00000 0.00745 0.00674 2.82064 R20 2.08049 -0.00015 0.00000 0.00101 0.00101 2.08151 R21 2.87854 0.00319 0.00000 0.00256 0.00154 2.88007 R22 2.12178 0.00014 0.00000 0.00129 0.00129 2.12307 R23 2.12775 -0.00008 0.00000 -0.00111 -0.00111 2.12664 R24 2.12232 -0.00092 0.00000 -0.00288 -0.00288 2.11944 R25 2.12731 -0.00051 0.00000 0.00445 0.00445 2.13176 A1 1.87911 0.00256 0.00000 0.04051 0.04096 1.92007 A2 2.04085 -0.00242 0.00000 -0.02078 -0.02100 2.01986 A3 2.36290 -0.00013 0.00000 -0.01974 -0.01997 2.34293 A4 1.88176 0.00660 0.00000 0.00908 0.00871 1.89047 A5 1.88683 0.00279 0.00000 0.03008 0.02986 1.91669 A6 2.03528 -0.00247 0.00000 -0.01516 -0.01505 2.02023 A7 2.36088 -0.00032 0.00000 -0.01490 -0.01478 2.34610 A8 1.87601 -0.00463 0.00000 -0.02434 -0.02480 1.85121 A9 2.08184 0.00233 0.00000 0.04886 0.04908 2.13092 A10 1.80332 0.00392 0.00000 -0.04171 -0.04126 1.76206 A11 2.20687 0.00233 0.00000 -0.01323 -0.01307 2.19380 A12 1.86351 -0.00291 0.00000 0.00814 0.00728 1.87079 A13 1.52261 -0.00012 0.00000 0.01260 0.01296 1.53557 A14 1.89848 -0.00720 0.00000 -0.05271 -0.05308 1.84539 A15 2.08412 0.00418 0.00000 0.08070 0.07980 2.16392 A16 1.69623 0.00642 0.00000 0.00922 0.00481 1.70104 A17 2.20511 0.00244 0.00000 -0.02408 -0.02306 2.18205 A18 1.92081 -0.00601 0.00000 -0.06620 -0.06587 1.85494 A19 1.51533 0.00221 0.00000 0.06045 0.05929 1.57462 A20 2.06779 0.00181 0.00000 -0.00177 -0.00272 2.06507 A21 2.10263 -0.00058 0.00000 0.00780 0.00833 2.11096 A22 2.09797 -0.00097 0.00000 -0.00618 -0.00570 2.09227 A23 1.65279 0.00406 0.00000 0.01691 0.01708 1.66987 A24 1.72865 -0.00337 0.00000 -0.05442 -0.05363 1.67502 A25 1.68020 -0.00054 0.00000 0.04435 0.04323 1.72343 A26 2.10030 -0.00022 0.00000 -0.00282 -0.00277 2.09752 A27 2.07507 -0.00056 0.00000 -0.01219 -0.01271 2.06236 A28 2.03831 0.00069 0.00000 0.01239 0.01296 2.05127 A29 1.70040 0.00400 0.00000 0.00989 0.00970 1.71010 A30 1.70891 -0.00208 0.00000 -0.01975 -0.01957 1.68935 A31 1.68378 -0.00202 0.00000 -0.00811 -0.00808 1.67570 A32 2.09966 -0.00048 0.00000 -0.01037 -0.01030 2.08936 A33 2.06019 -0.00189 0.00000 0.01298 0.01256 2.07275 A34 2.04053 0.00238 0.00000 0.00511 0.00525 2.04578 A35 2.06493 0.00078 0.00000 0.00588 0.00521 2.07015 A36 2.09636 -0.00032 0.00000 -0.00613 -0.00565 2.09071 A37 2.10650 -0.00021 0.00000 -0.00051 -0.00027 2.10623 A38 1.98634 -0.00181 0.00000 -0.01095 -0.01385 1.97249 A39 1.91453 0.00108 0.00000 0.00286 0.00382 1.91836 A40 1.87199 0.00098 0.00000 0.01042 0.01123 1.88322 A41 1.91580 0.00219 0.00000 0.00180 0.00208 1.91788 A42 1.91005 -0.00203 0.00000 0.00220 0.00370 1.91374 A43 1.86050 -0.00040 0.00000 -0.00595 -0.00641 1.85410 A44 1.98004 0.00336 0.00000 0.01627 0.01362 1.99366 A45 1.91326 -0.00082 0.00000 0.01787 0.01852 1.93178 A46 1.87598 -0.00138 0.00000 -0.02083 -0.01998 1.85599 A47 1.92909 0.00031 0.00000 -0.00067 -0.00091 1.92817 A48 1.90409 -0.00257 0.00000 -0.01651 -0.01512 1.88897 A49 1.85653 0.00089 0.00000 0.00211 0.00183 1.85836 D1 -0.06926 0.00134 0.00000 0.03354 0.03439 -0.03487 D2 3.04936 0.00198 0.00000 0.03310 0.03381 3.08316 D3 0.05589 -0.00104 0.00000 -0.04314 -0.04249 0.01340 D4 2.77038 -0.00185 0.00000 -0.04483 -0.04544 2.72494 D5 -1.93507 0.00488 0.00000 0.04070 0.04070 -1.89437 D6 -3.05653 -0.00182 0.00000 -0.04286 -0.04203 -3.09857 D7 -0.34204 -0.00262 0.00000 -0.04455 -0.04499 -0.38703 D8 1.23569 0.00410 0.00000 0.04098 0.04115 1.27685 D9 0.05787 -0.00162 0.00000 -0.01591 -0.01520 0.04267 D10 -3.06613 -0.00153 0.00000 -0.01667 -0.01618 -3.08231 D11 -0.02308 0.00133 0.00000 -0.01046 -0.01075 -0.03383 D12 -2.69280 0.00078 0.00000 -0.02481 -0.02551 -2.71831 D13 1.94347 -0.00200 0.00000 -0.02917 -0.02857 1.91491 D14 3.09617 0.00119 0.00000 -0.00932 -0.00935 3.08682 D15 0.42645 0.00065 0.00000 -0.02367 -0.02411 0.40234 D16 -1.22046 -0.00214 0.00000 -0.02803 -0.02717 -1.24763 D17 -0.01970 -0.00015 0.00000 0.03262 0.03170 0.01200 D18 -2.69678 0.00045 0.00000 0.00281 0.00300 -2.69378 D19 1.81904 0.00116 0.00000 -0.01156 -0.01152 1.80752 D20 2.60651 0.00021 0.00000 0.06960 0.06862 2.67513 D21 -0.07056 0.00081 0.00000 0.03980 0.03992 -0.03065 D22 -1.83793 0.00152 0.00000 0.02542 0.02539 -1.81253 D23 -1.94517 -0.00127 0.00000 0.08703 0.08570 -1.85947 D24 1.66094 -0.00067 0.00000 0.05722 0.05701 1.71794 D25 -0.10643 0.00004 0.00000 0.04285 0.04248 -0.06395 D26 -0.88581 0.00317 0.00000 0.01644 0.01623 -0.86958 D27 1.23919 0.00325 0.00000 0.00693 0.00693 1.24612 D28 -2.97645 0.00312 0.00000 0.01892 0.01800 -2.95844 D29 1.08985 -0.00143 0.00000 -0.02543 -0.02576 1.06409 D30 -3.06833 -0.00135 0.00000 -0.03493 -0.03506 -3.10339 D31 -1.00079 -0.00148 0.00000 -0.02294 -0.02398 -1.02477 D32 -2.97073 0.00050 0.00000 -0.03374 -0.03376 -3.00450 D33 -0.84574 0.00058 0.00000 -0.04324 -0.04306 -0.88880 D34 1.22181 0.00045 0.00000 -0.03125 -0.03199 1.18982 D35 1.06633 -0.00482 0.00000 -0.10902 -0.10889 0.95744 D36 -1.06522 -0.00480 0.00000 -0.09592 -0.09583 -1.16105 D37 -3.13179 -0.00638 0.00000 -0.09538 -0.09575 3.05565 D38 -0.90658 0.00199 0.00000 -0.03563 -0.03584 -0.94242 D39 -3.03813 0.00201 0.00000 -0.02253 -0.02277 -3.06091 D40 1.17849 0.00043 0.00000 -0.02199 -0.02270 1.15579 D41 -3.13543 -0.00031 0.00000 -0.02076 -0.02002 3.12774 D42 1.01620 -0.00028 0.00000 -0.00766 -0.00696 1.00925 D43 -1.05036 -0.00187 0.00000 -0.00712 -0.00688 -1.05724 D44 -1.13844 -0.00287 0.00000 -0.04268 -0.04213 -1.18057 D45 -2.94219 -0.00135 0.00000 0.01165 0.01111 -2.93108 D46 0.60367 -0.00126 0.00000 0.01612 0.01506 0.61874 D47 1.81957 -0.00139 0.00000 -0.04429 -0.04333 1.77624 D48 0.01583 0.00012 0.00000 0.01004 0.00991 0.02574 D49 -2.72150 0.00022 0.00000 0.01451 0.01387 -2.70763 D50 -0.00704 0.00003 0.00000 0.02676 0.02715 0.02011 D51 2.94827 0.00145 0.00000 0.02221 0.02295 2.97122 D52 -2.96556 -0.00149 0.00000 0.02685 0.02681 -2.93875 D53 -0.01025 -0.00006 0.00000 0.02230 0.02262 0.01236 D54 1.19742 0.00582 0.00000 -0.05970 -0.06126 1.13616 D55 -0.96828 0.00360 0.00000 -0.08427 -0.08499 -1.05327 D56 -2.97919 0.00373 0.00000 -0.08468 -0.08561 -3.06480 D57 -0.52873 0.00153 0.00000 -0.10243 -0.10306 -0.63179 D58 -2.69443 -0.00068 0.00000 -0.12700 -0.12679 -2.82122 D59 1.57785 -0.00055 0.00000 -0.12742 -0.12741 1.45044 D60 3.00297 0.00182 0.00000 -0.09489 -0.09581 2.90717 D61 0.83727 -0.00039 0.00000 -0.11946 -0.11954 0.71773 D62 -1.17363 -0.00026 0.00000 -0.11987 -0.12016 -1.29379 D63 1.13180 0.00158 0.00000 0.01355 0.01423 1.14604 D64 -1.82237 0.00015 0.00000 0.01875 0.01905 -1.80332 D65 2.94186 0.00149 0.00000 -0.00657 -0.00575 2.93610 D66 -0.01232 0.00007 0.00000 -0.00138 -0.00093 -0.01325 D67 -0.63855 0.00209 0.00000 0.01418 0.01491 -0.62364 D68 2.69046 0.00066 0.00000 0.01938 0.01973 2.71019 D69 -1.12187 -0.00541 0.00000 -0.11485 -0.11367 -1.23554 D70 1.03197 -0.00302 0.00000 -0.11818 -0.11798 0.91399 D71 3.04606 -0.00240 0.00000 -0.11806 -0.11740 2.92866 D72 0.65826 -0.00237 0.00000 -0.10505 -0.10420 0.55406 D73 2.81210 0.00002 0.00000 -0.10839 -0.10851 2.70359 D74 -1.45699 0.00064 0.00000 -0.10827 -0.10794 -1.56493 D75 -2.90730 -0.00247 0.00000 -0.08900 -0.08803 -2.99533 D76 -0.75346 -0.00008 0.00000 -0.09233 -0.09234 -0.84580 D77 1.26063 0.00054 0.00000 -0.09221 -0.09176 1.16887 D78 -0.08327 -0.00004 0.00000 0.13740 0.13754 0.05427 D79 2.07380 0.00160 0.00000 0.17240 0.17180 2.24561 D80 -2.17391 0.00134 0.00000 0.16480 0.16464 -2.00926 D81 -2.23642 -0.00182 0.00000 0.14016 0.14090 -2.09552 D82 -0.07935 -0.00018 0.00000 0.17517 0.17516 0.09581 D83 1.95613 -0.00045 0.00000 0.16756 0.16800 2.12413 D84 2.01063 -0.00142 0.00000 0.14504 0.14530 2.15593 D85 -2.11549 0.00022 0.00000 0.18004 0.17956 -1.93592 D86 -0.08001 -0.00005 0.00000 0.17243 0.17241 0.09239 Item Value Threshold Converged? Maximum Force 0.038830 0.000450 NO RMS Force 0.003917 0.000300 NO Maximum Displacement 0.352598 0.001800 NO RMS Displacement 0.064664 0.001200 NO Predicted change in Energy=-1.203610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.763451 -1.110714 0.065343 2 8 0 2.373249 0.045233 0.584331 3 6 0 1.780930 1.167144 -0.021455 4 6 0 0.694775 0.730574 -0.937549 5 6 0 0.689414 -0.733635 -0.891264 6 1 0 0.365723 1.341281 -1.777737 7 1 0 0.327493 -1.383611 -1.688486 8 8 0 2.222469 -2.172870 0.455449 9 8 0 2.256494 2.248799 0.285800 10 6 0 -0.696878 0.851260 1.359874 11 6 0 -1.058541 1.413234 0.146170 12 6 0 -0.998981 -1.296169 0.345199 13 6 0 -0.678330 -0.538982 1.465774 14 1 0 -0.804774 -2.381414 0.345178 15 1 0 -0.895709 2.487151 -0.037265 16 6 0 -2.050102 -0.790804 -0.586279 17 6 0 -2.100828 0.730713 -0.658394 18 1 0 -2.065794 1.074305 -1.725452 19 1 0 -3.093956 1.070671 -0.245256 20 1 0 -0.266385 1.468505 2.163940 21 1 0 -0.243324 -1.013970 2.359322 22 1 0 -1.888342 -1.216880 -1.613167 23 1 0 -3.043214 -1.186296 -0.234463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406206 0.000000 3 C 2.279578 1.405881 0.000000 4 C 2.353339 2.367084 1.486457 0.000000 5 C 1.486890 2.370510 2.358163 1.464950 0.000000 6 H 3.370886 3.359951 2.262225 1.089566 2.279449 7 H 2.283060 3.375264 3.376066 2.273451 1.090421 8 O 1.221088 2.226955 3.402659 3.564307 2.497057 9 O 3.402649 2.226759 1.220878 2.498111 3.568771 10 C 3.402701 3.267542 2.854363 2.688758 3.082421 11 C 3.786883 3.720295 2.855040 2.171310 2.956460 12 C 2.782758 3.637098 3.732325 2.936314 2.167017 13 C 2.872348 3.229611 3.342257 3.045185 2.732076 14 H 2.879022 4.005701 4.405967 3.684902 2.544909 15 H 4.475075 4.127400 2.984471 2.534899 3.689904 16 C 3.882029 4.651379 4.339285 3.157900 2.757033 17 C 4.341348 4.693785 3.957804 2.809506 3.159746 18 H 4.758611 5.108737 4.208267 2.891312 3.399365 19 H 5.333790 5.624062 4.880974 3.866448 4.241077 20 H 3.895731 3.389474 3.009696 3.329806 3.885517 21 H 3.049402 3.334511 3.810901 3.846144 3.393360 22 H 4.020481 4.958134 4.656252 3.304774 2.720202 23 H 4.816599 5.614727 5.371817 4.259259 3.816910 6 7 8 9 10 6 H 0.000000 7 H 2.726622 0.000000 8 O 4.558935 2.968218 0.000000 9 O 2.942243 4.562154 4.425053 0.000000 10 C 3.348708 3.916182 4.299527 3.439355 0.000000 11 C 2.394812 3.620690 4.870402 3.421567 1.385530 12 C 3.650400 2.429620 3.340434 4.813361 2.394219 13 C 3.891761 3.416787 3.479222 4.216308 1.394393 14 H 4.442442 2.532474 3.036420 5.551014 3.389901 15 H 2.435872 4.382414 5.628641 3.177668 2.160479 16 C 3.435341 2.686864 4.609791 5.342890 2.883592 17 C 2.776617 3.380562 5.325630 4.709814 2.461506 18 H 2.446689 3.430823 5.804281 4.909862 3.382738 19 H 3.793561 4.451149 6.267050 5.504300 2.893193 20 H 3.994067 4.829953 4.730005 3.240554 1.101289 21 H 4.799313 4.104536 3.323841 4.603721 2.164184 22 H 3.413515 2.223376 4.700198 5.726838 3.812580 23 H 4.515661 3.676246 5.401548 6.336991 3.492683 11 12 13 14 15 11 C 0.000000 12 C 2.717356 0.000000 13 C 2.386852 1.389906 0.000000 14 H 3.808326 1.102484 2.160157 0.000000 15 H 1.101572 3.804005 3.385832 4.884409 0.000000 16 C 2.525363 1.492616 2.481149 2.224522 3.518384 17 C 1.483078 2.515853 2.854420 3.517420 2.218826 18 H 2.152301 3.323377 3.835580 4.221335 2.493032 19 H 2.100828 3.215508 3.369548 4.184000 2.623349 20 H 2.168401 3.389386 2.164979 4.291810 2.505792 21 H 3.384367 2.169641 1.101486 2.498380 4.292678 22 H 3.271290 2.152313 3.376916 2.522970 4.145918 23 H 3.292623 2.127668 2.983706 2.602865 4.259680 16 17 18 19 20 16 C 0.000000 17 C 1.524069 0.000000 18 H 2.185541 1.121560 0.000000 19 H 2.161253 1.128076 1.802251 0.000000 20 H 3.981185 3.446025 4.303561 3.735995 0.000000 21 H 3.462776 3.949791 4.936362 4.388127 2.490258 22 H 1.123479 2.179417 2.300788 2.925333 4.910049 23 H 1.125371 2.177781 2.879013 2.257564 4.528917 21 22 23 21 H 0.000000 22 H 4.304408 0.000000 23 H 3.820576 1.798747 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 -1.460588 1.144191 -0.231979 2 8 0 -2.121871 0.003916 0.257810 3 6 0 -1.469524 -1.135331 -0.245243 4 6 0 -0.293016 -0.725527 -1.056074 5 6 0 -0.292115 0.739422 -1.057614 6 1 0 0.122295 -1.362344 -1.836545 7 1 0 0.151741 1.364117 -1.833351 8 8 0 -1.957732 2.217083 0.072664 9 8 0 -1.975052 -2.207855 0.045751 10 6 0 0.849564 -0.766615 1.377492 11 6 0 1.336556 -1.366837 0.227595 12 6 0 1.257217 1.347424 0.330141 13 6 0 0.820404 0.626281 1.435124 14 1 0 1.064407 2.431468 0.274072 15 1 0 1.193578 -2.446688 0.063461 16 6 0 2.400223 0.815187 -0.468710 17 6 0 2.457795 -0.707706 -0.485070 18 1 0 2.534945 -1.086122 -1.538040 19 1 0 3.401929 -1.030833 0.041008 20 1 0 0.336805 -1.358589 2.151755 21 1 0 0.294080 1.128863 2.261965 22 1 0 2.347356 1.206938 -1.520348 23 1 0 3.350999 1.225109 -0.027747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2627308 0.8561704 0.6483472 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 468.4346539411 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005614 0.001464 -0.002900 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.470468737529E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 -0.001175507 -0.002237398 -0.007030685 2 8 -0.000436859 -0.000246903 -0.000784136 3 6 -0.002833192 0.000202360 -0.003821017 4 6 -0.004035323 -0.048467848 0.005259789 5 6 -0.004083226 0.052275948 0.008343192 6 1 0.000989513 -0.000921360 -0.000946276 7 1 0.002678258 -0.000142827 0.001111949 8 8 -0.000462752 -0.001738230 0.001318819 9 8 -0.000185940 0.001963338 0.000687944 10 6 0.005980585 -0.003100368 0.012177471 11 6 0.004834779 0.003882172 -0.007565013 12 6 -0.001506726 -0.002272623 -0.006924151 13 6 0.004721463 0.001403406 0.007388522 14 1 -0.000990643 0.000007458 -0.000991956 15 1 -0.001514042 0.000695602 -0.000422060 16 6 0.004358527 -0.001089981 -0.003038982 17 6 -0.006123396 -0.000866683 -0.004676568 18 1 0.001206646 -0.000917712 -0.000224975 19 1 -0.000577853 0.000467549 -0.001172408 20 1 -0.000473594 0.000387992 0.000374972 21 1 -0.000373279 -0.000370444 0.000147550 22 1 -0.000179719 0.000259702 0.000327576 23 1 0.000182278 0.000826853 0.000460445 ------------------------------------------------------------------- Cartesian Forces: Max 0.052275948 RMS 0.009196913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038729539 RMS 0.003942844 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 --- -0.07889 -0.01112 0.00203 0.00722 0.00759 Eigenvalues --- 0.01057 0.01193 0.01452 0.01708 0.01760 Eigenvalues --- 0.02011 0.02196 0.02502 0.02950 0.03003 Eigenvalues --- 0.03115 0.03393 0.03587 0.03697 0.03801 Eigenvalues --- 0.03913 0.04099 0.04285 0.04450 0.04647 Eigenvalues --- 0.04838 0.05746 0.06699 0.06884 0.07234 Eigenvalues --- 0.08808 0.09475 0.10162 0.10199 0.10846 Eigenvalues --- 0.13294 0.14651 0.16205 0.16934 0.23189 Eigenvalues --- 0.24371 0.27068 0.28318 0.29561 0.30814 Eigenvalues --- 0.32421 0.32511 0.33063 0.34013 0.34413 Eigenvalues --- 0.36157 0.36534 0.37106 0.37816 0.38986 Eigenvalues --- 0.40132 0.40785 0.41041 0.45824 0.57020 Eigenvalues --- 0.66221 1.18661 1.19465 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D22 1 -0.62728 -0.54538 -0.12213 0.11692 -0.11433 D12 D68 D24 R17 D57 1 0.11308 -0.10559 0.10470 0.10298 -0.10106 RFO step: Lambda0=8.631907293D-05 Lambda=-1.45500233D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.07624764 RMS(Int)= 0.00344801 Iteration 2 RMS(Cart)= 0.00445070 RMS(Int)= 0.00095349 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00095345 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65734 -0.00312 0.00000 0.01782 0.01796 2.67530 R2 2.80981 -0.00356 0.00000 0.00267 0.00259 2.81240 R3 2.30752 0.00176 0.00000 -0.00044 -0.00044 2.30708 R4 2.65673 -0.00269 0.00000 0.01282 0.01298 2.66971 R5 2.80900 -0.00281 0.00000 0.00313 0.00309 2.81208 R6 2.30713 0.00184 0.00000 0.00015 0.00015 2.30728 R7 2.76835 -0.03873 0.00000 -0.18490 -0.18557 2.58279 R8 2.05898 -0.00009 0.00000 0.00898 0.00898 2.06796 R9 4.10318 -0.00328 0.00000 -0.02858 -0.02782 4.07536 R10 2.06060 -0.00162 0.00000 0.00690 0.00690 2.06750 R11 4.09507 -0.00332 0.00000 0.09957 0.09847 4.19354 R12 2.61827 0.01289 0.00000 0.04015 0.04093 2.65921 R13 2.63502 -0.00038 0.00000 0.00352 0.00505 2.64007 R14 2.08114 0.00031 0.00000 -0.00220 -0.00220 2.07893 R15 2.08167 0.00052 0.00000 0.00026 0.00026 2.08193 R16 2.80261 0.00424 0.00000 0.01519 0.01513 2.81774 R17 2.62654 0.00792 0.00000 0.01153 0.01210 2.63864 R18 2.08339 -0.00018 0.00000 0.00001 0.00001 2.08340 R19 2.82064 -0.00165 0.00000 -0.01825 -0.01901 2.80162 R20 2.08151 0.00013 0.00000 -0.00043 -0.00043 2.08108 R21 2.88007 -0.00433 0.00000 -0.00159 -0.00250 2.87757 R22 2.12307 -0.00042 0.00000 0.00200 0.00200 2.12507 R23 2.12664 -0.00031 0.00000 0.00098 0.00098 2.12762 R24 2.11944 -0.00003 0.00000 -0.00205 -0.00205 2.11739 R25 2.13176 0.00022 0.00000 0.00058 0.00058 2.13234 A1 1.92007 -0.00161 0.00000 -0.02857 -0.02903 1.89104 A2 2.01986 0.00123 0.00000 0.01209 0.01221 2.03207 A3 2.34293 0.00039 0.00000 0.01702 0.01714 2.36007 A4 1.89047 -0.00679 0.00000 -0.01310 -0.01334 1.87713 A5 1.91669 -0.00097 0.00000 -0.02659 -0.02692 1.88977 A6 2.02023 0.00115 0.00000 0.01681 0.01698 2.03721 A7 2.34610 -0.00019 0.00000 0.00980 0.00996 2.35606 A8 1.85121 0.00385 0.00000 0.03412 0.03430 1.88551 A9 2.13092 -0.00203 0.00000 -0.03746 -0.03925 2.09167 A10 1.76206 -0.00375 0.00000 -0.04883 -0.04930 1.71276 A11 2.19380 -0.00193 0.00000 0.01706 0.01814 2.21194 A12 1.87079 0.00397 0.00000 0.04940 0.04887 1.91966 A13 1.53557 -0.00055 0.00000 -0.03332 -0.03463 1.50095 A14 1.84539 0.00548 0.00000 0.03523 0.03536 1.88075 A15 2.16392 -0.00370 0.00000 -0.05254 -0.05253 2.11139 A16 1.70104 -0.00321 0.00000 0.02881 0.02964 1.73068 A17 2.18205 -0.00215 0.00000 0.01841 0.01857 2.20062 A18 1.85494 0.00463 0.00000 -0.01607 -0.01866 1.83628 A19 1.57462 -0.00099 0.00000 -0.01802 -0.01663 1.55799 A20 2.06507 -0.00407 0.00000 -0.02229 -0.02335 2.04172 A21 2.11096 0.00187 0.00000 0.00416 0.00461 2.11557 A22 2.09227 0.00207 0.00000 0.01851 0.01910 2.11137 A23 1.66987 -0.00083 0.00000 0.04261 0.04226 1.71213 A24 1.67502 0.00316 0.00000 -0.00817 -0.00974 1.66528 A25 1.72343 -0.00359 0.00000 -0.04003 -0.03894 1.68449 A26 2.09752 -0.00073 0.00000 0.01310 0.01420 2.11172 A27 2.06236 0.00425 0.00000 0.02089 0.01962 2.08198 A28 2.05127 -0.00303 0.00000 -0.03195 -0.03203 2.01924 A29 1.71010 -0.00116 0.00000 0.01102 0.01299 1.72309 A30 1.68935 0.00315 0.00000 0.02135 0.02027 1.70962 A31 1.67570 -0.00356 0.00000 -0.08508 -0.08614 1.58956 A32 2.08936 -0.00149 0.00000 -0.00120 -0.00119 2.08817 A33 2.07275 0.00519 0.00000 0.05572 0.05457 2.12732 A34 2.04578 -0.00308 0.00000 -0.03368 -0.03382 2.01195 A35 2.07015 -0.00309 0.00000 -0.01162 -0.01298 2.05717 A36 2.09071 0.00170 0.00000 0.01457 0.01506 2.10577 A37 2.10623 0.00126 0.00000 -0.00402 -0.00326 2.10297 A38 1.97249 0.00134 0.00000 0.00603 0.00208 1.97457 A39 1.91836 -0.00025 0.00000 -0.00245 -0.00213 1.91622 A40 1.88322 -0.00032 0.00000 0.00583 0.00794 1.89117 A41 1.91788 -0.00143 0.00000 0.00121 0.00310 1.92098 A42 1.91374 0.00022 0.00000 -0.00930 -0.00886 1.90488 A43 1.85410 0.00042 0.00000 -0.00181 -0.00242 1.85167 A44 1.99366 -0.00282 0.00000 -0.02855 -0.03147 1.96219 A45 1.93178 0.00070 0.00000 0.01506 0.01688 1.94866 A46 1.85599 0.00143 0.00000 0.00575 0.00563 1.86163 A47 1.92817 -0.00052 0.00000 0.00399 0.00483 1.93300 A48 1.88897 0.00192 0.00000 0.00775 0.00868 1.89765 A49 1.85836 -0.00042 0.00000 -0.00244 -0.00296 1.85540 D1 -0.03487 -0.00130 0.00000 0.03714 0.03674 0.00187 D2 3.08316 -0.00104 0.00000 0.05654 0.05602 3.13918 D3 0.01340 0.00137 0.00000 -0.03470 -0.03510 -0.02170 D4 2.72494 0.00038 0.00000 -0.02349 -0.02385 2.70109 D5 -1.89437 -0.00376 0.00000 -0.03586 -0.03518 -1.92955 D6 -3.09857 0.00104 0.00000 -0.05877 -0.05928 3.12534 D7 -0.38703 0.00006 0.00000 -0.04756 -0.04803 -0.43507 D8 1.27685 -0.00408 0.00000 -0.05994 -0.05936 1.21748 D9 0.04267 0.00074 0.00000 -0.02512 -0.02562 0.01705 D10 -3.08231 0.00126 0.00000 -0.02623 -0.02668 -3.10899 D11 -0.03383 -0.00014 0.00000 0.00225 0.00263 -0.03120 D12 -2.71831 0.00040 0.00000 -0.03256 -0.03167 -2.74998 D13 1.91491 0.00397 0.00000 0.04820 0.04678 1.96169 D14 3.08682 -0.00079 0.00000 0.00362 0.00393 3.09075 D15 0.40234 -0.00024 0.00000 -0.03119 -0.03037 0.37197 D16 -1.24763 0.00332 0.00000 0.04957 0.04808 -1.19955 D17 0.01200 -0.00072 0.00000 0.01918 0.01953 0.03153 D18 -2.69378 0.00074 0.00000 0.03030 0.02984 -2.66394 D19 1.80752 -0.00062 0.00000 0.05801 0.05816 1.86568 D20 2.67513 -0.00124 0.00000 0.03735 0.03782 2.71295 D21 -0.03065 0.00022 0.00000 0.04847 0.04813 0.01748 D22 -1.81253 -0.00114 0.00000 0.07618 0.07645 -1.73608 D23 -1.85947 0.00031 0.00000 0.04012 0.03980 -1.81967 D24 1.71794 0.00177 0.00000 0.05124 0.05011 1.76805 D25 -0.06395 0.00041 0.00000 0.07895 0.07843 0.01449 D26 -0.86958 -0.00194 0.00000 -0.09913 -0.09936 -0.96894 D27 1.24612 -0.00227 0.00000 -0.07944 -0.07866 1.16746 D28 -2.95844 -0.00540 0.00000 -0.12256 -0.12067 -3.07911 D29 1.06409 0.00205 0.00000 -0.06545 -0.06734 0.99676 D30 -3.10339 0.00172 0.00000 -0.04576 -0.04664 3.13315 D31 -1.02477 -0.00141 0.00000 -0.08888 -0.08865 -1.11341 D32 -3.00450 0.00055 0.00000 -0.05002 -0.05184 -3.05634 D33 -0.88880 0.00022 0.00000 -0.03032 -0.03114 -0.91994 D34 1.18982 -0.00291 0.00000 -0.07344 -0.07315 1.11668 D35 0.95744 0.00203 0.00000 -0.02784 -0.02755 0.92989 D36 -1.16105 0.00309 0.00000 -0.03414 -0.03456 -1.19561 D37 3.05565 0.00635 0.00000 0.01278 0.01239 3.06803 D38 -0.94242 -0.00379 0.00000 -0.07185 -0.07107 -1.01348 D39 -3.06091 -0.00274 0.00000 -0.07815 -0.07808 -3.13899 D40 1.15579 0.00053 0.00000 -0.03123 -0.03113 1.12466 D41 3.12774 -0.00217 0.00000 -0.08125 -0.08106 3.04668 D42 1.00925 -0.00112 0.00000 -0.08756 -0.08807 0.92118 D43 -1.05724 0.00214 0.00000 -0.04064 -0.04112 -1.09836 D44 -1.18057 0.00325 0.00000 0.01811 0.01718 -1.16340 D45 -2.93108 0.00019 0.00000 -0.00096 -0.00104 -2.93212 D46 0.61874 -0.00042 0.00000 0.00095 0.00146 0.62020 D47 1.77624 0.00266 0.00000 0.02232 0.02133 1.79758 D48 0.02574 -0.00040 0.00000 0.00325 0.00312 0.02886 D49 -2.70763 -0.00100 0.00000 0.00515 0.00562 -2.70201 D50 0.02011 -0.00003 0.00000 0.02373 0.02362 0.04373 D51 2.97122 -0.00067 0.00000 0.01700 0.01639 2.98761 D52 -2.93875 0.00056 0.00000 0.02108 0.02104 -2.91771 D53 0.01236 -0.00008 0.00000 0.01434 0.01381 0.02617 D54 1.13616 -0.00272 0.00000 -0.06655 -0.06704 1.06912 D55 -1.05327 -0.00038 0.00000 -0.06192 -0.06252 -1.11579 D56 -3.06480 -0.00103 0.00000 -0.06980 -0.07087 -3.13567 D57 -0.63179 -0.00081 0.00000 -0.09860 -0.09848 -0.73027 D58 -2.82122 0.00153 0.00000 -0.09397 -0.09396 -2.91518 D59 1.45044 0.00089 0.00000 -0.10185 -0.10231 1.34812 D60 2.90717 -0.00188 0.00000 -0.10694 -0.10624 2.80093 D61 0.71773 0.00046 0.00000 -0.10231 -0.10171 0.61602 D62 -1.29379 -0.00018 0.00000 -0.11019 -0.11007 -1.40386 D63 1.14604 -0.00307 0.00000 -0.03651 -0.03796 1.10808 D64 -1.80332 -0.00246 0.00000 -0.03180 -0.03281 -1.83613 D65 2.93610 -0.00046 0.00000 -0.00479 -0.00618 2.92993 D66 -0.01325 0.00014 0.00000 -0.00007 -0.00103 -0.01428 D67 -0.62364 0.00046 0.00000 0.04230 0.04280 -0.58083 D68 2.71019 0.00106 0.00000 0.04701 0.04795 2.75814 D69 -1.23554 0.00266 0.00000 -0.10520 -0.10404 -1.33957 D70 0.91399 0.00157 0.00000 -0.10117 -0.10012 0.81388 D71 2.92866 0.00176 0.00000 -0.10138 -0.09973 2.82894 D72 0.55406 0.00042 0.00000 -0.12940 -0.13129 0.42277 D73 2.70359 -0.00067 0.00000 -0.12536 -0.12737 2.57622 D74 -1.56493 -0.00048 0.00000 -0.12558 -0.12698 -1.69191 D75 -2.99533 0.00163 0.00000 -0.07643 -0.07767 -3.07300 D76 -0.84580 0.00054 0.00000 -0.07240 -0.07375 -0.91955 D77 1.16887 0.00073 0.00000 -0.07261 -0.07336 1.09551 D78 0.05427 0.00060 0.00000 0.15292 0.15103 0.20531 D79 2.24561 -0.00109 0.00000 0.15419 0.15315 2.39875 D80 -2.00926 -0.00078 0.00000 0.15794 0.15736 -1.85190 D81 -2.09552 0.00103 0.00000 0.15092 0.15000 -1.94552 D82 0.09581 -0.00065 0.00000 0.15218 0.15212 0.24792 D83 2.12413 -0.00034 0.00000 0.15593 0.15633 2.28046 D84 2.15593 0.00123 0.00000 0.15782 0.15628 2.31221 D85 -1.93592 -0.00046 0.00000 0.15908 0.15840 -1.77753 D86 0.09239 -0.00015 0.00000 0.16283 0.16261 0.25501 Item Value Threshold Converged? Maximum Force 0.038730 0.000450 NO RMS Force 0.003943 0.000300 NO Maximum Displacement 0.376381 0.001800 NO RMS Displacement 0.076684 0.001200 NO Predicted change in Energy=-1.117918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786548 -1.092781 0.062853 2 8 0 2.409919 0.097359 0.509182 3 6 0 1.746766 1.182341 -0.106374 4 6 0 0.650101 0.639323 -0.953057 5 6 0 0.689751 -0.724523 -0.873277 6 1 0 0.255976 1.235301 -1.781914 7 1 0 0.344269 -1.425160 -1.639269 8 8 0 2.239464 -2.139624 0.498139 9 8 0 2.176930 2.298642 0.137698 10 6 0 -0.679181 0.834296 1.430431 11 6 0 -1.017737 1.396198 0.185508 12 6 0 -1.050873 -1.285077 0.383914 13 6 0 -0.726355 -0.558335 1.531176 14 1 0 -0.903216 -2.377552 0.370528 15 1 0 -0.818062 2.457840 -0.030859 16 6 0 -1.991290 -0.760860 -0.635294 17 6 0 -2.086509 0.758906 -0.636023 18 1 0 -2.094414 1.155717 -1.683852 19 1 0 -3.071590 1.060404 -0.175626 20 1 0 -0.231776 1.444847 2.228761 21 1 0 -0.337370 -1.070054 2.425382 22 1 0 -1.691963 -1.129150 -1.654779 23 1 0 -3.010548 -1.194534 -0.433635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415710 0.000000 3 C 2.281754 1.412751 0.000000 4 C 2.307329 2.351346 1.488091 0.000000 5 C 1.488260 2.354923 2.311179 1.366752 0.000000 6 H 3.341524 3.344174 2.243366 1.094316 2.203336 7 H 2.255630 3.346763 3.334041 2.196932 1.094072 8 O 1.220855 2.243495 3.412277 3.514910 2.506971 9 O 3.414638 2.244534 1.220959 2.504854 3.517570 10 C 3.415219 3.306708 2.892772 2.736060 3.100156 11 C 3.751543 3.679751 2.788083 2.156589 2.921301 12 C 2.861995 3.728794 3.762355 2.895534 2.219126 13 C 2.959102 3.363127 3.439164 3.082276 2.795419 14 H 2.996687 4.137786 4.463483 3.642280 2.610958 15 H 4.404507 4.035266 2.865475 2.512560 3.620857 16 C 3.856117 4.627851 4.246039 3.006398 2.691828 17 C 4.349454 4.686897 3.892792 2.757507 3.156656 18 H 4.813376 5.120404 4.152567 2.886709 3.455996 19 H 5.319265 5.607437 4.820396 3.825270 4.221418 20 H 3.899275 3.428006 3.071872 3.398609 3.895898 21 H 3.176962 3.547150 3.978278 3.912917 3.472106 22 H 3.879642 4.797133 4.423280 3.017478 2.539100 23 H 4.823793 5.651491 5.328102 4.127127 3.755850 6 7 8 9 10 6 H 0.000000 7 H 2.665745 0.000000 8 O 4.530230 2.944612 0.000000 9 O 2.916448 4.514750 4.453317 0.000000 10 C 3.369642 3.946600 4.269878 3.460179 0.000000 11 C 2.349252 3.625595 4.817586 3.320028 1.407191 12 C 3.570850 2.461567 3.401413 4.829325 2.392718 13 C 3.893413 3.456782 3.516209 4.305016 1.397067 14 H 4.362274 2.550010 3.154257 5.604311 3.389625 15 H 2.390472 4.360698 5.546618 3.003953 2.188732 16 C 3.217079 2.627565 4.591834 5.228013 2.921193 17 C 2.650897 3.418382 5.329338 4.598515 2.501297 18 H 2.353781 3.551069 5.865395 4.782123 3.435834 19 H 3.699114 4.470836 6.237101 5.401700 2.890357 20 H 4.045655 4.850817 4.685137 3.302026 1.100125 21 H 4.834052 4.136680 3.390917 4.785741 2.175617 22 H 3.066147 2.057694 4.594805 5.470929 3.794650 23 H 4.288605 3.572329 5.415166 6.280018 3.609178 11 12 13 14 15 11 C 0.000000 12 C 2.688810 0.000000 13 C 2.390799 1.396308 0.000000 14 H 3.780018 1.102489 2.165164 0.000000 15 H 1.101711 3.773018 3.397892 4.852770 0.000000 16 C 2.504879 1.482556 2.516876 2.193006 3.478768 17 C 1.491083 2.508123 2.877828 3.500100 2.204893 18 H 2.170616 3.364835 3.891782 4.257161 2.461094 19 H 2.112223 3.146056 3.321688 4.101179 2.655592 20 H 2.189745 3.395124 2.178066 4.302859 2.544753 21 H 3.400343 2.173227 1.101259 2.500432 4.325531 22 H 3.196658 2.142797 3.377652 2.506491 4.033276 23 H 3.326639 2.125303 3.079410 2.546970 4.278908 16 17 18 19 20 16 C 0.000000 17 C 1.522746 0.000000 18 H 2.187093 1.120477 0.000000 19 H 2.166874 1.128384 1.799640 0.000000 20 H 4.020428 3.481025 4.342990 3.740778 0.000000 21 H 3.492676 3.972000 4.992701 4.333596 2.524784 22 H 1.124538 2.181350 2.320222 2.980840 4.882570 23 H 1.125889 2.170423 2.815319 2.270471 4.666504 21 22 23 21 H 0.000000 22 H 4.299550 0.000000 23 H 3.916038 1.798370 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 -1.492303 1.126242 -0.237879 2 8 0 -2.149790 -0.034075 0.237105 3 6 0 -1.436979 -1.154832 -0.244217 4 6 0 -0.274087 -0.664775 -1.032850 5 6 0 -0.321198 0.701033 -1.051899 6 1 0 0.188020 -1.314271 -1.782609 7 1 0 0.086291 1.349044 -1.833581 8 8 0 -1.980587 2.197807 0.084322 9 8 0 -1.885160 -2.254273 0.040571 10 6 0 0.852521 -0.685200 1.460413 11 6 0 1.293827 -1.329943 0.290053 12 6 0 1.308454 1.358796 0.303130 13 6 0 0.890170 0.711342 1.467397 14 1 0 1.161651 2.446724 0.201426 15 1 0 1.113587 -2.405317 0.132410 16 6 0 2.330740 0.771224 -0.595571 17 6 0 2.426764 -0.744277 -0.482461 18 1 0 2.522058 -1.212799 -1.495809 19 1 0 3.370359 -1.006683 0.077914 20 1 0 0.340709 -1.241762 2.259513 21 1 0 0.427810 1.281354 2.288421 22 1 0 2.116969 1.065911 -1.659547 23 1 0 3.329392 1.224464 -0.340826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2482988 0.8587591 0.6555036 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 468.6453658538 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.011371 -0.005297 -0.003938 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480368338122E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 0.004091933 0.000139209 0.003719895 2 8 -0.001762952 -0.000615002 -0.001534282 3 6 0.005323287 -0.000292524 0.005090151 4 6 0.001483140 0.038453335 -0.010816007 5 6 0.003093615 -0.036122183 0.000180312 6 1 -0.000168500 0.000369297 -0.001464595 7 1 -0.000376016 -0.002419535 0.002669933 8 8 -0.000596896 0.003031888 -0.001144775 9 8 -0.000656231 -0.002757689 0.000028823 10 6 -0.004210760 0.011747260 -0.020256789 11 6 -0.002928577 0.000055603 0.018411713 12 6 -0.000555637 -0.003273306 0.013966116 13 6 0.000025488 -0.010578484 -0.011069282 14 1 0.001306929 -0.000144473 0.000388388 15 1 -0.000025944 0.000692088 0.002956455 16 6 -0.003499339 0.002727083 -0.003971629 17 6 0.000101285 -0.001647844 0.004058363 18 1 0.002159557 -0.000479328 0.000178269 19 1 0.000287660 0.000170497 -0.000844910 20 1 -0.000490624 -0.000108314 -0.000829055 21 1 -0.000549103 0.000510723 -0.000415611 22 1 -0.002110712 0.000275708 -0.000012581 23 1 0.000058396 0.000265990 0.000711100 ------------------------------------------------------------------- Cartesian Forces: Max 0.038453335 RMS 0.008048583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031989156 RMS 0.003780189 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 --- -0.07954 -0.00514 0.00219 0.00708 0.00753 Eigenvalues --- 0.01057 0.01258 0.01446 0.01692 0.01751 Eigenvalues --- 0.02028 0.02210 0.02475 0.02932 0.03003 Eigenvalues --- 0.03102 0.03381 0.03558 0.03693 0.03844 Eigenvalues --- 0.03914 0.04083 0.04250 0.04411 0.04594 Eigenvalues --- 0.05018 0.05729 0.06703 0.06885 0.07203 Eigenvalues --- 0.08800 0.09435 0.09948 0.10154 0.10731 Eigenvalues --- 0.13141 0.14458 0.15796 0.16958 0.23482 Eigenvalues --- 0.24149 0.26922 0.28486 0.29593 0.31501 Eigenvalues --- 0.32402 0.32483 0.33310 0.34091 0.34797 Eigenvalues --- 0.36330 0.36557 0.37061 0.37879 0.39744 Eigenvalues --- 0.40130 0.41004 0.41290 0.45716 0.57447 Eigenvalues --- 0.66316 1.18662 1.19474 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D22 1 -0.62043 -0.55086 -0.12821 0.12511 -0.12377 D12 D68 D72 R17 D24 1 0.11351 -0.11190 0.10439 0.10300 0.10226 RFO step: Lambda0=5.625520957D-04 Lambda=-8.39923617D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08811934 RMS(Int)= 0.00377678 Iteration 2 RMS(Cart)= 0.00485102 RMS(Int)= 0.00142777 Iteration 3 RMS(Cart)= 0.00001201 RMS(Int)= 0.00142774 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00142774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67530 0.00022 0.00000 -0.01509 -0.01516 2.66015 R2 2.81240 0.00186 0.00000 -0.00839 -0.00845 2.80395 R3 2.30708 -0.00323 0.00000 -0.00169 -0.00169 2.30539 R4 2.66971 0.00068 0.00000 -0.00096 -0.00093 2.66878 R5 2.81208 0.00366 0.00000 0.00991 0.00999 2.82207 R6 2.30728 -0.00275 0.00000 -0.00126 -0.00126 2.30602 R7 2.58279 0.03199 0.00000 0.12011 0.12012 2.70290 R8 2.06796 0.00137 0.00000 -0.00436 -0.00436 2.06360 R9 4.07536 0.00585 0.00000 0.00808 0.00851 4.08387 R10 2.06750 -0.00020 0.00000 -0.00182 -0.00182 2.06568 R11 4.19354 0.00257 0.00000 -0.13065 -0.13067 4.06287 R12 2.65921 -0.01989 0.00000 -0.06397 -0.06382 2.59539 R13 2.64007 0.00845 0.00000 0.01043 0.00882 2.64890 R14 2.07893 -0.00086 0.00000 0.00078 0.00078 2.07972 R15 2.08193 0.00008 0.00000 0.00213 0.00213 2.08406 R16 2.81774 0.00047 0.00000 -0.00371 -0.00373 2.81400 R17 2.63864 -0.01153 0.00000 -0.02066 -0.02223 2.61641 R18 2.08340 0.00031 0.00000 0.00011 0.00011 2.08351 R19 2.80162 0.00691 0.00000 0.02282 0.02408 2.82570 R20 2.08108 -0.00077 0.00000 -0.00032 -0.00032 2.08076 R21 2.87757 0.00416 0.00000 0.00617 0.00714 2.88472 R22 2.12507 -0.00064 0.00000 -0.00297 -0.00297 2.12210 R23 2.12762 -0.00003 0.00000 -0.00403 -0.00403 2.12360 R24 2.11739 -0.00035 0.00000 -0.00109 -0.00109 2.11630 R25 2.13234 -0.00055 0.00000 -0.00043 -0.00043 2.13191 A1 1.89104 0.00102 0.00000 -0.00304 -0.00323 1.88781 A2 2.03207 -0.00113 0.00000 0.00228 0.00237 2.03444 A3 2.36007 0.00011 0.00000 0.00071 0.00078 2.36085 A4 1.87713 0.00673 0.00000 0.01783 0.01764 1.89477 A5 1.88977 0.00061 0.00000 0.02474 0.02471 1.91449 A6 2.03721 -0.00105 0.00000 -0.01441 -0.01444 2.02277 A7 2.35606 0.00045 0.00000 -0.01010 -0.01014 2.34592 A8 1.88551 -0.00462 0.00000 -0.05284 -0.05153 1.83398 A9 2.09167 0.00262 0.00000 0.06565 0.06453 2.15620 A10 1.71276 0.00363 0.00000 -0.01466 -0.01764 1.69512 A11 2.21194 0.00195 0.00000 -0.02206 -0.02259 2.18936 A12 1.91966 -0.00401 0.00000 -0.05124 -0.05564 1.86402 A13 1.50095 0.00135 0.00000 0.09109 0.09299 1.59393 A14 1.88075 -0.00372 0.00000 0.01341 0.01230 1.89305 A15 2.11139 0.00090 0.00000 -0.05400 -0.05309 2.05830 A16 1.73068 0.00357 0.00000 0.06593 0.06768 1.79836 A17 2.20062 0.00281 0.00000 0.02045 0.02010 2.22072 A18 1.83628 -0.00187 0.00000 0.04178 0.03556 1.87185 A19 1.55799 -0.00112 0.00000 -0.05770 -0.05549 1.50250 A20 2.04172 0.00453 0.00000 0.01455 0.01515 2.05687 A21 2.11557 -0.00269 0.00000 0.00300 0.00264 2.11822 A22 2.11137 -0.00162 0.00000 -0.01231 -0.01314 2.09823 A23 1.71213 -0.00055 0.00000 0.01535 0.01655 1.72868 A24 1.66528 -0.00087 0.00000 0.02042 0.02205 1.68733 A25 1.68449 0.00199 0.00000 -0.00013 -0.00380 1.68069 A26 2.11172 0.00019 0.00000 -0.00155 -0.00347 2.10824 A27 2.08198 -0.00345 0.00000 -0.04025 -0.03978 2.04221 A28 2.01924 0.00310 0.00000 0.02797 0.02898 2.04822 A29 1.72309 -0.00163 0.00000 -0.03898 -0.03983 1.68326 A30 1.70962 -0.00185 0.00000 0.01766 0.01886 1.72847 A31 1.58956 0.00334 0.00000 0.02569 0.02374 1.61329 A32 2.08817 0.00149 0.00000 -0.01073 -0.01093 2.07724 A33 2.12732 -0.00471 0.00000 -0.02247 -0.02226 2.10506 A34 2.01195 0.00328 0.00000 0.03297 0.03309 2.04505 A35 2.05717 0.00292 0.00000 0.02143 0.02015 2.07732 A36 2.10577 -0.00137 0.00000 -0.01948 -0.01892 2.08685 A37 2.10297 -0.00126 0.00000 0.00121 0.00161 2.10457 A38 1.97457 -0.00201 0.00000 -0.01915 -0.02056 1.95401 A39 1.91622 0.00127 0.00000 0.01431 0.01524 1.93147 A40 1.89117 0.00069 0.00000 0.00297 0.00278 1.89394 A41 1.92098 0.00118 0.00000 -0.01268 -0.01360 1.90738 A42 1.90488 -0.00051 0.00000 0.02117 0.02307 1.92795 A43 1.85167 -0.00055 0.00000 -0.00540 -0.00557 1.84610 A44 1.96219 0.00375 0.00000 0.02454 0.02049 1.98269 A45 1.94866 -0.00160 0.00000 -0.01383 -0.01313 1.93553 A46 1.86163 -0.00121 0.00000 -0.00894 -0.00712 1.85450 A47 1.93300 -0.00024 0.00000 -0.00488 -0.00356 1.92944 A48 1.89765 -0.00190 0.00000 -0.00853 -0.00729 1.89036 A49 1.85540 0.00095 0.00000 0.01076 0.01006 1.86546 D1 0.00187 0.00066 0.00000 0.01820 0.01888 0.02075 D2 3.13918 0.00092 0.00000 0.01021 0.01136 -3.13265 D3 -0.02170 0.00001 0.00000 -0.01229 -0.01296 -0.03465 D4 2.70109 0.00062 0.00000 -0.04843 -0.04721 2.65388 D5 -1.92955 0.00169 0.00000 -0.08763 -0.08546 -2.01501 D6 3.12534 -0.00032 0.00000 -0.00213 -0.00340 3.12194 D7 -0.43507 0.00029 0.00000 -0.03827 -0.03765 -0.47272 D8 1.21748 0.00135 0.00000 -0.07746 -0.07590 1.14158 D9 0.01705 -0.00080 0.00000 -0.01639 -0.01702 0.00004 D10 -3.10899 -0.00109 0.00000 -0.02891 -0.02969 -3.13868 D11 -0.03120 0.00099 0.00000 0.01024 0.00996 -0.02124 D12 -2.74998 0.00075 0.00000 0.03882 0.04018 -2.70981 D13 1.96169 -0.00327 0.00000 -0.06801 -0.07015 1.89154 D14 3.09075 0.00134 0.00000 0.02611 0.02598 3.11673 D15 0.37197 0.00110 0.00000 0.05469 0.05620 0.42816 D16 -1.19955 -0.00292 0.00000 -0.05214 -0.05413 -1.25368 D17 0.03153 -0.00059 0.00000 0.00106 0.00165 0.03319 D18 -2.66394 -0.00053 0.00000 0.06252 0.06277 -2.60117 D19 1.86568 0.00126 0.00000 0.09627 0.09877 1.96445 D20 2.71295 -0.00031 0.00000 -0.00359 -0.00245 2.71050 D21 0.01748 -0.00024 0.00000 0.05787 0.05866 0.07614 D22 -1.73608 0.00154 0.00000 0.09162 0.09466 -1.64142 D23 -1.81967 -0.00082 0.00000 0.06563 0.06485 -1.75482 D24 1.76805 -0.00075 0.00000 0.12709 0.12596 1.89401 D25 0.01449 0.00103 0.00000 0.16085 0.16196 0.17645 D26 -0.96894 0.00212 0.00000 -0.07014 -0.06926 -1.03821 D27 1.16746 0.00201 0.00000 -0.06396 -0.06375 1.10370 D28 -3.07911 0.00534 0.00000 -0.03187 -0.03080 -3.10991 D29 0.99676 -0.00258 0.00000 -0.15101 -0.14729 0.84947 D30 3.13315 -0.00269 0.00000 -0.14482 -0.14178 2.99138 D31 -1.11341 0.00064 0.00000 -0.11274 -0.10882 -1.22224 D32 -3.05634 -0.00070 0.00000 -0.14780 -0.14690 3.07995 D33 -0.91994 -0.00081 0.00000 -0.14162 -0.14139 -1.06133 D34 1.11668 0.00252 0.00000 -0.10953 -0.10844 1.00824 D35 0.92989 -0.00075 0.00000 -0.06773 -0.06664 0.86325 D36 -1.19561 -0.00138 0.00000 -0.05113 -0.04973 -1.24534 D37 3.06803 -0.00509 0.00000 -0.09032 -0.08981 2.97822 D38 -1.01348 0.00250 0.00000 -0.11720 -0.11903 -1.13251 D39 -3.13899 0.00186 0.00000 -0.10060 -0.10212 3.04208 D40 1.12466 -0.00185 0.00000 -0.13979 -0.14220 0.98246 D41 3.04668 0.00027 0.00000 -0.12758 -0.12775 2.91893 D42 0.92118 -0.00037 0.00000 -0.11098 -0.11084 0.81033 D43 -1.09836 -0.00408 0.00000 -0.15017 -0.15093 -1.24928 D44 -1.16340 -0.00220 0.00000 -0.00592 -0.00233 -1.16573 D45 -2.93212 -0.00086 0.00000 -0.03979 -0.03848 -2.97059 D46 0.62020 -0.00111 0.00000 -0.00753 -0.00784 0.61236 D47 1.79758 -0.00097 0.00000 0.02512 0.02808 1.82566 D48 0.02886 0.00037 0.00000 -0.00874 -0.00806 0.02080 D49 -2.70201 0.00012 0.00000 0.02351 0.02257 -2.67944 D50 0.04373 -0.00013 0.00000 0.03854 0.03949 0.08322 D51 2.98761 0.00135 0.00000 0.05663 0.05654 3.04415 D52 -2.91771 -0.00124 0.00000 0.00590 0.00775 -2.90996 D53 0.02617 0.00024 0.00000 0.02399 0.02480 0.05097 D54 1.06912 0.00156 0.00000 -0.06763 -0.06851 1.00061 D55 -1.11579 0.00021 0.00000 -0.06933 -0.06923 -1.18502 D56 -3.13567 0.00062 0.00000 -0.06973 -0.07034 3.07718 D57 -0.73027 0.00186 0.00000 -0.07559 -0.07589 -0.80617 D58 -2.91518 0.00051 0.00000 -0.07729 -0.07661 -2.99180 D59 1.34812 0.00092 0.00000 -0.07769 -0.07772 1.27040 D60 2.80093 0.00219 0.00000 -0.03927 -0.03960 2.76133 D61 0.61602 0.00084 0.00000 -0.04097 -0.04032 0.57570 D62 -1.40386 0.00125 0.00000 -0.04138 -0.04143 -1.44529 D63 1.10808 0.00327 0.00000 0.00214 0.00052 1.10860 D64 -1.83613 0.00180 0.00000 -0.01346 -0.01432 -1.85045 D65 2.92993 0.00049 0.00000 -0.00453 -0.00471 2.92522 D66 -0.01428 -0.00097 0.00000 -0.02014 -0.01955 -0.03383 D67 -0.58083 0.00138 0.00000 0.00159 0.00186 -0.57897 D68 2.75814 -0.00008 0.00000 -0.01402 -0.01297 2.74517 D69 -1.33957 -0.00137 0.00000 -0.05349 -0.05004 -1.38961 D70 0.81388 -0.00032 0.00000 -0.07290 -0.07098 0.74290 D71 2.82894 0.00009 0.00000 -0.06997 -0.06776 2.76118 D72 0.42277 -0.00183 0.00000 -0.08649 -0.08527 0.33750 D73 2.57622 -0.00078 0.00000 -0.10590 -0.10621 2.47001 D74 -1.69191 -0.00037 0.00000 -0.10296 -0.10299 -1.79489 D75 -3.07300 -0.00124 0.00000 -0.08865 -0.08723 3.12296 D76 -0.91955 -0.00019 0.00000 -0.10807 -0.10817 -1.02772 D77 1.09551 0.00022 0.00000 -0.10513 -0.10495 0.99056 D78 0.20531 -0.00037 0.00000 0.11109 0.11221 0.31751 D79 2.39875 0.00020 0.00000 0.10769 0.10764 2.50639 D80 -1.85190 0.00010 0.00000 0.11290 0.11349 -1.73841 D81 -1.94552 -0.00146 0.00000 0.11568 0.11682 -1.82870 D82 0.24792 -0.00089 0.00000 0.11228 0.11226 0.36018 D83 2.28046 -0.00100 0.00000 0.11749 0.11810 2.39856 D84 2.31221 -0.00117 0.00000 0.11715 0.11814 2.43035 D85 -1.77753 -0.00060 0.00000 0.11375 0.11358 -1.66395 D86 0.25501 -0.00070 0.00000 0.11896 0.11942 0.37443 Item Value Threshold Converged? Maximum Force 0.031989 0.000450 NO RMS Force 0.003780 0.000300 NO Maximum Displacement 0.357693 0.001800 NO RMS Displacement 0.088016 0.001200 NO Predicted change in Energy=-6.549913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787991 -1.049039 0.163017 2 8 0 2.417852 0.170224 0.476488 3 6 0 1.749594 1.210101 -0.206562 4 6 0 0.624384 0.643632 -1.008554 5 6 0 0.683646 -0.768231 -0.787348 6 1 0 0.211425 1.128839 -1.895413 7 1 0 0.393421 -1.559576 -1.483360 8 8 0 2.246459 -2.050592 0.687422 9 8 0 2.191948 2.333712 -0.030663 10 6 0 -0.656612 0.795400 1.405146 11 6 0 -0.986253 1.400903 0.217297 12 6 0 -1.069560 -1.312317 0.331873 13 6 0 -0.750194 -0.601400 1.476236 14 1 0 -0.943180 -2.407595 0.329965 15 1 0 -0.779827 2.471729 0.053068 16 6 0 -1.984999 -0.728763 -0.696401 17 6 0 -2.092244 0.788716 -0.569755 18 1 0 -2.172823 1.262865 -1.581121 19 1 0 -3.045251 1.031767 -0.017084 20 1 0 -0.197631 1.362463 2.229139 21 1 0 -0.405642 -1.123626 2.382309 22 1 0 -1.636868 -0.990875 -1.731369 23 1 0 -2.996797 -1.204814 -0.584720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407690 0.000000 3 C 2.289493 1.412258 0.000000 4 C 2.364676 2.376129 1.493377 0.000000 5 C 1.483787 2.342103 2.321068 1.430315 0.000000 6 H 3.386125 3.378340 2.285779 1.092008 2.247148 7 H 2.217212 3.306287 3.337743 2.265593 1.093111 8 O 1.219960 2.237385 3.417339 3.572997 2.502355 9 O 3.412287 2.233589 1.220295 2.503976 3.531232 10 C 3.304682 3.271937 2.925646 2.736773 3.008032 11 C 3.701566 3.629006 2.775054 2.161093 2.915993 12 C 2.874617 3.792213 3.821012 2.914091 2.149980 13 C 2.892630 3.410486 3.516005 3.100605 2.684686 14 H 3.054970 4.238296 4.541654 3.682238 2.565632 15 H 4.359081 3.962494 2.838500 2.537871 3.653134 16 C 3.882863 4.644237 4.236309 2.964757 2.670485 17 C 4.355516 4.670987 3.881906 2.755660 3.190140 18 H 4.906624 5.148001 4.156628 2.921584 3.593722 19 H 5.265208 5.552600 4.801900 3.820979 4.211647 20 H 3.745250 3.366596 3.122105 3.416881 3.796801 21 H 3.121353 3.643942 4.097997 3.960063 3.370397 22 H 3.914299 4.760623 4.317112 2.882245 2.515061 23 H 4.845366 5.686415 5.338825 4.087706 3.711782 6 7 8 9 10 6 H 0.000000 7 H 2.725892 0.000000 8 O 4.573968 2.896056 0.000000 9 O 2.975145 4.527993 4.443056 0.000000 10 C 3.429047 3.871944 4.128271 3.541503 0.000000 11 C 2.443768 3.682414 4.752290 3.321533 1.373420 12 C 3.544146 2.344467 3.415764 4.905343 2.401023 13 C 3.909790 3.314388 3.420865 4.420614 1.401735 14 H 4.334949 2.407029 3.229400 5.695531 3.390768 15 H 2.565641 4.470855 5.478339 2.976156 2.157169 16 C 3.116503 2.639401 4.644075 5.221958 2.916193 17 C 2.679542 3.539447 5.335401 4.586058 2.441581 18 H 2.408606 3.815932 5.971209 4.754142 3.381599 19 H 3.760782 4.548570 6.164371 5.396620 2.790019 20 H 4.151366 4.761334 4.472070 3.429303 1.100540 21 H 4.873733 3.971392 3.281089 4.952080 2.168062 22 H 2.817141 2.122970 4.696145 5.348375 3.740241 23 H 4.178103 3.525194 5.461266 6.304857 3.665636 11 12 13 14 15 11 C 0.000000 12 C 2.716915 0.000000 13 C 2.376945 1.384545 0.000000 14 H 3.810407 1.102547 2.147911 0.000000 15 H 1.102838 3.805349 3.386799 4.889904 0.000000 16 C 2.523452 1.495296 2.502262 2.226497 3.501041 17 C 1.489107 2.504627 2.814179 3.513723 2.223259 18 H 2.159007 3.392388 3.853154 4.317007 2.464217 19 H 2.104915 3.085426 3.188186 4.045782 2.685249 20 H 2.161228 3.393276 2.174614 4.286728 2.510918 21 H 3.376038 2.163487 1.101092 2.479846 4.300228 22 H 3.152967 2.163823 3.350614 2.595649 3.988529 23 H 3.387518 2.136807 3.107873 2.549642 4.340357 16 17 18 19 20 16 C 0.000000 17 C 1.526526 0.000000 18 H 2.187370 1.119898 0.000000 19 H 2.164502 1.128159 1.805754 0.000000 20 H 4.015804 3.428199 4.292946 3.641952 0.000000 21 H 3.482633 3.900815 4.952479 4.167774 2.499474 22 H 1.122968 2.173398 2.321458 3.002232 4.826512 23 H 1.123759 2.189201 2.785890 2.307997 4.726948 21 22 23 21 H 0.000000 22 H 4.296031 0.000000 23 H 3.940043 1.791642 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 -1.463712 1.138780 -0.223221 2 8 0 -2.156312 -0.008051 0.208836 3 6 0 -1.467398 -1.150496 -0.254509 4 6 0 -0.261821 -0.731176 -1.029705 5 6 0 -0.293831 0.698764 -1.022839 6 1 0 0.207575 -1.350364 -1.797008 7 1 0 0.078505 1.372469 -1.798970 8 8 0 -1.931723 2.215730 0.107606 9 8 0 -1.958732 -2.226793 0.044315 10 6 0 0.808676 -0.548822 1.482408 11 6 0 1.216224 -1.329905 0.428797 12 6 0 1.376914 1.368207 0.153116 13 6 0 0.940889 0.841001 1.356819 14 1 0 1.286410 2.453384 -0.019537 15 1 0 0.989834 -2.408999 0.405235 16 6 0 2.355378 0.621000 -0.695529 17 6 0 2.402887 -0.862792 -0.340017 18 1 0 2.551924 -1.482983 -1.260518 19 1 0 3.298376 -1.039907 0.322909 20 1 0 0.264833 -0.978506 2.337273 21 1 0 0.539222 1.498301 2.143600 22 1 0 2.103043 0.733699 -1.783960 23 1 0 3.369182 1.088454 -0.566989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557122 0.8613705 0.6530216 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 468.9104984172 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 0.025749 0.001014 0.012784 Ang= 3.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.473459892982E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667715 0.008652711 -0.001702288 2 8 0.000258996 0.002909458 0.000986491 3 6 -0.002548467 -0.001141113 -0.002878832 4 6 0.008312883 -0.026991762 0.013524329 5 6 -0.005641528 0.011249994 -0.008037765 6 1 0.001361018 0.000920714 0.002252059 7 1 -0.000232879 0.001890067 -0.003491624 8 8 0.000371642 -0.000277997 0.000138815 9 8 0.000390112 0.000614020 0.000154664 10 6 0.006189299 -0.012050032 0.021051043 11 6 -0.004671421 0.011289986 -0.019323574 12 6 -0.003352360 -0.002828348 -0.007865441 13 6 0.005106376 0.006190875 0.010200525 14 1 -0.001329430 -0.000241996 -0.001710283 15 1 -0.000651538 -0.000159902 -0.000584222 16 6 0.001849938 0.002554854 0.001210051 17 6 -0.006345496 -0.002118715 -0.003900093 18 1 0.000914705 -0.001063258 -0.000819438 19 1 -0.000586272 0.000442243 -0.001583695 20 1 0.000482550 -0.000372745 0.000660571 21 1 0.000458252 -0.000431185 0.000110135 22 1 -0.000325010 -0.001057687 0.000029878 23 1 -0.000679086 0.002019816 0.001578694 ------------------------------------------------------------------- Cartesian Forces: Max 0.026991762 RMS 0.006396017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023023845 RMS 0.003068363 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 --- -0.07969 -0.00677 0.00223 0.00710 0.00814 Eigenvalues --- 0.01060 0.01278 0.01457 0.01697 0.01877 Eigenvalues --- 0.02070 0.02340 0.02779 0.02931 0.03016 Eigenvalues --- 0.03116 0.03413 0.03648 0.03699 0.03858 Eigenvalues --- 0.03972 0.04104 0.04250 0.04435 0.04607 Eigenvalues --- 0.05001 0.05782 0.06718 0.06885 0.07168 Eigenvalues --- 0.08793 0.09531 0.09941 0.10199 0.10751 Eigenvalues --- 0.13101 0.14457 0.15646 0.16965 0.23431 Eigenvalues --- 0.23904 0.26882 0.28592 0.29607 0.31517 Eigenvalues --- 0.32375 0.32469 0.33351 0.34071 0.35008 Eigenvalues --- 0.36403 0.36524 0.37096 0.37862 0.39867 Eigenvalues --- 0.40129 0.41055 0.42657 0.45728 0.57860 Eigenvalues --- 0.66157 1.18663 1.19479 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D12 1 -0.61943 -0.54953 -0.12420 0.12204 0.11798 D22 D68 D24 R12 D67 1 -0.11555 -0.11195 0.11062 0.10939 -0.10277 RFO step: Lambda0=2.083718512D-06 Lambda=-9.26301139D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.09487385 RMS(Int)= 0.00381638 Iteration 2 RMS(Cart)= 0.00560213 RMS(Int)= 0.00132896 Iteration 3 RMS(Cart)= 0.00001245 RMS(Int)= 0.00132893 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66015 -0.00073 0.00000 0.00907 0.00950 2.66965 R2 2.80395 0.00113 0.00000 0.01992 0.01958 2.82353 R3 2.30539 0.00043 0.00000 0.00048 0.00048 2.30587 R4 2.66878 -0.00492 0.00000 -0.01064 -0.01003 2.65875 R5 2.82207 -0.00294 0.00000 -0.01741 -0.01746 2.80461 R6 2.30602 0.00073 0.00000 0.00096 0.00096 2.30699 R7 2.70290 -0.01878 0.00000 -0.05121 -0.05148 2.65142 R8 2.06360 -0.00193 0.00000 0.00045 0.00045 2.06405 R9 4.08387 0.00059 0.00000 -0.06478 -0.06298 4.02089 R10 2.06568 0.00092 0.00000 0.00022 0.00022 2.06590 R11 4.06287 0.00287 0.00000 0.10625 0.10487 4.16774 R12 2.59539 0.02302 0.00000 0.08101 0.08179 2.67718 R13 2.64890 -0.00461 0.00000 0.00497 0.00566 2.65455 R14 2.07972 0.00050 0.00000 -0.00246 -0.00246 2.07725 R15 2.08406 -0.00019 0.00000 -0.00545 -0.00545 2.07862 R16 2.81400 0.00512 0.00000 0.00452 0.00412 2.81812 R17 2.61641 0.01129 0.00000 0.03193 0.03180 2.64821 R18 2.08351 0.00009 0.00000 -0.00181 -0.00181 2.08170 R19 2.82570 0.00004 0.00000 0.00561 0.00530 2.83100 R20 2.08076 0.00044 0.00000 -0.00041 -0.00041 2.08035 R21 2.88472 -0.00358 0.00000 -0.01902 -0.02042 2.86430 R22 2.12210 0.00012 0.00000 0.00246 0.00246 2.12456 R23 2.12360 -0.00009 0.00000 -0.00027 -0.00027 2.12332 R24 2.11630 0.00022 0.00000 -0.00013 -0.00013 2.11617 R25 2.13191 -0.00019 0.00000 -0.00204 -0.00204 2.12987 A1 1.88781 0.00236 0.00000 0.02450 0.02356 1.91137 A2 2.03444 -0.00138 0.00000 -0.01167 -0.01118 2.02325 A3 2.36085 -0.00099 0.00000 -0.01283 -0.01237 2.34848 A4 1.89477 -0.00509 0.00000 -0.01200 -0.01223 1.88253 A5 1.91449 0.00030 0.00000 -0.02351 -0.02422 1.89027 A6 2.02277 -0.00031 0.00000 0.01333 0.01363 2.03639 A7 2.34592 0.00002 0.00000 0.01022 0.01055 2.35647 A8 1.83398 0.00507 0.00000 0.06019 0.06095 1.89493 A9 2.15620 -0.00298 0.00000 -0.04428 -0.04610 2.11010 A10 1.69512 -0.00153 0.00000 -0.07871 -0.08064 1.61448 A11 2.18936 -0.00198 0.00000 -0.01302 -0.01219 2.17716 A12 1.86402 0.00340 0.00000 0.08457 0.08402 1.94804 A13 1.59393 -0.00215 0.00000 -0.01793 -0.01850 1.57543 A14 1.89305 -0.00262 0.00000 -0.05087 -0.05106 1.84199 A15 2.05830 0.00332 0.00000 0.04564 0.04266 2.10096 A16 1.79836 -0.00037 0.00000 0.05960 0.05938 1.85773 A17 2.22072 -0.00156 0.00000 -0.00604 -0.00328 2.21744 A18 1.87185 0.00147 0.00000 -0.07210 -0.07430 1.79755 A19 1.50250 0.00096 0.00000 0.04740 0.04621 1.54871 A20 2.05687 -0.00361 0.00000 -0.00093 -0.00179 2.05508 A21 2.11822 0.00244 0.00000 -0.00770 -0.00737 2.11085 A22 2.09823 0.00103 0.00000 0.00639 0.00667 2.10490 A23 1.72868 -0.00267 0.00000 -0.04725 -0.04866 1.68001 A24 1.68733 0.00112 0.00000 0.01763 0.01764 1.70497 A25 1.68069 0.00051 0.00000 0.04677 0.04690 1.72759 A26 2.10824 -0.00018 0.00000 -0.00718 -0.00679 2.10145 A27 2.04221 0.00204 0.00000 -0.01667 -0.01568 2.02653 A28 2.04822 -0.00141 0.00000 0.01740 0.01597 2.06418 A29 1.68326 -0.00027 0.00000 -0.07333 -0.07395 1.60931 A30 1.72847 0.00148 0.00000 0.01692 0.01930 1.74778 A31 1.61329 -0.00119 0.00000 0.06577 0.06328 1.67657 A32 2.07724 -0.00132 0.00000 0.02370 0.02425 2.10149 A33 2.10506 0.00278 0.00000 -0.02803 -0.02624 2.07882 A34 2.04505 -0.00141 0.00000 0.00117 -0.00092 2.04413 A35 2.07732 -0.00152 0.00000 0.00182 -0.00016 2.07716 A36 2.08685 0.00097 0.00000 0.00954 0.01030 2.09715 A37 2.10457 0.00054 0.00000 -0.00844 -0.00747 2.09711 A38 1.95401 0.00368 0.00000 0.05008 0.05016 2.00417 A39 1.93147 -0.00187 0.00000 -0.02934 -0.02892 1.90254 A40 1.89394 -0.00018 0.00000 0.00075 0.00047 1.89442 A41 1.90738 -0.00110 0.00000 -0.00925 -0.01001 1.89738 A42 1.92795 -0.00169 0.00000 -0.02202 -0.02131 1.90665 A43 1.84610 0.00098 0.00000 0.00688 0.00666 1.85276 A44 1.98269 -0.00309 0.00000 -0.02751 -0.02902 1.95367 A45 1.93553 0.00154 0.00000 0.01470 0.01488 1.95041 A46 1.85450 0.00120 0.00000 0.00120 0.00188 1.85638 A47 1.92944 -0.00022 0.00000 0.00428 0.00457 1.93401 A48 1.89036 0.00133 0.00000 0.00610 0.00671 1.89707 A49 1.86546 -0.00056 0.00000 0.00265 0.00234 1.86780 D1 0.02075 -0.00110 0.00000 0.00763 0.00885 0.02960 D2 -3.13265 -0.00104 0.00000 0.00713 0.00909 -3.12356 D3 -0.03465 0.00077 0.00000 -0.03557 -0.03560 -0.07025 D4 2.65388 -0.00144 0.00000 -0.06066 -0.06070 2.59318 D5 -2.01501 0.00032 0.00000 0.03819 0.04260 -1.97241 D6 3.12194 0.00069 0.00000 -0.03504 -0.03600 3.08594 D7 -0.47272 -0.00152 0.00000 -0.06014 -0.06110 -0.53381 D8 1.14158 0.00025 0.00000 0.03872 0.04220 1.18378 D9 0.00004 0.00092 0.00000 0.02266 0.02080 0.02083 D10 -3.13868 0.00136 0.00000 0.01077 0.00831 -3.13036 D11 -0.02124 -0.00054 0.00000 -0.04498 -0.04540 -0.06664 D12 -2.70981 -0.00053 0.00000 -0.05177 -0.05135 -2.76115 D13 1.89154 0.00372 0.00000 0.03247 0.02812 1.91966 D14 3.11673 -0.00108 0.00000 -0.03001 -0.02964 3.08709 D15 0.42816 -0.00108 0.00000 -0.03681 -0.03558 0.39258 D16 -1.25368 0.00317 0.00000 0.04743 0.04389 -1.20979 D17 0.03319 -0.00020 0.00000 0.04762 0.04784 0.08103 D18 -2.60117 0.00068 0.00000 0.06026 0.06121 -2.53997 D19 1.96445 -0.00113 0.00000 0.05867 0.06167 2.02612 D20 2.71050 -0.00049 0.00000 0.04455 0.04371 2.75422 D21 0.07614 0.00040 0.00000 0.05719 0.05708 0.13322 D22 -1.64142 -0.00142 0.00000 0.05560 0.05754 -1.58387 D23 -1.75482 -0.00155 0.00000 0.08298 0.08134 -1.67348 D24 1.89401 -0.00067 0.00000 0.09562 0.09471 1.98871 D25 0.17645 -0.00248 0.00000 0.09403 0.09517 0.27161 D26 -1.03821 -0.00220 0.00000 -0.13217 -0.13040 -1.16861 D27 1.10370 -0.00273 0.00000 -0.14639 -0.14462 0.95909 D28 -3.10991 -0.00386 0.00000 -0.11618 -0.11380 3.05948 D29 0.84947 0.00346 0.00000 -0.07653 -0.07877 0.77069 D30 2.99138 0.00293 0.00000 -0.09075 -0.09299 2.89839 D31 -1.22224 0.00180 0.00000 -0.06053 -0.06217 -1.28441 D32 3.07995 0.00136 0.00000 -0.07544 -0.07628 3.00367 D33 -1.06133 0.00083 0.00000 -0.08966 -0.09050 -1.15183 D34 1.00824 -0.00031 0.00000 -0.05945 -0.05968 0.94856 D35 0.86325 -0.00441 0.00000 -0.16554 -0.16586 0.69739 D36 -1.24534 -0.00330 0.00000 -0.17545 -0.17660 -1.42194 D37 2.97822 -0.00181 0.00000 -0.19222 -0.19377 2.78446 D38 -1.13251 -0.00189 0.00000 -0.10672 -0.10351 -1.23602 D39 3.04208 -0.00078 0.00000 -0.11663 -0.11424 2.92784 D40 0.98246 0.00070 0.00000 -0.13340 -0.13141 0.85105 D41 2.91893 -0.00079 0.00000 -0.10529 -0.10291 2.81602 D42 0.81033 0.00031 0.00000 -0.11520 -0.11364 0.69670 D43 -1.24928 0.00180 0.00000 -0.13197 -0.13081 -1.38010 D44 -1.16573 0.00074 0.00000 0.00896 0.00971 -1.15601 D45 -2.97059 0.00117 0.00000 0.02068 0.02158 -2.94901 D46 0.61236 0.00039 0.00000 0.03226 0.03316 0.64551 D47 1.82566 -0.00026 0.00000 -0.00734 -0.00738 1.81828 D48 0.02080 0.00018 0.00000 0.00437 0.00448 0.02528 D49 -2.67944 -0.00061 0.00000 0.01596 0.01606 -2.66338 D50 0.08322 -0.00091 0.00000 -0.01274 -0.01332 0.06990 D51 3.04415 -0.00086 0.00000 0.00442 0.00337 3.04752 D52 -2.90996 -0.00006 0.00000 0.00462 0.00497 -2.90499 D53 0.05097 -0.00001 0.00000 0.02178 0.02166 0.07262 D54 1.00061 -0.00187 0.00000 -0.06687 -0.06874 0.93187 D55 -1.18502 -0.00042 0.00000 -0.06308 -0.06413 -1.24916 D56 3.07718 -0.00121 0.00000 -0.07438 -0.07571 3.00147 D57 -0.80617 0.00044 0.00000 -0.03451 -0.03451 -0.84068 D58 -2.99180 0.00189 0.00000 -0.03072 -0.02991 -3.02171 D59 1.27040 0.00109 0.00000 -0.04201 -0.04148 1.22892 D60 2.76133 -0.00060 0.00000 -0.01736 -0.01754 2.74378 D61 0.57570 0.00085 0.00000 -0.01357 -0.01294 0.56276 D62 -1.44529 0.00006 0.00000 -0.02486 -0.02451 -1.46980 D63 1.10860 -0.00069 0.00000 0.04957 0.04764 1.15623 D64 -1.85045 -0.00078 0.00000 0.03031 0.02907 -1.82138 D65 2.92522 0.00054 0.00000 0.03145 0.03070 2.95592 D66 -0.03383 0.00045 0.00000 0.01218 0.01213 -0.02169 D67 -0.57897 0.00037 0.00000 0.02199 0.02154 -0.55743 D68 2.74517 0.00028 0.00000 0.00273 0.00296 2.74814 D69 -1.38961 0.00170 0.00000 0.02267 0.02607 -1.36354 D70 0.74290 0.00153 0.00000 0.02485 0.02681 0.76971 D71 2.76118 0.00157 0.00000 0.01735 0.01933 2.78051 D72 0.33750 0.00104 0.00000 -0.02710 -0.02663 0.31087 D73 2.47001 0.00087 0.00000 -0.02491 -0.02589 2.44412 D74 -1.79489 0.00090 0.00000 -0.03242 -0.03337 -1.82826 D75 3.12296 0.00087 0.00000 -0.03171 -0.03020 3.09276 D76 -1.02772 0.00070 0.00000 -0.02952 -0.02945 -1.05717 D77 0.99056 0.00073 0.00000 -0.03702 -0.03693 0.95363 D78 0.31751 -0.00073 0.00000 0.03846 0.03899 0.35650 D79 2.50639 -0.00123 0.00000 0.04033 0.04018 2.54657 D80 -1.73841 -0.00125 0.00000 0.04951 0.04960 -1.68881 D81 -1.82870 -0.00007 0.00000 0.04841 0.04915 -1.77955 D82 0.36018 -0.00057 0.00000 0.05028 0.05035 0.41053 D83 2.39856 -0.00059 0.00000 0.05946 0.05977 2.45833 D84 2.43035 0.00036 0.00000 0.05807 0.05867 2.48903 D85 -1.66395 -0.00014 0.00000 0.05995 0.05987 -1.60409 D86 0.37443 -0.00016 0.00000 0.06912 0.06929 0.44372 Item Value Threshold Converged? Maximum Force 0.023024 0.000450 NO RMS Force 0.003068 0.000300 NO Maximum Displacement 0.330199 0.001800 NO RMS Displacement 0.094902 0.001200 NO Predicted change in Energy=-6.533825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840066 -0.973319 0.257270 2 8 0 2.387281 0.300573 0.528430 3 6 0 1.677315 1.246348 -0.233779 4 6 0 0.620686 0.533693 -0.994248 5 6 0 0.751749 -0.843152 -0.758165 6 1 0 0.185389 0.972128 -1.894969 7 1 0 0.554491 -1.654207 -1.464153 8 8 0 2.339285 -1.908102 0.862156 9 8 0 2.029973 2.410447 -0.129516 10 6 0 -0.591793 0.726585 1.389919 11 6 0 -0.932680 1.386490 0.183532 12 6 0 -1.129672 -1.350393 0.274828 13 6 0 -0.739031 -0.669652 1.435790 14 1 0 -1.084326 -2.450192 0.231447 15 1 0 -0.667956 2.443475 0.033171 16 6 0 -2.035947 -0.665217 -0.701652 17 6 0 -2.109302 0.841406 -0.552929 18 1 0 -2.239089 1.333799 -1.550288 19 1 0 -3.017047 1.099823 0.063124 20 1 0 -0.080572 1.262356 2.202275 21 1 0 -0.403115 -1.232443 2.320297 22 1 0 -1.699495 -0.908555 -1.746432 23 1 0 -3.067369 -1.098366 -0.596496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412718 0.000000 3 C 2.279152 1.406948 0.000000 4 C 2.307438 2.343875 1.484135 0.000000 5 C 1.494150 2.374530 2.344709 1.403073 0.000000 6 H 3.339889 3.342481 2.249577 1.092249 2.215475 7 H 2.253799 3.339262 3.344812 2.238771 1.093225 8 O 1.220216 2.234261 3.404384 3.515990 2.505958 9 O 3.411090 2.238778 1.220805 2.501211 3.551754 10 C 3.175926 3.130260 2.838203 2.681709 2.980510 11 C 3.641738 3.510029 2.646859 2.127763 2.948796 12 C 2.993633 3.893451 3.857580 2.867767 2.205474 13 C 2.851817 3.396831 3.506742 3.033472 2.658188 14 H 3.276261 4.439252 4.637618 3.648693 2.633075 15 H 4.244393 3.764543 2.646634 2.522589 3.666563 16 C 4.004739 4.691566 4.202535 2.929282 2.793940 17 C 4.421217 4.656296 3.821558 2.782496 3.326480 18 H 5.022904 5.176091 4.132683 3.021202 3.783079 19 H 5.284615 5.482888 4.706023 3.830357 4.318968 20 H 3.531307 3.133222 3.004127 3.352681 3.726945 21 H 3.058608 3.653387 4.122608 3.892764 3.310919 22 H 4.067863 4.831017 4.281889 2.833566 2.643776 23 H 4.982717 5.742446 5.304835 4.052600 3.831049 6 7 8 9 10 6 H 0.000000 7 H 2.686907 0.000000 8 O 4.531747 2.943071 0.000000 9 O 2.930542 4.525451 4.441728 0.000000 10 C 3.384493 3.889455 3.976346 3.466660 0.000000 11 C 2.396235 3.764622 4.692613 3.150206 1.416703 12 C 3.439696 2.439829 3.562254 4.928567 2.417970 13 C 3.826741 3.324487 3.367319 4.427705 1.404729 14 H 4.224464 2.488850 3.523175 5.784026 3.417098 15 H 2.571144 4.530711 5.354151 2.703032 2.189583 16 C 3.006532 2.875739 4.809668 5.130181 2.897820 17 C 2.661534 3.762207 5.417766 4.446883 2.467930 18 H 2.475420 4.091416 6.106662 4.626301 3.424487 19 H 3.755799 4.761632 6.194865 5.217975 2.789543 20 H 4.116112 4.727825 4.207544 3.348098 1.099236 21 H 4.793218 3.926443 3.178592 5.019178 2.176923 22 H 2.666799 2.390843 4.910761 5.247773 3.706398 23 H 4.068588 3.765588 5.658201 6.205863 3.661252 11 12 13 14 15 11 C 0.000000 12 C 2.745482 0.000000 13 C 2.415237 1.401371 0.000000 14 H 3.839977 1.101588 2.177152 0.000000 15 H 1.099956 3.829492 3.415253 4.915348 0.000000 16 C 2.492038 1.498103 2.500134 2.227642 3.474957 17 C 1.491286 2.539456 2.848850 3.535596 2.233297 18 H 2.171547 3.430269 3.896236 4.338968 2.491422 19 H 2.107431 3.100090 3.194466 4.045535 2.706386 20 H 2.194725 3.412055 2.180303 4.321423 2.538715 21 H 3.421259 2.173877 1.100875 2.512022 4.337448 22 H 3.095158 2.146023 3.332582 2.582070 3.932831 23 H 3.367470 2.139484 3.120119 2.538776 4.324152 16 17 18 19 20 16 C 0.000000 17 C 1.515722 0.000000 18 H 2.181173 1.119831 0.000000 19 H 2.159353 1.127077 1.806394 0.000000 20 H 3.996476 3.447332 4.329669 3.636657 0.000000 21 H 3.481387 3.932855 4.993779 4.167366 2.518330 22 H 1.124268 2.157488 2.314689 3.007327 4.788116 23 H 1.123614 2.163909 2.740655 2.295575 4.725154 21 22 23 21 H 0.000000 22 H 4.280630 0.000000 23 H 3.952709 1.797070 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 -1.527104 1.083119 -0.231053 2 8 0 -2.144487 -0.105775 0.217436 3 6 0 -1.387856 -1.191591 -0.260074 4 6 0 -0.229876 -0.655391 -1.017853 5 6 0 -0.338606 0.742488 -1.070056 6 1 0 0.286695 -1.267708 -1.760300 7 1 0 -0.036857 1.396366 -1.892572 8 8 0 -2.057434 2.124642 0.119529 9 8 0 -1.789797 -2.308048 0.026863 10 6 0 0.704963 -0.390350 1.481626 11 6 0 1.153820 -1.278764 0.473512 12 6 0 1.433819 1.419999 0.054045 13 6 0 0.894312 0.985731 1.272316 14 1 0 1.431490 2.490250 -0.206824 15 1 0 0.870993 -2.341363 0.501700 16 6 0 2.418058 0.545129 -0.660231 17 6 0 2.422563 -0.903590 -0.214579 18 1 0 2.644464 -1.584086 -1.075803 19 1 0 3.247394 -1.046847 0.540028 20 1 0 0.089120 -0.749587 2.318289 21 1 0 0.482534 1.715563 1.986255 22 1 0 2.207444 0.582299 -1.763970 23 1 0 3.445919 0.977875 -0.523340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664653 0.8666968 0.6529355 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 469.3850802335 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.015670 0.008053 -0.011857 Ang= 2.43 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) = -0.458373368129E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 0.001102049 -0.003159574 -0.000628539 2 8 -0.000123070 -0.002973498 0.000614998 3 6 0.001818347 -0.002793234 0.001589057 4 6 -0.004721180 0.010328276 -0.010882346 5 6 -0.000546255 -0.002107031 0.006248216 6 1 0.000009714 0.001162164 -0.001649495 7 1 -0.002136360 0.000642297 0.001994018 8 8 0.000486492 -0.000032050 0.000048719 9 8 0.000752625 0.000359747 -0.000155772 10 6 -0.006868957 -0.001826824 -0.015395951 11 6 0.002420993 -0.013361434 0.020056088 12 6 0.001328078 0.015350447 0.006767923 13 6 -0.000871294 0.005051549 -0.004961847 14 1 0.000505273 0.001704382 -0.001137660 15 1 -0.000826257 0.000686073 0.000189025 16 6 0.004282870 -0.009484546 -0.005437816 17 6 0.002578892 0.001717498 0.004046351 18 1 0.001670672 -0.000710055 -0.000359695 19 1 -0.001231372 0.001060202 -0.001349039 20 1 -0.000295393 -0.000139345 -0.000350943 21 1 0.000827684 0.000533993 -0.000406810 22 1 0.000244840 -0.001609496 -0.000490905 23 1 -0.000408392 -0.000399542 0.001652423 ------------------------------------------------------------------- Cartesian Forces: Max 0.020056088 RMS 0.005010988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016866663 RMS 0.002428247 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 --- -0.07946 -0.00427 0.00190 0.00711 0.00999 Eigenvalues --- 0.01070 0.01308 0.01482 0.01700 0.02023 Eigenvalues --- 0.02146 0.02463 0.02870 0.02969 0.03102 Eigenvalues --- 0.03151 0.03438 0.03702 0.03825 0.03893 Eigenvalues --- 0.04003 0.04144 0.04380 0.04506 0.04628 Eigenvalues --- 0.05689 0.05806 0.06721 0.06880 0.07156 Eigenvalues --- 0.08770 0.09610 0.09977 0.10190 0.10974 Eigenvalues --- 0.13111 0.14383 0.15536 0.16955 0.23399 Eigenvalues --- 0.23877 0.26985 0.28764 0.29607 0.31482 Eigenvalues --- 0.32367 0.32466 0.33366 0.34062 0.35086 Eigenvalues --- 0.36389 0.36511 0.37062 0.37865 0.39892 Eigenvalues --- 0.40129 0.41042 0.44021 0.45852 0.58161 Eigenvalues --- 0.66317 1.18663 1.19474 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D12 1 -0.61992 -0.54736 -0.12414 0.12296 0.11823 D24 D22 D68 R12 D72 1 0.11207 -0.11173 -0.11061 0.10984 0.10375 RFO step: Lambda0=2.201545866D-06 Lambda=-6.51397030D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09801734 RMS(Int)= 0.00369063 Iteration 2 RMS(Cart)= 0.00534153 RMS(Int)= 0.00113216 Iteration 3 RMS(Cart)= 0.00001230 RMS(Int)= 0.00113213 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66965 -0.00287 0.00000 -0.00442 -0.00402 2.66563 R2 2.82353 0.00004 0.00000 -0.00811 -0.00841 2.81512 R3 2.30587 0.00025 0.00000 0.00031 0.00031 2.30619 R4 2.65875 0.00142 0.00000 0.00269 0.00326 2.66200 R5 2.80461 0.00251 0.00000 0.00787 0.00783 2.81244 R6 2.30699 0.00055 0.00000 -0.00024 -0.00024 2.30675 R7 2.65142 0.00509 0.00000 0.01409 0.01273 2.66415 R8 2.06405 0.00182 0.00000 0.00075 0.00075 2.06480 R9 4.02089 0.00133 0.00000 0.03467 0.03488 4.05577 R10 2.06590 -0.00138 0.00000 -0.00041 -0.00041 2.06548 R11 4.16774 -0.00508 0.00000 -0.03490 -0.03552 4.13222 R12 2.67718 -0.01687 0.00000 -0.03145 -0.03074 2.64645 R13 2.65455 -0.00880 0.00000 -0.01096 -0.00958 2.64497 R14 2.07725 -0.00046 0.00000 0.00146 0.00146 2.07871 R15 2.07862 0.00043 0.00000 0.00249 0.00249 2.08111 R16 2.81812 -0.00255 0.00000 0.00071 0.00031 2.81843 R17 2.64821 -0.00742 0.00000 -0.01386 -0.01325 2.63495 R18 2.08170 -0.00164 0.00000 0.00077 0.00077 2.08247 R19 2.83100 -0.00667 0.00000 -0.00925 -0.00930 2.82170 R20 2.08035 -0.00035 0.00000 0.00020 0.00020 2.08055 R21 2.86430 0.00098 0.00000 0.01083 0.01008 2.87438 R22 2.12456 0.00088 0.00000 -0.00120 -0.00120 2.12336 R23 2.12332 0.00068 0.00000 0.00176 0.00176 2.12508 R24 2.11617 -0.00019 0.00000 0.00113 0.00113 2.11730 R25 2.12987 0.00050 0.00000 0.00055 0.00055 2.13041 A1 1.91137 0.00017 0.00000 -0.00689 -0.00774 1.90363 A2 2.02325 -0.00043 0.00000 0.00308 0.00353 2.02678 A3 2.34848 0.00026 0.00000 0.00381 0.00422 2.35270 A4 1.88253 0.00068 0.00000 0.00281 0.00273 1.88527 A5 1.89027 0.00143 0.00000 0.01041 0.00986 1.90013 A6 2.03639 -0.00112 0.00000 -0.00609 -0.00586 2.03053 A7 2.35647 -0.00031 0.00000 -0.00417 -0.00394 2.35253 A8 1.89493 -0.00402 0.00000 -0.02281 -0.02283 1.87210 A9 2.11010 0.00120 0.00000 0.00697 0.00683 2.11693 A10 1.61448 0.00363 0.00000 0.06411 0.06610 1.68059 A11 2.17716 0.00278 0.00000 0.01265 0.01294 2.19011 A12 1.94804 -0.00463 0.00000 -0.03188 -0.03568 1.91236 A13 1.57543 0.00135 0.00000 -0.01813 -0.01655 1.55888 A14 1.84199 0.00178 0.00000 0.02063 0.02095 1.86294 A15 2.10096 -0.00230 0.00000 -0.00017 -0.00160 2.09936 A16 1.85773 0.00095 0.00000 -0.06664 -0.06447 1.79326 A17 2.21744 0.00089 0.00000 -0.00751 -0.00648 2.21096 A18 1.79755 -0.00038 0.00000 0.04675 0.04289 1.84044 A19 1.54871 -0.00122 0.00000 -0.01072 -0.00958 1.53914 A20 2.05508 0.00285 0.00000 0.00350 0.00247 2.05755 A21 2.11085 -0.00156 0.00000 0.00004 0.00052 2.11137 A22 2.10490 -0.00122 0.00000 -0.00335 -0.00294 2.10196 A23 1.68001 0.00327 0.00000 0.01605 0.01464 1.69465 A24 1.70497 -0.00097 0.00000 -0.01251 -0.01149 1.69348 A25 1.72759 -0.00227 0.00000 -0.02410 -0.02473 1.70286 A26 2.10145 -0.00016 0.00000 0.00063 0.00112 2.10258 A27 2.02653 0.00031 0.00000 0.02433 0.02436 2.05089 A28 2.06418 -0.00017 0.00000 -0.01563 -0.01613 2.04806 A29 1.60931 0.00184 0.00000 0.05778 0.05683 1.66614 A30 1.74778 -0.00207 0.00000 -0.02398 -0.02244 1.72534 A31 1.67657 -0.00015 0.00000 -0.02937 -0.03088 1.64570 A32 2.10149 0.00064 0.00000 -0.01037 -0.00944 2.09205 A33 2.07882 0.00276 0.00000 0.01546 0.01542 2.09424 A34 2.04413 -0.00318 0.00000 -0.00670 -0.00748 2.03665 A35 2.07716 -0.00023 0.00000 -0.00373 -0.00503 2.07213 A36 2.09715 -0.00028 0.00000 -0.00146 -0.00099 2.09617 A37 2.09711 0.00057 0.00000 0.00382 0.00450 2.10161 A38 2.00417 -0.00478 0.00000 -0.01668 -0.01825 1.98592 A39 1.90254 0.00024 0.00000 0.01020 0.01108 1.91362 A40 1.89442 0.00125 0.00000 -0.00458 -0.00454 1.88988 A41 1.89738 0.00393 0.00000 0.01107 0.01080 1.90818 A42 1.90665 0.00014 0.00000 0.00062 0.00171 1.90836 A43 1.85276 -0.00049 0.00000 0.00060 0.00037 1.85313 A44 1.95367 0.00028 0.00000 0.02077 0.01819 1.97186 A45 1.95041 -0.00042 0.00000 -0.01084 -0.01028 1.94013 A46 1.85638 0.00035 0.00000 0.00151 0.00249 1.85888 A47 1.93401 0.00054 0.00000 -0.00528 -0.00458 1.92943 A48 1.89707 -0.00075 0.00000 -0.00355 -0.00277 1.89430 A49 1.86780 -0.00004 0.00000 -0.00329 -0.00372 1.86408 D1 0.02960 0.00039 0.00000 -0.02143 -0.02014 0.00946 D2 -3.12356 0.00026 0.00000 -0.02163 -0.01962 3.14000 D3 -0.07025 -0.00008 0.00000 0.04162 0.04120 -0.02905 D4 2.59318 0.00101 0.00000 0.06300 0.06367 2.65685 D5 -1.97241 -0.00076 0.00000 0.00744 0.01154 -1.96088 D6 3.08594 0.00009 0.00000 0.04192 0.04058 3.12652 D7 -0.53381 0.00118 0.00000 0.06330 0.06305 -0.47076 D8 1.18378 -0.00059 0.00000 0.00774 0.01092 1.19469 D9 0.02083 -0.00053 0.00000 -0.00659 -0.00798 0.01285 D10 -3.13036 -0.00084 0.00000 0.00542 0.00358 -3.12679 D11 -0.06664 0.00072 0.00000 0.03495 0.03537 -0.03128 D12 -2.76115 0.00019 0.00000 0.03880 0.03881 -2.72234 D13 1.91966 -0.00364 0.00000 0.02105 0.01740 1.93706 D14 3.08709 0.00111 0.00000 0.01975 0.02076 3.10785 D15 0.39258 0.00057 0.00000 0.02361 0.02421 0.41679 D16 -1.20979 -0.00325 0.00000 0.00586 0.00279 -1.20700 D17 0.08103 -0.00045 0.00000 -0.04536 -0.04532 0.03571 D18 -2.53997 -0.00049 0.00000 -0.07221 -0.07226 -2.61223 D19 2.02612 0.00108 0.00000 -0.09295 -0.09161 1.93451 D20 2.75422 -0.00050 0.00000 -0.05176 -0.05151 2.70271 D21 0.13322 -0.00054 0.00000 -0.07860 -0.07845 0.05477 D22 -1.58387 0.00103 0.00000 -0.09935 -0.09780 -1.68168 D23 -1.67348 -0.00084 0.00000 -0.09543 -0.09600 -1.76948 D24 1.98871 -0.00088 0.00000 -0.12227 -0.12295 1.86577 D25 0.27161 0.00069 0.00000 -0.14301 -0.14229 0.12932 D26 -1.16861 0.00157 0.00000 0.12674 0.12679 -1.04181 D27 0.95909 0.00194 0.00000 0.12837 0.12874 1.08782 D28 3.05948 0.00095 0.00000 0.10280 0.10353 -3.12018 D29 0.77069 -0.00215 0.00000 0.12373 0.12233 0.89303 D30 2.89839 -0.00178 0.00000 0.12536 0.12428 3.02266 D31 -1.28441 -0.00277 0.00000 0.09979 0.09907 -1.18534 D32 3.00367 0.00018 0.00000 0.11870 0.11858 3.12225 D33 -1.15183 0.00055 0.00000 0.12033 0.12053 -1.03130 D34 0.94856 -0.00044 0.00000 0.09476 0.09532 1.04389 D35 0.69739 0.00319 0.00000 0.14086 0.14067 0.83806 D36 -1.42194 0.00242 0.00000 0.14175 0.14098 -1.28096 D37 2.78446 0.00623 0.00000 0.16174 0.16044 2.94489 D38 -1.23602 0.00104 0.00000 0.12318 0.12549 -1.11053 D39 2.92784 0.00027 0.00000 0.12407 0.12580 3.05364 D40 0.85105 0.00408 0.00000 0.14406 0.14526 0.99630 D41 2.81602 0.00051 0.00000 0.12685 0.12817 2.94419 D42 0.69670 -0.00026 0.00000 0.12774 0.12848 0.82517 D43 -1.38010 0.00355 0.00000 0.14773 0.14793 -1.23216 D44 -1.15601 -0.00003 0.00000 -0.00862 -0.00702 -1.16304 D45 -2.94901 -0.00089 0.00000 -0.00399 -0.00286 -2.95188 D46 0.64551 -0.00080 0.00000 -0.02198 -0.02164 0.62388 D47 1.81828 0.00032 0.00000 -0.00765 -0.00698 1.81130 D48 0.02528 -0.00054 0.00000 -0.00303 -0.00282 0.02246 D49 -2.66338 -0.00045 0.00000 -0.02101 -0.02159 -2.68497 D50 0.06990 -0.00041 0.00000 -0.01654 -0.01702 0.05289 D51 3.04752 0.00000 0.00000 -0.02569 -0.02666 3.02085 D52 -2.90499 -0.00072 0.00000 -0.01784 -0.01740 -2.92239 D53 0.07262 -0.00031 0.00000 -0.02699 -0.02705 0.04557 D54 0.93187 0.00328 0.00000 0.09764 0.09578 1.02765 D55 -1.24916 0.00267 0.00000 0.09702 0.09589 -1.15327 D56 3.00147 0.00274 0.00000 0.10577 0.10425 3.10571 D57 -0.84068 0.00067 0.00000 0.08576 0.08628 -0.75440 D58 -3.02171 0.00006 0.00000 0.08513 0.08639 -2.93532 D59 1.22892 0.00012 0.00000 0.09389 0.09475 1.32367 D60 2.74378 0.00075 0.00000 0.06407 0.06386 2.80765 D61 0.56276 0.00014 0.00000 0.06344 0.06397 0.62673 D62 -1.46980 0.00021 0.00000 0.07220 0.07233 -1.39747 D63 1.15623 0.00158 0.00000 -0.01804 -0.01971 1.13652 D64 -1.82138 0.00124 0.00000 -0.00839 -0.00950 -1.83088 D65 2.95592 0.00039 0.00000 -0.01266 -0.01320 2.94272 D66 -0.02169 0.00005 0.00000 -0.00301 -0.00299 -0.02469 D67 -0.55743 0.00037 0.00000 -0.01890 -0.01930 -0.57674 D68 2.74814 0.00004 0.00000 -0.00924 -0.00909 2.73904 D69 -1.36354 -0.00423 0.00000 0.03141 0.03380 -1.32974 D70 0.76971 -0.00227 0.00000 0.04198 0.04345 0.81316 D71 2.78051 -0.00205 0.00000 0.04567 0.04734 2.82785 D72 0.31087 -0.00174 0.00000 0.08400 0.08433 0.39520 D73 2.44412 0.00023 0.00000 0.09457 0.09398 2.53810 D74 -1.82826 0.00045 0.00000 0.09826 0.09786 -1.73040 D75 3.09276 -0.00100 0.00000 0.07698 0.07780 -3.11262 D76 -1.05717 0.00097 0.00000 0.08756 0.08745 -0.96972 D77 0.95363 0.00119 0.00000 0.09124 0.09133 1.04497 D78 0.35650 0.00003 0.00000 -0.11502 -0.11454 0.24196 D79 2.54657 0.00010 0.00000 -0.11765 -0.11790 2.42868 D80 -1.68881 -0.00009 0.00000 -0.12684 -0.12667 -1.81548 D81 -1.77955 0.00004 0.00000 -0.12516 -0.12437 -1.90392 D82 0.41053 0.00012 0.00000 -0.12779 -0.12773 0.28279 D83 2.45833 -0.00008 0.00000 -0.13698 -0.13651 2.32182 D84 2.48903 -0.00160 0.00000 -0.13227 -0.13174 2.35728 D85 -1.60409 -0.00152 0.00000 -0.13490 -0.13510 -1.73919 D86 0.44372 -0.00172 0.00000 -0.14410 -0.14388 0.29984 Item Value Threshold Converged? Maximum Force 0.016867 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.384402 0.001800 NO RMS Displacement 0.098236 0.001200 NO Predicted change in Energy=-4.865118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.810273 -1.045839 0.154737 2 8 0 2.405338 0.178616 0.524033 3 6 0 1.728922 1.213107 -0.151723 4 6 0 0.641597 0.619005 -0.976184 5 6 0 0.709392 -0.779681 -0.812951 6 1 0 0.247492 1.136760 -1.853955 7 1 0 0.426818 -1.537278 -1.548384 8 8 0 2.288292 -2.049237 0.658740 9 8 0 2.135273 2.346726 0.047878 10 6 0 -0.643891 0.788998 1.396313 11 6 0 -0.986542 1.400079 0.183713 12 6 0 -1.076435 -1.320312 0.327263 13 6 0 -0.724247 -0.606300 1.471982 14 1 0 -0.964532 -2.416443 0.308114 15 1 0 -0.771889 2.467110 0.015855 16 6 0 -2.024439 -0.725527 -0.661224 17 6 0 -2.097923 0.792671 -0.603887 18 1 0 -2.143916 1.223476 -1.637157 19 1 0 -3.055234 1.085820 -0.085646 20 1 0 -0.175407 1.364975 2.207969 21 1 0 -0.356483 -1.132887 2.366192 22 1 0 -1.737247 -1.045060 -1.699478 23 1 0 -3.046372 -1.155255 -0.472587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410593 0.000000 3 C 2.281090 1.408672 0.000000 4 C 2.327336 2.356984 1.488277 0.000000 5 C 1.489697 2.362645 2.334067 1.409810 0.000000 6 H 3.352740 3.350995 2.257888 1.092644 2.229302 7 H 2.248574 3.339723 3.348247 2.241227 1.093007 8 O 1.220381 2.234989 3.407732 3.536113 2.504111 9 O 3.409771 2.236148 1.220678 2.502956 3.542398 10 C 3.306216 3.229742 2.864703 2.703723 3.028692 11 C 3.715580 3.621138 2.742484 2.146223 2.936135 12 C 2.904856 3.795820 3.810206 2.900269 2.186676 13 C 2.890004 3.362886 3.459002 3.059481 2.703017 14 H 3.098648 4.258753 4.543102 3.666471 2.595727 15 H 4.362071 3.948445 2.802617 2.529343 3.663709 16 C 3.933625 4.673888 4.255069 3.002451 2.738574 17 C 4.385160 4.682801 3.876333 2.770151 3.224441 18 H 4.898600 5.143752 4.147950 2.925979 3.582362 19 H 5.317416 5.568893 4.786304 3.831127 4.263974 20 H 3.737741 3.302019 3.036063 3.370875 3.808986 21 H 3.097248 3.569488 4.023990 3.903430 3.371616 22 H 4.002876 4.858230 4.416921 2.991850 2.615799 23 H 4.898215 5.700316 5.339992 4.123436 3.789811 6 7 8 9 10 6 H 0.000000 7 H 2.697409 0.000000 8 O 4.541925 2.932334 0.000000 9 O 2.940187 4.533471 4.440840 0.000000 10 C 3.388176 3.902463 4.146962 3.459558 0.000000 11 C 2.396719 3.691316 4.779956 3.265014 1.400439 12 C 3.542273 2.413483 3.458699 4.882652 2.403986 13 C 3.878710 3.363671 3.437851 4.350321 1.399658 14 H 4.332296 2.481001 3.292209 5.688962 3.400270 15 H 2.511006 4.463056 5.493214 2.909830 2.176719 16 C 3.170550 2.730320 4.700443 5.219652 2.903990 17 C 2.679932 3.563012 5.376760 4.556296 2.472857 18 H 2.402779 3.773369 5.968774 4.734183 3.411859 19 H 3.746666 4.598361 6.239869 5.343133 2.845853 20 H 4.090251 4.784970 4.486287 3.311959 1.100006 21 H 4.829671 4.012605 3.278708 4.867354 2.171846 22 H 2.953539 2.224474 4.772267 5.436348 3.760734 23 H 4.243942 3.655999 5.526097 6.275683 3.611761 11 12 13 14 15 11 C 0.000000 12 C 2.725659 0.000000 13 C 2.398749 1.394357 0.000000 14 H 3.818612 1.101994 2.165397 0.000000 15 H 1.101275 3.812386 3.401239 4.896081 0.000000 16 C 2.511843 1.493180 2.501057 2.218606 3.495747 17 C 1.491451 2.524911 2.855405 3.523454 2.224004 18 H 2.164779 3.386638 3.876892 4.292322 2.482243 19 H 2.109692 3.142548 3.274596 4.097795 2.670566 20 H 2.181006 3.399952 2.174587 4.304798 2.525047 21 H 3.402368 2.170412 1.100979 2.500585 4.319332 22 H 3.176267 2.149446 3.358101 2.551118 4.026117 23 H 3.347142 2.132523 3.078143 2.556198 4.305040 16 17 18 19 20 16 C 0.000000 17 C 1.521057 0.000000 18 H 2.182964 1.120426 0.000000 19 H 2.162130 1.127366 1.804615 0.000000 20 H 4.002673 3.454003 4.322042 3.692154 0.000000 21 H 3.480412 3.944839 4.977365 4.268188 2.509410 22 H 1.123633 2.169714 2.305541 2.980300 4.849305 23 H 1.124543 2.170532 2.798036 2.274251 4.666838 21 22 23 21 H 0.000000 22 H 4.294636 0.000000 23 H 3.910840 1.797557 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 -1.500729 1.113784 -0.233581 2 8 0 -2.150533 -0.052902 0.220698 3 6 0 -1.428730 -1.166089 -0.252769 4 6 0 -0.255126 -0.683455 -1.030385 5 6 0 -0.314422 0.725016 -1.046437 6 1 0 0.214719 -1.307241 -1.794590 7 1 0 0.052534 1.384959 -1.836680 8 8 0 -2.008708 2.173978 0.093946 9 8 0 -1.872431 -2.264464 0.041774 10 6 0 0.786548 -0.566927 1.461894 11 6 0 1.236655 -1.324246 0.373271 12 6 0 1.359143 1.392653 0.192511 13 6 0 0.883247 0.826657 1.374628 14 1 0 1.268725 2.478664 0.028811 15 1 0 1.021143 -2.402710 0.316045 16 6 0 2.389692 0.675980 -0.616151 17 6 0 2.430784 -0.823996 -0.367156 18 1 0 2.571143 -1.378840 -1.330381 19 1 0 3.326980 -1.056064 0.276218 20 1 0 0.230243 -1.036306 2.286648 21 1 0 0.438141 1.461095 2.156629 22 1 0 2.212066 0.866855 -1.709114 23 1 0 3.395297 1.120423 -0.379873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598970 0.8602920 0.6514233 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 468.7763691928 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.023343 -0.004116 0.001287 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501513574961E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408781 0.000288093 -0.000784555 2 8 -0.000401348 -0.000651547 0.000108307 3 6 0.000280972 -0.001378439 -0.000032283 4 6 -0.000419801 -0.001045515 -0.001704403 5 6 -0.001687011 0.001887219 0.002050263 6 1 0.000306330 0.000482928 -0.000256830 7 1 -0.000665966 0.000493244 0.000619356 8 8 0.000125735 0.000056796 0.000013453 9 8 0.000155484 0.000131210 -0.000027198 10 6 -0.001543347 -0.000671577 -0.004672055 11 6 0.000126180 -0.004229283 0.005977092 12 6 -0.000513437 0.004928987 0.001480998 13 6 0.001031578 0.001363477 -0.000738221 14 1 -0.000025480 0.000530308 -0.000867584 15 1 -0.000524439 0.000213043 0.000299623 16 6 0.002446477 -0.002677480 -0.002704068 17 6 0.000261912 0.000569567 0.001812120 18 1 0.001313448 -0.000590751 -0.000195039 19 1 -0.000523042 0.000751171 -0.001127335 20 1 -0.000111907 -0.000000392 -0.000034758 21 1 0.000364446 0.000140638 -0.000160819 22 1 -0.000227600 -0.000809237 -0.000112240 23 1 -0.000177963 0.000217540 0.001056177 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977092 RMS 0.001523618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004844583 RMS 0.000751521 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07999 0.00086 0.00183 0.00704 0.00982 Eigenvalues --- 0.01068 0.01288 0.01482 0.01700 0.02010 Eigenvalues --- 0.02144 0.02423 0.02814 0.02977 0.03111 Eigenvalues --- 0.03150 0.03439 0.03701 0.03835 0.03888 Eigenvalues --- 0.03960 0.04134 0.04376 0.04565 0.04626 Eigenvalues --- 0.05744 0.06190 0.06778 0.06883 0.07181 Eigenvalues --- 0.08798 0.09587 0.10081 0.10204 0.11189 Eigenvalues --- 0.13186 0.14540 0.15787 0.16965 0.23517 Eigenvalues --- 0.24118 0.27051 0.28966 0.29621 0.31600 Eigenvalues --- 0.32403 0.32485 0.33442 0.34130 0.35152 Eigenvalues --- 0.36447 0.36631 0.37092 0.37894 0.39991 Eigenvalues --- 0.40131 0.41054 0.44532 0.46023 0.58474 Eigenvalues --- 0.66668 1.18664 1.19481 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D22 1 -0.61891 -0.55022 -0.12623 0.12057 -0.11801 D12 D68 R12 D24 R17 1 0.11785 -0.11104 0.10894 0.10698 0.10344 RFO step: Lambda0=8.673469512D-10 Lambda=-1.93503758D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04998626 RMS(Int)= 0.00194830 Iteration 2 RMS(Cart)= 0.00249067 RMS(Int)= 0.00045115 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00045114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66563 -0.00140 0.00000 -0.00378 -0.00337 2.66226 R2 2.81512 -0.00015 0.00000 0.00245 0.00241 2.81753 R3 2.30619 0.00001 0.00000 0.00073 0.00073 2.30691 R4 2.66200 -0.00058 0.00000 0.00384 0.00414 2.66615 R5 2.81244 0.00011 0.00000 -0.00205 -0.00227 2.81017 R6 2.30675 0.00017 0.00000 0.00027 0.00027 2.30701 R7 2.66415 -0.00198 0.00000 -0.01630 -0.01667 2.64748 R8 2.06480 0.00032 0.00000 0.00032 0.00032 2.06512 R9 4.05577 0.00021 0.00000 0.05518 0.05470 4.11047 R10 2.06548 -0.00059 0.00000 0.00087 0.00087 2.06636 R11 4.13222 -0.00231 0.00000 -0.06489 -0.06435 4.06786 R12 2.64645 -0.00484 0.00000 -0.02554 -0.02603 2.62042 R13 2.64497 -0.00264 0.00000 -0.00358 -0.00392 2.64105 R14 2.07871 -0.00007 0.00000 0.00178 0.00178 2.08049 R15 2.08111 0.00006 0.00000 0.00268 0.00268 2.08379 R16 2.81843 -0.00099 0.00000 -0.00548 -0.00566 2.81277 R17 2.63495 -0.00143 0.00000 -0.00824 -0.00806 2.62689 R18 2.08247 -0.00051 0.00000 0.00122 0.00122 2.08369 R19 2.82170 -0.00220 0.00000 -0.00445 -0.00407 2.81764 R20 2.08055 -0.00008 0.00000 -0.00035 -0.00035 2.08020 R21 2.87438 -0.00022 0.00000 0.00340 0.00365 2.87803 R22 2.12336 0.00028 0.00000 -0.00131 -0.00131 2.12205 R23 2.12508 0.00026 0.00000 0.00295 0.00295 2.12802 R24 2.11730 -0.00010 0.00000 0.00289 0.00289 2.12019 R25 2.13041 0.00012 0.00000 -0.00166 -0.00166 2.12875 A1 1.90363 0.00038 0.00000 -0.00117 -0.00146 1.90217 A2 2.02678 -0.00033 0.00000 0.00376 0.00391 2.03069 A3 2.35270 -0.00005 0.00000 -0.00264 -0.00249 2.35021 A4 1.88527 -0.00064 0.00000 -0.00387 -0.00380 1.88147 A5 1.90013 0.00049 0.00000 0.00073 0.00018 1.90031 A6 2.03053 -0.00030 0.00000 -0.00035 -0.00008 2.03045 A7 2.35253 -0.00019 0.00000 -0.00037 -0.00010 2.35243 A8 1.87210 -0.00047 0.00000 -0.00018 0.00005 1.87215 A9 2.11693 -0.00014 0.00000 -0.01670 -0.01650 2.10043 A10 1.68059 0.00065 0.00000 0.03003 0.03045 1.71104 A11 2.19011 0.00063 0.00000 0.01927 0.01887 2.20898 A12 1.91236 -0.00104 0.00000 -0.02753 -0.02793 1.88443 A13 1.55888 0.00034 0.00000 -0.00746 -0.00697 1.55191 A14 1.86294 0.00025 0.00000 0.00333 0.00327 1.86621 A15 2.09936 -0.00042 0.00000 0.00162 0.00181 2.10117 A16 1.79326 0.00033 0.00000 -0.01051 -0.01023 1.78303 A17 2.21096 0.00017 0.00000 -0.00789 -0.00808 2.20288 A18 1.84044 0.00026 0.00000 0.01976 0.01973 1.86017 A19 1.53914 -0.00054 0.00000 -0.00411 -0.00418 1.53496 A20 2.05755 0.00061 0.00000 0.00423 0.00340 2.06094 A21 2.11137 -0.00037 0.00000 -0.00155 -0.00117 2.11020 A22 2.10196 -0.00023 0.00000 -0.00310 -0.00269 2.09928 A23 1.69465 0.00073 0.00000 0.01645 0.01756 1.71221 A24 1.69348 0.00001 0.00000 0.01426 0.01402 1.70750 A25 1.70286 -0.00108 0.00000 -0.06323 -0.06409 1.63877 A26 2.10258 -0.00030 0.00000 -0.01169 -0.01210 2.09048 A27 2.05089 0.00084 0.00000 0.04162 0.04137 2.09226 A28 2.04806 -0.00041 0.00000 -0.01677 -0.01649 2.03157 A29 1.66614 0.00039 0.00000 0.01730 0.01782 1.68396 A30 1.72534 -0.00038 0.00000 -0.01462 -0.01483 1.71051 A31 1.64570 -0.00055 0.00000 0.00108 0.00038 1.64608 A32 2.09205 0.00012 0.00000 0.01133 0.01134 2.10339 A33 2.09424 0.00144 0.00000 0.01969 0.01906 2.11330 A34 2.03665 -0.00135 0.00000 -0.03244 -0.03191 2.00473 A35 2.07213 -0.00055 0.00000 -0.01491 -0.01507 2.05706 A36 2.09617 0.00019 0.00000 0.00590 0.00596 2.10213 A37 2.10161 0.00039 0.00000 0.00774 0.00783 2.10944 A38 1.98592 -0.00143 0.00000 -0.00387 -0.00572 1.98020 A39 1.91362 -0.00008 0.00000 -0.00434 -0.00357 1.91006 A40 1.88988 0.00046 0.00000 -0.00630 -0.00613 1.88375 A41 1.90818 0.00142 0.00000 0.01992 0.02030 1.92848 A42 1.90836 -0.00021 0.00000 -0.01154 -0.01092 1.89744 A43 1.85313 -0.00009 0.00000 0.00652 0.00629 1.85943 A44 1.97186 -0.00012 0.00000 0.00036 -0.00218 1.96968 A45 1.94013 -0.00016 0.00000 -0.00527 -0.00482 1.93531 A46 1.85888 0.00023 0.00000 0.01396 0.01478 1.87366 A47 1.92943 0.00005 0.00000 -0.01521 -0.01438 1.91505 A48 1.89430 0.00005 0.00000 0.01405 0.01454 1.90885 A49 1.86408 -0.00004 0.00000 -0.00650 -0.00677 1.85731 D1 0.00946 -0.00009 0.00000 -0.00751 -0.00756 0.00190 D2 3.14000 -0.00007 0.00000 -0.01070 -0.01075 3.12925 D3 -0.02905 0.00019 0.00000 -0.01385 -0.01378 -0.04283 D4 2.65685 0.00025 0.00000 -0.02172 -0.02181 2.63504 D5 -1.96088 -0.00031 0.00000 -0.03255 -0.03250 -1.99338 D6 3.12652 0.00017 0.00000 -0.00987 -0.00982 3.11670 D7 -0.47076 0.00022 0.00000 -0.01774 -0.01785 -0.48862 D8 1.19469 -0.00034 0.00000 -0.02857 -0.02854 1.16615 D9 0.01285 -0.00006 0.00000 0.02499 0.02493 0.03778 D10 -3.12679 -0.00015 0.00000 0.02095 0.02091 -3.10587 D11 -0.03128 0.00019 0.00000 -0.03389 -0.03385 -0.06513 D12 -2.72234 -0.00002 0.00000 -0.04478 -0.04462 -2.76695 D13 1.93706 -0.00080 0.00000 -0.05206 -0.05220 1.88485 D14 3.10785 0.00030 0.00000 -0.02879 -0.02878 3.07907 D15 0.41679 0.00009 0.00000 -0.03968 -0.03954 0.37725 D16 -1.20700 -0.00069 0.00000 -0.04696 -0.04713 -1.25414 D17 0.03571 -0.00024 0.00000 0.02823 0.02818 0.06389 D18 -2.61223 -0.00010 0.00000 0.03320 0.03316 -2.57907 D19 1.93451 0.00033 0.00000 0.02595 0.02626 1.96077 D20 2.70271 -0.00030 0.00000 0.02752 0.02767 2.73038 D21 0.05477 -0.00016 0.00000 0.03249 0.03265 0.08742 D22 -1.68168 0.00027 0.00000 0.02524 0.02575 -1.65592 D23 -1.76948 -0.00036 0.00000 0.00533 0.00504 -1.76445 D24 1.86577 -0.00022 0.00000 0.01030 0.01002 1.87578 D25 0.12932 0.00021 0.00000 0.00305 0.00312 0.13244 D26 -1.04181 0.00032 0.00000 -0.01260 -0.01224 -1.05405 D27 1.08782 0.00018 0.00000 -0.01780 -0.01729 1.07054 D28 -3.12018 -0.00048 0.00000 -0.04550 -0.04455 3.11846 D29 0.89303 -0.00018 0.00000 -0.00709 -0.00704 0.88599 D30 3.02266 -0.00032 0.00000 -0.01228 -0.01208 3.01058 D31 -1.18534 -0.00097 0.00000 -0.03998 -0.03935 -1.22468 D32 3.12225 0.00039 0.00000 0.00354 0.00362 3.12587 D33 -1.03130 0.00025 0.00000 -0.00166 -0.00142 -1.03272 D34 1.04389 -0.00041 0.00000 -0.02936 -0.02868 1.01520 D35 0.83806 0.00054 0.00000 -0.00377 -0.00408 0.83398 D36 -1.28096 0.00040 0.00000 -0.01662 -0.01688 -1.29783 D37 2.94489 0.00197 0.00000 0.01887 0.01807 2.96297 D38 -1.11053 0.00005 0.00000 -0.01034 -0.01057 -1.12110 D39 3.05364 -0.00009 0.00000 -0.02318 -0.02337 3.03027 D40 0.99630 0.00148 0.00000 0.01231 0.01158 1.00789 D41 2.94419 0.00000 0.00000 -0.00413 -0.00415 2.94004 D42 0.82517 -0.00014 0.00000 -0.01698 -0.01694 0.80823 D43 -1.23216 0.00143 0.00000 0.01852 0.01801 -1.21415 D44 -1.16304 0.00023 0.00000 0.02860 0.02907 -1.13397 D45 -2.95188 -0.00017 0.00000 0.00430 0.00470 -2.94718 D46 0.62388 -0.00040 0.00000 -0.02503 -0.02544 0.59844 D47 1.81130 0.00026 0.00000 0.02550 0.02575 1.83706 D48 0.02246 -0.00014 0.00000 0.00120 0.00139 0.02385 D49 -2.68497 -0.00037 0.00000 -0.02813 -0.02875 -2.71372 D50 0.05289 -0.00033 0.00000 -0.02402 -0.02439 0.02850 D51 3.02085 -0.00008 0.00000 -0.03146 -0.03165 2.98920 D52 -2.92239 -0.00035 0.00000 -0.02109 -0.02124 -2.94363 D53 0.04557 -0.00010 0.00000 -0.02853 -0.02851 0.01706 D54 1.02765 0.00084 0.00000 0.09227 0.09137 1.11901 D55 -1.15327 0.00099 0.00000 0.11638 0.11574 -1.03753 D56 3.10571 0.00099 0.00000 0.11882 0.11785 -3.05962 D57 -0.75440 0.00039 0.00000 0.09846 0.09918 -0.65522 D58 -2.93532 0.00054 0.00000 0.12257 0.12355 -2.81176 D59 1.32367 0.00054 0.00000 0.12501 0.12566 1.44933 D60 2.80765 0.00015 0.00000 0.06937 0.06955 2.87720 D61 0.62673 0.00030 0.00000 0.09348 0.09393 0.72065 D62 -1.39747 0.00029 0.00000 0.09592 0.09603 -1.30144 D63 1.13652 0.00043 0.00000 0.02023 0.02024 1.15677 D64 -1.83088 0.00020 0.00000 0.02790 0.02775 -1.80313 D65 2.94272 0.00025 0.00000 0.01631 0.01659 2.95931 D66 -0.02469 0.00002 0.00000 0.02398 0.02409 -0.00059 D67 -0.57674 0.00059 0.00000 0.00512 0.00516 -0.57158 D68 2.73904 0.00036 0.00000 0.01278 0.01267 2.75171 D69 -1.32974 -0.00118 0.00000 0.04433 0.04439 -1.28535 D70 0.81316 -0.00041 0.00000 0.06425 0.06408 0.87724 D71 2.82785 -0.00031 0.00000 0.06620 0.06629 2.89413 D72 0.39520 -0.00082 0.00000 0.06841 0.06889 0.46409 D73 2.53810 -0.00005 0.00000 0.08833 0.08858 2.62668 D74 -1.73040 0.00005 0.00000 0.09028 0.09079 -1.63961 D75 -3.11262 -0.00021 0.00000 0.06635 0.06646 -3.04616 D76 -0.96972 0.00056 0.00000 0.08627 0.08615 -0.88357 D77 1.04497 0.00067 0.00000 0.08822 0.08836 1.13332 D78 0.24196 -0.00004 0.00000 -0.11546 -0.11505 0.12691 D79 2.42868 -0.00030 0.00000 -0.13410 -0.13406 2.29462 D80 -1.81548 -0.00029 0.00000 -0.14226 -0.14193 -1.95740 D81 -1.90392 0.00001 0.00000 -0.12208 -0.12169 -2.02561 D82 0.28279 -0.00025 0.00000 -0.14072 -0.14069 0.14210 D83 2.32182 -0.00024 0.00000 -0.14889 -0.14856 2.17326 D84 2.35728 -0.00056 0.00000 -0.13459 -0.13442 2.22286 D85 -1.73919 -0.00082 0.00000 -0.15323 -0.15343 -1.89261 D86 0.29984 -0.00081 0.00000 -0.16139 -0.16130 0.13855 Item Value Threshold Converged? Maximum Force 0.004845 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.292129 0.001800 NO RMS Displacement 0.050223 0.001200 NO Predicted change in Energy=-1.339932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.789303 -1.034752 0.153090 2 8 0 2.410086 0.181080 0.501117 3 6 0 1.748540 1.216910 -0.191667 4 6 0 0.626727 0.632763 -0.973785 5 6 0 0.683486 -0.757187 -0.807703 6 1 0 0.212903 1.169638 -1.830965 7 1 0 0.390766 -1.508564 -1.546231 8 8 0 2.252565 -2.044163 0.659791 9 8 0 2.190054 2.343758 -0.031423 10 6 0 -0.673165 0.771974 1.433566 11 6 0 -1.014267 1.387014 0.238487 12 6 0 -1.056847 -1.311257 0.331604 13 6 0 -0.711761 -0.623951 1.489566 14 1 0 -0.936515 -2.405758 0.273264 15 1 0 -0.819631 2.463739 0.101676 16 6 0 -2.020905 -0.733467 -0.648150 17 6 0 -2.064754 0.788780 -0.629898 18 1 0 -1.989328 1.182355 -1.677845 19 1 0 -3.062613 1.129059 -0.233085 20 1 0 -0.229528 1.348637 2.259841 21 1 0 -0.314143 -1.158200 2.366052 22 1 0 -1.776060 -1.107401 -1.678307 23 1 0 -3.046073 -1.127484 -0.399383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408808 0.000000 3 C 2.278267 1.410864 0.000000 4 C 2.324229 2.357906 1.487078 0.000000 5 C 1.490972 2.361038 2.326134 1.400988 0.000000 6 H 3.358698 3.353128 2.246712 1.092814 2.231853 7 H 2.251243 3.335293 3.332657 2.229048 1.093470 8 O 1.220765 2.236447 3.407876 3.532401 2.504368 9 O 3.407195 2.238121 1.220819 2.501907 3.533867 10 C 3.311741 3.274913 2.950255 2.739423 3.033500 11 C 3.705706 3.639979 2.801262 2.175169 2.928221 12 C 2.865117 3.778284 3.812563 2.884039 2.152621 13 C 2.865353 3.372096 3.502627 3.072292 2.691080 14 H 3.053553 4.235963 4.533145 3.637509 2.551604 15 H 4.364473 3.975067 2.869866 2.569249 3.668882 16 C 3.905182 4.668071 4.268613 2.997094 2.709197 17 C 4.334986 4.655393 3.862195 2.717842 3.158236 18 H 4.748257 5.010515 4.022632 2.764325 3.415099 19 H 5.326566 5.602513 4.812133 3.795546 4.233364 20 H 3.767576 3.379921 3.152776 3.420816 3.831177 21 H 3.055639 3.562734 4.054348 3.904779 3.350940 22 H 4.008879 4.892227 4.476083 3.049247 2.632483 23 H 4.867719 5.682684 5.341127 4.113133 3.770074 6 7 8 9 10 6 H 0.000000 7 H 2.699162 0.000000 8 O 4.548913 2.935932 0.000000 9 O 2.919938 4.513587 4.442469 0.000000 10 C 3.405939 3.900255 4.133915 3.579765 0.000000 11 C 2.415747 3.680178 4.756329 3.354979 1.386664 12 C 3.527580 2.379239 3.405447 4.902376 2.387757 13 C 3.885601 3.348756 3.390097 4.420547 1.397581 14 H 4.304928 2.424292 3.232706 5.694398 3.393175 15 H 2.544784 4.467645 5.483709 3.015015 2.158113 16 C 3.163978 2.687653 4.657379 5.251841 2.901085 17 C 2.602948 3.485259 5.322416 4.569411 2.488913 18 H 2.207584 3.594887 5.819675 4.639698 3.403171 19 H 3.644705 4.539519 6.254414 5.395060 2.935080 20 H 4.118554 4.799432 4.498004 3.477719 1.100948 21 H 4.828205 3.990690 3.206906 4.927737 2.173476 22 H 3.027241 2.207602 4.751216 5.509336 3.798971 23 H 4.236405 3.643122 5.480668 6.293007 3.549413 11 12 13 14 15 11 C 0.000000 12 C 2.700214 0.000000 13 C 2.387612 1.390089 0.000000 14 H 3.793729 1.102640 2.169041 0.000000 15 H 1.102695 3.789424 3.386990 4.873921 0.000000 16 C 2.509160 1.491029 2.509119 2.195783 3.496773 17 C 1.488456 2.520024 2.884186 3.506238 2.211565 18 H 2.159851 3.335492 3.863600 4.217795 2.485324 19 H 2.117697 3.208912 3.401040 4.155914 2.631426 20 H 2.168677 3.387860 2.171861 4.306020 2.499870 21 H 3.390401 2.171178 1.100795 2.514659 4.301320 22 H 3.236748 2.144427 3.376666 2.489819 4.103186 23 H 3.295120 2.127236 3.044779 2.556692 4.254996 16 17 18 19 20 16 C 0.000000 17 C 1.522987 0.000000 18 H 2.175233 1.121954 0.000000 19 H 2.174037 1.126487 1.800586 0.000000 20 H 4.000075 3.468730 4.316239 3.780115 0.000000 21 H 3.489821 3.978830 4.963622 4.420538 2.510513 22 H 1.122942 2.185865 2.299666 2.957303 4.892126 23 H 1.126102 2.165224 2.843682 2.262724 4.597344 21 22 23 21 H 0.000000 22 H 4.300770 0.000000 23 H 3.887418 1.802494 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 -1.457091 1.131475 -0.238061 2 8 0 -2.151580 -0.002873 0.226354 3 6 0 -1.474164 -1.146714 -0.246162 4 6 0 -0.268407 -0.714149 -1.001435 5 6 0 -0.285366 0.686048 -1.045311 6 1 0 0.195546 -1.382778 -1.730768 7 1 0 0.097659 1.311691 -1.856199 8 8 0 -1.922335 2.216482 0.072707 9 8 0 -1.970817 -2.225574 0.036321 10 6 0 0.816457 -0.527745 1.507103 11 6 0 1.233623 -1.321944 0.449720 12 6 0 1.372235 1.358257 0.152300 13 6 0 0.903999 0.859569 1.362429 14 1 0 1.299598 2.434693 -0.075355 15 1 0 1.009883 -2.401693 0.454316 16 6 0 2.392839 0.616857 -0.642595 17 6 0 2.376219 -0.886429 -0.398987 18 1 0 2.374742 -1.429154 -1.380939 19 1 0 3.322986 -1.189531 0.130857 20 1 0 0.282476 -0.963767 2.365493 21 1 0 0.454444 1.528051 2.112618 22 1 0 2.250786 0.839870 -1.733964 23 1 0 3.407674 1.016990 -0.363117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559711 0.8597664 0.6534287 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 468.8799226857 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.009716 -0.002420 0.011945 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506798934989E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 0.002293720 -0.001341185 -0.000590250 2 8 -0.000108227 0.000092981 -0.000872485 3 6 -0.000767052 0.000869456 0.003736619 4 6 0.003140108 0.005917668 -0.003318463 5 6 0.000214352 -0.004411762 -0.000276370 6 1 0.000114743 -0.000323675 -0.000326279 7 1 -0.000202976 -0.000504642 0.000351636 8 8 -0.000223182 0.000940056 -0.000176031 9 8 0.000056729 -0.001039116 -0.000112504 10 6 0.001583776 0.000068832 0.004149217 11 6 -0.002184200 0.006584888 -0.003075128 12 6 -0.002790666 -0.004269097 -0.000779717 13 6 0.000728523 -0.001598158 0.000190898 14 1 0.000751869 -0.000381954 0.001596354 15 1 -0.000022445 0.000178319 -0.000489542 16 6 -0.001756063 0.000500347 0.001255668 17 6 -0.000518254 -0.001916155 -0.001228244 18 1 0.000410189 0.000576082 0.000272373 19 1 0.000052705 -0.000268117 -0.000090314 20 1 -0.000074504 -0.000106439 0.000022559 21 1 -0.000278770 -0.000008039 -0.000054146 22 1 -0.000824782 0.000872234 -0.000254641 23 1 0.000404404 -0.000432523 0.000068788 ------------------------------------------------------------------- Cartesian Forces: Max 0.006584888 RMS 0.001806769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005596568 RMS 0.000899535 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 --- -0.08000 -0.00150 0.00423 0.00705 0.00982 Eigenvalues --- 0.01075 0.01288 0.01485 0.01706 0.02019 Eigenvalues --- 0.02166 0.02466 0.02811 0.02986 0.03108 Eigenvalues --- 0.03159 0.03446 0.03704 0.03860 0.03888 Eigenvalues --- 0.04024 0.04141 0.04354 0.04583 0.04649 Eigenvalues --- 0.05780 0.06278 0.06791 0.06888 0.07198 Eigenvalues --- 0.08826 0.09564 0.10160 0.10216 0.11250 Eigenvalues --- 0.13238 0.14607 0.16027 0.16964 0.23570 Eigenvalues --- 0.24348 0.27051 0.29078 0.29621 0.31679 Eigenvalues --- 0.32419 0.32508 0.33478 0.34196 0.35172 Eigenvalues --- 0.36446 0.36722 0.37095 0.37927 0.40080 Eigenvalues --- 0.40135 0.41048 0.44568 0.46080 0.58487 Eigenvalues --- 0.66874 1.18663 1.19485 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D22 1 0.62135 0.54691 0.12953 -0.12146 0.12117 D12 D68 R12 D24 R17 1 -0.11823 0.11179 -0.10994 -0.10615 -0.10413 RFO step: Lambda0=4.267248018D-05 Lambda=-3.05638275D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10535037 RMS(Int)= 0.00498880 Iteration 2 RMS(Cart)= 0.00684855 RMS(Int)= 0.00127288 Iteration 3 RMS(Cart)= 0.00002104 RMS(Int)= 0.00127277 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00127277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66226 0.00040 0.00000 0.00005 0.00132 2.66358 R2 2.81753 0.00073 0.00000 -0.00605 -0.00666 2.81087 R3 2.30691 -0.00094 0.00000 -0.00134 -0.00134 2.30557 R4 2.66615 0.00010 0.00000 -0.00597 -0.00455 2.66159 R5 2.81017 0.00083 0.00000 0.00621 0.00585 2.81602 R6 2.30701 -0.00095 0.00000 -0.00149 -0.00149 2.30552 R7 2.64748 0.00560 0.00000 0.01371 0.01062 2.65810 R8 2.06512 0.00005 0.00000 -0.00326 -0.00326 2.06186 R9 4.11047 0.00187 0.00000 -0.06420 -0.06527 4.04520 R10 2.06636 0.00016 0.00000 -0.00016 -0.00016 2.06619 R11 4.06786 0.00304 0.00000 0.06210 0.06226 4.13012 R12 2.62042 0.00477 0.00000 0.02095 0.02091 2.64133 R13 2.64105 0.00273 0.00000 0.00223 0.00258 2.64362 R14 2.08049 -0.00007 0.00000 -0.00068 -0.00068 2.07981 R15 2.08379 0.00023 0.00000 -0.00206 -0.00206 2.08173 R16 2.81277 0.00182 0.00000 -0.00593 -0.00487 2.80790 R17 2.62689 0.00121 0.00000 0.02634 0.02672 2.65360 R18 2.08369 0.00038 0.00000 -0.00117 -0.00117 2.08252 R19 2.81764 0.00196 0.00000 -0.01114 -0.01127 2.80637 R20 2.08020 -0.00014 0.00000 -0.00013 -0.00013 2.08007 R21 2.87803 0.00158 0.00000 0.00342 0.00448 2.88251 R22 2.12205 -0.00024 0.00000 -0.00036 -0.00036 2.12169 R23 2.12802 -0.00020 0.00000 0.00050 0.00050 2.12852 R24 2.12019 -0.00002 0.00000 0.00268 0.00268 2.12287 R25 2.12875 -0.00016 0.00000 -0.00111 -0.00111 2.12765 A1 1.90217 -0.00015 0.00000 -0.00397 -0.00625 1.89592 A2 2.03069 -0.00025 0.00000 -0.00370 -0.00270 2.02799 A3 2.35021 0.00040 0.00000 0.00803 0.00904 2.35924 A4 1.88147 0.00156 0.00000 0.00520 0.00483 1.88629 A5 1.90031 -0.00018 0.00000 0.00616 0.00423 1.90454 A6 2.03045 -0.00031 0.00000 -0.00397 -0.00322 2.02723 A7 2.35243 0.00049 0.00000 -0.00212 -0.00142 2.35100 A8 1.87215 -0.00052 0.00000 -0.01044 -0.01191 1.86024 A9 2.10043 0.00094 0.00000 0.02103 0.02180 2.12224 A10 1.71104 -0.00008 0.00000 -0.00579 -0.00235 1.70869 A11 2.20898 -0.00023 0.00000 -0.00828 -0.00751 2.20146 A12 1.88443 -0.00008 0.00000 -0.00380 -0.00741 1.87702 A13 1.55191 -0.00011 0.00000 0.00653 0.00681 1.55872 A14 1.86621 -0.00063 0.00000 0.01066 0.01070 1.87691 A15 2.10117 0.00005 0.00000 -0.01616 -0.01622 2.08495 A16 1.78303 0.00068 0.00000 -0.03867 -0.03779 1.74524 A17 2.20288 0.00029 0.00000 0.01541 0.01504 2.21792 A18 1.86017 0.00011 0.00000 0.03386 0.03169 1.89186 A19 1.53496 -0.00011 0.00000 -0.01817 -0.01732 1.51764 A20 2.06094 -0.00023 0.00000 0.00290 0.00168 2.06262 A21 2.11020 0.00019 0.00000 -0.00303 -0.00241 2.10778 A22 2.09928 0.00006 0.00000 0.00121 0.00177 2.10104 A23 1.71221 -0.00052 0.00000 -0.02292 -0.02253 1.68968 A24 1.70750 -0.00013 0.00000 -0.00702 -0.00617 1.70133 A25 1.63877 0.00063 0.00000 0.01739 0.01643 1.65520 A26 2.09048 0.00055 0.00000 0.01839 0.01870 2.10918 A27 2.09226 -0.00142 0.00000 -0.00939 -0.01108 2.08118 A28 2.03157 0.00089 0.00000 -0.00404 -0.00278 2.02878 A29 1.68396 -0.00058 0.00000 -0.03015 -0.02958 1.65437 A30 1.71051 0.00024 0.00000 0.02042 0.01882 1.72933 A31 1.64608 0.00050 0.00000 0.02408 0.02122 1.66730 A32 2.10339 -0.00052 0.00000 -0.03993 -0.03972 2.06366 A33 2.11330 -0.00086 0.00000 -0.04179 -0.04262 2.07068 A34 2.00473 0.00135 0.00000 0.07757 0.07847 2.08320 A35 2.05706 0.00089 0.00000 0.02252 0.02168 2.07874 A36 2.10213 -0.00038 0.00000 -0.00949 -0.00920 2.09293 A37 2.10944 -0.00047 0.00000 -0.01150 -0.01112 2.09833 A38 1.98020 0.00069 0.00000 0.00811 0.00319 1.98339 A39 1.91006 0.00056 0.00000 0.02917 0.02969 1.93974 A40 1.88375 -0.00054 0.00000 -0.02537 -0.02282 1.86093 A41 1.92848 -0.00115 0.00000 -0.03543 -0.03277 1.89571 A42 1.89744 0.00042 0.00000 0.02666 0.02706 1.92450 A43 1.85943 -0.00002 0.00000 -0.00370 -0.00413 1.85529 A44 1.96968 0.00086 0.00000 0.03579 0.03197 2.00165 A45 1.93531 -0.00063 0.00000 -0.03585 -0.03357 1.90174 A46 1.87366 -0.00024 0.00000 0.00775 0.00761 1.88127 A47 1.91505 0.00026 0.00000 0.00307 0.00396 1.91901 A48 1.90885 -0.00048 0.00000 -0.01008 -0.00875 1.90010 A49 1.85731 0.00018 0.00000 -0.00266 -0.00327 1.85404 D1 0.00190 -0.00014 0.00000 -0.02011 -0.01949 -0.01760 D2 3.12925 0.00033 0.00000 0.00102 0.00182 3.13107 D3 -0.04283 0.00084 0.00000 0.07923 0.07936 0.03653 D4 2.63504 0.00036 0.00000 0.10345 0.10295 2.73798 D5 -1.99338 0.00066 0.00000 0.05409 0.05657 -1.93681 D6 3.11670 0.00026 0.00000 0.05279 0.05243 -3.11406 D7 -0.48862 -0.00022 0.00000 0.07701 0.07601 -0.41261 D8 1.16615 0.00007 0.00000 0.02765 0.02963 1.19578 D9 0.03778 -0.00050 0.00000 -0.04349 -0.04459 -0.00681 D10 -3.10587 0.00027 0.00000 -0.01464 -0.01610 -3.12197 D11 -0.06513 0.00109 0.00000 0.09458 0.09478 0.02965 D12 -2.76695 0.00081 0.00000 0.09326 0.09319 -2.67376 D13 1.88485 0.00082 0.00000 0.08532 0.08267 1.96752 D14 3.07907 0.00011 0.00000 0.05815 0.05880 3.13787 D15 0.37725 -0.00017 0.00000 0.05683 0.05721 0.43446 D16 -1.25414 -0.00015 0.00000 0.04889 0.04669 -1.20745 D17 0.06389 -0.00113 0.00000 -0.10287 -0.10310 -0.03921 D18 -2.57907 -0.00051 0.00000 -0.11793 -0.11811 -2.69718 D19 1.96077 -0.00057 0.00000 -0.12765 -0.12771 1.83307 D20 2.73038 -0.00045 0.00000 -0.09194 -0.09194 2.63843 D21 0.08742 0.00016 0.00000 -0.10700 -0.10695 -0.01953 D22 -1.65592 0.00010 0.00000 -0.11672 -0.11655 -1.77247 D23 -1.76445 -0.00078 0.00000 -0.09045 -0.09265 -1.85709 D24 1.87578 -0.00016 0.00000 -0.10551 -0.10766 1.76813 D25 0.13244 -0.00023 0.00000 -0.11523 -0.11725 0.01519 D26 -1.05405 0.00052 0.00000 0.12413 0.12426 -0.92980 D27 1.07054 0.00092 0.00000 0.13577 0.13676 1.20729 D28 3.11846 0.00193 0.00000 0.13392 0.13609 -3.02863 D29 0.88599 -0.00010 0.00000 0.10940 0.10841 0.99440 D30 3.01058 0.00031 0.00000 0.12104 0.12091 3.13149 D31 -1.22468 0.00131 0.00000 0.11918 0.12024 -1.10444 D32 3.12587 -0.00041 0.00000 0.10221 0.10130 -3.05601 D33 -1.03272 0.00000 0.00000 0.11385 0.11380 -0.91892 D34 1.01520 0.00100 0.00000 0.11199 0.11314 1.12834 D35 0.83398 -0.00026 0.00000 0.12173 0.11992 0.95390 D36 -1.29783 0.00036 0.00000 0.16563 0.16398 -1.13385 D37 2.96297 -0.00115 0.00000 0.07867 0.07538 3.03835 D38 -1.12110 0.00011 0.00000 0.11382 0.11323 -1.00788 D39 3.03027 0.00074 0.00000 0.15773 0.15729 -3.09562 D40 1.00789 -0.00077 0.00000 0.07077 0.06869 1.07657 D41 2.94004 -0.00018 0.00000 0.09764 0.09756 3.03760 D42 0.80823 0.00045 0.00000 0.14155 0.14162 0.94985 D43 -1.21415 -0.00106 0.00000 0.05459 0.05302 -1.16114 D44 -1.13397 -0.00029 0.00000 -0.02673 -0.02580 -1.15977 D45 -2.94718 0.00003 0.00000 -0.00938 -0.00933 -2.95651 D46 0.59844 -0.00021 0.00000 -0.02236 -0.02250 0.57594 D47 1.83706 -0.00022 0.00000 -0.01941 -0.01866 1.81839 D48 0.02385 0.00010 0.00000 -0.00206 -0.00220 0.02165 D49 -2.71372 -0.00013 0.00000 -0.01504 -0.01536 -2.72908 D50 0.02850 -0.00020 0.00000 -0.03644 -0.03602 -0.00752 D51 2.98920 0.00002 0.00000 -0.02815 -0.02850 2.96070 D52 -2.94363 -0.00029 0.00000 -0.04328 -0.04271 -2.98634 D53 0.01706 -0.00007 0.00000 -0.03499 -0.03518 -0.01812 D54 1.11901 -0.00006 0.00000 0.10875 0.10770 1.22672 D55 -1.03753 -0.00056 0.00000 0.10553 0.10507 -0.93246 D56 -3.05962 -0.00030 0.00000 0.12333 0.12228 -2.93734 D57 -0.65522 0.00044 0.00000 0.12684 0.12631 -0.52890 D58 -2.81176 -0.00006 0.00000 0.12362 0.12368 -2.68808 D59 1.44933 0.00020 0.00000 0.14142 0.14089 1.59022 D60 2.87720 0.00027 0.00000 0.10917 0.10877 2.98597 D61 0.72065 -0.00024 0.00000 0.10595 0.10614 0.82679 D62 -1.30144 0.00003 0.00000 0.12375 0.12335 -1.17809 D63 1.15677 0.00013 0.00000 -0.01574 -0.01730 1.13947 D64 -1.80313 -0.00010 0.00000 -0.02430 -0.02507 -1.82820 D65 2.95931 -0.00007 0.00000 -0.02074 -0.02228 2.93703 D66 -0.00059 -0.00030 0.00000 -0.02931 -0.03005 -0.03065 D67 -0.57158 0.00009 0.00000 -0.01654 -0.01631 -0.58789 D68 2.75171 -0.00014 0.00000 -0.02511 -0.02408 2.72763 D69 -1.28535 0.00086 0.00000 0.15096 0.15058 -1.13476 D70 0.87724 0.00028 0.00000 0.13272 0.13263 1.00987 D71 2.89413 0.00026 0.00000 0.12988 0.13045 3.02459 D72 0.46409 0.00033 0.00000 0.12264 0.12092 0.58502 D73 2.62668 -0.00025 0.00000 0.10440 0.10297 2.72965 D74 -1.63961 -0.00027 0.00000 0.10155 0.10079 -1.53882 D75 -3.04616 0.00013 0.00000 0.10361 0.10190 -2.94425 D76 -0.88357 -0.00045 0.00000 0.08538 0.08395 -0.79962 D77 1.13332 -0.00047 0.00000 0.08253 0.08177 1.21510 D78 0.12691 -0.00015 0.00000 -0.16610 -0.16820 -0.04129 D79 2.29462 -0.00015 0.00000 -0.18471 -0.18597 2.10865 D80 -1.95740 -0.00007 0.00000 -0.19196 -0.19268 -2.15008 D81 -2.02561 -0.00052 0.00000 -0.18325 -0.18431 -2.20992 D82 0.14210 -0.00052 0.00000 -0.20185 -0.20208 -0.05998 D83 2.17326 -0.00043 0.00000 -0.20910 -0.20879 1.96447 D84 2.22286 -0.00009 0.00000 -0.17440 -0.17609 2.04677 D85 -1.89261 -0.00009 0.00000 -0.19300 -0.19386 -2.08647 D86 0.13855 0.00000 0.00000 -0.20025 -0.20057 -0.06202 Item Value Threshold Converged? Maximum Force 0.005597 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.560306 0.001800 NO RMS Displacement 0.104584 0.001200 NO Predicted change in Energy=-3.033704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783149 -1.076413 0.052754 2 8 0 2.388433 0.100328 0.538154 3 6 0 1.728973 1.201897 -0.040984 4 6 0 0.655430 0.706499 -0.948016 5 6 0 0.671480 -0.697253 -0.859895 6 1 0 0.311537 1.293734 -1.800873 7 1 0 0.330157 -1.409174 -1.616303 8 8 0 2.251894 -2.128553 0.455012 9 8 0 2.152985 2.304172 0.265079 10 6 0 -0.669865 0.812299 1.392513 11 6 0 -1.026202 1.404560 0.177646 12 6 0 -1.039669 -1.332472 0.342256 13 6 0 -0.672995 -0.584347 1.472615 14 1 0 -0.851793 -2.418314 0.352216 15 1 0 -0.874335 2.482492 0.008737 16 6 0 -2.070498 -0.780284 -0.573114 17 6 0 -2.038205 0.740675 -0.684294 18 1 0 -1.863404 1.043352 -1.751908 19 1 0 -3.049617 1.147838 -0.403371 20 1 0 -0.249292 1.415842 2.211136 21 1 0 -0.237420 -1.084816 2.350913 22 1 0 -1.973394 -1.217069 -1.602852 23 1 0 -3.068508 -1.121470 -0.177809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409504 0.000000 3 C 2.280882 1.408454 0.000000 4 C 2.334966 2.362084 1.490175 0.000000 5 C 1.487447 2.353424 2.322860 1.406606 0.000000 6 H 3.349504 3.347949 2.261585 1.091088 2.231373 7 H 2.237782 3.340177 3.354997 2.242427 1.093383 8 O 1.220053 2.234606 3.407544 3.543261 2.505057 9 O 3.407377 2.233144 1.220029 2.503364 3.531144 10 C 3.373346 3.254230 2.821547 2.691779 3.025110 11 C 3.750104 3.672972 2.771257 2.140629 2.894172 12 C 2.849153 3.720641 3.772967 2.948825 2.185566 13 C 2.879370 3.273276 3.354266 3.048024 2.694617 14 H 2.972086 4.108186 4.463283 3.704967 2.598389 15 H 4.441843 4.074389 2.901657 2.531741 3.640720 16 C 3.915354 4.678938 4.318355 3.127580 2.758184 17 C 4.295089 4.636760 3.849442 2.706730 3.072599 18 H 4.587761 4.920548 3.982157 2.665378 3.201722 19 H 5.339566 5.617485 4.792617 3.770782 4.178437 20 H 3.873082 3.389254 3.005221 3.361835 3.839821 21 H 3.060115 3.403787 3.849277 3.858617 3.359404 22 H 4.107607 5.034380 4.690240 3.322595 2.795989 23 H 4.857341 5.637694 5.332221 4.219289 3.825272 6 7 8 9 10 6 H 0.000000 7 H 2.709266 0.000000 8 O 4.534981 2.915635 0.000000 9 O 2.946196 4.544363 4.437894 0.000000 10 C 3.375298 3.871428 4.250199 3.386042 0.000000 11 C 2.390892 3.602091 4.827601 3.305175 1.397731 12 C 3.649071 2.391288 3.388339 4.839853 2.416575 13 C 3.900284 3.350831 3.460500 4.217565 1.398945 14 H 4.446171 2.508075 3.118878 5.598050 3.398849 15 H 2.468628 4.385957 5.588757 3.043383 2.178575 16 C 3.388662 2.692005 4.643053 5.296626 2.891674 17 C 2.659682 3.331611 5.285398 4.572954 2.488093 18 H 2.189853 3.293171 5.645100 4.667900 3.371247 19 H 3.643028 4.408218 6.291071 5.371313 3.000167 20 H 4.052858 4.792261 4.680026 3.216707 1.100587 21 H 4.816241 4.020716 3.298562 4.642196 2.169006 22 H 3.400625 2.311587 4.787345 5.737187 3.845742 23 H 4.460073 3.701751 5.451729 6.260604 3.458158 11 12 13 14 15 11 C 0.000000 12 C 2.742011 0.000000 13 C 2.399470 1.404226 0.000000 14 H 3.830831 1.102021 2.156547 0.000000 15 H 1.101603 3.833083 3.404259 4.912880 0.000000 16 C 2.535299 1.485067 2.485239 2.241567 3.523502 17 C 1.485878 2.519686 2.876063 3.530034 2.206538 18 H 2.134141 3.272400 3.803160 4.175384 2.479769 19 H 2.120777 3.278382 3.488284 4.256617 2.585147 20 H 2.176879 3.416232 2.173867 4.303411 2.525665 21 H 3.397391 2.177071 1.100728 2.480012 4.314758 22 H 3.307610 2.160696 3.398511 2.554070 4.182332 23 H 3.267750 2.105036 2.958189 2.622319 4.223474 16 17 18 19 20 16 C 0.000000 17 C 1.525359 0.000000 18 H 2.181305 1.123374 0.000000 19 H 2.169134 1.125902 1.799048 0.000000 20 H 3.986454 3.469809 4.295326 3.840481 0.000000 21 H 3.464513 3.973377 4.899598 4.525403 2.504590 22 H 1.122751 2.163495 2.267998 2.861782 4.944821 23 H 1.126365 2.187609 2.935391 2.280569 4.482520 21 22 23 21 H 0.000000 22 H 4.320111 0.000000 23 H 3.796160 1.799767 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 -1.463372 1.144325 -0.257529 2 8 0 -2.137914 0.002115 0.218970 3 6 0 -1.444484 -1.136374 -0.235716 4 6 0 -0.274527 -0.702377 -1.050251 5 6 0 -0.272026 0.704106 -1.031740 6 1 0 0.143026 -1.336257 -1.834035 7 1 0 0.158540 1.372471 -1.782331 8 8 0 -1.950041 2.221878 0.043408 9 8 0 -1.918984 -2.215775 0.077675 10 6 0 0.802756 -0.710834 1.416541 11 6 0 1.269520 -1.367929 0.274608 12 6 0 1.319649 1.373419 0.308144 13 6 0 0.825012 0.687874 1.429399 14 1 0 1.153010 2.461028 0.246589 15 1 0 1.114624 -2.450608 0.142919 16 6 0 2.427486 0.761445 -0.468779 17 6 0 2.376964 -0.762532 -0.509545 18 1 0 2.306103 -1.115384 -1.573709 19 1 0 3.346283 -1.169869 -0.106864 20 1 0 0.289141 -1.266721 2.215591 21 1 0 0.311980 1.237703 2.233195 22 1 0 2.444500 1.147815 -1.522818 23 1 0 3.386442 1.107337 0.010241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582111 0.8681935 0.6550256 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 469.3008942015 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 -0.029873 0.004490 -0.006985 Ang= -3.55 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) = -0.502788183733E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002168713 0.003379075 0.002358678 2 8 0.000688628 0.000205106 0.000870587 3 6 0.003517517 -0.000317619 -0.004252736 4 6 -0.000218656 -0.002085839 0.004556143 5 6 -0.000819182 -0.006811196 -0.003732363 6 1 0.000836154 0.001107193 -0.000838700 7 1 -0.000427723 0.001623439 -0.001102712 8 8 0.000553556 -0.001008263 -0.000448117 9 8 -0.000062079 0.001686350 0.001037581 10 6 -0.002314794 -0.001409576 -0.003307548 11 6 0.001698798 -0.004781359 0.006443434 12 6 0.007868050 0.012038872 0.014281061 13 6 -0.001635085 -0.002860412 -0.006810341 14 1 -0.001933279 0.000614626 -0.003608102 15 1 -0.000042865 0.000443879 0.001429727 16 6 0.000608391 -0.000096823 -0.003453831 17 6 -0.004827301 -0.000556914 -0.003058758 18 1 -0.001233851 -0.001024204 -0.000838377 19 1 -0.000201395 -0.000124290 0.000463661 20 1 0.000166214 -0.000193956 -0.000263637 21 1 -0.000218835 -0.000076667 0.000021743 22 1 0.000958131 -0.001788180 0.000720403 23 1 -0.000791679 0.002036760 -0.000467795 ------------------------------------------------------------------- Cartesian Forces: Max 0.014281061 RMS 0.003369456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009587029 RMS 0.001395017 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 10 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08028 -0.00021 0.00362 0.00636 0.00931 Eigenvalues --- 0.01055 0.01297 0.01514 0.01722 0.01938 Eigenvalues --- 0.02219 0.02764 0.02852 0.03009 0.03121 Eigenvalues --- 0.03296 0.03445 0.03702 0.03894 0.03927 Eigenvalues --- 0.04079 0.04148 0.04341 0.04489 0.04724 Eigenvalues --- 0.05933 0.06326 0.06809 0.06884 0.07260 Eigenvalues --- 0.08869 0.09608 0.10212 0.10384 0.11307 Eigenvalues --- 0.13303 0.14754 0.16399 0.17003 0.23816 Eigenvalues --- 0.24895 0.27342 0.29339 0.29666 0.31775 Eigenvalues --- 0.32433 0.32551 0.33575 0.34299 0.35210 Eigenvalues --- 0.36520 0.36868 0.37154 0.38003 0.40127 Eigenvalues --- 0.40195 0.41067 0.44650 0.46197 0.58601 Eigenvalues --- 0.67065 1.18667 1.19489 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D22 R7 1 -0.61484 -0.55285 -0.12723 -0.12247 0.12246 D12 D68 R12 R17 D67 1 0.11533 -0.11015 0.10754 0.10395 -0.10237 RFO step: Lambda0=3.491845564D-05 Lambda=-3.46560465D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10678143 RMS(Int)= 0.00521874 Iteration 2 RMS(Cart)= 0.00688727 RMS(Int)= 0.00173634 Iteration 3 RMS(Cart)= 0.00002265 RMS(Int)= 0.00173626 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00173626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66358 0.00043 0.00000 0.00354 0.00394 2.66751 R2 2.81087 0.00033 0.00000 0.00236 0.00260 2.81347 R3 2.30557 0.00093 0.00000 0.00172 0.00172 2.30729 R4 2.66159 -0.00017 0.00000 0.00260 0.00262 2.66422 R5 2.81602 0.00123 0.00000 -0.00210 -0.00248 2.81354 R6 2.30552 0.00176 0.00000 0.00096 0.00096 2.30648 R7 2.65810 -0.00013 0.00000 0.01698 0.01656 2.67466 R8 2.06186 0.00099 0.00000 0.00731 0.00731 2.06917 R9 4.04520 0.00256 0.00000 0.05673 0.05598 4.10119 R10 2.06619 -0.00016 0.00000 -0.00277 -0.00277 2.06343 R11 4.13012 -0.00132 0.00000 -0.04638 -0.04601 4.08411 R12 2.64133 -0.00422 0.00000 -0.00534 -0.00563 2.63570 R13 2.64362 -0.00346 0.00000 -0.00598 -0.00546 2.63816 R14 2.07981 -0.00024 0.00000 0.00065 0.00065 2.08046 R15 2.08173 0.00021 0.00000 0.00252 0.00252 2.08425 R16 2.80790 0.00423 0.00000 0.02426 0.02317 2.83108 R17 2.65360 -0.00959 0.00000 -0.06233 -0.06167 2.59194 R18 2.08252 -0.00097 0.00000 0.00089 0.00089 2.08340 R19 2.80637 0.00145 0.00000 0.02123 0.02200 2.82837 R20 2.08007 -0.00003 0.00000 0.00092 0.00092 2.08099 R21 2.88251 -0.00352 0.00000 -0.01209 -0.01189 2.87062 R22 2.12169 0.00012 0.00000 -0.00303 -0.00303 2.11866 R23 2.12852 -0.00008 0.00000 0.00144 0.00144 2.12996 R24 2.12287 0.00033 0.00000 0.00018 0.00018 2.12305 R25 2.12765 0.00025 0.00000 -0.00114 -0.00114 2.12650 A1 1.89592 0.00130 0.00000 0.01239 0.01251 1.90843 A2 2.02799 -0.00021 0.00000 -0.00224 -0.00235 2.02564 A3 2.35924 -0.00108 0.00000 -0.01003 -0.01015 2.34909 A4 1.88629 -0.00084 0.00000 0.00076 0.00068 1.88698 A5 1.90454 0.00011 0.00000 -0.00891 -0.00974 1.89480 A6 2.02723 0.00013 0.00000 0.00351 0.00376 2.03099 A7 2.35100 -0.00020 0.00000 0.00615 0.00639 2.35739 A8 1.86024 0.00052 0.00000 0.01670 0.01782 1.87806 A9 2.12224 -0.00144 0.00000 -0.03596 -0.03643 2.08580 A10 1.70869 0.00208 0.00000 0.10038 0.10154 1.81023 A11 2.20146 0.00056 0.00000 -0.00257 -0.00385 2.19762 A12 1.87702 -0.00145 0.00000 -0.01875 -0.02593 1.85109 A13 1.55872 0.00007 0.00000 -0.02887 -0.02459 1.53413 A14 1.87691 -0.00103 0.00000 -0.02092 -0.02170 1.85521 A15 2.08495 0.00116 0.00000 0.04735 0.04776 2.13272 A16 1.74524 -0.00009 0.00000 -0.04844 -0.04522 1.70002 A17 2.21792 -0.00006 0.00000 -0.02747 -0.02666 2.19126 A18 1.89186 -0.00090 0.00000 -0.00931 -0.01562 1.87625 A19 1.51764 0.00096 0.00000 0.05792 0.05952 1.57717 A20 2.06262 0.00058 0.00000 0.00737 0.00540 2.06802 A21 2.10778 -0.00023 0.00000 -0.00615 -0.00519 2.10259 A22 2.10104 -0.00036 0.00000 -0.00334 -0.00250 2.09855 A23 1.68968 -0.00042 0.00000 -0.01092 -0.01195 1.67773 A24 1.70133 -0.00019 0.00000 0.02132 0.02376 1.72509 A25 1.65520 0.00090 0.00000 -0.02149 -0.02378 1.63141 A26 2.10918 -0.00051 0.00000 -0.03580 -0.03583 2.07335 A27 2.08118 0.00095 0.00000 0.04115 0.04059 2.12177 A28 2.02878 -0.00053 0.00000 -0.00077 0.00038 2.02916 A29 1.65437 0.00161 0.00000 0.07897 0.07842 1.73279 A30 1.72933 -0.00111 0.00000 -0.04692 -0.04878 1.68055 A31 1.66730 0.00017 0.00000 -0.00695 -0.01059 1.65670 A32 2.06366 0.00095 0.00000 0.06569 0.06691 2.13057 A33 2.07068 0.00187 0.00000 0.02144 0.01958 2.09026 A34 2.08320 -0.00304 0.00000 -0.09565 -0.09553 1.98768 A35 2.07874 -0.00011 0.00000 -0.03343 -0.03441 2.04433 A36 2.09293 0.00028 0.00000 0.01382 0.01441 2.10734 A37 2.09833 -0.00007 0.00000 0.02201 0.02242 2.12074 A38 1.98339 0.00044 0.00000 -0.00455 -0.00915 1.97424 A39 1.93974 -0.00129 0.00000 -0.01987 -0.01685 1.92289 A40 1.86093 0.00092 0.00000 0.00886 0.00804 1.86897 A41 1.89571 0.00163 0.00000 0.04563 0.04475 1.94046 A42 1.92450 -0.00200 0.00000 -0.03733 -0.03349 1.89101 A43 1.85529 0.00021 0.00000 0.00599 0.00572 1.86102 A44 2.00165 -0.00349 0.00000 -0.04036 -0.04484 1.95681 A45 1.90174 0.00185 0.00000 0.02431 0.02402 1.92576 A46 1.88127 0.00140 0.00000 0.00512 0.00812 1.88939 A47 1.91901 0.00063 0.00000 0.00158 0.00266 1.92167 A48 1.90010 0.00037 0.00000 0.01591 0.01772 1.91782 A49 1.85404 -0.00056 0.00000 -0.00412 -0.00500 1.84903 D1 -0.01760 0.00048 0.00000 0.02542 0.02650 0.00890 D2 3.13107 -0.00029 0.00000 0.01232 0.01359 -3.13853 D3 0.03653 -0.00115 0.00000 -0.01378 -0.01443 0.02211 D4 2.73798 -0.00108 0.00000 -0.02561 -0.02559 2.71239 D5 -1.93681 0.00022 0.00000 0.02354 0.02635 -1.91046 D6 -3.11406 -0.00016 0.00000 0.00297 0.00193 -3.11212 D7 -0.41261 -0.00010 0.00000 -0.00886 -0.00923 -0.42184 D8 1.19578 0.00120 0.00000 0.04030 0.04271 1.23849 D9 -0.00681 0.00032 0.00000 -0.02786 -0.02854 -0.03534 D10 -3.12197 -0.00075 0.00000 -0.05174 -0.05281 3.10840 D11 0.02965 -0.00103 0.00000 0.01949 0.01996 0.04962 D12 -2.67376 -0.00054 0.00000 0.06311 0.06243 -2.61133 D13 1.96752 -0.00167 0.00000 0.04109 0.03860 2.00612 D14 3.13787 0.00034 0.00000 0.04951 0.05060 -3.09471 D15 0.43446 0.00083 0.00000 0.09313 0.09307 0.52753 D16 -1.20745 -0.00030 0.00000 0.07111 0.06924 -1.13821 D17 -0.03921 0.00131 0.00000 -0.00332 -0.00330 -0.04252 D18 -2.69718 0.00088 0.00000 -0.01508 -0.01610 -2.71328 D19 1.83307 0.00036 0.00000 -0.07193 -0.06967 1.76340 D20 2.63843 0.00014 0.00000 -0.06003 -0.05930 2.57913 D21 -0.01953 -0.00029 0.00000 -0.07179 -0.07209 -0.09163 D22 -1.77247 -0.00081 0.00000 -0.12864 -0.12566 -1.89814 D23 -1.85709 -0.00067 0.00000 -0.11499 -0.11407 -1.97116 D24 1.76813 -0.00110 0.00000 -0.12674 -0.12686 1.64127 D25 0.01519 -0.00162 0.00000 -0.18359 -0.18043 -0.16524 D26 -0.92980 -0.00077 0.00000 0.08978 0.09008 -0.83971 D27 1.20729 -0.00144 0.00000 0.05505 0.05543 1.26273 D28 -3.02863 -0.00184 0.00000 0.05362 0.05479 -2.97384 D29 0.99440 0.00022 0.00000 0.14185 0.14194 1.13634 D30 3.13149 -0.00045 0.00000 0.10712 0.10729 -3.04441 D31 -1.10444 -0.00085 0.00000 0.10570 0.10665 -0.99779 D32 -3.05601 0.00052 0.00000 0.12346 0.12376 -2.93225 D33 -0.91892 -0.00015 0.00000 0.08873 0.08911 -0.82981 D34 1.12834 -0.00055 0.00000 0.08730 0.08847 1.21681 D35 0.95390 -0.00095 0.00000 0.08742 0.08847 1.04236 D36 -1.13385 -0.00210 0.00000 0.01027 0.01187 -1.12198 D37 3.03835 0.00123 0.00000 0.12067 0.12042 -3.12441 D38 -1.00788 0.00051 0.00000 0.13451 0.13501 -0.87287 D39 -3.09562 -0.00063 0.00000 0.05736 0.05841 -3.03721 D40 1.07657 0.00270 0.00000 0.16776 0.16697 1.24354 D41 3.03760 0.00038 0.00000 0.14366 0.14378 -3.10181 D42 0.94985 -0.00076 0.00000 0.06652 0.06719 1.01703 D43 -1.16114 0.00257 0.00000 0.17691 0.17574 -0.98540 D44 -1.15977 -0.00047 0.00000 0.01981 0.02264 -1.13713 D45 -2.95651 0.00015 0.00000 0.01067 0.01099 -2.94552 D46 0.57594 0.00053 0.00000 -0.00284 -0.00438 0.57157 D47 1.81839 -0.00056 0.00000 0.00485 0.00731 1.82570 D48 0.02165 0.00006 0.00000 -0.00429 -0.00434 0.01731 D49 -2.72908 0.00044 0.00000 -0.01780 -0.01971 -2.74879 D50 -0.00752 -0.00020 0.00000 -0.04656 -0.04695 -0.05448 D51 2.96070 0.00044 0.00000 -0.02872 -0.02845 2.93225 D52 -2.98634 -0.00012 0.00000 -0.03138 -0.03140 -3.01774 D53 -0.01812 0.00052 0.00000 -0.01354 -0.01289 -0.03101 D54 1.22672 0.00067 0.00000 0.11685 0.11314 1.33986 D55 -0.93246 0.00091 0.00000 0.12482 0.12356 -0.80890 D56 -2.93734 -0.00013 0.00000 0.11449 0.11237 -2.82496 D57 -0.52890 0.00045 0.00000 0.13426 0.13446 -0.39445 D58 -2.68808 0.00069 0.00000 0.14223 0.14487 -2.54321 D59 1.59022 -0.00034 0.00000 0.13191 0.13369 1.72391 D60 2.98597 0.00083 0.00000 0.12965 0.12771 3.11368 D61 0.82679 0.00107 0.00000 0.13763 0.13813 0.96492 D62 -1.17809 0.00004 0.00000 0.12730 0.12694 -1.05114 D63 1.13947 0.00141 0.00000 0.02189 0.02089 1.16036 D64 -1.82820 0.00073 0.00000 0.00485 0.00311 -1.82510 D65 2.93703 0.00124 0.00000 0.02657 0.02969 2.96672 D66 -0.03065 0.00056 0.00000 0.00952 0.01190 -0.01874 D67 -0.58789 -0.00002 0.00000 -0.01848 -0.01739 -0.60527 D68 2.72763 -0.00070 0.00000 -0.03552 -0.03517 2.69245 D69 -1.13476 -0.00223 0.00000 0.05521 0.05994 -1.07482 D70 1.00987 -0.00075 0.00000 0.09677 0.09914 1.10901 D71 3.02459 -0.00064 0.00000 0.09872 0.10177 3.12635 D72 0.58502 0.00006 0.00000 0.14623 0.14893 0.73395 D73 2.72965 0.00154 0.00000 0.18779 0.18813 2.91778 D74 -1.53882 0.00165 0.00000 0.18974 0.19076 -1.34806 D75 -2.94425 -0.00032 0.00000 0.13699 0.13959 -2.80466 D76 -0.79962 0.00117 0.00000 0.17855 0.17879 -0.62083 D77 1.21510 0.00128 0.00000 0.18050 0.18142 1.39652 D78 -0.04129 0.00036 0.00000 -0.18007 -0.17706 -0.21835 D79 2.10865 0.00074 0.00000 -0.17631 -0.17594 1.93271 D80 -2.15008 0.00063 0.00000 -0.17130 -0.17021 -2.32029 D81 -2.20992 0.00049 0.00000 -0.18567 -0.18274 -2.39266 D82 -0.05998 0.00087 0.00000 -0.18190 -0.18162 -0.24160 D83 1.96447 0.00076 0.00000 -0.17690 -0.17589 1.78858 D84 2.04677 0.00041 0.00000 -0.19840 -0.19586 1.85092 D85 -2.08647 0.00079 0.00000 -0.19464 -0.19473 -2.28121 D86 -0.06202 0.00068 0.00000 -0.18964 -0.18901 -0.25103 Item Value Threshold Converged? Maximum Force 0.009587 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.454264 0.001800 NO RMS Displacement 0.107028 0.001200 NO Predicted change in Energy=-2.779016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.764924 -1.123507 -0.055597 2 8 0 2.441560 -0.005475 0.478021 3 6 0 1.792784 1.159336 0.019808 4 6 0 0.680827 0.757714 -0.885153 5 6 0 0.635603 -0.656779 -0.906122 6 1 0 0.385061 1.421976 -1.703815 7 1 0 0.223895 -1.266906 -1.712674 8 8 0 2.208851 -2.217666 0.255040 9 8 0 2.237356 2.221892 0.423596 10 6 0 -0.749030 0.850117 1.405791 11 6 0 -1.101679 1.399752 0.173367 12 6 0 -0.971104 -1.275110 0.400411 13 6 0 -0.648731 -0.538315 1.511483 14 1 0 -0.769064 -2.357047 0.336580 15 1 0 -1.001526 2.488617 0.029101 16 6 0 -2.063663 -0.807901 -0.509622 17 6 0 -2.026493 0.688794 -0.766678 18 1 0 -1.731413 0.890464 -1.831782 19 1 0 -3.056952 1.123928 -0.643757 20 1 0 -0.393107 1.495544 2.223588 21 1 0 -0.188068 -1.003633 2.396887 22 1 0 -2.039464 -1.384700 -1.470710 23 1 0 -3.041727 -1.057570 -0.008151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411587 0.000000 3 C 2.284258 1.409842 0.000000 4 C 2.324312 2.353908 1.488860 0.000000 5 C 1.488823 2.366754 2.344075 1.415371 0.000000 6 H 3.331686 3.320725 2.240879 1.094956 2.240605 7 H 2.267429 3.362794 3.368910 2.234427 1.091918 8 O 1.220963 2.235545 3.410658 3.533806 2.501954 9 O 3.412406 2.237371 1.220539 2.505878 3.552535 10 C 3.514372 3.431131 2.911595 2.702120 3.087537 11 C 3.825791 3.823875 2.908487 2.170254 2.900477 12 C 2.777909 3.642014 3.702764 2.917863 2.161220 13 C 2.936651 3.301797 3.326877 3.031712 2.740139 14 H 2.845438 3.982210 4.362151 3.646444 2.531464 15 H 4.550589 4.275145 3.094389 2.581122 3.667199 16 C 3.868310 4.681491 4.361479 3.181886 2.732414 17 C 4.262033 4.689860 3.927703 2.710787 2.986096 18 H 4.408547 4.852999 3.990068 2.594731 2.975496 19 H 5.352325 5.724296 4.895050 3.763425 4.107885 20 H 4.087935 3.651767 3.122147 3.370756 3.935203 21 H 3.137392 3.404895 3.775277 3.824802 3.421784 22 H 4.067448 5.077340 4.835275 3.511808 2.829242 23 H 4.807337 5.604436 5.318642 4.233414 3.806539 6 7 8 9 10 6 H 0.000000 7 H 2.693722 0.000000 8 O 4.517778 2.952269 0.000000 9 O 2.932019 4.559538 4.442849 0.000000 10 C 3.358993 3.892710 4.414134 3.430011 0.000000 11 C 2.394724 3.524963 4.904283 3.447852 1.394750 12 C 3.679841 2.427595 3.319888 4.745923 2.361503 13 C 3.905075 3.418699 3.544664 4.139051 1.396057 14 H 4.447048 2.524642 2.982290 5.478396 3.380757 15 H 2.462386 4.317336 5.701462 3.273702 2.154927 16 C 3.520611 2.625060 4.563608 5.343155 2.854136 17 C 2.689122 3.127926 5.237324 4.684822 2.525383 18 H 2.185942 2.914045 5.435161 4.755056 3.383576 19 H 3.613863 4.197931 6.301013 5.511303 3.098729 20 H 4.004429 4.848296 4.943005 3.269081 1.100931 21 H 4.798730 4.138540 3.436074 4.492280 2.175624 22 H 3.716193 2.279301 4.660496 5.906529 3.864438 23 H 4.557006 3.689648 5.383647 6.229767 3.300752 11 12 13 14 15 11 C 0.000000 12 C 2.687655 0.000000 13 C 2.398295 1.371594 0.000000 14 H 3.775025 1.102489 2.168562 0.000000 15 H 1.102937 3.782121 3.388840 4.860972 0.000000 16 C 2.503122 1.496706 2.481848 2.189041 3.505052 17 C 1.498141 2.516519 2.931560 3.474976 2.218825 18 H 2.162536 3.201635 3.793551 4.021721 2.559241 19 H 2.137022 3.346107 3.634231 4.279332 2.557321 20 H 2.171326 3.366686 2.170028 4.306344 2.484379 21 H 3.399262 2.161657 1.101214 2.532617 4.296968 22 H 3.366838 2.157428 3.397642 2.413643 4.281277 23 H 3.136107 2.121727 2.881899 2.640545 4.091363 16 17 18 19 20 16 C 0.000000 17 C 1.519065 0.000000 18 H 2.177829 1.123472 0.000000 19 H 2.176368 1.125298 1.795261 0.000000 20 H 3.945510 3.501498 4.313144 3.931390 0.000000 21 H 3.464673 4.031410 4.883765 4.690685 2.513555 22 H 1.121148 2.189796 2.324142 2.830609 4.965292 23 H 1.127127 2.157742 2.972774 2.272258 4.302817 21 22 23 21 H 0.000000 22 H 4.304786 0.000000 23 H 3.732356 1.802948 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 -1.463135 1.152741 -0.250008 2 8 0 -2.175393 0.017667 0.193697 3 6 0 -1.481278 -1.131408 -0.236983 4 6 0 -0.298222 -0.700507 -1.031594 5 6 0 -0.261347 0.714243 -1.011598 6 1 0 0.071786 -1.341297 -1.838694 7 1 0 0.214124 1.347606 -1.763305 8 8 0 -1.939932 2.236101 0.049567 9 8 0 -1.951530 -2.206458 0.098940 10 6 0 0.929170 -0.847094 1.371211 11 6 0 1.390753 -1.362002 0.159955 12 6 0 1.222182 1.305206 0.444688 13 6 0 0.810321 0.537534 1.504084 14 1 0 1.018771 2.387483 0.391924 15 1 0 1.311118 -2.447101 -0.020839 16 6 0 2.392486 0.867638 -0.379359 17 6 0 2.388213 -0.621837 -0.677695 18 1 0 2.187601 -0.796459 -1.769231 19 1 0 3.407262 -1.055164 -0.477542 20 1 0 0.508553 -1.515777 2.138018 21 1 0 0.271678 0.976887 2.358195 22 1 0 2.447262 1.469720 -1.323535 23 1 0 3.321827 1.108524 0.211163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560394 0.8539102 0.6508599 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 468.3963744085 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 -0.024981 -0.004729 -0.005994 Ang= -2.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492323569444E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478706 -0.000723770 0.000089989 2 8 -0.001775158 -0.000616422 0.000202118 3 6 0.000012667 -0.003778649 0.000086148 4 6 -0.002775341 -0.004310449 -0.003936604 5 6 0.005367074 0.012744368 0.003366873 6 1 -0.000849738 -0.000576379 0.001068157 7 1 0.000710740 -0.000931202 0.000884248 8 8 -0.000056046 0.000752950 -0.000148555 9 8 0.000059354 -0.001062162 -0.000922008 10 6 0.000196358 0.006949735 -0.002083428 11 6 -0.001294089 0.000815102 0.000050117 12 6 -0.010886804 -0.019535020 -0.023428318 13 6 0.004372713 0.008308129 0.016031084 14 1 0.001795685 -0.000985579 0.003093227 15 1 -0.000455167 -0.000388218 -0.001259536 16 6 -0.000882884 -0.000360230 0.002444772 17 6 0.004509489 0.002861221 0.003693792 18 1 0.000200128 0.000390075 0.000738201 19 1 0.000350288 -0.000708219 0.001136227 20 1 0.000025301 0.000249227 -0.000249296 21 1 0.000221508 0.000556432 0.000036660 22 1 0.000448814 0.001606978 -0.000572288 23 1 0.000226403 -0.001257921 -0.000321578 ------------------------------------------------------------------- Cartesian Forces: Max 0.023428318 RMS 0.005095913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020052724 RMS 0.002134305 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 9 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08046 -0.00085 0.00138 0.00663 0.00931 Eigenvalues --- 0.01053 0.01304 0.01505 0.01719 0.01937 Eigenvalues --- 0.02226 0.02782 0.02990 0.03070 0.03153 Eigenvalues --- 0.03384 0.03459 0.03712 0.03897 0.03937 Eigenvalues --- 0.04107 0.04155 0.04341 0.04570 0.04779 Eigenvalues --- 0.06118 0.06380 0.06815 0.06896 0.07322 Eigenvalues --- 0.08850 0.09663 0.10200 0.10516 0.11358 Eigenvalues --- 0.13406 0.14878 0.16654 0.17009 0.23804 Eigenvalues --- 0.25518 0.29068 0.29476 0.29744 0.31828 Eigenvalues --- 0.32438 0.32583 0.33792 0.34354 0.35232 Eigenvalues --- 0.36513 0.36872 0.37184 0.38177 0.40131 Eigenvalues --- 0.40220 0.41091 0.44776 0.46345 0.58727 Eigenvalues --- 0.67332 1.18668 1.19499 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D22 R7 1 -0.61689 -0.55244 -0.12802 -0.12738 0.12062 D12 D68 R17 R12 D49 1 0.11095 -0.11060 0.10860 0.10389 0.10337 RFO step: Lambda0=2.374820857D-06 Lambda=-3.79713739D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09822299 RMS(Int)= 0.00360515 Iteration 2 RMS(Cart)= 0.00485956 RMS(Int)= 0.00112155 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00112153 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66751 -0.00273 0.00000 -0.00142 -0.00109 2.66642 R2 2.81347 -0.00044 0.00000 -0.00355 -0.00367 2.80980 R3 2.30729 -0.00073 0.00000 -0.00090 -0.00090 2.30638 R4 2.66422 -0.00127 0.00000 0.00213 0.00246 2.66668 R5 2.81354 -0.00108 0.00000 0.00110 0.00097 2.81450 R6 2.30648 -0.00121 0.00000 -0.00095 -0.00095 2.30554 R7 2.67466 -0.00574 0.00000 -0.02236 -0.02291 2.65175 R8 2.06917 -0.00092 0.00000 -0.00128 -0.00128 2.06789 R9 4.10119 0.00039 0.00000 0.03051 0.03050 4.13169 R10 2.06343 -0.00040 0.00000 0.00012 0.00012 2.06355 R11 4.08411 0.00162 0.00000 -0.04233 -0.04227 4.04185 R12 2.63570 -0.00198 0.00000 -0.03156 -0.03157 2.60412 R13 2.63816 0.00427 0.00000 0.01096 0.01076 2.64893 R14 2.08046 -0.00003 0.00000 0.00132 0.00132 2.08177 R15 2.08425 -0.00026 0.00000 -0.00127 -0.00127 2.08298 R16 2.83108 -0.00411 0.00000 -0.02579 -0.02587 2.80521 R17 2.59194 0.02005 0.00000 0.11541 0.11529 2.70723 R18 2.08340 0.00112 0.00000 -0.00210 -0.00210 2.08130 R19 2.82837 -0.00182 0.00000 -0.02307 -0.02262 2.80574 R20 2.08099 -0.00011 0.00000 -0.00520 -0.00520 2.07579 R21 2.87062 0.00311 0.00000 0.01666 0.01666 2.88728 R22 2.11866 -0.00033 0.00000 -0.00013 -0.00013 2.11854 R23 2.12996 -0.00006 0.00000 -0.00190 -0.00190 2.12807 R24 2.12305 -0.00058 0.00000 -0.00210 -0.00210 2.12096 R25 2.12650 -0.00047 0.00000 0.00116 0.00116 2.12767 A1 1.90843 -0.00055 0.00000 -0.00881 -0.00930 1.89913 A2 2.02564 0.00003 0.00000 0.00560 0.00584 2.03148 A3 2.34909 0.00052 0.00000 0.00314 0.00335 2.35244 A4 1.88698 -0.00108 0.00000 -0.00271 -0.00294 1.88403 A5 1.89480 0.00121 0.00000 0.00289 0.00231 1.89711 A6 2.03099 -0.00069 0.00000 -0.00257 -0.00254 2.02845 A7 2.35739 -0.00052 0.00000 -0.00025 -0.00017 2.35723 A8 1.87806 -0.00125 0.00000 -0.00918 -0.00943 1.86863 A9 2.08580 0.00145 0.00000 -0.01460 -0.01406 2.07174 A10 1.81023 -0.00154 0.00000 0.07597 0.07880 1.88904 A11 2.19762 -0.00057 0.00000 0.01480 0.01466 2.21228 A12 1.85109 0.00263 0.00000 0.00162 -0.00331 1.84778 A13 1.53413 -0.00032 0.00000 -0.05131 -0.04935 1.48478 A14 1.85521 0.00172 0.00000 0.01564 0.01601 1.87122 A15 2.13272 -0.00107 0.00000 0.01427 0.01381 2.14653 A16 1.70002 -0.00005 0.00000 -0.04045 -0.03894 1.66108 A17 2.19126 -0.00048 0.00000 -0.01259 -0.01298 2.17828 A18 1.87625 0.00138 0.00000 0.00542 0.00156 1.87781 A19 1.57717 -0.00163 0.00000 -0.00241 -0.00038 1.57679 A20 2.06802 0.00035 0.00000 -0.00144 -0.00251 2.06550 A21 2.10259 -0.00049 0.00000 0.00598 0.00644 2.10903 A22 2.09855 0.00014 0.00000 -0.00639 -0.00602 2.09253 A23 1.67773 0.00086 0.00000 -0.03995 -0.03950 1.63823 A24 1.72509 0.00107 0.00000 0.00184 0.00424 1.72933 A25 1.63141 -0.00185 0.00000 0.02961 0.02684 1.65826 A26 2.07335 -0.00080 0.00000 0.03442 0.03423 2.10758 A27 2.12177 0.00072 0.00000 -0.01652 -0.01612 2.10564 A28 2.02916 0.00006 0.00000 -0.01487 -0.01491 2.01425 A29 1.73279 -0.00282 0.00000 0.01729 0.01523 1.74803 A30 1.68055 0.00137 0.00000 0.01465 0.01594 1.69648 A31 1.65670 0.00093 0.00000 0.00457 0.00443 1.66113 A32 2.13057 0.00004 0.00000 -0.03032 -0.03050 2.10007 A33 2.09026 -0.00273 0.00000 -0.05440 -0.05366 2.03661 A34 1.98768 0.00303 0.00000 0.07099 0.07017 2.05785 A35 2.04433 -0.00177 0.00000 0.01290 0.01181 2.05614 A36 2.10734 0.00021 0.00000 -0.00193 -0.00184 2.10549 A37 2.12074 0.00140 0.00000 -0.01411 -0.01358 2.10717 A38 1.97424 -0.00160 0.00000 -0.01683 -0.01733 1.95691 A39 1.92289 0.00078 0.00000 0.01732 0.01686 1.93975 A40 1.86897 0.00048 0.00000 0.00764 0.00822 1.87719 A41 1.94046 -0.00045 0.00000 -0.01599 -0.01572 1.92475 A42 1.89101 0.00112 0.00000 0.01281 0.01303 1.90404 A43 1.86102 -0.00021 0.00000 -0.00331 -0.00346 1.85756 A44 1.95681 0.00474 0.00000 0.04195 0.04159 1.99840 A45 1.92576 -0.00133 0.00000 -0.01096 -0.01053 1.91523 A46 1.88939 -0.00203 0.00000 -0.01685 -0.01683 1.87256 A47 1.92167 -0.00209 0.00000 -0.00625 -0.00710 1.91457 A48 1.91782 -0.00063 0.00000 -0.02732 -0.02608 1.89173 A49 1.84903 0.00113 0.00000 0.01744 0.01721 1.86624 D1 0.00890 -0.00068 0.00000 0.02770 0.02866 0.03756 D2 -3.13853 -0.00085 0.00000 0.01811 0.01962 -3.11891 D3 0.02211 0.00015 0.00000 0.00013 -0.00043 0.02168 D4 2.71239 0.00044 0.00000 0.03131 0.03189 2.74428 D5 -1.91046 -0.00174 0.00000 0.00506 0.00834 -1.90213 D6 -3.11212 0.00036 0.00000 0.01224 0.01098 -3.10114 D7 -0.42184 0.00065 0.00000 0.04342 0.04330 -0.37854 D8 1.23849 -0.00152 0.00000 0.01716 0.01975 1.25824 D9 -0.03534 0.00096 0.00000 -0.04368 -0.04475 -0.08010 D10 3.10840 0.00106 0.00000 -0.07106 -0.07248 3.03593 D11 0.04962 -0.00088 0.00000 0.04382 0.04437 0.09398 D12 -2.61133 0.00005 0.00000 0.05526 0.05508 -2.55625 D13 2.00612 0.00090 0.00000 0.07558 0.07269 2.07881 D14 -3.09471 -0.00101 0.00000 0.07856 0.07957 -3.01514 D15 0.52753 -0.00008 0.00000 0.08999 0.09029 0.61781 D16 -1.13821 0.00077 0.00000 0.11032 0.10790 -1.03031 D17 -0.04252 0.00046 0.00000 -0.02612 -0.02612 -0.06864 D18 -2.71328 0.00032 0.00000 -0.06801 -0.06834 -2.78162 D19 1.76340 0.00160 0.00000 -0.06297 -0.06270 1.70069 D20 2.57913 0.00015 0.00000 -0.04954 -0.04898 2.53016 D21 -0.09163 0.00001 0.00000 -0.09143 -0.09119 -0.18282 D22 -1.89814 0.00129 0.00000 -0.08639 -0.08556 -1.98369 D23 -1.97116 0.00155 0.00000 -0.10895 -0.11005 -2.08121 D24 1.64127 0.00142 0.00000 -0.15085 -0.15227 1.48900 D25 -0.16524 0.00270 0.00000 -0.14581 -0.14663 -0.31188 D26 -0.83971 0.00212 0.00000 0.12574 0.12474 -0.71497 D27 1.26273 0.00173 0.00000 0.15202 0.15152 1.41424 D28 -2.97384 0.00157 0.00000 0.14320 0.14268 -2.83116 D29 1.13634 0.00112 0.00000 0.14793 0.14728 1.28362 D30 -3.04441 0.00073 0.00000 0.17421 0.17406 -2.87035 D31 -0.99779 0.00057 0.00000 0.16538 0.16522 -0.83257 D32 -2.93225 0.00085 0.00000 0.14675 0.14684 -2.78541 D33 -0.82981 0.00047 0.00000 0.17303 0.17361 -0.65619 D34 1.21681 0.00030 0.00000 0.16421 0.16478 1.38159 D35 1.04236 0.00190 0.00000 0.16921 0.16848 1.21084 D36 -1.12198 0.00217 0.00000 0.19262 0.19200 -0.92999 D37 -3.12441 -0.00126 0.00000 0.11759 0.11713 -3.00728 D38 -0.87287 -0.00028 0.00000 0.16642 0.16555 -0.70732 D39 -3.03721 -0.00001 0.00000 0.18984 0.18907 -2.84814 D40 1.24354 -0.00344 0.00000 0.11480 0.11421 1.35775 D41 -3.10181 0.00055 0.00000 0.17961 0.17931 -2.92250 D42 1.01703 0.00082 0.00000 0.20302 0.20283 1.21986 D43 -0.98540 -0.00261 0.00000 0.12799 0.12796 -0.85744 D44 -1.13713 0.00110 0.00000 -0.00629 -0.00377 -1.14090 D45 -2.94552 -0.00046 0.00000 0.00680 0.00759 -2.93794 D46 0.57157 -0.00041 0.00000 0.00036 0.00058 0.57214 D47 1.82570 0.00111 0.00000 -0.01867 -0.01721 1.80849 D48 0.01731 -0.00044 0.00000 -0.00558 -0.00585 0.01146 D49 -2.74879 -0.00040 0.00000 -0.01202 -0.01286 -2.76165 D50 -0.05448 0.00069 0.00000 0.01678 0.01684 -0.03763 D51 2.93225 -0.00035 0.00000 -0.00684 -0.00837 2.92389 D52 -3.01774 0.00074 0.00000 0.02783 0.02883 -2.98890 D53 -0.03101 -0.00030 0.00000 0.00420 0.00363 -0.02738 D54 1.33986 -0.00152 0.00000 -0.03376 -0.03574 1.30412 D55 -0.80890 -0.00121 0.00000 -0.04741 -0.04853 -0.85742 D56 -2.82496 -0.00068 0.00000 -0.05277 -0.05400 -2.87897 D57 -0.39445 -0.00149 0.00000 -0.00248 -0.00317 -0.39762 D58 -2.54321 -0.00117 0.00000 -0.01613 -0.01596 -2.55916 D59 1.72391 -0.00065 0.00000 -0.02148 -0.02143 1.70248 D60 3.11368 -0.00126 0.00000 -0.01883 -0.01993 3.09376 D61 0.96492 -0.00095 0.00000 -0.03248 -0.03271 0.93221 D62 -1.05114 -0.00042 0.00000 -0.03783 -0.03819 -1.08933 D63 1.16036 -0.00158 0.00000 -0.04038 -0.04298 1.11738 D64 -1.82510 -0.00042 0.00000 -0.01774 -0.01886 -1.84395 D65 2.96672 -0.00182 0.00000 -0.02031 -0.02347 2.94325 D66 -0.01874 -0.00066 0.00000 0.00233 0.00065 -0.01809 D67 -0.60527 -0.00019 0.00000 -0.04123 -0.04197 -0.64724 D68 2.69245 0.00097 0.00000 -0.01859 -0.01785 2.67460 D69 -1.07482 0.00204 0.00000 0.02387 0.02594 -1.04888 D70 1.10901 0.00086 0.00000 0.00366 0.00528 1.11428 D71 3.12635 0.00128 0.00000 0.01292 0.01476 3.14111 D72 0.73395 -0.00132 0.00000 0.03459 0.03412 0.76806 D73 2.91778 -0.00250 0.00000 0.01437 0.01345 2.93123 D74 -1.34806 -0.00208 0.00000 0.02363 0.02294 -1.32512 D75 -2.80466 -0.00039 0.00000 -0.00566 -0.00660 -2.81126 D76 -0.62083 -0.00157 0.00000 -0.02588 -0.02726 -0.64809 D77 1.39652 -0.00115 0.00000 -0.01661 -0.01778 1.37874 D78 -0.21835 -0.00065 0.00000 -0.03848 -0.03911 -0.25746 D79 1.93271 -0.00054 0.00000 -0.02761 -0.02828 1.90444 D80 -2.32029 -0.00076 0.00000 -0.02612 -0.02659 -2.34688 D81 -2.39266 -0.00011 0.00000 -0.03607 -0.03632 -2.42898 D82 -0.24160 0.00000 0.00000 -0.02520 -0.02549 -0.26708 D83 1.78858 -0.00023 0.00000 -0.02371 -0.02380 1.76478 D84 1.85092 -0.00028 0.00000 -0.03069 -0.03092 1.81999 D85 -2.28121 -0.00017 0.00000 -0.01981 -0.02009 -2.30129 D86 -0.25103 -0.00039 0.00000 -0.01832 -0.01840 -0.26943 Item Value Threshold Converged? Maximum Force 0.020053 0.000450 NO RMS Force 0.002134 0.000300 NO Maximum Displacement 0.437239 0.001800 NO RMS Displacement 0.098161 0.001200 NO Predicted change in Energy=-2.472037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739678 -1.189207 -0.158097 2 8 0 2.469454 -0.141557 0.442576 3 6 0 1.832638 1.074731 0.116330 4 6 0 0.711027 0.789904 -0.821267 5 6 0 0.618843 -0.605156 -0.941313 6 1 0 0.466517 1.530732 -1.588622 7 1 0 0.135134 -1.128984 -1.768391 8 8 0 2.146566 -2.321337 0.047593 9 8 0 2.274808 2.076152 0.654973 10 6 0 -0.796488 0.951395 1.366582 11 6 0 -1.151980 1.432949 0.125321 12 6 0 -0.915276 -1.268793 0.393139 13 6 0 -0.644550 -0.433086 1.524800 14 1 0 -0.634069 -2.333560 0.408193 15 1 0 -1.097473 2.511010 -0.097832 16 6 0 -2.041561 -0.859859 -0.483610 17 6 0 -2.032346 0.640948 -0.769826 18 1 0 -1.744734 0.820236 -1.839795 19 1 0 -3.079855 1.033385 -0.641762 20 1 0 -0.461414 1.635035 2.162789 21 1 0 -0.170141 -0.844778 2.425945 22 1 0 -2.037240 -1.438578 -1.443760 23 1 0 -2.998697 -1.128059 0.045647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411011 0.000000 3 C 2.282404 1.411144 0.000000 4 C 2.326972 2.357326 1.489372 0.000000 5 C 1.486881 2.356871 2.326786 1.403247 0.000000 6 H 3.326470 3.306671 2.231835 1.094278 2.237013 7 H 2.274035 3.363397 3.360068 2.216039 1.091983 8 O 1.220485 2.238685 3.411239 3.534899 2.501430 9 O 3.407347 2.236343 1.220038 2.505819 3.532671 10 C 3.652255 3.565770 2.913872 2.661835 3.122883 11 C 3.913785 3.961630 3.006052 2.186397 2.902998 12 C 2.712743 3.567843 3.622121 2.890999 2.138854 13 C 3.014698 3.309565 3.223936 2.972764 2.776236 14 H 2.695349 3.799726 4.217378 3.616197 2.525537 15 H 4.663118 4.477848 3.270217 2.599276 3.656186 16 C 3.809488 4.660798 4.371726 3.226836 2.711478 17 C 4.236962 4.727413 3.988928 2.747895 2.934448 18 H 4.359713 4.888113 4.085191 2.658774 2.902672 19 H 5.329329 5.775042 4.970816 3.802932 4.056466 20 H 4.267043 3.834762 3.124837 3.315637 3.977544 21 H 3.231611 3.375757 3.609704 3.740726 3.466748 22 H 3.997528 5.054783 4.870992 3.592576 2.828749 23 H 4.743148 5.570586 5.310282 4.265229 3.786042 6 7 8 9 10 6 H 0.000000 7 H 2.686302 0.000000 8 O 4.509788 2.960635 0.000000 9 O 2.932766 4.552339 4.441088 0.000000 10 C 3.265586 3.876075 4.594788 3.347287 0.000000 11 C 2.359385 3.436031 4.998111 3.526631 1.378042 12 C 3.697846 2.407305 3.256090 4.629670 2.427125 13 C 3.845055 3.455038 3.679396 3.946584 1.401752 14 H 4.486793 2.603881 2.803946 5.288481 3.425758 15 H 2.372650 4.190423 5.822071 3.482542 2.160440 16 C 3.636816 2.541867 4.467494 5.342993 2.872988 17 C 2.776051 2.971154 5.187158 4.758302 2.487562 18 H 2.336135 2.708959 5.345458 4.894682 3.346226 19 H 3.704141 4.035008 6.248587 5.607255 3.042028 20 H 3.865879 4.842503 5.189266 3.155155 1.101627 21 H 4.707986 4.215023 3.633719 4.200709 2.177338 22 H 3.886719 2.218208 4.528535 5.945735 3.892231 23 H 4.663445 3.620999 5.281823 6.200654 3.304350 11 12 13 14 15 11 C 0.000000 12 C 2.725282 0.000000 13 C 2.387073 1.432604 0.000000 14 H 3.812458 1.101378 2.204251 0.000000 15 H 1.102263 3.815909 3.392017 4.892920 0.000000 16 C 2.533598 1.484734 2.483443 2.224441 3.521773 17 C 1.484452 2.499488 2.888743 3.491504 2.196064 18 H 2.142067 3.168285 3.755226 4.029076 2.512389 19 H 2.113000 3.325123 3.574247 4.291921 2.531615 20 H 2.160786 3.430723 2.172025 4.342598 2.506454 21 H 3.383035 2.206199 1.098461 2.550103 4.300083 22 H 3.389892 2.159127 3.429716 2.489902 4.277140 23 H 3.158398 2.116885 2.865814 2.678831 4.108293 16 17 18 19 20 16 C 0.000000 17 C 1.527883 0.000000 18 H 2.179463 1.122363 0.000000 19 H 2.165050 1.125914 1.806450 0.000000 20 H 3.965449 3.472213 4.281528 3.883777 0.000000 21 H 3.459473 3.985993 4.842329 4.626528 2.510690 22 H 1.121080 2.186009 2.311848 2.800151 4.993748 23 H 1.126124 2.174447 2.987167 2.269572 4.307526 21 22 23 21 H 0.000000 22 H 4.337428 0.000000 23 H 3.707668 1.799766 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 -1.492302 1.148140 -0.221446 2 8 0 -2.203986 -0.006577 0.167252 3 6 0 -1.469662 -1.133849 -0.258607 4 6 0 -0.294053 -0.668350 -1.045679 5 6 0 -0.277326 0.732820 -0.971219 6 1 0 0.057432 -1.284015 -1.879261 7 1 0 0.240092 1.388263 -1.674852 8 8 0 -1.982858 2.219985 0.094920 9 8 0 -1.892954 -2.220189 0.100812 10 6 0 1.035178 -1.054097 1.228021 11 6 0 1.520322 -1.342804 -0.029072 12 6 0 1.098460 1.281748 0.571696 13 6 0 0.786791 0.286446 1.553833 14 1 0 0.752723 2.319270 0.702254 15 1 0 1.550056 -2.381437 -0.396963 16 6 0 2.315908 1.052772 -0.246732 17 6 0 2.421605 -0.393220 -0.728768 18 1 0 2.234531 -0.437984 -1.834525 19 1 0 3.476935 -0.747557 -0.560217 20 1 0 0.677877 -1.856108 1.893375 21 1 0 0.215617 0.546841 2.455261 22 1 0 2.355482 1.756788 -1.118292 23 1 0 3.208112 1.292560 0.397185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571218 0.8539341 0.6470962 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 468.2350526139 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999088 -0.039024 -0.000957 -0.017291 Ang= -4.89 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) = -0.461896071088E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002680538 0.001260386 -0.001933301 2 8 -0.002084006 -0.000525030 0.001530469 3 6 -0.000713289 -0.002207410 0.002956578 4 6 -0.000552714 0.010124288 -0.005592980 5 6 -0.002856480 -0.003146841 0.004084939 6 1 -0.001396127 -0.000922121 -0.000484782 7 1 0.003010441 -0.002457419 -0.000898066 8 8 -0.000050864 0.000147853 0.000618709 9 8 0.001696810 0.000118548 -0.001864412 10 6 0.007690748 -0.014962286 0.014782705 11 6 -0.000751071 0.005130554 -0.010817295 12 6 0.007025489 0.021878324 0.031245187 13 6 -0.005633983 -0.016407407 -0.027242244 14 1 -0.000631636 0.000915563 0.001189600 15 1 0.000723399 0.000641083 0.000602974 16 6 -0.000922358 0.004495106 -0.001490460 17 6 -0.005815078 -0.004015003 -0.004494178 18 1 -0.000189690 0.000151391 -0.000515387 19 1 -0.000437640 0.000136348 -0.000887324 20 1 -0.000413234 -0.000263280 0.000378940 21 1 -0.000599017 -0.000606287 -0.000622864 22 1 0.000534879 0.000505516 -0.000355763 23 1 -0.000315116 0.000008125 -0.000191044 ------------------------------------------------------------------- Cartesian Forces: Max 0.031245187 RMS 0.007144420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032122136 RMS 0.003297201 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 --- -0.08037 -0.00379 0.00200 0.00733 0.00941 Eigenvalues --- 0.01065 0.01308 0.01529 0.01761 0.01957 Eigenvalues --- 0.02228 0.02781 0.02974 0.03061 0.03165 Eigenvalues --- 0.03386 0.03448 0.03712 0.03910 0.03937 Eigenvalues --- 0.04103 0.04140 0.04377 0.04620 0.04766 Eigenvalues --- 0.06119 0.06407 0.06833 0.06895 0.07333 Eigenvalues --- 0.08840 0.09617 0.10225 0.10538 0.11455 Eigenvalues --- 0.13421 0.14889 0.16723 0.16984 0.23805 Eigenvalues --- 0.25563 0.29468 0.29729 0.31155 0.31832 Eigenvalues --- 0.32440 0.32588 0.34004 0.34432 0.35243 Eigenvalues --- 0.36502 0.36864 0.37188 0.38473 0.40134 Eigenvalues --- 0.40233 0.41087 0.44812 0.46383 0.58708 Eigenvalues --- 0.67383 1.18667 1.19498 Eigenvectors required to have negative eigenvalues: R9 R11 D22 D20 R7 1 -0.61301 -0.55330 -0.13297 -0.12941 0.12204 R17 D68 D12 D49 R12 1 0.10973 -0.10946 0.10737 0.10317 0.10175 RFO step: Lambda0=5.002495740D-06 Lambda=-6.75513711D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.08385779 RMS(Int)= 0.00302359 Iteration 2 RMS(Cart)= 0.00460095 RMS(Int)= 0.00105187 Iteration 3 RMS(Cart)= 0.00000883 RMS(Int)= 0.00105186 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66642 -0.00150 0.00000 0.00253 0.00302 2.66944 R2 2.80980 0.00040 0.00000 -0.01014 -0.00998 2.79981 R3 2.30638 -0.00005 0.00000 0.00042 0.00042 2.30681 R4 2.66668 -0.00070 0.00000 -0.01006 -0.00990 2.65678 R5 2.81450 0.00136 0.00000 0.01449 0.01412 2.82862 R6 2.30554 -0.00011 0.00000 0.00115 0.00115 2.30669 R7 2.65175 0.00335 0.00000 0.01248 0.01036 2.66211 R8 2.06789 0.00003 0.00000 -0.00175 -0.00175 2.06614 R9 4.13169 -0.00221 0.00000 -0.12361 -0.12412 4.00757 R10 2.06355 0.00053 0.00000 0.00068 0.00068 2.06422 R11 4.04185 0.00156 0.00000 0.11172 0.11095 4.15280 R12 2.60412 0.01487 0.00000 0.08004 0.08021 2.68434 R13 2.64893 -0.00532 0.00000 -0.01216 -0.01122 2.63770 R14 2.08177 -0.00002 0.00000 -0.00523 -0.00523 2.07655 R15 2.08298 0.00054 0.00000 -0.00247 -0.00247 2.08051 R16 2.80521 0.00385 0.00000 0.02556 0.02554 2.83075 R17 2.70723 -0.03212 0.00000 -0.14116 -0.14046 2.56677 R18 2.08130 -0.00103 0.00000 0.00285 0.00285 2.08415 R19 2.80574 0.00516 0.00000 0.02274 0.02348 2.82922 R20 2.07579 -0.00054 0.00000 0.00733 0.00733 2.08312 R21 2.88728 -0.00370 0.00000 -0.01486 -0.01382 2.87346 R22 2.11854 0.00005 0.00000 -0.00107 -0.00107 2.11747 R23 2.12807 0.00018 0.00000 0.00057 0.00057 2.12864 R24 2.12096 0.00047 0.00000 0.00188 0.00188 2.12283 R25 2.12767 0.00035 0.00000 -0.00052 -0.00052 2.12715 A1 1.89913 0.00028 0.00000 -0.00562 -0.00633 1.89280 A2 2.03148 -0.00056 0.00000 -0.00380 -0.00382 2.02766 A3 2.35244 0.00029 0.00000 0.01003 0.01005 2.36249 A4 1.88403 0.00045 0.00000 -0.00029 -0.00092 1.88311 A5 1.89711 0.00110 0.00000 0.01534 0.01410 1.91121 A6 2.02845 -0.00088 0.00000 -0.00012 0.00027 2.02873 A7 2.35723 -0.00022 0.00000 -0.01437 -0.01398 2.34325 A8 1.86863 -0.00214 0.00000 -0.02748 -0.02595 1.84268 A9 2.07174 0.00063 0.00000 0.00860 0.00691 2.07865 A10 1.88904 0.00183 0.00000 0.04948 0.04946 1.93850 A11 2.21228 0.00178 0.00000 0.00752 0.00777 2.22005 A12 1.84778 -0.00234 0.00000 -0.04134 -0.04467 1.80311 A13 1.48478 0.00054 0.00000 0.02006 0.02210 1.50688 A14 1.87122 0.00026 0.00000 0.01824 0.01706 1.88828 A15 2.14653 -0.00113 0.00000 -0.02317 -0.02300 2.12353 A16 1.66108 -0.00040 0.00000 -0.06838 -0.06482 1.59626 A17 2.17828 0.00053 0.00000 0.01633 0.01709 2.19537 A18 1.87781 -0.00073 0.00000 -0.00357 -0.00838 1.86943 A19 1.57679 0.00155 0.00000 0.03443 0.03471 1.61150 A20 2.06550 -0.00246 0.00000 -0.02142 -0.02192 2.04359 A21 2.10903 0.00159 0.00000 -0.00174 -0.00157 2.10746 A22 2.09253 0.00097 0.00000 0.02584 0.02603 2.11855 A23 1.63823 -0.00265 0.00000 -0.02326 -0.02392 1.61431 A24 1.72933 -0.00124 0.00000 -0.01705 -0.01588 1.71345 A25 1.65826 0.00338 0.00000 0.04739 0.04668 1.70494 A26 2.10758 0.00286 0.00000 0.01164 0.01164 2.11922 A27 2.10564 -0.00261 0.00000 -0.00756 -0.00794 2.09770 A28 2.01425 -0.00007 0.00000 -0.00617 -0.00563 2.00862 A29 1.74803 0.00227 0.00000 -0.00055 -0.00055 1.74748 A30 1.69648 -0.00003 0.00000 0.03504 0.03654 1.73303 A31 1.66113 -0.00165 0.00000 -0.03578 -0.03667 1.62446 A32 2.10007 -0.00328 0.00000 -0.06340 -0.06342 2.03665 A33 2.03661 0.00345 0.00000 0.02128 0.02092 2.05752 A34 2.05785 -0.00042 0.00000 0.04341 0.04403 2.10188 A35 2.05614 0.00524 0.00000 0.02227 0.02235 2.07850 A36 2.10549 -0.00164 0.00000 -0.01962 -0.01972 2.08578 A37 2.10717 -0.00343 0.00000 -0.00254 -0.00254 2.10463 A38 1.95691 0.00301 0.00000 -0.01233 -0.01266 1.94425 A39 1.93975 0.00016 0.00000 0.01421 0.01444 1.95419 A40 1.87719 -0.00173 0.00000 -0.00755 -0.00762 1.86957 A41 1.92475 -0.00177 0.00000 -0.01155 -0.01205 1.91270 A42 1.90404 -0.00044 0.00000 0.01212 0.01285 1.91689 A43 1.85756 0.00063 0.00000 0.00635 0.00634 1.86390 A44 1.99840 -0.00569 0.00000 -0.01273 -0.01298 1.98542 A45 1.91523 0.00056 0.00000 -0.00873 -0.00878 1.90645 A46 1.87256 0.00323 0.00000 0.01650 0.01678 1.88935 A47 1.91457 0.00310 0.00000 0.01015 0.00973 1.92430 A48 1.89173 0.00022 0.00000 0.00278 0.00331 1.89504 A49 1.86624 -0.00119 0.00000 -0.00755 -0.00757 1.85867 D1 0.03756 -0.00052 0.00000 -0.06055 -0.05897 -0.02141 D2 -3.11891 0.00038 0.00000 -0.02602 -0.02457 3.13971 D3 0.02168 0.00084 0.00000 0.06403 0.06326 0.08494 D4 2.74428 0.00026 0.00000 0.09554 0.09488 2.83916 D5 -1.90213 0.00171 0.00000 0.08886 0.09248 -1.80964 D6 -3.10114 -0.00028 0.00000 0.02067 0.01955 -3.08159 D7 -0.37854 -0.00086 0.00000 0.05218 0.05117 -0.32737 D8 1.25824 0.00059 0.00000 0.04550 0.04877 1.30701 D9 -0.08010 -0.00004 0.00000 0.03466 0.03368 -0.04642 D10 3.03593 0.00031 0.00000 0.06220 0.06074 3.09667 D11 0.09398 0.00043 0.00000 0.00408 0.00431 0.09829 D12 -2.55625 -0.00051 0.00000 0.02210 0.02149 -2.53477 D13 2.07881 -0.00245 0.00000 -0.03361 -0.03767 2.04114 D14 -3.01514 -0.00001 0.00000 -0.03137 -0.03004 -3.04518 D15 0.61781 -0.00095 0.00000 -0.01335 -0.01287 0.60495 D16 -1.03031 -0.00289 0.00000 -0.06905 -0.07202 -1.10234 D17 -0.06864 -0.00070 0.00000 -0.03987 -0.03964 -0.10829 D18 -2.78162 0.00039 0.00000 -0.06014 -0.06075 -2.84237 D19 1.70069 -0.00132 0.00000 -0.11048 -0.10862 1.59207 D20 2.53016 -0.00023 0.00000 -0.06073 -0.06032 2.46984 D21 -0.18282 0.00086 0.00000 -0.08100 -0.08142 -0.26424 D22 -1.98369 -0.00085 0.00000 -0.13134 -0.12929 -2.11299 D23 -2.08121 -0.00070 0.00000 -0.06417 -0.06401 -2.14522 D24 1.48900 0.00039 0.00000 -0.08444 -0.08511 1.40389 D25 -0.31188 -0.00132 0.00000 -0.13479 -0.13299 -0.44486 D26 -0.71497 -0.00223 0.00000 0.13317 0.13359 -0.58138 D27 1.41424 -0.00012 0.00000 0.13672 0.13784 1.55209 D28 -2.83116 0.00034 0.00000 0.13791 0.13940 -2.69176 D29 1.28362 -0.00499 0.00000 0.10414 0.10303 1.38664 D30 -2.87035 -0.00288 0.00000 0.10768 0.10728 -2.76307 D31 -0.83257 -0.00242 0.00000 0.10887 0.10884 -0.72373 D32 -2.78541 -0.00322 0.00000 0.11347 0.11246 -2.67295 D33 -0.65619 -0.00111 0.00000 0.11701 0.11671 -0.53948 D34 1.38159 -0.00065 0.00000 0.11820 0.11827 1.49986 D35 1.21084 -0.00277 0.00000 0.09758 0.09805 1.30889 D36 -0.92999 0.00008 0.00000 0.15399 0.15417 -0.77581 D37 -3.00728 0.00084 0.00000 0.11048 0.11061 -2.89667 D38 -0.70732 -0.00275 0.00000 0.10412 0.10425 -0.60307 D39 -2.84814 0.00010 0.00000 0.16053 0.16036 -2.68777 D40 1.35775 0.00086 0.00000 0.11701 0.11681 1.47456 D41 -2.92250 -0.00376 0.00000 0.07359 0.07367 -2.84883 D42 1.21986 -0.00091 0.00000 0.13000 0.12979 1.34965 D43 -0.85744 -0.00015 0.00000 0.08649 0.08623 -0.77121 D44 -1.14090 -0.00225 0.00000 -0.06453 -0.06348 -1.20439 D45 -2.93794 0.00028 0.00000 -0.03221 -0.03184 -2.96977 D46 0.57214 -0.00030 0.00000 -0.02428 -0.02454 0.54760 D47 1.80849 -0.00151 0.00000 -0.04591 -0.04528 1.76321 D48 0.01146 0.00102 0.00000 -0.01360 -0.01363 -0.00217 D49 -2.76165 0.00044 0.00000 -0.00566 -0.00634 -2.76798 D50 -0.03763 0.00004 0.00000 -0.00104 -0.00121 -0.03885 D51 2.92389 0.00081 0.00000 -0.00050 -0.00082 2.92306 D52 -2.98890 -0.00077 0.00000 -0.01641 -0.01636 -3.00527 D53 -0.02738 0.00000 0.00000 -0.01587 -0.01597 -0.04336 D54 1.30412 0.00096 0.00000 0.06579 0.06422 1.36834 D55 -0.85742 0.00062 0.00000 0.06864 0.06764 -0.78978 D56 -2.87897 -0.00004 0.00000 0.07305 0.07205 -2.80692 D57 -0.39762 0.00245 0.00000 0.06550 0.06550 -0.33211 D58 -2.55916 0.00211 0.00000 0.06835 0.06893 -2.49023 D59 1.70248 0.00145 0.00000 0.07275 0.07333 1.77581 D60 3.09376 0.00127 0.00000 0.06940 0.06881 -3.12062 D61 0.93221 0.00093 0.00000 0.07225 0.07224 1.00445 D62 -1.08933 0.00027 0.00000 0.07665 0.07664 -1.01269 D63 1.11738 0.00088 0.00000 -0.05497 -0.05617 1.06122 D64 -1.84395 -0.00009 0.00000 -0.05367 -0.05475 -1.89870 D65 2.94325 0.00121 0.00000 -0.03445 -0.03430 2.90895 D66 -0.01809 0.00025 0.00000 -0.03315 -0.03288 -0.05097 D67 -0.64724 0.00057 0.00000 -0.01936 -0.01911 -0.66635 D68 2.67460 -0.00040 0.00000 -0.01806 -0.01769 2.65692 D69 -1.04888 -0.00088 0.00000 0.07411 0.07577 -0.97311 D70 1.11428 -0.00084 0.00000 0.06054 0.06139 1.17567 D71 3.14111 -0.00102 0.00000 0.07145 0.07236 -3.06971 D72 0.76806 0.00157 0.00000 0.05880 0.05920 0.82727 D73 2.93123 0.00161 0.00000 0.04522 0.04482 2.97605 D74 -1.32512 0.00144 0.00000 0.05614 0.05579 -1.26934 D75 -2.81126 0.00015 0.00000 0.04534 0.04641 -2.76485 D76 -0.64809 0.00019 0.00000 0.03177 0.03203 -0.61606 D77 1.37874 0.00002 0.00000 0.04269 0.04300 1.42174 D78 -0.25746 0.00203 0.00000 -0.05447 -0.05405 -0.31151 D79 1.90444 0.00102 0.00000 -0.06740 -0.06755 1.83689 D80 -2.34688 0.00142 0.00000 -0.06928 -0.06936 -2.41624 D81 -2.42898 0.00094 0.00000 -0.05539 -0.05484 -2.48382 D82 -0.26708 -0.00007 0.00000 -0.06832 -0.06834 -0.33542 D83 1.76478 0.00034 0.00000 -0.07020 -0.07015 1.69463 D84 1.81999 0.00146 0.00000 -0.06357 -0.06305 1.75694 D85 -2.30129 0.00044 0.00000 -0.07650 -0.07656 -2.37785 D86 -0.26943 0.00085 0.00000 -0.07839 -0.07837 -0.34780 Item Value Threshold Converged? Maximum Force 0.032122 0.000450 NO RMS Force 0.003297 0.000300 NO Maximum Displacement 0.353073 0.001800 NO RMS Displacement 0.084225 0.001200 NO Predicted change in Energy=-4.713099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687537 -1.189154 -0.256687 2 8 0 2.405547 -0.216710 0.474257 3 6 0 1.824904 1.036570 0.212114 4 6 0 0.718308 0.876358 -0.783031 5 6 0 0.590148 -0.511756 -0.986071 6 1 0 0.540954 1.670412 -1.513405 7 1 0 0.077115 -0.990139 -1.823420 8 8 0 2.070347 -2.342321 -0.139245 9 8 0 2.301642 1.987895 0.810180 10 6 0 -0.774241 0.955682 1.348477 11 6 0 -1.149863 1.421028 0.060008 12 6 0 -0.896260 -1.241966 0.458462 13 6 0 -0.630246 -0.423350 1.509186 14 1 0 -0.558899 -2.288182 0.547746 15 1 0 -1.128820 2.492569 -0.191916 16 6 0 -2.049873 -0.890333 -0.428676 17 6 0 -2.020472 0.578478 -0.820935 18 1 0 -1.685489 0.689554 -1.887413 19 1 0 -3.069395 0.983916 -0.771551 20 1 0 -0.450017 1.659547 2.127547 21 1 0 -0.144943 -0.816340 2.417588 22 1 0 -2.077628 -1.525172 -1.351587 23 1 0 -2.991516 -1.113061 0.147985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412608 0.000000 3 C 2.278703 1.405907 0.000000 4 C 2.341534 2.371148 1.496842 0.000000 5 C 1.481598 2.348464 2.314645 1.408727 0.000000 6 H 3.327328 3.314926 2.242253 1.093354 2.245520 7 H 2.255597 3.361414 3.362397 2.230997 1.092340 8 O 1.220709 2.237625 3.405965 3.549981 2.501814 9 O 3.407194 2.232471 1.220649 2.506149 3.521930 10 C 3.638300 3.499974 2.837855 2.603328 3.076531 11 C 3.868356 3.936334 3.003362 2.120717 2.803136 12 C 2.681462 3.457358 3.557688 2.938610 2.197565 13 C 3.012786 3.214003 3.137120 2.960084 2.779115 14 H 2.627061 3.617228 4.104770 3.662859 2.613157 15 H 4.635854 4.502858 3.317779 2.524566 3.551267 16 C 3.753280 4.595631 4.374639 3.302967 2.724651 17 C 4.146351 4.679689 4.007986 2.755192 2.833940 18 H 4.191195 4.809924 4.105033 2.651942 2.726552 19 H 5.255066 5.741823 4.992448 3.789247 3.959205 20 H 4.285885 3.795781 3.038462 3.232620 3.935875 21 H 3.263238 3.262068 3.489654 3.722148 3.495429 22 H 3.935503 5.014442 4.923153 3.729324 2.877089 23 H 4.697137 5.480710 5.274744 4.311308 3.804730 6 7 8 9 10 6 H 0.000000 7 H 2.718416 0.000000 8 O 4.508812 2.939016 0.000000 9 O 2.932553 4.555553 4.439109 0.000000 10 C 3.229697 3.817323 4.602372 3.288812 0.000000 11 C 2.323076 3.296437 4.957040 3.577287 1.420490 12 C 3.799446 2.493564 3.220061 4.558760 2.374167 13 C 3.858964 3.453675 3.700402 3.859881 1.395813 14 H 4.596573 2.777023 2.718055 5.151350 3.348163 15 H 2.282634 4.030551 5.797724 3.609288 2.204667 16 C 3.800847 2.545457 4.378157 5.362337 2.862391 17 C 2.869275 2.804533 5.072530 4.829872 2.530162 18 H 2.461506 2.435618 5.133679 4.985972 3.372266 19 H 3.749166 3.860550 6.154723 5.688400 3.124588 20 H 3.773417 4.786319 5.244572 3.068371 1.098862 21 H 4.701818 4.250372 3.711269 4.053798 2.163118 22 H 4.134599 2.269758 4.398090 6.016052 3.891503 23 H 4.794401 3.649390 5.216899 6.170248 3.261470 11 12 13 14 15 11 C 0.000000 12 C 2.704554 0.000000 13 C 2.402467 1.358277 0.000000 14 H 3.787527 1.102884 2.099299 0.000000 15 H 1.100959 3.797871 3.412464 4.871087 0.000000 16 C 2.528086 1.497158 2.447187 2.265036 3.514032 17 C 1.497969 2.492935 2.892378 3.496744 2.203283 18 H 2.148115 3.139551 3.726792 4.008256 2.536820 19 H 2.137092 3.345145 3.623757 4.330100 2.525439 20 H 2.195767 3.376944 2.180209 4.253492 2.556288 21 H 3.402038 2.140983 1.102340 2.415365 4.327402 22 H 3.396092 2.179934 3.390125 2.548762 4.288043 23 H 3.133852 2.122053 2.811435 2.730997 4.072559 16 17 18 19 20 16 C 0.000000 17 C 1.520571 0.000000 18 H 2.180993 1.123355 0.000000 19 H 2.160971 1.125637 1.801941 0.000000 20 H 3.949140 3.511208 4.311285 3.965147 0.000000 21 H 3.425704 3.993889 4.813941 4.686571 2.511416 22 H 1.120516 2.170299 2.312118 2.759632 4.989582 23 H 1.126427 2.177851 3.016284 2.291053 4.250322 21 22 23 21 H 0.000000 22 H 4.294693 0.000000 23 H 3.652686 1.803814 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 -1.419385 1.192526 -0.266393 2 8 0 -2.157086 0.082142 0.200840 3 6 0 -1.498236 -1.084441 -0.225277 4 6 0 -0.312585 -0.712314 -1.059716 5 6 0 -0.229429 0.692408 -0.993729 6 1 0 -0.032348 -1.352313 -1.900721 7 1 0 0.336731 1.331465 -1.675107 8 8 0 -1.863490 2.293012 0.019671 9 8 0 -1.984598 -2.142818 0.139791 10 6 0 0.977983 -1.143276 1.159749 11 6 0 1.492216 -1.351628 -0.147899 12 6 0 1.081896 1.183616 0.699915 13 6 0 0.757129 0.177693 1.552887 14 1 0 0.690471 2.185506 0.943545 15 1 0 1.543383 -2.358226 -0.590901 16 6 0 2.327582 1.034254 -0.117055 17 6 0 2.401516 -0.336869 -0.770272 18 1 0 2.172249 -0.257946 -1.867147 19 1 0 3.458696 -0.715251 -0.691172 20 1 0 0.615283 -1.987826 1.761979 21 1 0 0.172328 0.382248 2.464654 22 1 0 2.411873 1.829403 -0.902032 23 1 0 3.200598 1.172426 0.581221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590080 0.8670910 0.6582532 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 469.6760771881 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.011951 0.003247 0.013569 Ang= -2.11 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) = -0.424439978969E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 -0.001451028 0.002286266 0.002904933 2 8 0.000012085 0.000236268 -0.000352051 3 6 0.000675538 0.003749348 0.001167433 4 6 0.000099710 -0.003922346 -0.001748597 5 6 0.001652400 -0.003425918 -0.003452199 6 1 -0.000425003 -0.000523524 -0.001552015 7 1 0.001388399 -0.000658489 0.000428231 8 8 0.000651383 0.000098645 -0.000601573 9 8 0.000699586 0.000064842 -0.000841191 10 6 -0.010151591 0.012916519 -0.023850351 11 6 0.005729205 -0.011089456 0.022422964 12 6 -0.014965637 -0.027146568 -0.028424449 13 6 0.012250010 0.026708774 0.034455732 14 1 -0.003733087 -0.003094757 -0.007774183 15 1 -0.000200613 0.000441328 0.003535300 16 6 0.005398734 -0.002303802 -0.000579064 17 6 -0.000308818 0.004931040 0.002788508 18 1 0.000047363 -0.000091679 0.000130144 19 1 0.000603938 0.000792035 0.000439584 20 1 -0.000269767 0.000080254 -0.000490713 21 1 0.000668260 0.000711216 0.001306565 22 1 0.001410372 -0.001055130 0.000843842 23 1 0.000218562 0.000295135 -0.000756851 ------------------------------------------------------------------- Cartesian Forces: Max 0.034455732 RMS 0.008987301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041704160 RMS 0.004271000 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 --- -0.08022 -0.00863 0.00266 0.00686 0.00965 Eigenvalues --- 0.01062 0.01309 0.01521 0.01749 0.01938 Eigenvalues --- 0.02225 0.02785 0.03004 0.03066 0.03197 Eigenvalues --- 0.03431 0.03468 0.03707 0.03895 0.03932 Eigenvalues --- 0.04121 0.04229 0.04393 0.04638 0.04769 Eigenvalues --- 0.06138 0.06392 0.06835 0.06901 0.07337 Eigenvalues --- 0.08860 0.09655 0.10298 0.10611 0.11474 Eigenvalues --- 0.13394 0.14875 0.16757 0.16976 0.23808 Eigenvalues --- 0.25565 0.29496 0.29765 0.31836 0.32436 Eigenvalues --- 0.32574 0.33092 0.34230 0.35102 0.35692 Eigenvalues --- 0.36494 0.36870 0.37181 0.40040 0.40180 Eigenvalues --- 0.40489 0.41106 0.44902 0.46434 0.58641 Eigenvalues --- 0.67439 1.18668 1.19495 Eigenvectors required to have negative eigenvalues: R9 R11 D22 D20 R7 1 0.61183 0.55196 0.13693 0.13053 -0.12137 R17 D68 D12 D49 D67 1 -0.11273 0.10942 -0.10668 -0.10269 0.10115 RFO step: Lambda0=2.649565398D-07 Lambda=-9.77548169D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07279026 RMS(Int)= 0.00271471 Iteration 2 RMS(Cart)= 0.00335602 RMS(Int)= 0.00057066 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00057065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66944 0.00120 0.00000 0.00494 0.00504 2.67449 R2 2.79981 -0.00013 0.00000 -0.00751 -0.00756 2.79226 R3 2.30681 0.00005 0.00000 0.00156 0.00156 2.30836 R4 2.65678 0.00007 0.00000 -0.00374 -0.00359 2.65319 R5 2.82862 0.00048 0.00000 0.00677 0.00676 2.83538 R6 2.30669 -0.00009 0.00000 -0.00029 -0.00029 2.30640 R7 2.66211 0.00148 0.00000 0.00678 0.00652 2.66863 R8 2.06614 0.00073 0.00000 0.00589 0.00589 2.07203 R9 4.00757 0.00370 0.00000 -0.03694 -0.03747 3.97010 R10 2.06422 -0.00069 0.00000 -0.00730 -0.00730 2.05692 R11 4.15280 0.00051 0.00000 0.07075 0.07105 4.22384 R12 2.68434 -0.02222 0.00000 -0.08674 -0.08636 2.59798 R13 2.63770 0.00187 0.00000 -0.00628 -0.00603 2.63167 R14 2.07655 -0.00038 0.00000 0.00621 0.00621 2.08276 R15 2.08051 -0.00038 0.00000 0.00786 0.00786 2.08837 R16 2.83075 -0.00023 0.00000 -0.00259 -0.00271 2.82804 R17 2.56677 0.04170 0.00000 0.15580 0.15564 2.72241 R18 2.08415 0.00116 0.00000 -0.00679 -0.00679 2.07736 R19 2.82922 -0.00703 0.00000 -0.02367 -0.02345 2.80577 R20 2.08312 0.00112 0.00000 -0.00560 -0.00560 2.07752 R21 2.87346 0.00310 0.00000 0.00481 0.00466 2.87812 R22 2.11747 -0.00013 0.00000 -0.00004 -0.00004 2.11743 R23 2.12864 -0.00063 0.00000 0.00003 0.00003 2.12866 R24 2.12283 -0.00012 0.00000 0.00256 0.00256 2.12540 R25 2.12715 -0.00026 0.00000 -0.00414 -0.00414 2.12300 A1 1.89280 0.00058 0.00000 0.00732 0.00651 1.89931 A2 2.02766 -0.00044 0.00000 -0.00743 -0.00702 2.02064 A3 2.36249 -0.00013 0.00000 0.00017 0.00057 2.36306 A4 1.88311 0.00089 0.00000 0.00146 0.00060 1.88371 A5 1.91121 -0.00171 0.00000 -0.00769 -0.00870 1.90251 A6 2.02873 0.00081 0.00000 0.00663 0.00666 2.03538 A7 2.34325 0.00090 0.00000 0.00099 0.00098 2.34423 A8 1.84268 0.00207 0.00000 0.00968 0.01000 1.85268 A9 2.07865 -0.00048 0.00000 -0.02271 -0.02345 2.05520 A10 1.93850 -0.00297 0.00000 -0.00272 -0.00239 1.93611 A11 2.22005 -0.00209 0.00000 -0.01107 -0.01142 2.20863 A12 1.80311 0.00199 0.00000 -0.02324 -0.02473 1.77837 A13 1.50688 0.00115 0.00000 0.06207 0.06326 1.57014 A14 1.88828 -0.00173 0.00000 -0.01263 -0.01349 1.87480 A15 2.12353 0.00131 0.00000 0.01998 0.01995 2.14348 A16 1.59626 0.00190 0.00000 -0.04614 -0.04522 1.55104 A17 2.19537 0.00041 0.00000 0.01019 0.01013 2.20550 A18 1.86943 0.00025 0.00000 -0.00894 -0.01055 1.85888 A19 1.61150 -0.00167 0.00000 0.00939 0.00974 1.62124 A20 2.04359 0.00538 0.00000 0.03354 0.03348 2.07706 A21 2.10746 -0.00306 0.00000 -0.00935 -0.00933 2.09813 A22 2.11855 -0.00226 0.00000 -0.02403 -0.02407 2.09448 A23 1.61431 0.00411 0.00000 0.00840 0.00828 1.62259 A24 1.71345 0.00109 0.00000 0.02693 0.02803 1.74148 A25 1.70494 -0.00450 0.00000 -0.01009 -0.01119 1.69375 A26 2.11922 -0.00474 0.00000 -0.03760 -0.03787 2.08135 A27 2.09770 0.00463 0.00000 0.03328 0.03313 2.13083 A28 2.00862 -0.00020 0.00000 -0.00476 -0.00437 2.00426 A29 1.74748 -0.00285 0.00000 -0.00891 -0.00919 1.73829 A30 1.73303 -0.00061 0.00000 -0.03016 -0.03041 1.70262 A31 1.62446 0.00104 0.00000 -0.01135 -0.01253 1.61193 A32 2.03665 0.00597 0.00000 0.09900 0.09946 2.13612 A33 2.05752 -0.00329 0.00000 -0.03228 -0.03299 2.02453 A34 2.10188 -0.00178 0.00000 -0.04700 -0.04747 2.05441 A35 2.07850 -0.00769 0.00000 -0.04492 -0.04540 2.03310 A36 2.08578 0.00264 0.00000 0.03274 0.03287 2.11864 A37 2.10463 0.00498 0.00000 0.01270 0.01299 2.11762 A38 1.94425 -0.00198 0.00000 0.00080 -0.00096 1.94329 A39 1.95419 -0.00154 0.00000 -0.02171 -0.02118 1.93301 A40 1.86957 0.00182 0.00000 0.00923 0.00977 1.87933 A41 1.91270 0.00332 0.00000 0.02096 0.02177 1.93447 A42 1.91689 -0.00139 0.00000 -0.01727 -0.01699 1.89990 A43 1.86390 -0.00025 0.00000 0.00751 0.00734 1.87124 A44 1.98542 0.00396 0.00000 -0.01665 -0.01895 1.96647 A45 1.90645 -0.00065 0.00000 -0.00107 -0.00066 1.90580 A46 1.88935 -0.00241 0.00000 0.00707 0.00776 1.89711 A47 1.92430 -0.00211 0.00000 -0.01222 -0.01191 1.91239 A48 1.89504 0.00033 0.00000 0.02950 0.03041 1.92544 A49 1.85867 0.00068 0.00000 -0.00536 -0.00560 1.85307 D1 -0.02141 -0.00008 0.00000 -0.07766 -0.07792 -0.09932 D2 3.13971 -0.00090 0.00000 -0.08029 -0.08048 3.05923 D3 0.08494 -0.00055 0.00000 0.06301 0.06287 0.14781 D4 2.83916 -0.00056 0.00000 0.10688 0.10703 2.94619 D5 -1.80964 -0.00126 0.00000 0.09062 0.09073 -1.71892 D6 -3.08159 0.00048 0.00000 0.06628 0.06605 -3.01553 D7 -0.32737 0.00047 0.00000 0.11016 0.11022 -0.21715 D8 1.30701 -0.00022 0.00000 0.09390 0.09391 1.40093 D9 -0.04642 0.00058 0.00000 0.06367 0.06302 0.01660 D10 3.09667 0.00111 0.00000 0.10460 0.10396 -3.08255 D11 0.09829 -0.00081 0.00000 -0.02367 -0.02326 0.07503 D12 -2.53477 0.00061 0.00000 0.01761 0.01748 -2.51729 D13 2.04114 0.00124 0.00000 -0.04684 -0.04788 1.99326 D14 -3.04518 -0.00147 0.00000 -0.07491 -0.07443 -3.11961 D15 0.60495 -0.00004 0.00000 -0.03364 -0.03369 0.57126 D16 -1.10234 0.00059 0.00000 -0.09809 -0.09904 -1.20138 D17 -0.10829 0.00075 0.00000 -0.02359 -0.02370 -0.13198 D18 -2.84237 0.00053 0.00000 -0.07215 -0.07234 -2.91470 D19 1.59207 0.00234 0.00000 -0.08260 -0.08183 1.51024 D20 2.46984 -0.00003 0.00000 -0.07304 -0.07292 2.39692 D21 -0.26424 -0.00025 0.00000 -0.12160 -0.12156 -0.38580 D22 -2.11299 0.00156 0.00000 -0.13206 -0.13105 -2.24404 D23 -2.14522 0.00236 0.00000 -0.01445 -0.01435 -2.15957 D24 1.40389 0.00215 0.00000 -0.06302 -0.06299 1.34090 D25 -0.44486 0.00395 0.00000 -0.07347 -0.07248 -0.51734 D26 -0.58138 0.00216 0.00000 0.09437 0.09475 -0.48663 D27 1.55209 -0.00171 0.00000 0.06149 0.06200 1.61408 D28 -2.69176 -0.00271 0.00000 0.06028 0.06106 -2.63070 D29 1.38664 0.00432 0.00000 0.09235 0.09263 1.47927 D30 -2.76307 0.00045 0.00000 0.05947 0.05988 -2.70320 D31 -0.72373 -0.00055 0.00000 0.05827 0.05893 -0.66480 D32 -2.67295 0.00264 0.00000 0.09404 0.09385 -2.57910 D33 -0.53948 -0.00123 0.00000 0.06116 0.06110 -0.47838 D34 1.49986 -0.00223 0.00000 0.05996 0.06016 1.56002 D35 1.30889 0.00076 0.00000 0.05777 0.05785 1.36674 D36 -0.77581 -0.00453 0.00000 -0.03523 -0.03531 -0.81112 D37 -2.89667 -0.00284 0.00000 0.02049 0.01990 -2.87677 D38 -0.60307 0.00192 0.00000 0.08781 0.08759 -0.51548 D39 -2.68777 -0.00338 0.00000 -0.00520 -0.00557 -2.69334 D40 1.47456 -0.00169 0.00000 0.05052 0.04964 1.52420 D41 -2.84883 0.00211 0.00000 0.07538 0.07563 -2.77321 D42 1.34965 -0.00319 0.00000 -0.01763 -0.01753 1.33211 D43 -0.77121 -0.00149 0.00000 0.03809 0.03767 -0.73353 D44 -1.20439 0.00182 0.00000 -0.01446 -0.01334 -1.21773 D45 -2.96977 -0.00128 0.00000 -0.04543 -0.04464 -3.01442 D46 0.54760 -0.00027 0.00000 -0.01617 -0.01614 0.53147 D47 1.76321 0.00193 0.00000 -0.01581 -0.01524 1.74797 D48 -0.00217 -0.00117 0.00000 -0.04678 -0.04654 -0.04872 D49 -2.76798 -0.00016 0.00000 -0.01753 -0.01804 -2.78602 D50 -0.03885 0.00002 0.00000 -0.01565 -0.01584 -0.05469 D51 2.92306 0.00010 0.00000 -0.01113 -0.01183 2.91123 D52 -3.00527 -0.00002 0.00000 -0.01589 -0.01550 -3.02076 D53 -0.04336 0.00007 0.00000 -0.01138 -0.01148 -0.05484 D54 1.36834 0.00025 0.00000 0.08689 0.08605 1.45439 D55 -0.78978 0.00068 0.00000 0.11550 0.11499 -0.67479 D56 -2.80692 0.00153 0.00000 0.11858 0.11776 -2.68916 D57 -0.33211 -0.00284 0.00000 0.07605 0.07620 -0.25591 D58 -2.49023 -0.00242 0.00000 0.10467 0.10515 -2.38509 D59 1.77581 -0.00157 0.00000 0.10775 0.10791 1.88373 D60 -3.12062 -0.00087 0.00000 0.11103 0.11094 -3.00967 D61 1.00445 -0.00044 0.00000 0.13964 0.13989 1.14434 D62 -1.01269 0.00041 0.00000 0.14272 0.14265 -0.87004 D63 1.06122 -0.00014 0.00000 -0.02921 -0.02994 1.03128 D64 -1.89870 0.00004 0.00000 -0.03581 -0.03605 -1.93475 D65 2.90895 -0.00052 0.00000 -0.03698 -0.03854 2.87041 D66 -0.05097 -0.00034 0.00000 -0.04357 -0.04466 -0.09562 D67 -0.66635 0.00113 0.00000 -0.00247 -0.00238 -0.66873 D68 2.65692 0.00131 0.00000 -0.00906 -0.00850 2.64842 D69 -0.97311 -0.00134 0.00000 0.09009 0.09023 -0.88289 D70 1.17567 0.00040 0.00000 0.10211 0.10235 1.27802 D71 -3.06971 0.00036 0.00000 0.10490 0.10540 -2.96431 D72 0.82727 -0.00461 0.00000 0.06780 0.06783 0.89509 D73 2.97605 -0.00287 0.00000 0.07983 0.07996 3.05600 D74 -1.26934 -0.00291 0.00000 0.08261 0.08300 -1.18633 D75 -2.76485 -0.00093 0.00000 0.14127 0.14012 -2.62472 D76 -0.61606 0.00081 0.00000 0.15330 0.15225 -0.46381 D77 1.42174 0.00077 0.00000 0.15608 0.15530 1.57704 D78 -0.31151 -0.00089 0.00000 -0.11450 -0.11451 -0.42601 D79 1.83689 -0.00049 0.00000 -0.13738 -0.13745 1.69943 D80 -2.41624 -0.00064 0.00000 -0.13360 -0.13343 -2.54967 D81 -2.48382 0.00008 0.00000 -0.10230 -0.10228 -2.58610 D82 -0.33542 0.00049 0.00000 -0.12518 -0.12522 -0.46065 D83 1.69463 0.00033 0.00000 -0.12140 -0.12120 1.57343 D84 1.75694 -0.00076 0.00000 -0.11362 -0.11383 1.64311 D85 -2.37785 -0.00035 0.00000 -0.13650 -0.13677 -2.51462 D86 -0.34780 -0.00051 0.00000 -0.13272 -0.13275 -0.48054 Item Value Threshold Converged? Maximum Force 0.041704 0.000450 NO RMS Force 0.004271 0.000300 NO Maximum Displacement 0.319165 0.001800 NO RMS Displacement 0.073097 0.001200 NO Predicted change in Energy=-8.117622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648501 -1.184683 -0.332384 2 8 0 2.321704 -0.273803 0.516205 3 6 0 1.796299 1.006505 0.279552 4 6 0 0.716354 0.907507 -0.757355 5 6 0 0.564671 -0.468485 -1.036423 6 1 0 0.617136 1.733396 -1.471717 7 1 0 0.017503 -0.901065 -1.872044 8 8 0 2.058080 -2.335248 -0.308140 9 8 0 2.312437 1.930381 0.887553 10 6 0 -0.790842 0.985256 1.322339 11 6 0 -1.156775 1.392333 0.061216 12 6 0 -0.880963 -1.266394 0.470039 13 6 0 -0.603575 -0.373087 1.565711 14 1 0 -0.537975 -2.310763 0.460405 15 1 0 -1.188543 2.472620 -0.169561 16 6 0 -2.049990 -0.915842 -0.375521 17 6 0 -1.981018 0.531688 -0.844066 18 1 0 -1.552500 0.571335 -1.883189 19 1 0 -3.013640 0.968556 -0.914540 20 1 0 -0.488355 1.727553 2.078798 21 1 0 -0.110071 -0.727986 2.481750 22 1 0 -2.132302 -1.613763 -1.248242 23 1 0 -2.977291 -1.052491 0.249226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415277 0.000000 3 C 2.279827 1.404009 0.000000 4 C 2.329540 2.365290 1.500419 0.000000 5 C 1.477599 2.352811 2.329011 1.412176 0.000000 6 H 3.298027 3.299430 2.232877 1.096472 2.245109 7 H 2.260785 3.377356 3.381169 2.236483 1.088477 8 O 1.221533 2.235755 3.403119 3.538006 2.499094 9 O 3.410671 2.235265 1.220496 2.509875 3.537079 10 C 3.660210 3.452973 2.789472 2.569594 3.084564 11 C 3.829557 3.883663 2.986165 2.100887 2.762396 12 C 2.654948 3.353274 3.517114 2.963742 2.235161 13 C 3.055045 3.109433 3.052355 2.962899 2.853945 14 H 2.584038 3.511422 4.060272 3.662450 2.617309 15 H 4.631544 4.509429 3.355664 2.534505 3.532041 16 C 3.708501 4.507671 4.349537 3.335125 2.733747 17 C 4.047364 4.583947 3.969394 2.724807 2.741875 18 H 3.966737 4.634739 4.010146 2.555036 2.506123 19 H 5.168260 5.661836 4.956088 3.733803 3.858011 20 H 4.342934 3.787289 2.996138 3.188662 3.954244 21 H 3.349702 3.159617 3.390042 3.721508 3.591679 22 H 3.913742 4.974629 4.963251 3.835702 2.937719 23 H 4.664086 5.362554 5.198802 4.300908 3.813063 6 7 8 9 10 6 H 0.000000 7 H 2.731338 0.000000 8 O 4.470358 2.943914 0.000000 9 O 2.911873 4.571563 4.437338 0.000000 10 C 3.216966 3.796803 4.669108 3.273017 0.000000 11 C 2.369171 3.221195 4.936251 3.606627 1.374791 12 C 3.874721 2.534967 3.222730 4.537785 2.409246 13 C 3.892734 3.533081 3.800763 3.777431 1.392621 14 H 4.628455 2.781388 2.707539 5.127826 3.416227 15 H 2.345750 3.966705 5.803048 3.697076 2.143872 16 C 3.915823 2.552318 4.346895 5.359768 2.842948 17 C 2.930606 2.665260 4.982053 4.836176 2.513077 18 H 2.495399 2.152440 4.895436 4.945882 3.320672 19 H 3.752061 3.687835 6.083189 5.704361 3.153528 20 H 3.718643 4.772283 5.356133 3.050351 1.102150 21 H 4.713506 4.359101 3.881709 3.934072 2.177815 22 H 4.337375 2.349198 4.354726 6.072749 3.893879 23 H 4.862378 3.673079 5.226001 6.106243 3.175617 11 12 13 14 15 11 C 0.000000 12 C 2.704078 0.000000 13 C 2.384585 1.440639 0.000000 14 H 3.775604 1.099290 2.231724 0.000000 15 H 1.105119 3.805775 3.383993 4.868352 0.000000 16 C 2.513214 1.484750 2.480944 2.220533 3.502311 17 C 1.496537 2.483967 2.919417 3.444350 2.202315 18 H 2.147404 3.060374 3.699636 3.850737 2.585318 19 H 2.140008 3.385317 3.709457 4.332819 2.479552 20 H 2.151696 3.421399 2.165462 4.350822 2.469920 21 H 3.383833 2.220617 1.099375 2.602714 4.293767 22 H 3.420957 2.153834 3.434329 2.438680 4.330445 23 H 3.053980 2.118751 2.798080 2.752836 3.975099 16 17 18 19 20 16 C 0.000000 17 C 1.523035 0.000000 18 H 2.175374 1.124711 0.000000 19 H 2.184060 1.123445 1.797497 0.000000 20 H 3.930639 3.493032 4.262228 3.989137 0.000000 21 H 3.458696 4.018492 4.777188 4.779514 2.516971 22 H 1.120495 2.188425 2.348187 2.748906 4.993611 23 H 1.126441 2.167365 3.035462 2.332446 4.155813 21 22 23 21 H 0.000000 22 H 4.334381 0.000000 23 H 3.648345 1.808713 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 -1.381580 1.214669 -0.257840 2 8 0 -2.087022 0.109908 0.275887 3 6 0 -1.487214 -1.062238 -0.211499 4 6 0 -0.324814 -0.689878 -1.084100 5 6 0 -0.209241 0.715388 -1.005929 6 1 0 -0.126540 -1.313350 -1.963997 7 1 0 0.390541 1.350743 -1.655058 8 8 0 -1.841595 2.315493 0.004296 9 8 0 -2.014428 -2.117401 0.102010 10 6 0 0.993684 -1.243518 1.050815 11 6 0 1.487613 -1.321559 -0.229808 12 6 0 1.060628 1.149688 0.781460 13 6 0 0.726345 0.009627 1.596297 14 1 0 0.674528 2.157254 0.991641 15 1 0 1.586942 -2.311491 -0.710907 16 6 0 2.314331 1.041264 -0.006548 17 6 0 2.350584 -0.248474 -0.815804 18 1 0 2.018186 -0.041208 -1.870094 19 1 0 3.403490 -0.633276 -0.889592 20 1 0 0.657950 -2.154620 1.572264 21 1 0 0.138400 0.118990 2.518786 22 1 0 2.443236 1.933274 -0.672290 23 1 0 3.175622 1.039873 0.719431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2496798 0.8798194 0.6676860 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 470.4830820578 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 -0.021737 -0.000903 0.002741 Ang= -2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.384609487670E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001070965 -0.001809105 0.005019854 2 8 0.001868199 0.000332149 -0.001826172 3 6 0.001222660 0.000892069 -0.003731882 4 6 -0.001598250 0.000755468 -0.003705169 5 6 0.004569077 -0.002221573 0.006399918 6 1 -0.003035172 -0.001213941 0.000296525 7 1 0.002616951 -0.002089749 -0.001697451 8 8 0.000024578 0.000382233 -0.000213012 9 8 -0.000962451 -0.000554027 0.000713310 10 6 0.004752921 -0.009739268 0.026889202 11 6 -0.006200997 0.012610045 -0.024726944 12 6 0.009358020 0.028617590 0.030153977 13 6 -0.004964287 -0.031513770 -0.032430152 14 1 -0.000131525 0.001013084 0.003714581 15 1 0.000336275 -0.000097662 -0.000696286 16 6 -0.001746620 0.003291351 -0.002010104 17 6 -0.000844131 0.001540916 -0.000676434 18 1 -0.002265609 0.001604877 -0.000493605 19 1 -0.000559285 -0.001332981 0.001828280 20 1 -0.000180534 -0.000008533 0.001045466 21 1 -0.000619208 -0.000628609 -0.002145273 22 1 -0.000144945 0.001176231 -0.000942454 23 1 -0.000424704 -0.001006795 -0.000766175 ------------------------------------------------------------------- Cartesian Forces: Max 0.032430152 RMS 0.009135630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039701631 RMS 0.004234725 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 --- -0.08015 -0.00277 0.00407 0.00653 0.00942 Eigenvalues --- 0.01057 0.01314 0.01543 0.01750 0.01947 Eigenvalues --- 0.02222 0.02787 0.02998 0.03074 0.03208 Eigenvalues --- 0.03420 0.03498 0.03704 0.03870 0.03927 Eigenvalues --- 0.04116 0.04186 0.04400 0.04713 0.04751 Eigenvalues --- 0.06112 0.06375 0.06840 0.06902 0.07339 Eigenvalues --- 0.08866 0.09650 0.10321 0.10632 0.11431 Eigenvalues --- 0.13379 0.14874 0.16801 0.16963 0.23801 Eigenvalues --- 0.25562 0.29490 0.29768 0.31850 0.32439 Eigenvalues --- 0.32589 0.33403 0.34262 0.35165 0.36392 Eigenvalues --- 0.36483 0.36872 0.37177 0.40121 0.40174 Eigenvalues --- 0.41032 0.43557 0.45401 0.46654 0.58597 Eigenvalues --- 0.67374 1.18664 1.19494 Eigenvectors required to have negative eigenvalues: R9 R11 D22 D20 R7 1 0.60823 0.55487 0.13283 0.12733 -0.12012 R17 D68 D12 D49 D67 1 -0.10986 0.10940 -0.10586 -0.10456 0.10099 RFO step: Lambda0=6.395473432D-05 Lambda=-1.12406754D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08900319 RMS(Int)= 0.00368706 Iteration 2 RMS(Cart)= 0.00492385 RMS(Int)= 0.00090870 Iteration 3 RMS(Cart)= 0.00001143 RMS(Int)= 0.00090866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67449 -0.00109 0.00000 -0.00489 -0.00434 2.67014 R2 2.79226 0.00149 0.00000 0.00808 0.00807 2.80033 R3 2.30836 -0.00036 0.00000 -0.00111 -0.00111 2.30726 R4 2.65319 0.00035 0.00000 0.00262 0.00299 2.65618 R5 2.83538 -0.00056 0.00000 -0.00631 -0.00662 2.82876 R6 2.30640 -0.00047 0.00000 -0.00007 -0.00007 2.30634 R7 2.66863 0.00050 0.00000 -0.00047 -0.00171 2.66692 R8 2.07203 -0.00083 0.00000 -0.00231 -0.00231 2.06972 R9 3.97010 0.00194 0.00000 0.04854 0.04795 4.01805 R10 2.05692 0.00082 0.00000 0.00414 0.00414 2.06106 R11 4.22384 0.00029 0.00000 -0.05633 -0.05629 4.16755 R12 2.59798 0.02425 0.00000 0.02953 0.02983 2.62781 R13 2.63167 0.00224 0.00000 0.00338 0.00386 2.63553 R14 2.08276 0.00066 0.00000 -0.00225 -0.00225 2.08052 R15 2.08837 0.00004 0.00000 -0.00360 -0.00360 2.08477 R16 2.82804 -0.00267 0.00000 -0.00361 -0.00357 2.82447 R17 2.72241 -0.03970 0.00000 -0.06243 -0.06229 2.66012 R18 2.07736 -0.00104 0.00000 0.00324 0.00324 2.08059 R19 2.80577 0.00714 0.00000 0.00876 0.00896 2.81473 R20 2.07752 -0.00186 0.00000 0.00169 0.00169 2.07921 R21 2.87812 -0.00093 0.00000 0.00031 0.00059 2.87871 R22 2.11743 0.00001 0.00000 0.00127 0.00127 2.11870 R23 2.12866 0.00005 0.00000 -0.00077 -0.00077 2.12790 R24 2.12540 -0.00035 0.00000 -0.00263 -0.00263 2.12277 R25 2.12300 -0.00012 0.00000 0.00301 0.00301 2.12601 A1 1.89931 -0.00101 0.00000 0.00017 -0.00040 1.89891 A2 2.02064 0.00054 0.00000 0.00310 0.00338 2.02402 A3 2.36306 0.00050 0.00000 -0.00319 -0.00290 2.36016 A4 1.88371 -0.00023 0.00000 0.00133 0.00108 1.88479 A5 1.90251 0.00199 0.00000 0.00339 0.00234 1.90485 A6 2.03538 -0.00108 0.00000 -0.00404 -0.00366 2.03172 A7 2.34423 -0.00087 0.00000 0.00183 0.00218 2.34640 A8 1.85268 -0.00233 0.00000 0.00013 0.00117 1.85385 A9 2.05520 0.00001 0.00000 0.01626 0.01486 2.07005 A10 1.93611 0.00181 0.00000 -0.02995 -0.02926 1.90684 A11 2.20863 0.00233 0.00000 0.00347 0.00354 2.21217 A12 1.77837 0.00010 0.00000 0.04205 0.03919 1.81756 A13 1.57014 -0.00131 0.00000 -0.04421 -0.04258 1.52757 A14 1.87480 0.00180 0.00000 0.00273 0.00194 1.87673 A15 2.14348 -0.00079 0.00000 -0.00619 -0.00608 2.13740 A16 1.55104 -0.00042 0.00000 0.04709 0.04922 1.60026 A17 2.20550 -0.00094 0.00000 -0.00874 -0.00861 2.19689 A18 1.85888 -0.00086 0.00000 0.00862 0.00564 1.86452 A19 1.62124 0.00092 0.00000 -0.01624 -0.01572 1.60552 A20 2.07706 -0.00646 0.00000 -0.01267 -0.01342 2.06364 A21 2.09813 0.00391 0.00000 0.00587 0.00625 2.10437 A22 2.09448 0.00249 0.00000 0.00682 0.00712 2.10160 A23 1.62259 -0.00317 0.00000 0.01379 0.01345 1.63604 A24 1.74148 0.00073 0.00000 -0.02198 -0.02083 1.72065 A25 1.69375 0.00276 0.00000 -0.00014 -0.00135 1.69240 A26 2.08135 0.00480 0.00000 0.01629 0.01647 2.09782 A27 2.13083 -0.00435 0.00000 -0.01761 -0.01836 2.11248 A28 2.00426 -0.00056 0.00000 0.00391 0.00469 2.00894 A29 1.73829 0.00369 0.00000 0.01172 0.01164 1.74993 A30 1.70262 -0.00087 0.00000 0.00764 0.00857 1.71119 A31 1.61193 -0.00078 0.00000 0.00044 -0.00099 1.61095 A32 2.13612 -0.00516 0.00000 -0.03694 -0.03674 2.09937 A33 2.02453 0.00295 0.00000 0.02933 0.02825 2.05279 A34 2.05441 0.00152 0.00000 0.00069 0.00161 2.05602 A35 2.03310 0.00805 0.00000 0.02236 0.02151 2.05460 A36 2.11864 -0.00239 0.00000 -0.01364 -0.01326 2.10538 A37 2.11762 -0.00545 0.00000 -0.00874 -0.00831 2.10931 A38 1.94329 0.00265 0.00000 0.01692 0.01311 1.95640 A39 1.93301 0.00134 0.00000 -0.00136 0.00002 1.93303 A40 1.87933 -0.00205 0.00000 -0.00123 -0.00036 1.87897 A41 1.93447 -0.00249 0.00000 -0.01150 -0.01052 1.92394 A42 1.89990 0.00025 0.00000 0.00269 0.00388 1.90379 A43 1.87124 0.00021 0.00000 -0.00602 -0.00662 1.86462 A44 1.96647 -0.00291 0.00000 0.01946 0.01580 1.98226 A45 1.90580 -0.00001 0.00000 0.00343 0.00422 1.91001 A46 1.89711 0.00221 0.00000 -0.01586 -0.01459 1.88252 A47 1.91239 0.00179 0.00000 0.00594 0.00651 1.91890 A48 1.92544 -0.00031 0.00000 -0.02076 -0.01932 1.90612 A49 1.85307 -0.00064 0.00000 0.00712 0.00664 1.85971 D1 -0.09932 0.00147 0.00000 0.05200 0.05255 -0.04677 D2 3.05923 0.00042 0.00000 0.04764 0.04828 3.10750 D3 0.14781 -0.00143 0.00000 -0.05367 -0.05409 0.09371 D4 2.94619 -0.00135 0.00000 -0.08905 -0.08924 2.85695 D5 -1.71892 -0.00052 0.00000 -0.07809 -0.07657 -1.79549 D6 -3.01553 -0.00008 0.00000 -0.04798 -0.04854 -3.06407 D7 -0.21715 0.00000 0.00000 -0.08336 -0.08368 -0.30083 D8 1.40093 0.00082 0.00000 -0.07240 -0.07102 1.32991 D9 0.01660 -0.00075 0.00000 -0.03090 -0.03159 -0.01499 D10 -3.08255 -0.00145 0.00000 -0.05439 -0.05543 -3.13798 D11 0.07503 -0.00023 0.00000 -0.00227 -0.00189 0.07314 D12 -2.51729 -0.00100 0.00000 -0.03173 -0.03222 -2.54951 D13 1.99326 -0.00050 0.00000 0.03320 0.03084 2.02409 D14 -3.11961 0.00065 0.00000 0.02689 0.02781 -3.09179 D15 0.57126 -0.00012 0.00000 -0.00258 -0.00252 0.56874 D16 -1.20138 0.00038 0.00000 0.06236 0.06054 -1.14084 D17 -0.13198 0.00103 0.00000 0.03332 0.03327 -0.09872 D18 -2.91470 0.00088 0.00000 0.06954 0.06919 -2.84551 D19 1.51024 0.00086 0.00000 0.08868 0.09000 1.60024 D20 2.39692 0.00071 0.00000 0.07135 0.07146 2.46837 D21 -0.38580 0.00056 0.00000 0.10758 0.10738 -0.27842 D22 -2.24404 0.00054 0.00000 0.12671 0.12819 -2.11585 D23 -2.15957 -0.00014 0.00000 0.04851 0.04842 -2.11115 D24 1.34090 -0.00029 0.00000 0.08473 0.08434 1.42524 D25 -0.51734 -0.00031 0.00000 0.10387 0.10515 -0.41219 D26 -0.48663 -0.00518 0.00000 -0.11696 -0.11610 -0.60274 D27 1.61408 -0.00086 0.00000 -0.10059 -0.09963 1.51446 D28 -2.63070 -0.00057 0.00000 -0.10151 -0.09967 -2.73037 D29 1.47927 -0.00709 0.00000 -0.10731 -0.10724 1.37203 D30 -2.70320 -0.00277 0.00000 -0.09094 -0.09077 -2.79397 D31 -0.66480 -0.00247 0.00000 -0.09186 -0.09081 -0.75561 D32 -2.57910 -0.00501 0.00000 -0.10868 -0.10940 -2.68850 D33 -0.47838 -0.00069 0.00000 -0.09230 -0.09292 -0.57131 D34 1.56002 -0.00040 0.00000 -0.09323 -0.09296 1.46705 D35 1.36674 -0.00378 0.00000 -0.08500 -0.08472 1.28202 D36 -0.81112 0.00087 0.00000 -0.05169 -0.05188 -0.86301 D37 -2.87677 -0.00044 0.00000 -0.05337 -0.05438 -2.93115 D38 -0.51548 -0.00548 0.00000 -0.10285 -0.10296 -0.61843 D39 -2.69334 -0.00082 0.00000 -0.06955 -0.07012 -2.76346 D40 1.52420 -0.00213 0.00000 -0.07123 -0.07262 1.45158 D41 -2.77321 -0.00459 0.00000 -0.08911 -0.08869 -2.86189 D42 1.33211 0.00007 0.00000 -0.05581 -0.05585 1.27626 D43 -0.73353 -0.00124 0.00000 -0.05749 -0.05835 -0.79188 D44 -1.21773 0.00014 0.00000 0.01875 0.02040 -1.19734 D45 -3.01442 0.00027 0.00000 0.03320 0.03357 -2.98085 D46 0.53147 0.00066 0.00000 0.02458 0.02419 0.55566 D47 1.74797 0.00004 0.00000 0.01950 0.02072 1.76869 D48 -0.04872 0.00017 0.00000 0.03395 0.03389 -0.01482 D49 -2.78602 0.00056 0.00000 0.02533 0.02451 -2.76150 D50 -0.05469 -0.00021 0.00000 0.02185 0.02178 -0.03291 D51 2.91123 0.00059 0.00000 0.02101 0.02065 2.93189 D52 -3.02076 -0.00026 0.00000 0.02120 0.02154 -2.99922 D53 -0.05484 0.00054 0.00000 0.02036 0.02042 -0.03442 D54 1.45439 -0.00200 0.00000 -0.09975 -0.10108 1.35331 D55 -0.67479 -0.00233 0.00000 -0.12282 -0.12345 -0.79823 D56 -2.68916 -0.00277 0.00000 -0.12448 -0.12561 -2.81476 D57 -0.25591 0.00093 0.00000 -0.11245 -0.11234 -0.36825 D58 -2.38509 0.00061 0.00000 -0.13552 -0.13471 -2.51979 D59 1.88373 0.00017 0.00000 -0.13718 -0.13686 1.74686 D60 -3.00967 0.00010 0.00000 -0.12367 -0.12416 -3.13383 D61 1.14434 -0.00023 0.00000 -0.14674 -0.14653 0.99781 D62 -0.87004 -0.00067 0.00000 -0.14840 -0.14868 -1.01872 D63 1.03128 0.00212 0.00000 0.02917 0.02811 1.05939 D64 -1.93475 0.00100 0.00000 0.03054 0.02977 -1.90498 D65 2.87041 0.00184 0.00000 0.03394 0.03362 2.90403 D66 -0.09562 0.00072 0.00000 0.03532 0.03527 -0.06035 D67 -0.66873 0.00043 0.00000 0.01579 0.01609 -0.65263 D68 2.64842 -0.00069 0.00000 0.01717 0.01775 2.66617 D69 -0.88289 -0.00139 0.00000 -0.12525 -0.12460 -1.00749 D70 1.27802 -0.00174 0.00000 -0.12894 -0.12876 1.14926 D71 -2.96431 -0.00196 0.00000 -0.13765 -0.13691 -3.10123 D72 0.89509 0.00278 0.00000 -0.10765 -0.10765 0.78744 D73 3.05600 0.00243 0.00000 -0.11133 -0.11181 2.94419 D74 -1.18633 0.00221 0.00000 -0.12005 -0.11996 -1.30630 D75 -2.62472 -0.00018 0.00000 -0.13427 -0.13404 -2.75876 D76 -0.46381 -0.00052 0.00000 -0.13796 -0.13820 -0.60201 D77 1.57704 -0.00074 0.00000 -0.14667 -0.14635 1.43068 D78 -0.42601 0.00247 0.00000 0.15064 0.15093 -0.27509 D79 1.69943 0.00177 0.00000 0.17242 0.17215 1.87158 D80 -2.54967 0.00187 0.00000 0.17249 0.17274 -2.37693 D81 -2.58610 0.00064 0.00000 0.14855 0.14917 -2.43693 D82 -0.46065 -0.00006 0.00000 0.17034 0.17039 -0.29026 D83 1.57343 0.00004 0.00000 0.17041 0.17099 1.74442 D84 1.64311 0.00170 0.00000 0.16099 0.16100 1.80411 D85 -2.51462 0.00099 0.00000 0.18277 0.18222 -2.33241 D86 -0.48054 0.00110 0.00000 0.18285 0.18281 -0.29773 Item Value Threshold Converged? Maximum Force 0.039702 0.000450 NO RMS Force 0.004235 0.000300 NO Maximum Displacement 0.367526 0.001800 NO RMS Displacement 0.088526 0.001200 NO Predicted change in Energy=-8.640135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.693379 -1.187856 -0.239987 2 8 0 2.385530 -0.200110 0.496079 3 6 0 1.812379 1.047357 0.194407 4 6 0 0.710389 0.853594 -0.799996 5 6 0 0.593546 -0.539614 -0.992377 6 1 0 0.534511 1.635244 -1.546761 7 1 0 0.084261 -1.029587 -1.823105 8 8 0 2.100434 -2.331997 -0.113654 9 8 0 2.301296 2.017940 0.749792 10 6 0 -0.775397 0.960764 1.349699 11 6 0 -1.139871 1.412536 0.086065 12 6 0 -0.907780 -1.260127 0.453499 13 6 0 -0.632919 -0.412985 1.543615 14 1 0 -0.600804 -2.317124 0.480514 15 1 0 -1.114731 2.490698 -0.146339 16 6 0 -2.037585 -0.887525 -0.442769 17 6 0 -2.020561 0.593021 -0.800926 18 1 0 -1.701262 0.725043 -1.869787 19 1 0 -3.065011 1.004254 -0.725277 20 1 0 -0.445749 1.670133 2.124452 21 1 0 -0.160823 -0.804163 2.457234 22 1 0 -2.028556 -1.511864 -1.373972 23 1 0 -2.995835 -1.124107 0.099206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412978 0.000000 3 C 2.280139 1.405590 0.000000 4 C 2.333965 2.365628 1.496917 0.000000 5 C 1.481871 2.354139 2.326476 1.411273 0.000000 6 H 3.319718 3.311795 2.238352 1.095249 2.245181 7 H 2.262868 3.370829 3.372009 2.232748 1.090667 8 O 1.220948 2.235620 3.405571 3.542778 2.501100 9 O 3.409743 2.234101 1.220460 2.507694 3.534494 10 C 3.638478 3.473867 2.835275 2.615384 3.100074 11 C 3.859488 3.898357 2.976722 2.126261 2.824652 12 C 2.692985 3.459962 3.576433 2.942369 2.205374 13 C 3.032049 3.202137 3.151578 2.983490 2.819842 14 H 2.656623 3.660626 4.150307 3.662292 2.599120 15 H 4.628823 4.461499 3.281358 2.537408 3.580053 16 C 3.748521 4.573611 4.355684 3.272685 2.710343 17 C 4.156865 4.661000 3.986043 2.743354 2.855359 18 H 4.223626 4.811975 4.087843 2.641409 2.763214 19 H 5.261475 5.714070 4.963527 3.779144 3.979938 20 H 4.281885 3.763714 3.035138 3.248967 3.959513 21 H 3.295494 3.270309 3.527328 3.757221 3.541027 22 H 3.904319 4.970105 4.874650 3.664241 2.822464 23 H 4.701898 5.474520 5.276670 4.296041 3.796952 6 7 8 9 10 6 H 0.000000 7 H 2.716693 0.000000 8 O 4.499435 2.946769 0.000000 9 O 2.922694 4.563164 4.439351 0.000000 10 C 3.249656 3.842811 4.610215 3.308103 0.000000 11 C 2.349314 3.332776 4.955905 3.556498 1.390579 12 C 3.803212 2.494036 3.243442 4.596920 2.398553 13 C 3.886973 3.497049 3.728319 3.892193 1.394665 14 H 4.584758 2.726486 2.765854 5.223741 3.395661 15 H 2.326582 4.079404 5.796270 3.563115 2.166558 16 C 3.768135 2.535298 4.395227 5.356287 2.867443 17 C 2.858478 2.847452 5.100066 4.807657 2.512141 18 H 2.435467 2.503797 5.184823 4.955225 3.358256 19 H 3.745603 3.906360 6.179521 5.656910 3.090266 20 H 3.799991 4.811716 5.244923 3.091426 1.100961 21 H 4.739850 4.293272 3.749270 4.116024 2.172395 22 H 4.062446 2.213212 4.394267 5.976413 3.886217 23 H 4.773529 3.631970 5.241782 6.193167 3.292532 11 12 13 14 15 11 C 0.000000 12 C 2.707767 0.000000 13 C 2.390393 1.407676 0.000000 14 H 3.789003 1.101002 2.181046 0.000000 15 H 1.103212 3.804119 3.394033 4.875676 0.000000 16 C 2.525041 1.489493 2.478708 2.227228 3.514529 17 C 1.494647 2.499204 2.904216 3.482347 2.202315 18 H 2.147828 3.157241 3.753369 3.998713 2.536106 19 H 2.128645 3.342242 3.615454 4.307876 2.519578 20 H 2.168683 3.404700 2.170665 4.315645 2.505465 21 H 3.390388 2.186504 1.100270 2.527856 4.306349 22 H 3.387268 2.158509 3.415795 2.475084 4.285168 23 H 3.143140 2.122263 2.859263 2.702750 4.082359 16 17 18 19 20 16 C 0.000000 17 C 1.523345 0.000000 18 H 2.179419 1.123319 0.000000 19 H 2.171231 1.125038 1.802130 0.000000 20 H 3.958053 3.492570 4.292256 3.927453 0.000000 21 H 3.455315 4.003293 4.840923 4.672585 2.512781 22 H 1.121169 2.181510 2.314456 2.797480 4.986919 23 H 1.126034 2.170236 2.995364 2.283523 4.290960 21 22 23 21 H 0.000000 22 H 4.320579 0.000000 23 H 3.701345 1.804505 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 -1.429714 1.186178 -0.252823 2 8 0 -2.136913 0.062774 0.231263 3 6 0 -1.482385 -1.093218 -0.228039 4 6 0 -0.307984 -0.692412 -1.065236 5 6 0 -0.239533 0.715683 -0.999847 6 1 0 -0.031539 -1.323064 -1.916955 7 1 0 0.317042 1.360798 -1.680733 8 8 0 -1.898864 2.276756 0.032227 9 8 0 -1.972371 -2.161453 0.101067 10 6 0 0.987869 -1.135329 1.162952 11 6 0 1.481802 -1.343864 -0.120112 12 6 0 1.094828 1.212541 0.684280 13 6 0 0.765454 0.177064 1.579183 14 1 0 0.737979 2.238098 0.866203 15 1 0 1.527070 -2.363743 -0.538293 16 6 0 2.314609 1.039661 -0.152879 17 6 0 2.397591 -0.353379 -0.763727 18 1 0 2.179270 -0.302737 -1.864462 19 1 0 3.449396 -0.739740 -0.663011 20 1 0 0.625111 -1.980848 1.767616 21 1 0 0.197786 0.385013 2.498479 22 1 0 2.357947 1.819139 -0.957588 23 1 0 3.209892 1.204915 0.509776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2522025 0.8670379 0.6581712 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 469.3429586390 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 0.021874 -0.000680 -0.005252 Ang= 2.58 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) = -0.463658650376E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 -0.001283272 0.000461289 0.002831873 2 8 0.000472118 -0.000036095 -0.000744678 3 6 0.000197839 0.001064896 -0.001563186 4 6 -0.000761484 -0.001650448 -0.003074325 5 6 0.001850084 0.001197158 0.003620754 6 1 -0.001523726 -0.001253481 -0.000280995 7 1 0.001919151 -0.001079236 -0.000377092 8 8 0.000144525 0.000048848 -0.000363110 9 8 -0.000034041 -0.000188662 -0.000067254 10 6 0.000071260 -0.001816966 0.005331710 11 6 -0.001093895 0.002750529 -0.005048200 12 6 0.000433170 0.008643533 0.010051887 13 6 0.000150873 -0.011016929 -0.010680828 14 1 -0.000719370 0.000052468 -0.000123579 15 1 0.000009207 0.000172786 0.000981402 16 6 0.000850353 0.001678190 -0.000581258 17 6 -0.000130924 0.001508262 0.000413999 18 1 -0.000047063 0.000138897 0.000083635 19 1 -0.000046881 -0.000326872 0.000288030 20 1 -0.000231598 0.000030312 0.000297579 21 1 -0.000098273 -0.000063804 -0.000630584 22 1 -0.000120716 0.000212139 -0.000142891 23 1 -0.000007336 -0.000526813 -0.000222889 ------------------------------------------------------------------- Cartesian Forces: Max 0.011016929 RMS 0.002799068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012678761 RMS 0.001289025 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 --- -0.08018 -0.00458 0.00378 0.00484 0.00875 Eigenvalues --- 0.01042 0.01304 0.01528 0.01737 0.01926 Eigenvalues --- 0.02222 0.02789 0.02924 0.03067 0.03198 Eigenvalues --- 0.03416 0.03471 0.03713 0.03872 0.03929 Eigenvalues --- 0.04100 0.04148 0.04393 0.04709 0.04732 Eigenvalues --- 0.06142 0.06391 0.06835 0.06898 0.07338 Eigenvalues --- 0.08849 0.09666 0.10318 0.10629 0.11488 Eigenvalues --- 0.13383 0.14932 0.16743 0.16982 0.23820 Eigenvalues --- 0.25585 0.29477 0.29757 0.31830 0.32436 Eigenvalues --- 0.32572 0.33502 0.34225 0.35161 0.36483 Eigenvalues --- 0.36544 0.36930 0.37183 0.40129 0.40230 Eigenvalues --- 0.41070 0.44331 0.46009 0.49131 0.58664 Eigenvalues --- 0.67496 1.18667 1.19498 Eigenvectors required to have negative eigenvalues: R9 R11 D22 D20 R7 1 -0.60943 -0.55697 -0.12990 -0.12719 0.12052 D68 D12 R17 R12 D49 1 -0.11044 0.10949 0.10616 0.10278 0.10275 RFO step: Lambda0=2.692077226D-05 Lambda=-7.19222761D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10251726 RMS(Int)= 0.00436667 Iteration 2 RMS(Cart)= 0.00562443 RMS(Int)= 0.00152276 Iteration 3 RMS(Cart)= 0.00001368 RMS(Int)= 0.00152273 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67014 -0.00058 0.00000 -0.00659 -0.00570 2.66444 R2 2.80033 -0.00002 0.00000 -0.00158 -0.00119 2.79914 R3 2.30726 -0.00004 0.00000 0.00040 0.00040 2.30766 R4 2.65618 -0.00004 0.00000 -0.00089 -0.00077 2.65541 R5 2.82876 -0.00048 0.00000 0.00010 -0.00068 2.82809 R6 2.30634 -0.00019 0.00000 0.00027 0.00027 2.30661 R7 2.66692 -0.00173 0.00000 -0.00361 -0.00408 2.66284 R8 2.06972 -0.00046 0.00000 -0.00122 -0.00122 2.06850 R9 4.01805 0.00073 0.00000 -0.03775 -0.03749 3.98056 R10 2.06106 -0.00012 0.00000 -0.00103 -0.00103 2.06003 R11 4.16755 -0.00011 0.00000 -0.00677 -0.00731 4.16025 R12 2.62781 0.00471 0.00000 0.03071 0.03140 2.65922 R13 2.63553 0.00194 0.00000 0.00425 0.00405 2.63959 R14 2.08052 0.00016 0.00000 -0.00044 -0.00044 2.08007 R15 2.08477 -0.00004 0.00000 0.00083 0.00083 2.08560 R16 2.82447 -0.00179 0.00000 -0.01637 -0.01700 2.80748 R17 2.66012 -0.01268 0.00000 -0.06262 -0.06348 2.59664 R18 2.08059 -0.00025 0.00000 -0.00194 -0.00194 2.07866 R19 2.81473 0.00074 0.00000 0.00704 0.00795 2.82268 R20 2.07921 -0.00054 0.00000 -0.00031 -0.00031 2.07889 R21 2.87871 -0.00049 0.00000 -0.00604 -0.00571 2.87299 R22 2.11870 0.00000 0.00000 -0.00006 -0.00006 2.11864 R23 2.12790 0.00001 0.00000 0.00160 0.00160 2.12950 R24 2.12277 -0.00008 0.00000 0.00196 0.00196 2.12473 R25 2.12601 -0.00006 0.00000 -0.00147 -0.00147 2.12455 A1 1.89891 -0.00024 0.00000 0.00169 0.00081 1.89973 A2 2.02402 0.00025 0.00000 0.00402 0.00389 2.02790 A3 2.36016 0.00000 0.00000 -0.00502 -0.00522 2.35494 A4 1.88479 -0.00041 0.00000 -0.00478 -0.00546 1.87933 A5 1.90485 0.00041 0.00000 0.00683 0.00453 1.90938 A6 2.03172 -0.00026 0.00000 -0.00329 -0.00232 2.02940 A7 2.34640 -0.00014 0.00000 -0.00415 -0.00326 2.34315 A8 1.85385 -0.00034 0.00000 -0.00459 -0.00380 1.85005 A9 2.07005 -0.00009 0.00000 0.00482 0.00614 2.07620 A10 1.90684 -0.00001 0.00000 -0.09801 -0.09640 1.81045 A11 2.21217 0.00040 0.00000 -0.00767 -0.00969 2.20248 A12 1.81756 0.00002 0.00000 0.02951 0.02351 1.84108 A13 1.52757 0.00009 0.00000 0.06901 0.07219 1.59976 A14 1.87673 0.00064 0.00000 0.00322 0.00219 1.87892 A15 2.13740 -0.00023 0.00000 -0.00549 -0.00526 2.13214 A16 1.60026 -0.00027 0.00000 0.01675 0.02045 1.62071 A17 2.19689 -0.00041 0.00000 0.00170 0.00289 2.19977 A18 1.86452 0.00032 0.00000 0.03291 0.02691 1.89143 A19 1.60552 -0.00005 0.00000 -0.04256 -0.04143 1.56408 A20 2.06364 -0.00185 0.00000 0.00204 0.00209 2.06573 A21 2.10437 0.00103 0.00000 -0.00025 -0.00028 2.10410 A22 2.10160 0.00080 0.00000 -0.00211 -0.00241 2.09918 A23 1.63604 -0.00069 0.00000 0.03387 0.03285 1.66889 A24 1.72065 0.00048 0.00000 0.02235 0.02507 1.74572 A25 1.69240 0.00030 0.00000 -0.02407 -0.02620 1.66621 A26 2.09782 0.00126 0.00000 -0.01267 -0.01410 2.08372 A27 2.11248 -0.00115 0.00000 -0.01086 -0.01007 2.10240 A28 2.00894 -0.00014 0.00000 0.01083 0.01114 2.02008 A29 1.74993 0.00054 0.00000 -0.03922 -0.04073 1.70920 A30 1.71119 -0.00022 0.00000 -0.05118 -0.04731 1.66387 A31 1.61095 -0.00023 0.00000 0.03048 0.02873 1.63967 A32 2.09937 -0.00121 0.00000 0.06046 0.05892 2.15829 A33 2.05279 0.00112 0.00000 0.00818 0.00896 2.06175 A34 2.05602 0.00009 0.00000 -0.04511 -0.04579 2.01023 A35 2.05460 0.00216 0.00000 0.00772 0.00645 2.06106 A36 2.10538 -0.00069 0.00000 -0.00226 -0.00212 2.10326 A37 2.10931 -0.00137 0.00000 -0.00103 -0.00051 2.10880 A38 1.95640 0.00063 0.00000 0.01493 0.01466 1.97106 A39 1.93303 0.00033 0.00000 -0.00759 -0.00754 1.92549 A40 1.87897 -0.00064 0.00000 -0.00553 -0.00548 1.87349 A41 1.92394 -0.00045 0.00000 0.00479 0.00419 1.92813 A42 1.90379 0.00012 0.00000 -0.00593 -0.00510 1.89868 A43 1.86462 -0.00004 0.00000 -0.00177 -0.00185 1.86277 A44 1.98226 -0.00058 0.00000 -0.00427 -0.00521 1.97705 A45 1.91001 -0.00023 0.00000 0.00047 0.00067 1.91069 A46 1.88252 0.00063 0.00000 0.01160 0.01184 1.89436 A47 1.91890 0.00043 0.00000 -0.01207 -0.01258 1.90632 A48 1.90612 -0.00020 0.00000 0.00622 0.00724 1.91336 A49 1.85971 -0.00001 0.00000 -0.00127 -0.00140 1.85831 D1 -0.04677 0.00047 0.00000 -0.06751 -0.06622 -0.11300 D2 3.10750 -0.00021 0.00000 -0.11248 -0.11095 2.99655 D3 0.09371 -0.00058 0.00000 0.01921 0.01827 0.11198 D4 2.85695 -0.00066 0.00000 0.01844 0.01872 2.87567 D5 -1.79549 -0.00091 0.00000 -0.02176 -0.01775 -1.81325 D6 -3.06407 0.00029 0.00000 0.07674 0.07508 -2.98899 D7 -0.30083 0.00020 0.00000 0.07596 0.07553 -0.22530 D8 1.32991 -0.00004 0.00000 0.03577 0.03906 1.36897 D9 -0.01499 -0.00012 0.00000 0.08902 0.08815 0.07316 D10 -3.13798 -0.00031 0.00000 0.11676 0.11563 -3.02234 D11 0.07314 -0.00025 0.00000 -0.07701 -0.07668 -0.00354 D12 -2.54951 -0.00034 0.00000 -0.06235 -0.06154 -2.61105 D13 2.02409 -0.00040 0.00000 -0.08966 -0.09285 1.93124 D14 -3.09179 -0.00001 0.00000 -0.11175 -0.11105 3.08035 D15 0.56874 -0.00009 0.00000 -0.09709 -0.09591 0.47283 D16 -1.14084 -0.00016 0.00000 -0.12440 -0.12722 -1.26806 D17 -0.09872 0.00050 0.00000 0.03432 0.03456 -0.06416 D18 -2.84551 0.00053 0.00000 0.03710 0.03634 -2.80917 D19 1.60024 0.00054 0.00000 0.06570 0.06796 1.66820 D20 2.46837 0.00037 0.00000 0.02312 0.02441 2.49278 D21 -0.27842 0.00040 0.00000 0.02590 0.02620 -0.25223 D22 -2.11585 0.00041 0.00000 0.05449 0.05781 -2.05804 D23 -2.11115 0.00064 0.00000 0.13315 0.13387 -1.97728 D24 1.42524 0.00067 0.00000 0.13593 0.13566 1.56090 D25 -0.41219 0.00068 0.00000 0.16452 0.16727 -0.24492 D26 -0.60274 -0.00216 0.00000 -0.13303 -0.13261 -0.73535 D27 1.51446 -0.00093 0.00000 -0.13493 -0.13434 1.38011 D28 -2.73037 -0.00091 0.00000 -0.12453 -0.12393 -2.85430 D29 1.37203 -0.00253 0.00000 -0.16536 -0.16602 1.20601 D30 -2.79397 -0.00131 0.00000 -0.16727 -0.16775 -2.96172 D31 -0.75561 -0.00128 0.00000 -0.15687 -0.15734 -0.91295 D32 -2.68850 -0.00209 0.00000 -0.14969 -0.14783 -2.83632 D33 -0.57131 -0.00086 0.00000 -0.15159 -0.14956 -0.72086 D34 1.46705 -0.00084 0.00000 -0.14119 -0.13914 1.32791 D35 1.28202 -0.00163 0.00000 -0.16033 -0.15967 1.12235 D36 -0.86301 -0.00044 0.00000 -0.19724 -0.19813 -1.06113 D37 -2.93115 -0.00046 0.00000 -0.15065 -0.15052 -3.08167 D38 -0.61843 -0.00226 0.00000 -0.17367 -0.17327 -0.79170 D39 -2.76346 -0.00107 0.00000 -0.21058 -0.21172 -2.97518 D40 1.45158 -0.00109 0.00000 -0.16399 -0.16411 1.28747 D41 -2.86189 -0.00189 0.00000 -0.16726 -0.16641 -3.02830 D42 1.27626 -0.00069 0.00000 -0.20417 -0.20486 1.07141 D43 -0.79188 -0.00071 0.00000 -0.15758 -0.15725 -0.94913 D44 -1.19734 0.00035 0.00000 0.01460 0.01849 -1.17885 D45 -2.98085 -0.00003 0.00000 -0.02982 -0.02781 -3.00865 D46 0.55566 0.00006 0.00000 0.00539 0.00603 0.56169 D47 1.76869 0.00030 0.00000 0.01231 0.01445 1.78313 D48 -0.01482 -0.00008 0.00000 -0.03210 -0.03185 -0.04667 D49 -2.76150 0.00002 0.00000 0.00310 0.00199 -2.75951 D50 -0.03291 -0.00034 0.00000 -0.02000 -0.02022 -0.05312 D51 2.93189 0.00010 0.00000 0.00783 0.00586 2.93774 D52 -2.99922 -0.00032 0.00000 -0.01792 -0.01641 -3.01563 D53 -0.03442 0.00012 0.00000 0.00991 0.00966 -0.02476 D54 1.35331 -0.00045 0.00000 0.02605 0.02341 1.37672 D55 -0.79823 -0.00042 0.00000 0.04443 0.04284 -0.75540 D56 -2.81476 -0.00062 0.00000 0.03936 0.03762 -2.77714 D57 -0.36825 0.00043 0.00000 0.00329 0.00292 -0.36533 D58 -2.51979 0.00046 0.00000 0.02166 0.02234 -2.49745 D59 1.74686 0.00026 0.00000 0.01660 0.01713 1.76400 D60 -3.13383 0.00021 0.00000 0.04155 0.04077 -3.09306 D61 0.99781 0.00024 0.00000 0.05993 0.06020 1.05800 D62 -1.01872 0.00003 0.00000 0.05486 0.05498 -0.96374 D63 1.05939 0.00086 0.00000 0.04925 0.04588 1.10528 D64 -1.90498 0.00034 0.00000 0.02148 0.01989 -1.88509 D65 2.90403 0.00051 0.00000 -0.01719 -0.02098 2.88305 D66 -0.06035 -0.00001 0.00000 -0.04496 -0.04697 -0.10732 D67 -0.65263 0.00054 0.00000 0.03360 0.03325 -0.61939 D68 2.66617 0.00002 0.00000 0.00583 0.00726 2.67343 D69 -1.00749 -0.00044 0.00000 0.00565 0.00870 -0.99879 D70 1.14926 -0.00031 0.00000 0.01708 0.01919 1.16845 D71 -3.10123 -0.00055 0.00000 0.00761 0.00981 -3.09142 D72 0.78744 0.00023 0.00000 -0.02111 -0.02051 0.76693 D73 2.94419 0.00035 0.00000 -0.00968 -0.01001 2.93418 D74 -1.30630 0.00012 0.00000 -0.01915 -0.01940 -1.32570 D75 -2.75876 -0.00007 0.00000 0.05355 0.05339 -2.70537 D76 -0.60201 0.00005 0.00000 0.06498 0.06388 -0.53813 D77 1.43068 -0.00018 0.00000 0.05551 0.05450 1.48518 D78 -0.27509 0.00081 0.00000 0.01355 0.01361 -0.26148 D79 1.87158 0.00041 0.00000 0.00198 0.00149 1.87307 D80 -2.37693 0.00053 0.00000 -0.00284 -0.00323 -2.38016 D81 -2.43693 0.00026 0.00000 0.00916 0.00966 -2.42727 D82 -0.29026 -0.00014 0.00000 -0.00241 -0.00246 -0.29272 D83 1.74442 -0.00002 0.00000 -0.00723 -0.00718 1.73724 D84 1.80411 0.00048 0.00000 0.01205 0.01251 1.81662 D85 -2.33241 0.00009 0.00000 0.00048 0.00039 -2.33201 D86 -0.29773 0.00020 0.00000 -0.00435 -0.00433 -0.30206 Item Value Threshold Converged? Maximum Force 0.012679 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.439822 0.001800 NO RMS Displacement 0.102603 0.001200 NO Predicted change in Energy=-5.811741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.705217 -1.128263 -0.094952 2 8 0 2.311042 -0.061551 0.600094 3 6 0 1.757291 1.134463 0.112803 4 6 0 0.675849 0.816679 -0.871668 5 6 0 0.619633 -0.589323 -0.946499 6 1 0 0.483473 1.515810 -1.691646 7 1 0 0.170243 -1.171276 -1.751325 8 8 0 2.183948 -2.235668 0.094008 9 8 0 2.264103 2.168678 0.517049 10 6 0 -0.723963 0.871219 1.372293 11 6 0 -1.089395 1.398155 0.119695 12 6 0 -0.953937 -1.294624 0.422099 13 6 0 -0.625935 -0.515758 1.505558 14 1 0 -0.694208 -2.360035 0.336127 15 1 0 -1.049610 2.489268 -0.041345 16 6 0 -2.069568 -0.839293 -0.460609 17 6 0 -2.007839 0.647012 -0.774404 18 1 0 -1.687994 0.786763 -1.843212 19 1 0 -3.035729 1.094191 -0.688163 20 1 0 -0.359098 1.532778 2.172800 21 1 0 -0.163067 -0.959593 2.399422 22 1 0 -2.086812 -1.439580 -1.407345 23 1 0 -3.034800 -1.056527 0.078832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409960 0.000000 3 C 2.272840 1.405184 0.000000 4 C 2.333599 2.368803 1.496559 0.000000 5 C 1.481242 2.351884 2.321169 1.409114 0.000000 6 H 3.321628 3.328686 2.241445 1.094604 2.237269 7 H 2.258664 3.368038 3.363053 2.231904 1.090121 8 O 1.221162 2.235858 3.397083 3.538886 2.498036 9 O 3.399518 2.232269 1.220605 2.505791 3.528856 10 C 3.471548 3.267660 2.795038 2.645337 3.052086 11 C 3.773422 3.731554 2.858882 2.106419 2.829774 12 C 2.714059 3.494601 3.653339 2.964395 2.201508 13 C 2.893279 3.106766 3.216017 3.020138 2.751261 14 H 2.731361 3.792655 4.274487 3.664333 2.550830 15 H 4.547359 4.267564 3.120570 2.542479 3.617099 16 C 3.803447 4.573807 4.343888 3.232418 2.744153 17 C 4.171336 4.587378 3.898840 2.690804 2.908910 18 H 4.270552 4.762528 3.977044 2.555884 2.832464 19 H 5.269513 5.619903 4.859652 3.726459 4.032696 20 H 4.060201 3.484958 2.980159 3.294343 3.897596 21 H 3.121031 3.188302 3.647118 3.815619 3.456140 22 H 4.024770 5.026917 4.869669 3.606930 2.874050 23 H 4.743744 5.462574 5.269319 4.263949 3.824195 6 7 8 9 10 6 H 0.000000 7 H 2.705939 0.000000 8 O 4.489295 2.931414 0.000000 9 O 2.911222 4.548084 4.425343 0.000000 10 C 3.355759 3.837756 4.443276 3.367994 0.000000 11 C 2.401815 3.418973 4.890818 3.463747 1.407197 12 C 3.799028 2.450055 3.292344 4.728559 2.376264 13 C 3.947173 3.416268 3.584132 4.066407 1.396809 14 H 4.530008 2.553014 2.890999 5.412355 3.393453 15 H 2.453866 4.220386 5.727062 3.375689 2.173131 16 C 3.685103 2.606322 4.511082 5.365111 2.845353 17 C 2.793346 3.000765 5.160917 4.715168 2.511356 18 H 2.295593 2.701001 5.280137 4.806203 3.357969 19 H 3.683683 4.067052 6.240576 5.540332 3.104748 20 H 3.955269 4.794879 4.998965 3.166554 1.100727 21 H 4.825191 4.169484 3.528708 4.384126 2.172894 22 H 3.927025 2.298827 4.596434 5.971037 3.863099 23 H 4.704227 3.692552 5.350321 6.218710 3.275547 11 12 13 14 15 11 C 0.000000 12 C 2.713090 0.000000 13 C 2.408003 1.374082 0.000000 14 H 3.785103 1.099977 2.184854 0.000000 15 H 1.103650 3.813368 3.406258 4.876939 0.000000 16 C 2.510710 1.493697 2.460603 2.199786 3.506482 17 C 1.485654 2.512426 2.908595 3.464281 2.202154 18 H 2.141290 3.162696 3.746838 3.954677 2.559840 19 H 2.129142 3.357526 3.634758 4.296926 2.511829 20 H 2.183276 3.378312 2.170925 4.317367 2.508807 21 H 3.407963 2.155812 1.100103 2.549614 4.317168 22 H 3.373341 2.156683 3.387125 2.413769 4.286909 23 H 3.132368 2.122384 2.851423 2.691413 4.065474 16 17 18 19 20 16 C 0.000000 17 C 1.520323 0.000000 18 H 2.168236 1.124358 0.000000 19 H 2.173387 1.124262 1.801399 0.000000 20 H 3.935387 3.491266 4.295445 3.942312 0.000000 21 H 3.439330 4.007185 4.834780 4.690778 2.510318 22 H 1.121138 2.181907 2.303398 2.799582 4.963602 23 H 1.126881 2.164418 2.984268 2.283390 4.271836 21 22 23 21 H 0.000000 22 H 4.292162 0.000000 23 H 3.693424 1.803921 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 -1.394907 1.178390 -0.257541 2 8 0 -2.069601 0.074269 0.302541 3 6 0 -1.474857 -1.092479 -0.206892 4 6 0 -0.301037 -0.721273 -1.057799 5 6 0 -0.232935 0.685976 -1.033060 6 1 0 -0.031609 -1.366734 -1.899788 7 1 0 0.295177 1.315202 -1.749675 8 8 0 -1.886054 2.275637 -0.042928 9 8 0 -2.022397 -2.145999 0.076249 10 6 0 0.871877 -0.937441 1.303420 11 6 0 1.356524 -1.384303 0.060185 12 6 0 1.201312 1.283912 0.526442 13 6 0 0.766015 0.438646 1.518482 14 1 0 0.954917 2.355198 0.486624 15 1 0 1.328974 -2.461986 -0.176217 16 6 0 2.396528 0.876676 -0.271524 17 6 0 2.360759 -0.585039 -0.688050 18 1 0 2.146745 -0.650882 -1.789887 19 1 0 3.373705 -1.047112 -0.531869 20 1 0 0.428033 -1.646652 2.018698 21 1 0 0.219281 0.827195 2.390457 22 1 0 2.508551 1.537836 -1.170005 23 1 0 3.304973 1.048300 0.372784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601180 0.8748122 0.6640949 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 470.3927012645 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999100 0.039616 0.001595 0.015097 Ang= 4.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476192313254E-01 A.U. after 16 cycles NFock= 15 Conv=0.21D-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 0.000886898 -0.001899659 -0.000787785 2 8 0.002594603 0.000352227 -0.000978334 3 6 0.002412908 0.003612290 -0.002588034 4 6 0.001315772 0.000605979 0.002921220 5 6 -0.001748539 -0.002788000 0.000010590 6 1 -0.002770168 -0.000157487 0.000752415 7 1 0.001441942 -0.000813604 -0.001249929 8 8 -0.001241636 -0.000365676 0.001666882 9 8 -0.001284698 0.000385344 0.001633962 10 6 -0.003235169 0.005206386 -0.006867586 11 6 0.006704882 -0.000547560 0.012863983 12 6 -0.008331766 -0.009424664 -0.023904660 13 6 0.005636622 0.009584824 0.016613083 14 1 0.000402259 -0.001620166 0.004855176 15 1 0.001291046 -0.000706076 0.000020512 16 6 -0.001533481 -0.000947399 -0.000340582 17 6 -0.002222999 -0.001708506 -0.004625216 18 1 -0.001068266 0.000925777 -0.000414199 19 1 -0.000485322 -0.000497165 0.000737363 20 1 -0.000596344 0.000191167 -0.000479829 21 1 0.001436845 0.000657992 0.001016476 22 1 0.000108178 0.000801972 -0.000575031 23 1 0.000286435 -0.000847998 -0.000280476 ------------------------------------------------------------------- Cartesian Forces: Max 0.023904660 RMS 0.004779930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019927227 RMS 0.002077795 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08033 0.00047 0.00363 0.00642 0.00927 Eigenvalues --- 0.01072 0.01325 0.01526 0.01737 0.01967 Eigenvalues --- 0.02223 0.02819 0.02957 0.03073 0.03199 Eigenvalues --- 0.03437 0.03556 0.03731 0.03877 0.03929 Eigenvalues --- 0.04110 0.04148 0.04396 0.04706 0.04780 Eigenvalues --- 0.06141 0.06392 0.06834 0.06894 0.07357 Eigenvalues --- 0.08853 0.09733 0.10322 0.10608 0.11477 Eigenvalues --- 0.13404 0.14941 0.16739 0.16999 0.23838 Eigenvalues --- 0.25631 0.29419 0.29719 0.31840 0.32436 Eigenvalues --- 0.32571 0.33506 0.34225 0.35150 0.36498 Eigenvalues --- 0.36545 0.36952 0.37184 0.40129 0.40225 Eigenvalues --- 0.40996 0.44360 0.46010 0.50109 0.58721 Eigenvalues --- 0.67657 1.18660 1.19501 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D22 1 -0.61367 -0.55570 -0.12423 0.12098 -0.12071 D12 D68 R12 D49 R17 1 0.11168 -0.11053 0.10569 0.10277 0.10271 RFO step: Lambda0=1.609979846D-05 Lambda=-6.38706657D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07388484 RMS(Int)= 0.00280997 Iteration 2 RMS(Cart)= 0.00361110 RMS(Int)= 0.00089574 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00089572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66444 0.00232 0.00000 0.00378 0.00355 2.66799 R2 2.79914 0.00150 0.00000 0.01146 0.01132 2.81047 R3 2.30766 0.00010 0.00000 -0.00073 -0.00073 2.30693 R4 2.65541 0.00158 0.00000 0.00832 0.00831 2.66372 R5 2.82809 0.00070 0.00000 -0.01259 -0.01237 2.81572 R6 2.30661 0.00033 0.00000 -0.00069 -0.00069 2.30591 R7 2.66284 0.00405 0.00000 -0.00298 -0.00372 2.65912 R8 2.06850 -0.00018 0.00000 -0.00160 -0.00160 2.06691 R9 3.98056 -0.00010 0.00000 0.04271 0.04199 4.02255 R10 2.06003 0.00076 0.00000 0.00240 0.00240 2.06244 R11 4.16025 0.00051 0.00000 -0.03041 -0.03028 4.12997 R12 2.65922 -0.00779 0.00000 -0.05223 -0.05141 2.60780 R13 2.63959 0.00032 0.00000 0.00137 0.00251 2.64210 R14 2.08007 -0.00043 0.00000 0.00052 0.00052 2.08059 R15 2.08560 -0.00065 0.00000 -0.00180 -0.00180 2.08380 R16 2.80748 0.00759 0.00000 0.04207 0.04178 2.84926 R17 2.59664 0.01993 0.00000 0.05106 0.05132 2.64796 R18 2.07866 0.00128 0.00000 0.00594 0.00594 2.08459 R19 2.82268 0.00051 0.00000 -0.00996 -0.00975 2.81292 R20 2.07889 0.00117 0.00000 0.00129 0.00129 2.08018 R21 2.87299 0.00106 0.00000 0.00579 0.00549 2.87848 R22 2.11864 0.00005 0.00000 0.00063 0.00063 2.11927 R23 2.12950 -0.00022 0.00000 0.00020 0.00020 2.12970 R24 2.12473 0.00020 0.00000 -0.00256 -0.00256 2.12217 R25 2.12455 0.00030 0.00000 0.00055 0.00055 2.12510 A1 1.89973 -0.00011 0.00000 0.00496 0.00393 1.90365 A2 2.02790 -0.00010 0.00000 -0.00142 -0.00095 2.02695 A3 2.35494 0.00021 0.00000 -0.00295 -0.00252 2.35242 A4 1.87933 0.00110 0.00000 0.00692 0.00570 1.88503 A5 1.90938 -0.00097 0.00000 -0.01151 -0.01221 1.89717 A6 2.02940 0.00054 0.00000 0.00179 0.00177 2.03117 A7 2.34315 0.00046 0.00000 0.01168 0.01164 2.35479 A8 1.85005 0.00117 0.00000 0.02354 0.02359 1.87364 A9 2.07620 -0.00036 0.00000 0.00972 0.00855 2.08474 A10 1.81045 -0.00066 0.00000 -0.00638 -0.00564 1.80481 A11 2.20248 -0.00072 0.00000 -0.00868 -0.00842 2.19406 A12 1.84108 0.00125 0.00000 0.02360 0.02042 1.86150 A13 1.59976 -0.00080 0.00000 -0.05610 -0.05456 1.54520 A14 1.87892 -0.00108 0.00000 -0.01267 -0.01405 1.86488 A15 2.13214 -0.00017 0.00000 -0.01604 -0.01609 2.11605 A16 1.62071 0.00220 0.00000 0.07875 0.08085 1.70156 A17 2.19977 0.00128 0.00000 0.01018 0.01049 2.21026 A18 1.89143 -0.00098 0.00000 0.00132 -0.00160 1.88983 A19 1.56408 -0.00108 0.00000 -0.02763 -0.02632 1.53776 A20 2.06573 0.00166 0.00000 0.00188 0.00172 2.06745 A21 2.10410 -0.00138 0.00000 0.00014 0.00020 2.10430 A22 2.09918 -0.00027 0.00000 -0.00211 -0.00209 2.09709 A23 1.66889 0.00172 0.00000 0.01748 0.01673 1.68563 A24 1.74572 -0.00015 0.00000 -0.01045 -0.00956 1.73616 A25 1.66621 -0.00148 0.00000 -0.03247 -0.03300 1.63321 A26 2.08372 -0.00173 0.00000 0.00192 0.00213 2.08585 A27 2.10240 0.00209 0.00000 0.01012 0.01032 2.11272 A28 2.02008 -0.00039 0.00000 -0.00179 -0.00243 2.01766 A29 1.70920 -0.00160 0.00000 -0.03188 -0.03278 1.67642 A30 1.66387 0.00068 0.00000 0.04788 0.04523 1.70910 A31 1.63967 0.00157 0.00000 0.04595 0.04503 1.68470 A32 2.15829 -0.00121 0.00000 -0.09291 -0.09153 2.06676 A33 2.06175 -0.00068 0.00000 0.00602 0.00626 2.06800 A34 2.01023 0.00174 0.00000 0.06815 0.06508 2.07531 A35 2.06106 -0.00268 0.00000 -0.00168 -0.00230 2.05876 A36 2.10326 0.00015 0.00000 -0.00830 -0.00816 2.09510 A37 2.10880 0.00247 0.00000 0.00806 0.00836 2.11717 A38 1.97106 -0.00153 0.00000 -0.00618 -0.00589 1.96517 A39 1.92549 0.00064 0.00000 0.01223 0.01196 1.93744 A40 1.87349 0.00044 0.00000 -0.00943 -0.00931 1.86419 A41 1.92813 0.00063 0.00000 -0.00958 -0.00963 1.91850 A42 1.89868 0.00015 0.00000 0.01615 0.01607 1.91475 A43 1.86277 -0.00027 0.00000 -0.00286 -0.00277 1.86001 A44 1.97705 0.00115 0.00000 0.00042 0.00038 1.97742 A45 1.91069 0.00023 0.00000 0.00465 0.00483 1.91552 A46 1.89436 -0.00076 0.00000 -0.00925 -0.00944 1.88492 A47 1.90632 -0.00040 0.00000 0.00470 0.00434 1.91066 A48 1.91336 -0.00032 0.00000 -0.00332 -0.00298 1.91038 A49 1.85831 0.00002 0.00000 0.00289 0.00291 1.86122 D1 -0.11300 0.00077 0.00000 0.08365 0.08502 -0.02798 D2 2.99655 0.00083 0.00000 0.09909 0.10088 3.09743 D3 0.11198 -0.00112 0.00000 -0.08871 -0.08890 0.02308 D4 2.87567 -0.00078 0.00000 -0.13203 -0.13122 2.74445 D5 -1.81325 -0.00068 0.00000 -0.11613 -0.11388 -1.92712 D6 -2.98899 -0.00119 0.00000 -0.10839 -0.10905 -3.09805 D7 -0.22530 -0.00085 0.00000 -0.15170 -0.15138 -0.37668 D8 1.36897 -0.00075 0.00000 -0.13580 -0.13403 1.23494 D9 0.07316 -0.00034 0.00000 -0.04999 -0.05095 0.02221 D10 -3.02234 -0.00087 0.00000 -0.08633 -0.08756 -3.10990 D11 -0.00354 -0.00028 0.00000 -0.00443 -0.00422 -0.00776 D12 -2.61105 -0.00021 0.00000 -0.03965 -0.04049 -2.65154 D13 1.93124 0.00127 0.00000 0.02781 0.02505 1.95629 D14 3.08035 0.00037 0.00000 0.04048 0.04150 3.12184 D15 0.47283 0.00044 0.00000 0.00526 0.00522 0.47806 D16 -1.26806 0.00192 0.00000 0.07272 0.07076 -1.19730 D17 -0.06416 0.00079 0.00000 0.05499 0.05508 -0.00908 D18 -2.80917 0.00086 0.00000 0.10800 0.10820 -2.70097 D19 1.66820 0.00246 0.00000 0.13868 0.13951 1.80771 D20 2.49278 0.00092 0.00000 0.10216 0.10211 2.59489 D21 -0.25223 0.00100 0.00000 0.15518 0.15523 -0.09700 D22 -2.05804 0.00260 0.00000 0.18586 0.18653 -1.87151 D23 -1.97728 0.00055 0.00000 0.04325 0.04297 -1.93431 D24 1.56090 0.00063 0.00000 0.09626 0.09609 1.65699 D25 -0.24492 0.00223 0.00000 0.12694 0.12740 -0.11752 D26 -0.73535 0.00044 0.00000 -0.12593 -0.12591 -0.86126 D27 1.38011 -0.00093 0.00000 -0.12160 -0.12143 1.25868 D28 -2.85430 -0.00173 0.00000 -0.13361 -0.13332 -2.98762 D29 1.20601 0.00194 0.00000 -0.09377 -0.09438 1.11162 D30 -2.96172 0.00056 0.00000 -0.08944 -0.08991 -3.05163 D31 -0.91295 -0.00024 0.00000 -0.10145 -0.10179 -1.01474 D32 -2.83632 0.00118 0.00000 -0.11811 -0.11870 -2.95502 D33 -0.72086 -0.00019 0.00000 -0.11378 -0.11422 -0.83508 D34 1.32791 -0.00099 0.00000 -0.12579 -0.12611 1.20180 D35 1.12235 -0.00006 0.00000 -0.09362 -0.09290 1.02944 D36 -1.06113 0.00136 0.00000 -0.00230 -0.00142 -1.06255 D37 -3.08167 -0.00069 0.00000 -0.08337 -0.08355 3.11796 D38 -0.79170 0.00044 0.00000 -0.10950 -0.10865 -0.90035 D39 -2.97518 0.00187 0.00000 -0.01818 -0.01716 -2.99234 D40 1.28747 -0.00019 0.00000 -0.09925 -0.09930 1.18817 D41 -3.02830 -0.00024 0.00000 -0.10934 -0.10892 -3.13722 D42 1.07141 0.00118 0.00000 -0.01802 -0.01743 1.05397 D43 -0.94913 -0.00087 0.00000 -0.09909 -0.09957 -1.04870 D44 -1.17885 0.00032 0.00000 0.02591 0.02715 -1.15170 D45 -3.00865 -0.00012 0.00000 0.02706 0.02760 -2.98105 D46 0.56169 0.00005 0.00000 0.00043 0.00062 0.56231 D47 1.78313 0.00040 0.00000 0.02519 0.02584 1.80897 D48 -0.04667 -0.00004 0.00000 0.02634 0.02629 -0.02038 D49 -2.75951 0.00013 0.00000 -0.00029 -0.00069 -2.76020 D50 -0.05312 -0.00010 0.00000 -0.00763 -0.00789 -0.06102 D51 2.93774 -0.00030 0.00000 -0.02118 -0.02187 2.91587 D52 -3.01563 -0.00006 0.00000 -0.00715 -0.00683 -3.02246 D53 -0.02476 -0.00026 0.00000 -0.02070 -0.02081 -0.04557 D54 1.37672 0.00034 0.00000 -0.00567 -0.00698 1.36974 D55 -0.75540 -0.00011 0.00000 -0.01541 -0.01640 -0.77180 D56 -2.77714 0.00016 0.00000 -0.01625 -0.01722 -2.79436 D57 -0.36533 -0.00119 0.00000 -0.00834 -0.00821 -0.37353 D58 -2.49745 -0.00164 0.00000 -0.01808 -0.01763 -2.51508 D59 1.76400 -0.00137 0.00000 -0.01892 -0.01845 1.74555 D60 -3.09306 -0.00068 0.00000 -0.03478 -0.03511 -3.12817 D61 1.05800 -0.00113 0.00000 -0.04452 -0.04453 1.01347 D62 -0.96374 -0.00086 0.00000 -0.04536 -0.04535 -1.00909 D63 1.10528 0.00047 0.00000 0.04767 0.04644 1.15171 D64 -1.88509 0.00089 0.00000 0.06274 0.06211 -1.82299 D65 2.88305 -0.00017 0.00000 0.05792 0.05615 2.93920 D66 -0.10732 0.00025 0.00000 0.07299 0.07182 -0.03550 D67 -0.61939 -0.00029 0.00000 0.01115 0.01161 -0.60778 D68 2.67343 0.00013 0.00000 0.02622 0.02727 2.70070 D69 -0.99879 -0.00020 0.00000 -0.01261 -0.01108 -1.00987 D70 1.16845 -0.00001 0.00000 -0.02038 -0.01897 1.14949 D71 -3.09142 0.00025 0.00000 -0.02264 -0.02128 -3.11270 D72 0.76693 -0.00128 0.00000 -0.02247 -0.02215 0.74478 D73 2.93418 -0.00109 0.00000 -0.03024 -0.03003 2.90414 D74 -1.32570 -0.00083 0.00000 -0.03250 -0.03235 -1.35804 D75 -2.70537 -0.00194 0.00000 -0.09726 -0.09883 -2.80421 D76 -0.53813 -0.00176 0.00000 -0.10503 -0.10672 -0.64485 D77 1.48518 -0.00149 0.00000 -0.10729 -0.10903 1.37615 D78 -0.26148 -0.00049 0.00000 0.00977 0.00952 -0.25195 D79 1.87307 0.00032 0.00000 0.01947 0.01920 1.89228 D80 -2.38016 -0.00007 0.00000 0.02375 0.02349 -2.35667 D81 -2.42727 -0.00068 0.00000 0.00558 0.00549 -2.42178 D82 -0.29272 0.00013 0.00000 0.01528 0.01516 -0.27755 D83 1.73724 -0.00026 0.00000 0.01957 0.01945 1.75669 D84 1.81662 -0.00079 0.00000 0.00497 0.00494 1.82156 D85 -2.33201 0.00001 0.00000 0.01467 0.01461 -2.31740 D86 -0.30206 -0.00037 0.00000 0.01895 0.01890 -0.28316 Item Value Threshold Converged? Maximum Force 0.019927 0.000450 NO RMS Force 0.002078 0.000300 NO Maximum Displacement 0.354378 0.001800 NO RMS Displacement 0.073950 0.001200 NO Predicted change in Energy=-4.912414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.759414 -1.096580 -0.026698 2 8 0 2.408290 0.029115 0.525622 3 6 0 1.784180 1.185533 0.015617 4 6 0 0.667651 0.770478 -0.879502 5 6 0 0.646867 -0.636366 -0.899801 6 1 0 0.366005 1.425355 -1.701972 7 1 0 0.252510 -1.270499 -1.695728 8 8 0 2.216544 -2.185763 0.281536 9 8 0 2.251603 2.255265 0.370817 10 6 0 -0.725261 0.831626 1.393091 11 6 0 -1.071150 1.391134 0.179962 12 6 0 -1.004242 -1.315781 0.360588 13 6 0 -0.650309 -0.561333 1.487094 14 1 0 -0.766900 -2.393048 0.354510 15 1 0 -0.988314 2.481973 0.041570 16 6 0 -2.100828 -0.815652 -0.512972 17 6 0 -2.012585 0.684454 -0.762193 18 1 0 -1.696879 0.869630 -1.823877 19 1 0 -3.032039 1.144327 -0.644513 20 1 0 -0.350470 1.462318 2.214041 21 1 0 -0.177132 -1.029835 2.363643 22 1 0 -2.118405 -1.365041 -1.490497 23 1 0 -3.069710 -1.057785 0.009273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411838 0.000000 3 C 2.282640 1.409582 0.000000 4 C 2.324893 2.356654 1.490015 0.000000 5 C 1.487235 2.361632 2.334693 1.407145 0.000000 6 H 3.332910 3.329052 2.240278 1.093760 2.230035 7 H 2.255364 3.357198 3.362560 2.236997 1.091394 8 O 1.220776 2.236521 3.409295 3.533616 2.502014 9 O 3.411032 2.237021 1.220237 2.505353 3.542765 10 C 3.450709 3.348981 2.884438 2.666200 3.048786 11 C 3.774060 3.752477 2.867436 2.128639 2.868489 12 C 2.799256 3.671697 3.761765 2.947122 2.185486 13 C 2.895655 3.260075 3.338192 3.018529 2.717640 14 H 2.865033 3.997248 4.407846 3.686275 2.580304 15 H 4.512284 4.217551 3.060743 2.553391 3.644727 16 C 3.900878 4.703664 4.401981 3.211640 2.780577 17 C 4.235683 4.651029 3.907876 2.684180 2.972573 18 H 4.363691 4.804063 3.949849 2.548073 2.935147 19 H 5.325541 5.675394 4.861423 3.725948 4.095167 20 H 4.002559 3.537738 3.076752 3.329447 3.885250 21 H 3.077075 3.344264 3.777277 3.804310 3.388784 22 H 4.153584 5.147754 4.899385 3.563125 2.920037 23 H 4.829414 5.608605 5.347220 4.254449 3.849280 6 7 8 9 10 6 H 0.000000 7 H 2.698249 0.000000 8 O 4.516522 2.933379 0.000000 9 O 2.922445 4.549505 4.442064 0.000000 10 C 3.335085 3.862094 4.358257 3.454492 0.000000 11 C 2.368176 3.514908 4.859367 3.438581 1.379990 12 C 3.693989 2.410376 3.337151 4.832494 2.399010 13 C 3.892296 3.383542 3.508701 4.195283 1.398138 14 H 4.482499 2.550057 2.991527 5.542423 3.388053 15 H 2.447562 4.317278 5.667138 3.264485 2.149291 16 C 3.538516 2.672825 4.598711 5.399563 2.870329 17 C 2.662669 3.134323 5.216612 4.683424 2.514779 18 H 2.139902 2.897704 5.392872 4.725164 3.360710 19 H 3.569860 4.210071 6.284480 5.493811 3.093677 20 H 3.981188 4.808135 4.861340 3.285882 1.100999 21 H 4.780395 4.089132 3.376540 4.545547 2.169667 22 H 3.742101 2.381657 4.754520 5.972276 3.883462 23 H 4.571486 3.740243 5.412110 6.278805 3.313799 11 12 13 14 15 11 C 0.000000 12 C 2.713760 0.000000 13 C 2.387014 1.401241 0.000000 14 H 3.800404 1.103119 2.156738 0.000000 15 H 1.102698 3.811162 3.386074 4.890070 0.000000 16 C 2.531857 1.488536 2.483737 2.240550 3.524136 17 C 1.507764 2.505661 2.909824 3.502824 2.219513 18 H 2.163070 3.166647 3.755728 4.031786 2.565464 19 H 2.141438 3.342801 3.622936 4.317629 2.537089 20 H 2.159149 3.403019 2.171064 4.300595 2.483177 21 H 3.380655 2.185887 1.100785 2.498558 4.287520 22 H 3.388757 2.161089 3.415743 2.507472 4.292301 23 H 3.165530 2.110958 2.878180 2.684222 4.106475 16 17 18 19 20 16 C 0.000000 17 C 1.523226 0.000000 18 H 2.172975 1.123001 0.000000 19 H 2.173931 1.124553 1.802501 0.000000 20 H 3.960998 3.496522 4.297543 3.932336 0.000000 21 H 3.467188 4.009804 4.842821 4.682572 2.502649 22 H 1.121469 2.177626 2.298386 2.801311 4.984291 23 H 1.126987 2.179007 2.993331 2.297423 4.313489 21 22 23 21 H 0.000000 22 H 4.328429 0.000000 23 H 3.729725 1.802415 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 -1.416116 1.181469 -0.255767 2 8 0 -2.148219 0.076211 0.229739 3 6 0 -1.515863 -1.098778 -0.224628 4 6 0 -0.308718 -0.718188 -1.010819 5 6 0 -0.242274 0.687328 -1.023743 6 1 0 0.047347 -1.381473 -1.804280 7 1 0 0.243798 1.309479 -1.777269 8 8 0 -1.865673 2.284193 0.012920 9 8 0 -2.047355 -2.153622 0.081640 10 6 0 0.864797 -0.825104 1.380845 11 6 0 1.304104 -1.394105 0.202872 12 6 0 1.305186 1.313412 0.386836 13 6 0 0.824928 0.569437 1.472805 14 1 0 1.103146 2.397607 0.362892 15 1 0 1.200481 -2.481678 0.053242 16 6 0 2.461942 0.779878 -0.383227 17 6 0 2.350454 -0.716492 -0.645270 18 1 0 2.128969 -0.890702 -1.732342 19 1 0 3.339756 -1.208262 -0.435361 20 1 0 0.395983 -1.444454 2.161113 21 1 0 0.287326 1.051777 2.303502 22 1 0 2.587243 1.329325 -1.352814 23 1 0 3.385282 0.990990 0.227491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601288 0.8568369 0.6501443 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 468.6847059970 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.020634 -0.002224 0.008561 Ang= 2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496509893385E-01 A.U. after 15 cycles NFock= 14 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 0.001208418 0.000603624 -0.000027577 2 8 -0.000277483 -0.000283167 -0.000979044 3 6 0.000396684 -0.003043567 0.001490539 4 6 0.000138974 0.002961911 -0.004310682 5 6 0.000138643 -0.002023224 0.003474118 6 1 -0.000005933 0.000555713 -0.000713815 7 1 0.000154668 0.000100625 -0.000519945 8 8 -0.000355274 0.000268313 0.000558803 9 8 -0.000153787 -0.000389624 -0.000056637 10 6 0.003450729 -0.007532026 0.012363961 11 6 -0.011655100 0.002759367 -0.018815884 12 6 0.005523296 0.003836686 0.010871609 13 6 -0.002155430 -0.003121394 -0.005353861 14 1 -0.002157615 0.000742991 -0.002882196 15 1 0.000064562 0.000099551 -0.001364989 16 6 0.002125127 0.000413024 -0.000351892 17 6 0.003775666 0.003633666 0.006480313 18 1 -0.000958210 0.000809835 0.000353090 19 1 0.000415009 -0.000491349 0.000637678 20 1 0.000072526 -0.000039738 0.000628960 21 1 -0.000534566 -0.000633834 -0.000829721 22 1 0.000985751 0.000046472 0.000102166 23 1 -0.000196654 0.000726145 -0.000754993 ------------------------------------------------------------------- Cartesian Forces: Max 0.018815884 RMS 0.003959023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014175705 RMS 0.001698885 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 9 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 --- -0.08042 -0.00416 0.00392 0.00537 0.00881 Eigenvalues --- 0.01024 0.01315 0.01353 0.01711 0.01989 Eigenvalues --- 0.02211 0.02775 0.02884 0.03028 0.03171 Eigenvalues --- 0.03434 0.03634 0.03875 0.03905 0.04043 Eigenvalues --- 0.04135 0.04241 0.04314 0.04552 0.05114 Eigenvalues --- 0.06065 0.06555 0.06843 0.06910 0.07295 Eigenvalues --- 0.08850 0.09766 0.10352 0.10640 0.11684 Eigenvalues --- 0.13479 0.15002 0.16785 0.17016 0.23894 Eigenvalues --- 0.26219 0.29561 0.30409 0.31913 0.32438 Eigenvalues --- 0.32580 0.33527 0.34634 0.35160 0.36526 Eigenvalues --- 0.36640 0.36954 0.37337 0.40129 0.40260 Eigenvalues --- 0.41088 0.44709 0.46195 0.51346 0.58718 Eigenvalues --- 0.67803 1.18666 1.19503 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D22 1 -0.61457 -0.55584 -0.12316 0.12167 -0.11680 D12 D68 R12 D49 D24 1 0.11143 -0.10910 0.10681 0.10268 0.10243 RFO step: Lambda0=6.278875206D-07 Lambda=-5.39452623D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07918086 RMS(Int)= 0.00305172 Iteration 2 RMS(Cart)= 0.00393270 RMS(Int)= 0.00075095 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00075093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66799 -0.00134 0.00000 -0.00331 -0.00260 2.66539 R2 2.81047 -0.00001 0.00000 -0.00266 -0.00262 2.80785 R3 2.30693 -0.00023 0.00000 -0.00079 -0.00079 2.30615 R4 2.66372 -0.00040 0.00000 0.00063 0.00103 2.66475 R5 2.81572 0.00044 0.00000 0.00431 0.00386 2.81959 R6 2.30591 -0.00042 0.00000 -0.00049 -0.00049 2.30542 R7 2.65912 0.00108 0.00000 0.00174 0.00085 2.65997 R8 2.06691 0.00087 0.00000 0.00301 0.00301 2.06992 R9 4.02255 0.00218 0.00000 0.01873 0.01876 4.04130 R10 2.06244 0.00026 0.00000 0.00153 0.00153 2.06397 R11 4.12997 -0.00052 0.00000 -0.03134 -0.03152 4.09845 R12 2.60780 0.01418 0.00000 0.07720 0.07710 2.68491 R13 2.64210 -0.00119 0.00000 0.00481 0.00447 2.64657 R14 2.08059 0.00047 0.00000 -0.00115 -0.00115 2.07943 R15 2.08380 0.00027 0.00000 -0.00008 -0.00008 2.08371 R16 2.84926 -0.00971 0.00000 -0.06455 -0.06447 2.78479 R17 2.64796 -0.00764 0.00000 -0.00931 -0.00958 2.63838 R18 2.08459 -0.00117 0.00000 -0.00453 -0.00453 2.08006 R19 2.81292 0.00011 0.00000 -0.00096 -0.00061 2.81232 R20 2.08018 -0.00062 0.00000 -0.00096 -0.00096 2.07923 R21 2.87848 -0.00010 0.00000 -0.00161 -0.00097 2.87751 R22 2.11927 -0.00013 0.00000 0.00464 0.00464 2.12390 R23 2.12970 -0.00034 0.00000 -0.00391 -0.00391 2.12579 R24 2.12217 -0.00047 0.00000 0.00126 0.00126 2.12342 R25 2.12510 -0.00051 0.00000 0.00070 0.00070 2.12580 A1 1.90365 -0.00046 0.00000 -0.00809 -0.00848 1.89517 A2 2.02695 0.00000 0.00000 0.00254 0.00269 2.02964 A3 2.35242 0.00046 0.00000 0.00530 0.00544 2.35786 A4 1.88503 0.00026 0.00000 0.00162 0.00160 1.88663 A5 1.89717 0.00103 0.00000 0.00699 0.00588 1.90305 A6 2.03117 -0.00057 0.00000 -0.00245 -0.00193 2.02925 A7 2.35479 -0.00046 0.00000 -0.00463 -0.00410 2.35069 A8 1.87364 -0.00199 0.00000 -0.01615 -0.01554 1.85809 A9 2.08474 0.00100 0.00000 0.01081 0.01069 2.09543 A10 1.80481 0.00180 0.00000 0.01978 0.01997 1.82478 A11 2.19406 0.00100 0.00000 -0.00371 -0.00436 2.18971 A12 1.86150 -0.00098 0.00000 -0.01513 -0.01606 1.84545 A13 1.54520 -0.00044 0.00000 0.01452 0.01491 1.56011 A14 1.86488 0.00117 0.00000 0.01572 0.01510 1.87998 A15 2.11605 0.00009 0.00000 0.00198 0.00190 2.11796 A16 1.70156 -0.00096 0.00000 0.01647 0.01704 1.71860 A17 2.21026 -0.00141 0.00000 0.00044 0.00020 2.21046 A18 1.88983 0.00050 0.00000 0.03446 0.03279 1.92262 A19 1.53776 0.00065 0.00000 -0.08231 -0.08206 1.45569 A20 2.06745 -0.00141 0.00000 0.00176 0.00116 2.06861 A21 2.10430 0.00120 0.00000 -0.00566 -0.00557 2.09873 A22 2.09709 0.00024 0.00000 -0.00133 -0.00145 2.09564 A23 1.68563 -0.00108 0.00000 0.00436 0.00493 1.69056 A24 1.73616 0.00010 0.00000 0.03307 0.03313 1.76929 A25 1.63321 0.00088 0.00000 0.01925 0.01792 1.65113 A26 2.08585 0.00120 0.00000 -0.02495 -0.02564 2.06022 A27 2.11272 -0.00118 0.00000 -0.02193 -0.02263 2.09009 A28 2.01766 0.00001 0.00000 0.02535 0.02516 2.04281 A29 1.67642 0.00252 0.00000 -0.01879 -0.01812 1.65831 A30 1.70910 -0.00025 0.00000 0.02653 0.02668 1.73579 A31 1.68470 -0.00204 0.00000 -0.02808 -0.02882 1.65588 A32 2.06676 0.00039 0.00000 0.02045 0.02051 2.08728 A33 2.06800 0.00024 0.00000 0.01136 0.00986 2.07786 A34 2.07531 -0.00072 0.00000 -0.02354 -0.02240 2.05291 A35 2.05876 0.00072 0.00000 0.00181 0.00135 2.06011 A36 2.09510 0.00077 0.00000 0.00683 0.00699 2.10209 A37 2.11717 -0.00144 0.00000 -0.00831 -0.00808 2.10909 A38 1.96517 0.00204 0.00000 0.03324 0.03033 1.99550 A39 1.93744 -0.00060 0.00000 -0.02890 -0.02715 1.91029 A40 1.86419 -0.00040 0.00000 0.01889 0.01874 1.88293 A41 1.91850 -0.00066 0.00000 -0.01412 -0.01322 1.90528 A42 1.91475 -0.00097 0.00000 -0.00399 -0.00382 1.91093 A43 1.86001 0.00050 0.00000 -0.00612 -0.00644 1.85357 A44 1.97742 -0.00026 0.00000 0.01269 0.00955 1.98698 A45 1.91552 -0.00058 0.00000 0.00175 0.00207 1.91759 A46 1.88492 0.00058 0.00000 -0.00761 -0.00598 1.87893 A47 1.91066 0.00051 0.00000 -0.01277 -0.01114 1.89952 A48 1.91038 -0.00010 0.00000 -0.00424 -0.00401 1.90637 A49 1.86122 -0.00015 0.00000 0.01024 0.00974 1.87095 D1 -0.02798 0.00006 0.00000 0.00108 0.00113 -0.02684 D2 3.09743 0.00019 0.00000 -0.01190 -0.01179 3.08564 D3 0.02308 0.00023 0.00000 -0.03305 -0.03334 -0.01027 D4 2.74445 -0.00044 0.00000 0.00619 0.00607 2.75052 D5 -1.92712 -0.00025 0.00000 -0.08054 -0.08002 -2.00715 D6 -3.09805 0.00008 0.00000 -0.01654 -0.01684 -3.11489 D7 -0.37668 -0.00059 0.00000 0.02270 0.02258 -0.35410 D8 1.23494 -0.00040 0.00000 -0.06403 -0.06352 1.17142 D9 0.02221 -0.00029 0.00000 0.03016 0.03023 0.05244 D10 -3.10990 -0.00025 0.00000 0.03879 0.03892 -3.07098 D11 -0.00776 0.00045 0.00000 -0.05114 -0.05083 -0.05858 D12 -2.65154 0.00021 0.00000 -0.03348 -0.03292 -2.68446 D13 1.95629 -0.00063 0.00000 -0.06567 -0.06628 1.89001 D14 3.12184 0.00040 0.00000 -0.06202 -0.06176 3.06009 D15 0.47806 0.00016 0.00000 -0.04435 -0.04385 0.43421 D16 -1.19730 -0.00068 0.00000 -0.07654 -0.07721 -1.27451 D17 -0.00908 -0.00040 0.00000 0.04987 0.04986 0.04079 D18 -2.70097 -0.00021 0.00000 0.00706 0.00691 -2.69406 D19 1.80771 -0.00080 0.00000 0.08857 0.08969 1.89740 D20 2.59489 -0.00023 0.00000 0.03572 0.03591 2.63080 D21 -0.09700 -0.00004 0.00000 -0.00709 -0.00704 -0.10404 D22 -1.87151 -0.00063 0.00000 0.07442 0.07574 -1.79577 D23 -1.93431 -0.00114 0.00000 0.04117 0.04090 -1.89341 D24 1.65699 -0.00095 0.00000 -0.00164 -0.00206 1.65493 D25 -0.11752 -0.00153 0.00000 0.07987 0.08072 -0.03680 D26 -0.86126 0.00038 0.00000 -0.07069 -0.06971 -0.93096 D27 1.25868 0.00137 0.00000 -0.08767 -0.08692 1.17176 D28 -2.98762 0.00159 0.00000 -0.05238 -0.05066 -3.03828 D29 1.11162 -0.00145 0.00000 -0.08608 -0.08491 1.02671 D30 -3.05163 -0.00046 0.00000 -0.10305 -0.10213 3.12943 D31 -1.01474 -0.00024 0.00000 -0.06777 -0.06587 -1.08061 D32 -2.95502 -0.00073 0.00000 -0.08778 -0.08746 -3.04248 D33 -0.83508 0.00026 0.00000 -0.10475 -0.10467 -0.93976 D34 1.20180 0.00048 0.00000 -0.06947 -0.06841 1.13339 D35 1.02944 -0.00054 0.00000 -0.05155 -0.05189 0.97755 D36 -1.06255 -0.00145 0.00000 -0.07380 -0.07421 -1.13676 D37 3.11796 -0.00019 0.00000 -0.04878 -0.04978 3.06818 D38 -0.90035 -0.00155 0.00000 -0.08436 -0.08525 -0.98560 D39 -2.99234 -0.00246 0.00000 -0.10661 -0.10757 -3.09991 D40 1.18817 -0.00121 0.00000 -0.08159 -0.08314 1.10503 D41 -3.13722 -0.00040 0.00000 -0.05988 -0.05977 3.08620 D42 1.05397 -0.00132 0.00000 -0.08214 -0.08209 0.97188 D43 -1.04870 -0.00006 0.00000 -0.05711 -0.05766 -1.10636 D44 -1.15170 -0.00003 0.00000 0.00676 0.00827 -1.14343 D45 -2.98105 0.00020 0.00000 -0.02825 -0.02649 -3.00754 D46 0.56231 0.00009 0.00000 0.02782 0.02765 0.58997 D47 1.80897 0.00014 0.00000 -0.02601 -0.02525 1.78372 D48 -0.02038 0.00036 0.00000 -0.06101 -0.06001 -0.08039 D49 -2.76020 0.00026 0.00000 -0.00494 -0.00586 -2.76606 D50 -0.06102 0.00048 0.00000 0.00479 0.00460 -0.05642 D51 2.91587 0.00064 0.00000 0.00621 0.00561 2.92149 D52 -3.02246 0.00020 0.00000 0.03788 0.03850 -2.98396 D53 -0.04557 0.00037 0.00000 0.03930 0.03951 -0.00606 D54 1.36974 -0.00082 0.00000 -0.08605 -0.08578 1.28396 D55 -0.77180 -0.00087 0.00000 -0.07971 -0.07960 -0.85140 D56 -2.79436 -0.00070 0.00000 -0.08859 -0.08895 -2.88331 D57 -0.37353 0.00011 0.00000 -0.09947 -0.09844 -0.47197 D58 -2.51508 0.00006 0.00000 -0.09314 -0.09226 -2.60733 D59 1.74555 0.00023 0.00000 -0.10202 -0.10161 1.64394 D60 -3.12817 -0.00026 0.00000 -0.03499 -0.03390 3.12111 D61 1.01347 -0.00031 0.00000 -0.02866 -0.02772 0.98575 D62 -1.00909 -0.00014 0.00000 -0.03753 -0.03707 -1.04616 D63 1.15171 -0.00010 0.00000 0.00627 0.00522 1.15693 D64 -1.82299 -0.00050 0.00000 0.00332 0.00270 -1.82029 D65 2.93920 0.00115 0.00000 0.03084 0.03030 2.96950 D66 -0.03550 0.00076 0.00000 0.02788 0.02779 -0.00771 D67 -0.60778 0.00077 0.00000 0.04713 0.04706 -0.56072 D68 2.70070 0.00038 0.00000 0.04417 0.04454 2.74524 D69 -1.00987 -0.00117 0.00000 -0.07493 -0.07451 -1.08438 D70 1.14949 -0.00098 0.00000 -0.09073 -0.09048 1.05901 D71 -3.11270 -0.00092 0.00000 -0.10227 -0.10184 3.06865 D72 0.74478 0.00063 0.00000 -0.11032 -0.11010 0.63469 D73 2.90414 0.00081 0.00000 -0.12613 -0.12607 2.77807 D74 -1.35804 0.00087 0.00000 -0.13766 -0.13743 -1.49548 D75 -2.80421 0.00050 0.00000 -0.08356 -0.08374 -2.88795 D76 -0.64485 0.00069 0.00000 -0.09937 -0.09971 -0.74456 D77 1.37615 0.00075 0.00000 -0.11090 -0.11108 1.26507 D78 -0.25195 0.00101 0.00000 0.13560 0.13687 -0.11508 D79 1.89228 0.00046 0.00000 0.13726 0.13791 2.03018 D80 -2.35667 0.00051 0.00000 0.13988 0.14103 -2.21564 D81 -2.42178 0.00081 0.00000 0.15982 0.16060 -2.26118 D82 -0.27755 0.00026 0.00000 0.16148 0.16164 -0.11591 D83 1.75669 0.00031 0.00000 0.16409 0.16476 1.92144 D84 1.82156 0.00116 0.00000 0.17785 0.17814 1.99969 D85 -2.31740 0.00061 0.00000 0.17952 0.17918 -2.13822 D86 -0.28316 0.00066 0.00000 0.18213 0.18230 -0.10087 Item Value Threshold Converged? Maximum Force 0.014176 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.402836 0.001800 NO RMS Displacement 0.079344 0.001200 NO Predicted change in Energy=-3.821456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.752614 -1.067168 0.061392 2 8 0 2.418259 0.088394 0.520735 3 6 0 1.811386 1.211039 -0.079121 4 6 0 0.657262 0.755625 -0.907880 5 6 0 0.650412 -0.650491 -0.843748 6 1 0 0.325843 1.354367 -1.763140 7 1 0 0.236104 -1.335032 -1.587163 8 8 0 2.199729 -2.136403 0.443626 9 8 0 2.323658 2.292641 0.157645 10 6 0 -0.723222 0.791580 1.418299 11 6 0 -1.070079 1.394232 0.179289 12 6 0 -1.022783 -1.335892 0.353904 13 6 0 -0.666995 -0.605974 1.489656 14 1 0 -0.834756 -2.420012 0.323542 15 1 0 -0.987112 2.490515 0.094869 16 6 0 -2.063724 -0.790279 -0.559073 17 6 0 -2.028530 0.723802 -0.717106 18 1 0 -1.788707 0.971430 -1.786588 19 1 0 -3.049602 1.142800 -0.499599 20 1 0 -0.311736 1.402421 2.235862 21 1 0 -0.207563 -1.101799 2.357811 22 1 0 -1.962576 -1.269294 -1.570762 23 1 0 -3.069040 -1.102978 -0.162837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410462 0.000000 3 C 2.283292 1.410126 0.000000 4 C 2.337061 2.363736 1.492060 0.000000 5 C 1.485849 2.352243 2.323318 1.407594 0.000000 6 H 3.350884 3.346189 2.250178 1.095354 2.229368 7 H 2.255945 3.351295 3.352339 2.238224 1.092206 8 O 1.220360 2.236834 3.410197 3.545363 2.503128 9 O 3.409350 2.235953 1.219977 2.504923 3.530519 10 C 3.380222 3.342004 2.973626 2.705205 3.013850 11 C 3.746996 3.740361 2.898823 2.138565 2.861396 12 C 2.803676 3.727894 3.834955 2.964640 2.168807 13 C 2.847305 3.307529 3.450358 3.058723 2.679984 14 H 2.931449 4.112553 4.510957 3.718492 2.588338 15 H 4.490470 4.189045 3.082032 2.592164 3.664479 16 C 3.876349 4.693210 4.387722 3.148848 2.732602 17 C 4.255664 4.659391 3.922930 2.692747 3.013544 18 H 4.484625 4.878735 3.991682 2.607962 3.077154 19 H 5.316009 5.661304 4.879617 3.749325 4.126068 20 H 3.884421 3.481551 3.146970 3.352673 3.824157 21 H 3.019443 3.418531 3.919696 3.855215 3.345113 22 H 4.062932 5.040773 4.756031 3.376871 2.781937 23 H 4.826998 5.656597 5.401873 4.230226 3.808242 6 7 8 9 10 6 H 0.000000 7 H 2.696643 0.000000 8 O 4.535057 2.936345 0.000000 9 O 2.925925 4.534561 4.439997 0.000000 10 C 3.396884 3.804680 4.250496 3.622970 0.000000 11 C 2.392325 3.503620 4.819430 3.510706 1.420791 12 C 3.679424 2.313555 3.321664 4.939983 2.397668 13 C 3.925474 3.288454 3.413869 4.372668 1.400503 14 H 4.466225 2.444323 3.050075 5.675579 3.394886 15 H 2.543006 4.354343 5.629028 3.317272 2.169675 16 C 3.429185 2.577389 4.581974 5.409916 2.865174 17 C 2.652333 3.181881 5.235098 4.708289 2.503674 18 H 2.149073 3.075613 5.526310 4.736791 3.382146 19 H 3.610391 4.256562 6.260857 5.534079 3.035414 20 H 4.049794 4.733846 4.694981 3.472287 1.100389 21 H 4.826957 3.976690 3.244929 4.771796 2.175654 22 H 3.486756 2.199724 4.704723 5.834944 3.836364 23 H 4.486061 3.606457 5.403304 6.380762 3.404733 11 12 13 14 15 11 C 0.000000 12 C 2.736112 0.000000 13 C 2.424945 1.396173 0.000000 14 H 3.824218 1.100723 2.163030 0.000000 15 H 1.102654 3.835331 3.411180 4.918209 0.000000 16 C 2.510896 1.488214 2.486385 2.223825 3.514305 17 C 1.473645 2.530006 2.914083 3.520171 2.205704 18 H 2.135384 3.239148 3.805287 4.106646 2.547559 19 H 2.107752 3.313666 3.562606 4.275129 2.534481 20 H 2.191949 3.397898 2.171792 4.305986 2.494781 21 H 3.423458 2.176011 1.100279 2.503858 4.316634 22 H 3.309623 2.142892 3.388905 2.486868 4.226348 23 H 3.216979 2.123309 2.957628 2.638781 4.161013 16 17 18 19 20 16 C 0.000000 17 C 1.522712 0.000000 18 H 2.164727 1.123666 0.000000 19 H 2.170780 1.124925 1.809852 0.000000 20 H 3.960941 3.482517 4.306658 3.878925 0.000000 21 H 3.471396 4.012961 4.896360 4.613047 2.509351 22 H 1.123922 2.169218 2.257798 2.854332 4.934949 23 H 1.124919 2.174166 2.928990 2.270970 4.430971 21 22 23 21 H 0.000000 22 H 4.306020 0.000000 23 H 3.813360 1.798381 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 -1.378123 1.187025 -0.257881 2 8 0 -2.150498 0.115077 0.235846 3 6 0 -1.566252 -1.088021 -0.210996 4 6 0 -0.320507 -0.771979 -0.968942 5 6 0 -0.231758 0.631777 -1.022926 6 1 0 0.043796 -1.461786 -1.737870 7 1 0 0.285279 1.223671 -1.781377 8 8 0 -1.788511 2.308883 -0.008292 9 8 0 -2.162793 -2.114630 0.069282 10 6 0 0.854669 -0.675652 1.465769 11 6 0 1.266338 -1.404409 0.317688 12 6 0 1.374180 1.328907 0.257191 13 6 0 0.879549 0.723674 1.414054 14 1 0 1.257065 2.414640 0.119134 15 1 0 1.122835 -2.497685 0.318697 16 6 0 2.452271 0.648073 -0.510248 17 6 0 2.336520 -0.869882 -0.542906 18 1 0 2.172521 -1.198428 -1.604879 19 1 0 3.307697 -1.322910 -0.200799 20 1 0 0.338784 -1.187793 2.291862 21 1 0 0.380458 1.319265 2.193024 22 1 0 2.466459 1.039774 -1.563609 23 1 0 3.438199 0.939530 -0.053693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602527 0.8512912 0.6457451 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 468.2260853491 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999446 0.030080 -0.001946 0.014125 Ang= 3.82 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) = -0.488013832552E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.002486955 0.003526626 -0.003387213 2 8 0.000477582 0.000619082 -0.000485733 3 6 -0.001848909 -0.001260360 0.001645667 4 6 0.000065802 0.002075449 0.000001896 5 6 -0.004993740 -0.008136279 0.001052027 6 1 0.000703816 0.000212856 0.001025148 7 1 0.004218559 0.000384952 -0.003703827 8 8 -0.000503336 -0.000388801 0.001127161 9 8 -0.000325754 0.000139926 0.000694915 10 6 -0.001205277 0.003232653 -0.019767977 11 6 0.015107501 -0.007427562 0.033258523 12 6 0.001266566 0.007304373 0.005986894 13 6 -0.002413030 0.008782903 -0.002855271 14 1 -0.000296444 -0.000537370 -0.001479364 15 1 0.001912902 -0.000753763 -0.002413625 16 6 -0.001243333 -0.003732164 -0.004158334 17 6 -0.006491729 -0.005577499 -0.005881714 18 1 -0.002090804 0.001494995 -0.000561512 19 1 -0.001241401 -0.000258809 -0.000872302 20 1 -0.001919157 0.000265727 -0.000379248 21 1 -0.000605409 0.000144159 0.000276472 22 1 -0.000758675 -0.000330898 -0.000093358 23 1 -0.000302684 0.000219802 0.000970775 ------------------------------------------------------------------- Cartesian Forces: Max 0.033258523 RMS 0.005790466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023027991 RMS 0.002548334 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 10 17 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 --- -0.08076 -0.00380 0.00143 0.00653 0.00780 Eigenvalues --- 0.00959 0.01221 0.01444 0.01681 0.02042 Eigenvalues --- 0.02214 0.02775 0.02989 0.03122 0.03161 Eigenvalues --- 0.03471 0.03677 0.03906 0.03965 0.04012 Eigenvalues --- 0.04139 0.04296 0.04484 0.04584 0.05163 Eigenvalues --- 0.06185 0.06555 0.06840 0.06906 0.07378 Eigenvalues --- 0.08858 0.09765 0.10283 0.10613 0.11591 Eigenvalues --- 0.13429 0.15012 0.16593 0.16984 0.23908 Eigenvalues --- 0.26337 0.29566 0.30700 0.31974 0.32434 Eigenvalues --- 0.32557 0.33525 0.34860 0.35234 0.36513 Eigenvalues --- 0.36776 0.36974 0.37400 0.40130 0.40291 Eigenvalues --- 0.41077 0.45066 0.46397 0.51643 0.58867 Eigenvalues --- 0.67927 1.18665 1.19505 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D22 1 -0.60957 -0.56066 -0.12380 0.12315 -0.11730 D68 D12 R12 D67 D72 1 -0.11136 0.11065 0.10913 -0.10581 0.10303 RFO step: Lambda0=1.064439997D-05 Lambda=-6.10875199D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09425140 RMS(Int)= 0.00395393 Iteration 2 RMS(Cart)= 0.00487915 RMS(Int)= 0.00159314 Iteration 3 RMS(Cart)= 0.00001179 RMS(Int)= 0.00159312 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66539 -0.00051 0.00000 0.00023 0.00045 2.66584 R2 2.80785 0.00010 0.00000 0.00579 0.00563 2.81348 R3 2.30615 0.00051 0.00000 0.00100 0.00100 2.30715 R4 2.66475 -0.00173 0.00000 -0.00916 -0.00886 2.65589 R5 2.81959 -0.00065 0.00000 -0.00325 -0.00327 2.81632 R6 2.30542 0.00012 0.00000 0.00134 0.00134 2.30676 R7 2.65997 0.00170 0.00000 -0.00212 -0.00276 2.65721 R8 2.06992 -0.00090 0.00000 -0.00169 -0.00169 2.06823 R9 4.04130 -0.00192 0.00000 -0.08533 -0.08522 3.95608 R10 2.06397 0.00068 0.00000 0.00213 0.00213 2.06610 R11 4.09845 0.00163 0.00000 0.10177 0.10139 4.19984 R12 2.68491 -0.02303 0.00000 -0.08816 -0.08680 2.59810 R13 2.64657 -0.00692 0.00000 -0.01134 -0.00886 2.63771 R14 2.07943 -0.00085 0.00000 0.00149 0.00149 2.08093 R15 2.08371 -0.00042 0.00000 0.00266 0.00266 2.08638 R16 2.78479 0.01349 0.00000 0.06555 0.06500 2.84979 R17 2.63838 -0.00145 0.00000 -0.02954 -0.02851 2.60988 R18 2.08006 0.00052 0.00000 0.00355 0.00355 2.08361 R19 2.81232 0.00058 0.00000 0.00499 0.00389 2.81620 R20 2.07923 -0.00010 0.00000 0.00093 0.00093 2.08016 R21 2.87751 -0.00147 0.00000 -0.00127 -0.00340 2.87410 R22 2.12390 0.00016 0.00000 -0.00143 -0.00143 2.12247 R23 2.12579 0.00055 0.00000 0.00209 0.00209 2.12788 R24 2.12342 0.00042 0.00000 -0.00179 -0.00179 2.12163 R25 2.12580 0.00086 0.00000 -0.00029 -0.00029 2.12551 A1 1.89517 0.00152 0.00000 0.01277 0.01210 1.90728 A2 2.02964 -0.00080 0.00000 -0.00712 -0.00722 2.02242 A3 2.35786 -0.00067 0.00000 -0.00435 -0.00442 2.35344 A4 1.88663 -0.00055 0.00000 -0.00568 -0.00561 1.88102 A5 1.90305 0.00065 0.00000 -0.00145 -0.00179 1.90126 A6 2.02925 -0.00047 0.00000 0.00389 0.00405 2.03330 A7 2.35069 -0.00019 0.00000 -0.00275 -0.00267 2.34802 A8 1.85809 0.00048 0.00000 0.01342 0.01335 1.87144 A9 2.09543 -0.00044 0.00000 -0.00576 -0.00608 2.08935 A10 1.82478 -0.00269 0.00000 -0.11034 -0.10657 1.71821 A11 2.18971 0.00028 0.00000 -0.00435 -0.00366 2.18605 A12 1.84545 0.00108 0.00000 0.05678 0.05141 1.89685 A13 1.56011 0.00074 0.00000 0.03604 0.03640 1.59651 A14 1.87998 -0.00204 0.00000 -0.01991 -0.01965 1.86033 A15 2.11796 0.00013 0.00000 0.00432 0.00020 2.11815 A16 1.71860 0.00257 0.00000 0.06731 0.06789 1.78649 A17 2.21046 0.00138 0.00000 -0.00469 -0.00203 2.20844 A18 1.92262 -0.00395 0.00000 -0.07485 -0.07858 1.84404 A19 1.45569 0.00282 0.00000 0.05897 0.06086 1.51656 A20 2.06861 0.00232 0.00000 -0.00715 -0.00861 2.06000 A21 2.09873 -0.00175 0.00000 0.00797 0.00864 2.10737 A22 2.09564 -0.00034 0.00000 0.00242 0.00307 2.09871 A23 1.69056 0.00059 0.00000 0.04823 0.04634 1.73690 A24 1.76929 -0.00156 0.00000 -0.00411 -0.00328 1.76601 A25 1.65113 0.00086 0.00000 -0.02240 -0.02291 1.62822 A26 2.06022 -0.00020 0.00000 0.01101 0.01198 2.07219 A27 2.09009 0.00137 0.00000 0.01916 0.01901 2.10909 A28 2.04281 -0.00110 0.00000 -0.03995 -0.04105 2.00177 A29 1.65831 -0.00222 0.00000 -0.02772 -0.03055 1.62776 A30 1.73579 -0.00141 0.00000 -0.00631 -0.00402 1.73176 A31 1.65588 0.00438 0.00000 0.01122 0.01131 1.66719 A32 2.08728 0.00208 0.00000 0.02079 0.02169 2.10897 A33 2.07786 -0.00014 0.00000 0.04173 0.04224 2.12011 A34 2.05291 -0.00220 0.00000 -0.05307 -0.05438 1.99853 A35 2.06011 0.00160 0.00000 0.00315 0.00141 2.06153 A36 2.10209 -0.00106 0.00000 0.00237 0.00310 2.10519 A37 2.10909 -0.00055 0.00000 -0.00363 -0.00280 2.10629 A38 1.99550 -0.00343 0.00000 -0.01830 -0.01966 1.97583 A39 1.91029 0.00116 0.00000 0.01165 0.01133 1.92162 A40 1.88293 0.00090 0.00000 -0.00169 -0.00059 1.88234 A41 1.90528 0.00200 0.00000 0.01331 0.01324 1.91852 A42 1.91093 0.00003 0.00000 -0.00190 -0.00106 1.90987 A43 1.85357 -0.00049 0.00000 -0.00224 -0.00245 1.85111 A44 1.98698 -0.00197 0.00000 -0.01709 -0.01774 1.96923 A45 1.91759 0.00119 0.00000 0.00295 0.00409 1.92167 A46 1.87893 0.00086 0.00000 0.00969 0.00906 1.88800 A47 1.89952 0.00089 0.00000 0.00815 0.00663 1.90616 A48 1.90637 0.00026 0.00000 0.01388 0.01584 1.92221 A49 1.87095 -0.00122 0.00000 -0.01787 -0.01799 1.85297 D1 -0.02684 0.00025 0.00000 0.02653 0.02799 0.00114 D2 3.08564 0.00149 0.00000 0.06349 0.06573 -3.13181 D3 -0.01027 0.00036 0.00000 -0.03872 -0.03932 -0.04958 D4 2.75052 -0.00064 0.00000 -0.08939 -0.08845 2.66207 D5 -2.00715 0.00424 0.00000 0.02116 0.02543 -1.98172 D6 -3.11489 -0.00122 0.00000 -0.08570 -0.08725 3.08105 D7 -0.35410 -0.00222 0.00000 -0.13637 -0.13638 -0.49048 D8 1.17142 0.00266 0.00000 -0.02582 -0.02250 1.14892 D9 0.05244 -0.00072 0.00000 -0.00550 -0.00685 0.04559 D10 -3.07098 -0.00037 0.00000 0.00877 0.00699 -3.06399 D11 -0.05858 0.00090 0.00000 -0.01945 -0.01871 -0.07730 D12 -2.68446 0.00023 0.00000 -0.02422 -0.02424 -2.70870 D13 1.89001 0.00116 0.00000 0.00277 -0.00123 1.88878 D14 3.06009 0.00046 0.00000 -0.03734 -0.03599 3.02410 D15 0.43421 -0.00021 0.00000 -0.04211 -0.04151 0.39270 D16 -1.27451 0.00072 0.00000 -0.01513 -0.01851 -1.29301 D17 0.04079 -0.00078 0.00000 0.03431 0.03406 0.07485 D18 -2.69406 0.00071 0.00000 0.08619 0.08621 -2.60785 D19 1.89740 -0.00053 0.00000 0.06943 0.06913 1.96653 D20 2.63080 -0.00034 0.00000 0.03934 0.03951 2.67031 D21 -0.10404 0.00115 0.00000 0.09122 0.09165 -0.01239 D22 -1.79577 -0.00009 0.00000 0.07446 0.07458 -1.72119 D23 -1.89341 0.00158 0.00000 0.12851 0.12701 -1.76640 D24 1.65493 0.00307 0.00000 0.18039 0.17916 1.83409 D25 -0.03680 0.00183 0.00000 0.16363 0.16209 0.12529 D26 -0.93096 0.00055 0.00000 -0.11711 -0.11816 -1.04912 D27 1.17176 0.00012 0.00000 -0.09191 -0.09155 1.08021 D28 -3.03828 -0.00110 0.00000 -0.14042 -0.14062 3.10428 D29 1.02671 0.00041 0.00000 -0.12500 -0.13006 0.89665 D30 3.12943 -0.00003 0.00000 -0.09980 -0.10345 3.02598 D31 -1.08061 -0.00124 0.00000 -0.14831 -0.15252 -1.23313 D32 -3.04248 0.00117 0.00000 -0.10596 -0.10687 3.13384 D33 -0.93976 0.00074 0.00000 -0.08076 -0.08026 -1.02001 D34 1.13339 -0.00048 0.00000 -0.12927 -0.12933 1.00406 D35 0.97755 0.00054 0.00000 -0.15158 -0.15256 0.82499 D36 -1.13676 -0.00077 0.00000 -0.16494 -0.16691 -1.30368 D37 3.06818 0.00072 0.00000 -0.11167 -0.11273 2.95545 D38 -0.98560 0.00286 0.00000 -0.13694 -0.13378 -1.11937 D39 -3.09991 0.00156 0.00000 -0.15029 -0.14813 3.03514 D40 1.10503 0.00305 0.00000 -0.09702 -0.09395 1.01109 D41 3.08620 0.00084 0.00000 -0.14414 -0.14161 2.94459 D42 0.97188 -0.00046 0.00000 -0.15749 -0.15596 0.81592 D43 -1.10636 0.00103 0.00000 -0.10422 -0.10178 -1.20814 D44 -1.14343 -0.00153 0.00000 0.00594 0.00670 -1.13673 D45 -3.00754 0.00000 0.00000 -0.02100 -0.02169 -3.02923 D46 0.58997 0.00012 0.00000 0.01271 0.01278 0.60274 D47 1.78372 -0.00036 0.00000 0.02318 0.02391 1.80764 D48 -0.08039 0.00117 0.00000 -0.00376 -0.00447 -0.08486 D49 -2.76606 0.00129 0.00000 0.02995 0.02999 -2.73607 D50 -0.05642 0.00051 0.00000 0.00730 0.00767 -0.04874 D51 2.92149 0.00043 0.00000 0.01990 0.01956 2.94105 D52 -2.98396 -0.00048 0.00000 -0.01061 -0.01017 -2.99413 D53 -0.00606 -0.00055 0.00000 0.00199 0.00172 -0.00433 D54 1.28396 0.00079 0.00000 -0.02433 -0.02829 1.25567 D55 -0.85140 0.00013 0.00000 -0.02506 -0.02743 -0.87883 D56 -2.88331 0.00046 0.00000 -0.01081 -0.01328 -2.89660 D57 -0.47197 -0.00067 0.00000 -0.07088 -0.07237 -0.54434 D58 -2.60733 -0.00133 0.00000 -0.07161 -0.07151 -2.67884 D59 1.64394 -0.00100 0.00000 -0.05736 -0.05737 1.58657 D60 3.12111 -0.00077 0.00000 -0.05028 -0.05199 3.06913 D61 0.98575 -0.00143 0.00000 -0.05101 -0.05113 0.93462 D62 -1.04616 -0.00109 0.00000 -0.03676 -0.03698 -1.08314 D63 1.15693 0.00150 0.00000 0.02316 0.02120 1.17813 D64 -1.82029 0.00163 0.00000 0.00991 0.00873 -1.81156 D65 2.96950 -0.00102 0.00000 0.00373 0.00226 2.97177 D66 -0.00771 -0.00089 0.00000 -0.00952 -0.01021 -0.01793 D67 -0.56072 -0.00226 0.00000 0.01898 0.01958 -0.54115 D68 2.74524 -0.00214 0.00000 0.00573 0.00710 2.75234 D69 -1.08438 -0.00127 0.00000 -0.06955 -0.06633 -1.15070 D70 1.05901 -0.00021 0.00000 -0.05624 -0.05450 1.00451 D71 3.06865 0.00030 0.00000 -0.05372 -0.05178 3.01687 D72 0.63469 -0.00135 0.00000 -0.08810 -0.08801 0.54668 D73 2.77807 -0.00028 0.00000 -0.07479 -0.07618 2.70189 D74 -1.49548 0.00023 0.00000 -0.07227 -0.07345 -1.56893 D75 -2.88795 -0.00163 0.00000 -0.05732 -0.05644 -2.94439 D76 -0.74456 -0.00057 0.00000 -0.04402 -0.04461 -0.78918 D77 1.26507 -0.00006 0.00000 -0.04150 -0.04189 1.22319 D78 -0.11508 0.00005 0.00000 0.10133 0.09968 -0.01540 D79 2.03018 0.00089 0.00000 0.09940 0.09761 2.12779 D80 -2.21564 0.00008 0.00000 0.09033 0.08870 -2.12695 D81 -2.26118 -0.00057 0.00000 0.08889 0.08887 -2.17232 D82 -0.11591 0.00027 0.00000 0.08696 0.08679 -0.02913 D83 1.92144 -0.00055 0.00000 0.07789 0.07788 1.99932 D84 1.99969 -0.00112 0.00000 0.08516 0.08492 2.08462 D85 -2.13822 -0.00028 0.00000 0.08322 0.08285 -2.05538 D86 -0.10087 -0.00109 0.00000 0.07416 0.07393 -0.02693 Item Value Threshold Converged? Maximum Force 0.023028 0.000450 NO RMS Force 0.002548 0.000300 NO Maximum Displacement 0.360339 0.001800 NO RMS Displacement 0.094409 0.001200 NO Predicted change in Energy=-5.074115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.806963 -1.003467 0.131599 2 8 0 2.408915 0.213398 0.514968 3 6 0 1.734136 1.253239 -0.147343 4 6 0 0.613201 0.674179 -0.940616 5 6 0 0.697443 -0.724332 -0.821111 6 1 0 0.233077 1.211695 -1.814933 7 1 0 0.390002 -1.461093 -1.568129 8 8 0 2.276823 -2.011976 0.634309 9 8 0 2.182350 2.378196 0.006436 10 6 0 -0.660273 0.740877 1.425481 11 6 0 -0.979330 1.353044 0.236495 12 6 0 -1.094270 -1.335801 0.343020 13 6 0 -0.689839 -0.653787 1.473813 14 1 0 -0.984653 -2.430763 0.273969 15 1 0 -0.856167 2.447041 0.153077 16 6 0 -2.086410 -0.752918 -0.603983 17 6 0 -2.021834 0.764685 -0.680682 18 1 0 -1.820766 1.072822 -1.741398 19 1 0 -3.018879 1.208853 -0.409161 20 1 0 -0.214410 1.315238 2.252470 21 1 0 -0.265763 -1.194074 2.334016 22 1 0 -1.948347 -1.194087 -1.627605 23 1 0 -3.113128 -1.067444 -0.265085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410701 0.000000 3 C 2.275045 1.405437 0.000000 4 C 2.321467 2.357039 1.490331 0.000000 5 C 1.488828 2.365075 2.332269 1.406133 0.000000 6 H 3.342611 3.340555 2.244050 1.094462 2.225200 7 H 2.259707 3.349511 3.345583 2.236733 1.093330 8 O 1.220892 2.232483 3.401046 3.530362 2.504140 9 O 3.404736 2.235238 1.220686 2.502561 3.537720 10 C 3.286962 3.244563 2.910238 2.687861 3.006228 11 C 3.650696 3.585603 2.742297 2.093467 2.871514 12 C 2.927849 3.834304 3.865677 2.933121 2.222461 13 C 2.856192 3.357629 3.484328 3.048093 2.682575 14 H 3.138561 4.308825 4.597954 3.697163 2.634493 15 H 4.358753 3.972517 2.867941 2.549166 3.663380 16 C 3.970165 4.732205 4.339326 3.072104 2.792454 17 C 4.294863 4.622233 3.824977 2.649371 3.103443 18 H 4.580340 4.870318 3.900114 2.593138 3.227703 19 H 5.336247 5.595167 4.760427 3.709491 4.209270 20 H 3.736367 3.333887 3.091889 3.360312 3.799767 21 H 3.030374 3.527580 4.018218 3.871196 3.332154 22 H 4.151324 5.055429 4.662752 3.244056 2.805585 23 H 4.936471 5.722062 5.375443 4.168347 3.866179 6 7 8 9 10 6 H 0.000000 7 H 2.688741 0.000000 8 O 4.535167 2.951999 0.000000 9 O 2.911662 4.520166 4.435850 0.000000 10 C 3.394116 3.861793 4.102522 3.574214 0.000000 11 C 2.387104 3.612631 4.699378 3.331679 1.374858 12 C 3.592818 2.423066 3.450555 4.964202 2.381736 13 C 3.891997 3.327343 3.369054 4.426690 1.395814 14 H 4.371942 2.494646 3.307938 5.764336 3.389764 15 H 2.566241 4.448482 5.470836 3.042832 2.137378 16 C 3.272020 2.750219 4.707058 5.329052 2.895515 17 C 2.563390 3.399794 5.283701 4.555295 2.508054 18 H 2.059845 3.367230 5.652451 4.558932 3.389108 19 H 3.542798 4.482442 6.285462 5.347229 3.024555 20 H 4.093255 4.761334 4.460386 3.452391 1.101180 21 H 4.821861 3.965862 3.165867 4.916503 2.173731 22 H 3.252920 2.354295 4.861816 5.700347 3.837258 23 H 4.335157 3.758297 5.545504 6.323626 3.484900 11 12 13 14 15 11 C 0.000000 12 C 2.693408 0.000000 13 C 2.375317 1.381087 0.000000 14 H 3.783997 1.102600 2.164298 0.000000 15 H 1.104064 3.795085 3.374484 4.880994 0.000000 16 C 2.523312 1.490271 2.505489 2.190852 3.510894 17 C 1.508043 2.514037 2.903123 3.492562 2.210036 18 H 2.167625 3.267118 3.820701 4.127456 2.531396 19 H 2.144160 3.277981 3.526960 4.225109 2.554710 20 H 2.156546 3.383513 2.170115 4.305841 2.469875 21 H 3.375882 2.161151 1.100772 2.507986 4.285183 22 H 3.301778 2.152416 3.390363 2.464560 4.197797 23 H 3.265492 2.125463 3.011180 2.584497 4.197659 16 17 18 19 20 16 C 0.000000 17 C 1.520911 0.000000 18 H 2.167396 1.122718 0.000000 19 H 2.180825 1.124770 1.796896 0.000000 20 H 3.992615 3.489022 4.311627 3.867899 0.000000 21 H 3.484423 4.001115 4.915877 4.569324 2.511162 22 H 1.123162 2.176890 2.273346 2.899097 4.935406 23 H 1.126023 2.172634 2.903521 2.282799 4.518609 21 22 23 21 H 0.000000 22 H 4.304129 0.000000 23 H 3.857310 1.797001 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 -1.421903 1.163621 -0.274551 2 8 0 -2.152019 0.062422 0.219784 3 6 0 -1.508010 -1.108991 -0.214146 4 6 0 -0.278218 -0.733900 -0.967808 5 6 0 -0.258979 0.668966 -1.061654 6 1 0 0.132696 -1.422516 -1.712661 7 1 0 0.171889 1.261125 -1.873486 8 8 0 -1.850933 2.266107 0.027173 9 8 0 -2.057791 -2.164823 0.056102 10 6 0 0.771966 -0.524786 1.497548 11 6 0 1.143956 -1.330828 0.447713 12 6 0 1.466730 1.329069 0.173468 13 6 0 0.910160 0.855823 1.345503 14 1 0 1.452793 2.405609 -0.064425 15 1 0 0.940317 -2.414029 0.512254 16 6 0 2.487984 0.543633 -0.575559 17 6 0 2.307565 -0.960174 -0.437061 18 1 0 2.176518 -1.412034 -1.456446 19 1 0 3.237455 -1.423639 -0.006234 20 1 0 0.209790 -0.935356 2.350769 21 1 0 0.457080 1.547968 2.071694 22 1 0 2.476984 0.832065 -1.660999 23 1 0 3.502919 0.836562 -0.185652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2652340 0.8580222 0.6512111 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 469.0081976164 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.019582 0.002730 -0.000951 Ang= 2.27 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) = -0.487098154064E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-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 -0.000753095 -0.003506796 0.001331347 2 8 0.000430939 -0.001400964 -0.000096968 3 6 0.001557008 0.001445493 -0.000619504 4 6 0.005041747 0.002115385 -0.005088469 5 6 -0.001449120 -0.001165167 0.001045981 6 1 0.000605567 0.000707307 -0.000409384 7 1 -0.000299560 0.000411519 0.001979809 8 8 0.000459351 0.000198789 -0.001130758 9 8 -0.000941139 -0.000042980 0.001233950 10 6 0.006548538 -0.005535531 0.016711131 11 6 -0.019799023 0.013012141 -0.022254373 12 6 -0.002570891 -0.008317645 -0.008713260 13 6 0.000168382 -0.002658948 0.007631987 14 1 0.001962239 -0.000262958 0.001175457 15 1 0.002091107 0.000301450 -0.002772498 16 6 0.001134954 0.001727233 0.000511555 17 6 0.005003196 0.002280342 0.004981728 18 1 -0.000879199 0.001444864 0.000469734 19 1 0.000751240 -0.000914172 0.001350893 20 1 -0.000470898 -0.000072547 0.000978624 21 1 0.000228201 0.000218098 0.000495482 22 1 0.000811385 0.000029554 0.000362430 23 1 0.000369072 -0.000014469 0.000825104 ------------------------------------------------------------------- Cartesian Forces: Max 0.022254373 RMS 0.005113328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021392029 RMS 0.002296218 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 --- -0.08057 -0.00282 0.00266 0.00767 0.00780 Eigenvalues --- 0.00997 0.01220 0.01441 0.01685 0.02039 Eigenvalues --- 0.02214 0.02770 0.02992 0.03143 0.03147 Eigenvalues --- 0.03491 0.03675 0.03927 0.03963 0.04014 Eigenvalues --- 0.04164 0.04276 0.04513 0.04756 0.05216 Eigenvalues --- 0.06298 0.06573 0.06839 0.06916 0.07440 Eigenvalues --- 0.08862 0.09798 0.10316 0.10533 0.11587 Eigenvalues --- 0.13395 0.14928 0.16399 0.16990 0.23867 Eigenvalues --- 0.26258 0.29584 0.30820 0.32006 0.32427 Eigenvalues --- 0.32534 0.33521 0.34887 0.35334 0.36493 Eigenvalues --- 0.36849 0.36963 0.37470 0.40129 0.40295 Eigenvalues --- 0.41074 0.45262 0.46850 0.51663 0.58848 Eigenvalues --- 0.68019 1.18666 1.19501 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D20 D68 1 0.61043 0.55978 -0.12230 0.12202 0.11388 R12 D12 D22 D67 D24 1 -0.11314 -0.11282 0.11025 0.10811 -0.10590 RFO step: Lambda0=7.118675119D-07 Lambda=-6.11206591D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.06805064 RMS(Int)= 0.00337253 Iteration 2 RMS(Cart)= 0.00391043 RMS(Int)= 0.00086439 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00086436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66584 0.00100 0.00000 -0.00632 -0.00607 2.65977 R2 2.81348 -0.00050 0.00000 0.00480 0.00476 2.81823 R3 2.30715 -0.00045 0.00000 -0.00068 -0.00068 2.30647 R4 2.65589 0.00287 0.00000 0.01158 0.01178 2.66767 R5 2.81632 0.00110 0.00000 -0.00486 -0.00498 2.81134 R6 2.30676 -0.00023 0.00000 -0.00014 -0.00014 2.30663 R7 2.65721 0.00452 0.00000 0.01999 0.01884 2.67605 R8 2.06823 0.00046 0.00000 -0.00549 -0.00549 2.06275 R9 3.95608 0.00576 0.00000 0.18194 0.18242 4.13849 R10 2.06610 -0.00155 0.00000 -0.00252 -0.00252 2.06358 R11 4.19984 0.00016 0.00000 -0.15191 -0.15277 4.04707 R12 2.59810 0.02139 0.00000 0.06236 0.06178 2.65989 R13 2.63771 0.00406 0.00000 0.00271 0.00188 2.63959 R14 2.08093 0.00051 0.00000 -0.00167 -0.00167 2.07925 R15 2.08638 0.00074 0.00000 -0.00336 -0.00336 2.08302 R16 2.84979 -0.00835 0.00000 -0.03935 -0.03941 2.81038 R17 2.60988 0.00719 0.00000 0.04110 0.04089 2.65076 R18 2.08361 0.00038 0.00000 -0.00024 -0.00024 2.08337 R19 2.81620 0.00047 0.00000 -0.00035 0.00105 2.81726 R20 2.08016 0.00037 0.00000 -0.00041 -0.00041 2.07975 R21 2.87410 0.00342 0.00000 0.00371 0.00523 2.87933 R22 2.12247 -0.00024 0.00000 -0.00075 -0.00075 2.12172 R23 2.12788 -0.00008 0.00000 0.00044 0.00044 2.12831 R24 2.12163 -0.00020 0.00000 -0.00022 -0.00022 2.12141 R25 2.12551 -0.00070 0.00000 0.00274 0.00274 2.12825 A1 1.90728 -0.00124 0.00000 -0.00271 -0.00309 1.90419 A2 2.02242 0.00079 0.00000 0.00753 0.00767 2.03008 A3 2.35344 0.00045 0.00000 -0.00468 -0.00454 2.34890 A4 1.88102 0.00182 0.00000 0.00600 0.00583 1.88685 A5 1.90126 -0.00103 0.00000 0.00110 0.00051 1.90177 A6 2.03330 0.00037 0.00000 -0.00704 -0.00694 2.02636 A7 2.34802 0.00066 0.00000 0.00692 0.00701 2.35503 A8 1.87144 -0.00092 0.00000 -0.00312 -0.00314 1.86831 A9 2.08935 0.00092 0.00000 0.03048 0.02976 2.11910 A10 1.71821 0.00142 0.00000 -0.02438 -0.02447 1.69374 A11 2.18605 0.00013 0.00000 0.01368 0.01119 2.19724 A12 1.89685 -0.00071 0.00000 -0.02655 -0.02667 1.87018 A13 1.59651 -0.00066 0.00000 -0.02162 -0.02084 1.57567 A14 1.86033 0.00142 0.00000 0.00268 0.00265 1.86298 A15 2.11815 -0.00048 0.00000 -0.03605 -0.03660 2.08155 A16 1.78649 -0.00157 0.00000 0.01597 0.01689 1.80338 A17 2.20844 -0.00115 0.00000 -0.00012 -0.00231 2.20613 A18 1.84404 0.00251 0.00000 0.03103 0.02937 1.87341 A19 1.51656 -0.00067 0.00000 0.02191 0.02244 1.53900 A20 2.06000 -0.00082 0.00000 0.00638 0.00536 2.06536 A21 2.10737 0.00112 0.00000 -0.00185 -0.00172 2.10565 A22 2.09871 -0.00027 0.00000 0.00234 0.00251 2.10122 A23 1.73690 -0.00155 0.00000 -0.03866 -0.03681 1.70009 A24 1.76601 0.00006 0.00000 -0.05661 -0.05703 1.70898 A25 1.62822 0.00073 0.00000 0.03240 0.03053 1.65875 A26 2.07219 0.00088 0.00000 0.02562 0.02321 2.09541 A27 2.10909 -0.00181 0.00000 -0.03144 -0.03267 2.07642 A28 2.00177 0.00129 0.00000 0.03522 0.03717 2.03894 A29 1.62776 0.00203 0.00000 0.03623 0.03726 1.66501 A30 1.73176 -0.00009 0.00000 -0.02121 -0.02124 1.71053 A31 1.66719 -0.00202 0.00000 0.01675 0.01670 1.68390 A32 2.10897 -0.00126 0.00000 -0.01423 -0.01441 2.09455 A33 2.12011 -0.00138 0.00000 -0.02469 -0.02618 2.09392 A34 1.99853 0.00260 0.00000 0.02674 0.02764 2.02617 A35 2.06153 -0.00128 0.00000 -0.00439 -0.00488 2.05664 A36 2.10519 0.00019 0.00000 -0.00415 -0.00402 2.10117 A37 2.10629 0.00103 0.00000 0.00542 0.00555 2.11184 A38 1.97583 0.00354 0.00000 0.02068 0.01874 1.99458 A39 1.92162 -0.00098 0.00000 -0.01203 -0.01081 1.91082 A40 1.88234 -0.00194 0.00000 -0.01369 -0.01377 1.86857 A41 1.91852 -0.00163 0.00000 0.00132 0.00175 1.92027 A42 1.90987 -0.00009 0.00000 -0.00827 -0.00741 1.90246 A43 1.85111 0.00095 0.00000 0.01111 0.01075 1.86187 A44 1.96923 0.00120 0.00000 0.00496 0.00154 1.97077 A45 1.92167 -0.00084 0.00000 0.00730 0.00745 1.92912 A46 1.88800 -0.00054 0.00000 -0.01381 -0.01215 1.87585 A47 1.90616 -0.00016 0.00000 0.01593 0.01773 1.92388 A48 1.92221 0.00003 0.00000 -0.01042 -0.01039 1.91183 A49 1.85297 0.00024 0.00000 -0.00492 -0.00534 1.84763 D1 0.00114 -0.00041 0.00000 0.00798 0.00823 0.00937 D2 -3.13181 -0.00097 0.00000 -0.00450 -0.00416 -3.13598 D3 -0.04958 0.00076 0.00000 0.02158 0.02124 -0.02834 D4 2.66207 0.00006 0.00000 -0.04674 -0.04603 2.61604 D5 -1.98172 -0.00186 0.00000 -0.01987 -0.01920 -2.00092 D6 3.08105 0.00147 0.00000 0.03752 0.03692 3.11797 D7 -0.49048 0.00077 0.00000 -0.03080 -0.03035 -0.52083 D8 1.14892 -0.00115 0.00000 -0.00394 -0.00352 1.14539 D9 0.04559 -0.00005 0.00000 -0.03286 -0.03318 0.01241 D10 -3.06399 -0.00032 0.00000 -0.05877 -0.05888 -3.12287 D11 -0.07730 0.00066 0.00000 0.04721 0.04702 -0.03028 D12 -2.70870 0.00044 0.00000 -0.02543 -0.02566 -2.73436 D13 1.88878 0.00019 0.00000 0.00776 0.00794 1.89672 D14 3.02410 0.00098 0.00000 0.07934 0.07920 3.10330 D15 0.39270 0.00076 0.00000 0.00670 0.00653 0.39922 D16 -1.29301 0.00051 0.00000 0.03989 0.04012 -1.25289 D17 0.07485 -0.00073 0.00000 -0.04035 -0.04017 0.03468 D18 -2.60785 -0.00026 0.00000 0.04407 0.04425 -2.56360 D19 1.96653 -0.00091 0.00000 -0.00885 -0.00770 1.95884 D20 2.67031 -0.00024 0.00000 0.04324 0.04330 2.71361 D21 -0.01239 0.00024 0.00000 0.12766 0.12772 0.11533 D22 -1.72119 -0.00041 0.00000 0.07474 0.07577 -1.64542 D23 -1.76640 -0.00164 0.00000 -0.00030 -0.00064 -1.76704 D24 1.83409 -0.00117 0.00000 0.08413 0.08377 1.91786 D25 0.12529 -0.00182 0.00000 0.03120 0.03182 0.15712 D26 -1.04912 0.00099 0.00000 -0.00980 -0.01017 -1.05929 D27 1.08021 0.00143 0.00000 -0.01367 -0.01242 1.06779 D28 3.10428 0.00296 0.00000 0.02164 0.02315 3.12743 D29 0.89665 0.00038 0.00000 -0.03127 -0.03049 0.86616 D30 3.02598 0.00082 0.00000 -0.03514 -0.03274 2.99324 D31 -1.23313 0.00234 0.00000 0.00017 0.00283 -1.23031 D32 3.13384 0.00002 0.00000 -0.03393 -0.03441 3.09943 D33 -1.02001 0.00046 0.00000 -0.03780 -0.03667 -1.05668 D34 1.00406 0.00198 0.00000 -0.00249 -0.00110 1.00296 D35 0.82499 0.00032 0.00000 -0.01085 -0.01138 0.81361 D36 -1.30368 0.00116 0.00000 -0.00088 -0.00106 -1.30474 D37 2.95545 -0.00104 0.00000 -0.02828 -0.02912 2.92633 D38 -1.11937 -0.00150 0.00000 -0.03067 -0.03199 -1.15136 D39 3.03514 -0.00065 0.00000 -0.02070 -0.02167 3.01347 D40 1.01109 -0.00285 0.00000 -0.04810 -0.04974 0.96135 D41 2.94459 -0.00044 0.00000 -0.04182 -0.04225 2.90234 D42 0.81592 0.00041 0.00000 -0.03185 -0.03193 0.78399 D43 -1.20814 -0.00179 0.00000 -0.05925 -0.06000 -1.26813 D44 -1.13673 0.00056 0.00000 0.00264 0.00249 -1.13425 D45 -3.02923 0.00116 0.00000 0.08562 0.08622 -2.94301 D46 0.60274 -0.00004 0.00000 0.00834 0.00791 0.61066 D47 1.80764 0.00068 0.00000 0.04206 0.04181 1.84945 D48 -0.08486 0.00127 0.00000 0.12504 0.12555 0.04069 D49 -2.73607 0.00007 0.00000 0.04775 0.04724 -2.68883 D50 -0.04874 0.00077 0.00000 0.07489 0.07468 0.02594 D51 2.94105 0.00042 0.00000 0.05221 0.05220 2.99325 D52 -2.99413 0.00049 0.00000 0.03617 0.03595 -2.95818 D53 -0.00433 0.00015 0.00000 0.01349 0.01348 0.00914 D54 1.25567 -0.00193 0.00000 -0.14337 -0.14193 1.11374 D55 -0.87883 -0.00195 0.00000 -0.17274 -0.17165 -1.05048 D56 -2.89660 -0.00149 0.00000 -0.16303 -0.16242 -3.05902 D57 -0.54434 -0.00020 0.00000 -0.11176 -0.11077 -0.65511 D58 -2.67884 -0.00022 0.00000 -0.14113 -0.14049 -2.81933 D59 1.58657 0.00025 0.00000 -0.13142 -0.13126 1.45531 D60 3.06913 -0.00129 0.00000 -0.18454 -0.18370 2.88542 D61 0.93462 -0.00131 0.00000 -0.21390 -0.21342 0.72120 D62 -1.08314 -0.00084 0.00000 -0.20419 -0.20419 -1.28734 D63 1.17813 -0.00095 0.00000 -0.00715 -0.00744 1.17070 D64 -1.81156 -0.00052 0.00000 0.01641 0.01606 -1.79550 D65 2.97177 -0.00003 0.00000 -0.01230 -0.01242 2.95934 D66 -0.01793 0.00039 0.00000 0.01126 0.01107 -0.00686 D67 -0.54115 0.00037 0.00000 -0.04600 -0.04539 -0.58654 D68 2.75234 0.00079 0.00000 -0.02244 -0.02190 2.73045 D69 -1.15070 0.00044 0.00000 -0.10422 -0.10400 -1.25470 D70 1.00451 0.00012 0.00000 -0.09664 -0.09641 0.90810 D71 3.01687 -0.00035 0.00000 -0.09742 -0.09681 2.92005 D72 0.54668 0.00133 0.00000 -0.05505 -0.05488 0.49180 D73 2.70189 0.00102 0.00000 -0.04748 -0.04729 2.65460 D74 -1.56893 0.00055 0.00000 -0.04826 -0.04770 -1.61663 D75 -2.94439 0.00100 0.00000 -0.09413 -0.09443 -3.03881 D76 -0.78918 0.00069 0.00000 -0.08656 -0.08683 -0.87601 D77 1.22319 0.00022 0.00000 -0.08733 -0.08724 1.13594 D78 -0.01540 0.00062 0.00000 0.12582 0.12703 0.11162 D79 2.12779 0.00026 0.00000 0.15015 0.15094 2.27873 D80 -2.12695 0.00047 0.00000 0.14754 0.14874 -1.97821 D81 -2.17232 0.00058 0.00000 0.12563 0.12621 -2.04610 D82 -0.02913 0.00022 0.00000 0.14997 0.15013 0.12100 D83 1.99932 0.00043 0.00000 0.14735 0.14793 2.14725 D84 2.08462 0.00042 0.00000 0.11623 0.11653 2.20114 D85 -2.05538 0.00006 0.00000 0.14056 0.14044 -1.91494 D86 -0.02693 0.00027 0.00000 0.13795 0.13824 0.11131 Item Value Threshold Converged? Maximum Force 0.021392 0.000450 NO RMS Force 0.002296 0.000300 NO Maximum Displacement 0.373513 0.001800 NO RMS Displacement 0.067763 0.001200 NO Predicted change in Energy=-5.130582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.802082 -1.026438 0.172209 2 8 0 2.414091 0.195247 0.509778 3 6 0 1.746135 1.227165 -0.184338 4 6 0 0.645030 0.633943 -0.989879 5 6 0 0.696339 -0.767675 -0.794478 6 1 0 0.244407 1.143386 -1.868213 7 1 0 0.438559 -1.534154 -1.528315 8 8 0 2.263117 -2.026299 0.698921 9 8 0 2.175979 2.356418 -0.011362 10 6 0 -0.665654 0.756634 1.426566 11 6 0 -1.013571 1.394624 0.221109 12 6 0 -1.057598 -1.323942 0.301334 13 6 0 -0.703873 -0.638874 1.473168 14 1 0 -0.934171 -2.417964 0.243624 15 1 0 -0.816561 2.471125 0.089319 16 6 0 -2.043187 -0.724592 -0.643103 17 6 0 -2.079273 0.798580 -0.627855 18 1 0 -2.018421 1.198821 -1.674918 19 1 0 -3.070030 1.147841 -0.221915 20 1 0 -0.231213 1.329702 2.259333 21 1 0 -0.307583 -1.177783 2.347101 22 1 0 -1.837433 -1.093870 -1.683249 23 1 0 -3.058329 -1.118371 -0.355227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407487 0.000000 3 C 2.282320 1.411672 0.000000 4 C 2.333684 2.360297 1.487696 0.000000 5 C 1.491344 2.361985 2.335322 1.416103 0.000000 6 H 3.361221 3.355792 2.257796 1.091559 2.238148 7 H 2.238025 3.323760 3.337801 2.243477 1.091998 8 O 1.220534 2.234689 3.410638 3.542195 2.503831 9 O 3.408403 2.235832 1.220614 2.503641 3.544371 10 C 3.292791 3.261975 2.938220 2.751754 3.018539 11 C 3.713735 3.642897 2.794353 2.189997 2.937813 12 C 2.878012 3.795262 3.821642 2.898188 2.141620 13 C 2.850002 3.368319 3.497423 3.083213 2.668221 14 H 3.070591 4.255651 4.544685 3.650965 2.541589 15 H 4.370023 3.974106 2.861771 2.583825 3.682362 16 C 3.942327 4.694952 4.287049 3.031895 2.744044 17 C 4.362993 4.674242 3.874808 2.753179 3.191386 18 H 4.791648 5.042541 4.049013 2.807550 3.465863 19 H 5.349794 5.614124 4.816965 3.828254 4.264102 20 H 3.747235 3.368318 3.145147 3.436461 3.819045 21 H 3.033768 3.559280 4.050891 3.914749 3.323487 22 H 4.085749 4.954457 4.525030 3.103018 2.704870 23 H 4.889810 5.693962 5.349170 4.145873 3.796507 6 7 8 9 10 6 H 0.000000 7 H 2.706002 0.000000 8 O 4.551074 2.920925 0.000000 9 O 2.941142 4.522867 4.440755 0.000000 10 C 3.439964 3.898502 4.105104 3.563961 0.000000 11 C 2.451713 3.707683 4.761061 3.339509 1.407552 12 C 3.534099 2.372824 3.417387 4.909058 2.397616 13 C 3.903910 3.334004 3.365626 4.412385 1.396808 14 H 4.304894 2.409414 3.253206 5.703751 3.398459 15 H 2.592387 4.498259 5.484784 2.996429 2.179560 16 C 3.197393 2.756457 4.694649 5.262422 2.893987 17 C 2.656476 3.548515 5.347582 4.573192 2.494137 18 H 2.271744 3.677961 5.862429 4.658373 3.412434 19 H 3.700785 4.605429 6.274198 5.387541 2.941353 20 H 4.159034 4.795472 4.463106 3.464791 1.100294 21 H 4.843696 3.962648 3.169381 4.921484 2.171996 22 H 3.061630 2.323359 4.833081 5.550421 3.803732 23 H 4.279338 3.711771 5.500305 6.292089 3.523539 11 12 13 14 15 11 C 0.000000 12 C 2.720105 0.000000 13 C 2.408044 1.402724 0.000000 14 H 3.813481 1.102474 2.174852 0.000000 15 H 1.102287 3.808619 3.405852 4.892937 0.000000 16 C 2.509592 1.490828 2.505937 2.209912 3.500524 17 C 1.487188 2.532254 2.893492 3.523761 2.214991 18 H 2.154757 3.345607 3.874997 4.235273 2.485107 19 H 2.118064 3.230074 3.415312 4.182533 2.631743 20 H 2.184183 3.399779 2.171809 4.313031 2.520801 21 H 3.411090 2.183815 1.100558 2.520967 4.321015 22 H 3.240051 2.144679 3.384517 2.506381 4.110154 23 H 3.290645 2.115716 3.019340 2.561174 4.255306 16 17 18 19 20 16 C 0.000000 17 C 1.523676 0.000000 18 H 2.182836 1.122603 0.000000 19 H 2.176651 1.126219 1.794352 0.000000 20 H 3.990929 3.468900 4.323143 3.774725 0.000000 21 H 3.486980 3.986886 4.975123 4.431646 2.510183 22 H 1.122766 2.180301 2.299839 2.946194 4.898734 23 H 1.126254 2.169696 2.862232 2.270160 4.563066 21 22 23 21 H 0.000000 22 H 4.311752 0.000000 23 H 3.856515 1.804115 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 -1.470167 1.125263 -0.240702 2 8 0 -2.157218 -0.015205 0.215712 3 6 0 -1.467502 -1.157049 -0.246135 4 6 0 -0.274308 -0.720888 -1.020275 5 6 0 -0.289942 0.694923 -1.044434 6 1 0 0.186566 -1.368640 -1.768282 7 1 0 0.064161 1.333147 -1.856678 8 8 0 -1.939654 2.204818 0.081547 9 8 0 -1.954456 -2.235816 0.052253 10 6 0 0.800070 -0.501416 1.503551 11 6 0 1.234042 -1.325209 0.447977 12 6 0 1.374351 1.371556 0.121256 13 6 0 0.887128 0.883366 1.342698 14 1 0 1.298764 2.446295 -0.112565 15 1 0 1.009129 -2.404223 0.461389 16 6 0 2.419935 0.611031 -0.620986 17 6 0 2.396163 -0.892103 -0.372768 18 1 0 2.417788 -1.447044 -1.348375 19 1 0 3.330741 -1.198055 0.176165 20 1 0 0.268391 -0.929204 2.366663 21 1 0 0.432103 1.559447 2.082356 22 1 0 2.326181 0.820720 -1.720006 23 1 0 3.418183 1.020341 -0.297855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558762 0.8564388 0.6495164 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 468.2673180386 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.001683 -0.001944 -0.019267 Ang= -2.23 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) = -0.503341744342E-01 A.U. after 15 cycles NFock= 14 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 -0.000319854 0.001243720 -0.000218078 2 8 -0.000485108 0.000793055 -0.000233464 3 6 -0.001139087 -0.002365671 -0.000538607 4 6 -0.001992737 -0.003891198 0.005695945 5 6 -0.002285430 0.004223865 -0.000146485 6 1 0.000185085 0.000355172 0.000438173 7 1 -0.001251445 0.000191468 -0.001661506 8 8 0.000542834 -0.000164880 -0.000150159 9 8 -0.000171905 -0.000047612 0.000118832 10 6 -0.003532558 0.003182462 -0.010083796 11 6 0.006847787 -0.007019916 0.009772157 12 6 0.005283786 0.005396471 0.005225658 13 6 -0.001681302 0.002228684 -0.006591061 14 1 -0.000263309 0.000262109 0.000636239 15 1 0.000254574 -0.000802759 0.000275149 16 6 -0.001001240 -0.001164931 -0.000235161 17 6 0.001094908 -0.001548736 -0.000877659 18 1 0.000917942 -0.000720679 0.000007037 19 1 -0.000208899 -0.000715479 0.000523322 20 1 0.000079679 0.000107639 -0.000601510 21 1 -0.000426927 -0.000317326 -0.000590022 22 1 -0.000161259 0.000411933 -0.000171295 23 1 -0.000285536 0.000362608 -0.000593708 ------------------------------------------------------------------- Cartesian Forces: Max 0.010083796 RMS 0.002831476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012988040 RMS 0.001495982 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 16 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08279 0.00103 0.00290 0.00740 0.00840 Eigenvalues --- 0.00957 0.01209 0.01453 0.01689 0.02095 Eigenvalues --- 0.02219 0.02786 0.02982 0.03119 0.03149 Eigenvalues --- 0.03498 0.03663 0.03913 0.03957 0.04094 Eigenvalues --- 0.04160 0.04295 0.04582 0.04982 0.05320 Eigenvalues --- 0.06325 0.06711 0.06820 0.06937 0.07422 Eigenvalues --- 0.08880 0.09732 0.10386 0.10500 0.11530 Eigenvalues --- 0.13383 0.14893 0.16290 0.16992 0.23920 Eigenvalues --- 0.26162 0.29626 0.30856 0.31948 0.32422 Eigenvalues --- 0.32516 0.33539 0.34780 0.35371 0.36486 Eigenvalues --- 0.36864 0.37040 0.37499 0.40126 0.40355 Eigenvalues --- 0.41108 0.45320 0.47884 0.51536 0.58886 Eigenvalues --- 0.68631 1.18668 1.19510 Eigenvectors required to have negative eigenvalues: R9 R11 D24 R7 D20 1 -0.58749 -0.57031 0.12383 0.12256 -0.12251 D68 D12 R12 D67 D49 1 -0.11891 0.11867 0.11240 -0.11134 0.10923 RFO step: Lambda0=5.313905727D-05 Lambda=-1.67803653D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04773642 RMS(Int)= 0.00087734 Iteration 2 RMS(Cart)= 0.00131745 RMS(Int)= 0.00029957 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00029957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65977 -0.00135 0.00000 0.00198 0.00206 2.66182 R2 2.81823 0.00019 0.00000 -0.00160 -0.00167 2.81657 R3 2.30647 0.00028 0.00000 -0.00014 -0.00014 2.30634 R4 2.66767 -0.00224 0.00000 -0.00441 -0.00429 2.66338 R5 2.81134 -0.00182 0.00000 0.00135 0.00135 2.81269 R6 2.30663 -0.00009 0.00000 -0.00004 -0.00004 2.30659 R7 2.67605 -0.00550 0.00000 -0.01087 -0.01112 2.66493 R8 2.06275 -0.00025 0.00000 0.00176 0.00176 2.06451 R9 4.13849 -0.00502 0.00000 -0.04022 -0.04005 4.09844 R10 2.06358 0.00128 0.00000 0.00246 0.00246 2.06604 R11 4.04707 -0.00303 0.00000 0.02788 0.02764 4.07471 R12 2.65989 -0.01299 0.00000 -0.02492 -0.02495 2.63493 R13 2.63959 -0.00258 0.00000 0.00076 0.00065 2.64024 R14 2.07925 -0.00037 0.00000 0.00043 0.00043 2.07969 R15 2.08302 -0.00077 0.00000 -0.00018 -0.00018 2.08284 R16 2.81038 0.00001 0.00000 0.00898 0.00908 2.81946 R17 2.65076 -0.00654 0.00000 -0.01622 -0.01628 2.63448 R18 2.08337 -0.00032 0.00000 0.00004 0.00004 2.08342 R19 2.81726 -0.00118 0.00000 0.00034 0.00043 2.81769 R20 2.07975 -0.00047 0.00000 0.00024 0.00024 2.08000 R21 2.87933 -0.00338 0.00000 -0.00175 -0.00152 2.87781 R22 2.12172 -0.00001 0.00000 -0.00019 -0.00019 2.12153 R23 2.12831 -0.00002 0.00000 -0.00095 -0.00095 2.12736 R24 2.12141 -0.00021 0.00000 -0.00122 -0.00122 2.12019 R25 2.12825 0.00015 0.00000 0.00011 0.00011 2.12836 A1 1.90419 0.00046 0.00000 -0.00084 -0.00103 1.90316 A2 2.03008 -0.00046 0.00000 -0.00175 -0.00166 2.02842 A3 2.34890 0.00000 0.00000 0.00258 0.00266 2.35156 A4 1.88685 -0.00161 0.00000 -0.00186 -0.00187 1.88498 A5 1.90177 0.00095 0.00000 0.00074 0.00065 1.90242 A6 2.02636 -0.00044 0.00000 0.00189 0.00193 2.02829 A7 2.35503 -0.00051 0.00000 -0.00267 -0.00263 2.35240 A8 1.86831 0.00062 0.00000 0.00029 0.00027 1.86857 A9 2.11910 -0.00063 0.00000 -0.00705 -0.00699 2.11211 A10 1.69374 -0.00075 0.00000 0.02074 0.02127 1.71501 A11 2.19724 0.00011 0.00000 0.00243 0.00240 2.19964 A12 1.87018 0.00049 0.00000 0.01366 0.01247 1.88265 A13 1.57567 -0.00010 0.00000 -0.02210 -0.02166 1.55401 A14 1.86298 -0.00042 0.00000 0.00235 0.00242 1.86540 A15 2.08155 0.00015 0.00000 0.01611 0.01592 2.09747 A16 1.80338 0.00023 0.00000 -0.02944 -0.02885 1.77452 A17 2.20613 0.00035 0.00000 -0.00320 -0.00341 2.20272 A18 1.87341 -0.00068 0.00000 -0.00212 -0.00353 1.86988 A19 1.53900 0.00036 0.00000 0.00186 0.00257 1.54157 A20 2.06536 0.00036 0.00000 -0.00218 -0.00228 2.06308 A21 2.10565 -0.00062 0.00000 0.00212 0.00215 2.10780 A22 2.10122 0.00023 0.00000 -0.00123 -0.00124 2.09998 A23 1.70009 0.00070 0.00000 -0.00009 -0.00011 1.69998 A24 1.70898 -0.00014 0.00000 -0.00341 -0.00303 1.70595 A25 1.65875 -0.00081 0.00000 -0.00573 -0.00623 1.65252 A26 2.09541 -0.00034 0.00000 -0.00052 -0.00064 2.09476 A27 2.07642 0.00055 0.00000 0.00734 0.00735 2.08377 A28 2.03894 -0.00012 0.00000 -0.00312 -0.00301 2.03593 A29 1.66501 -0.00043 0.00000 0.01904 0.01878 1.68379 A30 1.71053 0.00020 0.00000 0.00450 0.00501 1.71554 A31 1.68390 0.00026 0.00000 -0.02792 -0.02838 1.65552 A32 2.09455 0.00074 0.00000 -0.00087 -0.00109 2.09347 A33 2.09392 0.00019 0.00000 0.00335 0.00354 2.09747 A34 2.02617 -0.00093 0.00000 -0.00105 -0.00098 2.02519 A35 2.05664 0.00102 0.00000 0.00698 0.00683 2.06348 A36 2.10117 0.00009 0.00000 -0.00077 -0.00076 2.10041 A37 2.11184 -0.00111 0.00000 -0.00579 -0.00571 2.10613 A38 1.99458 -0.00250 0.00000 -0.00934 -0.00967 1.98491 A39 1.91082 0.00072 0.00000 0.00717 0.00733 1.91814 A40 1.86857 0.00156 0.00000 0.00838 0.00839 1.87696 A41 1.92027 0.00081 0.00000 -0.00365 -0.00373 1.91654 A42 1.90246 0.00000 0.00000 0.00080 0.00112 1.90358 A43 1.86187 -0.00046 0.00000 -0.00273 -0.00282 1.85905 A44 1.97077 0.00069 0.00000 0.00752 0.00714 1.97791 A45 1.92912 -0.00006 0.00000 -0.00362 -0.00357 1.92555 A46 1.87585 -0.00016 0.00000 -0.00327 -0.00307 1.87278 A47 1.92388 -0.00039 0.00000 -0.00276 -0.00270 1.92118 A48 1.91183 -0.00071 0.00000 -0.00887 -0.00869 1.90314 A49 1.84763 0.00063 0.00000 0.01113 0.01107 1.85870 D1 0.00937 0.00004 0.00000 -0.01680 -0.01648 -0.00711 D2 -3.13598 0.00007 0.00000 -0.02116 -0.02067 3.12654 D3 -0.02834 -0.00003 0.00000 0.02188 0.02169 -0.00666 D4 2.61604 0.00019 0.00000 0.04626 0.04652 2.66256 D5 -2.00092 0.00079 0.00000 0.03592 0.03681 -1.96411 D6 3.11797 -0.00007 0.00000 0.02738 0.02699 -3.13822 D7 -0.52083 0.00016 0.00000 0.05176 0.05182 -0.46900 D8 1.14539 0.00075 0.00000 0.04142 0.04212 1.18751 D9 0.01241 -0.00006 0.00000 0.00553 0.00528 0.01769 D10 -3.12287 -0.00009 0.00000 0.01059 0.01026 -3.11261 D11 -0.03028 0.00000 0.00000 0.00824 0.00836 -0.02192 D12 -2.73436 -0.00029 0.00000 0.01623 0.01622 -2.71814 D13 1.89672 0.00040 0.00000 0.03072 0.02996 1.92668 D14 3.10330 0.00004 0.00000 0.00185 0.00209 3.10540 D15 0.39922 -0.00024 0.00000 0.00984 0.00996 0.40918 D16 -1.25289 0.00045 0.00000 0.02433 0.02370 -1.22919 D17 0.03468 -0.00001 0.00000 -0.01782 -0.01778 0.01690 D18 -2.56360 -0.00016 0.00000 -0.05183 -0.05189 -2.61549 D19 1.95884 -0.00023 0.00000 -0.05111 -0.05088 1.90795 D20 2.71361 0.00007 0.00000 -0.02936 -0.02922 2.68439 D21 0.11533 -0.00008 0.00000 -0.06337 -0.06333 0.05199 D22 -1.64542 -0.00016 0.00000 -0.06265 -0.06233 -1.70775 D23 -1.76704 0.00039 0.00000 -0.04637 -0.04665 -1.81369 D24 1.91786 0.00024 0.00000 -0.08038 -0.08076 1.83710 D25 0.15712 0.00017 0.00000 -0.07965 -0.07975 0.07736 D26 -1.05929 -0.00043 0.00000 0.05617 0.05616 -1.00313 D27 1.06779 -0.00064 0.00000 0.05480 0.05474 1.12253 D28 3.12743 -0.00095 0.00000 0.04983 0.04990 -3.10585 D29 0.86616 0.00008 0.00000 0.06762 0.06797 0.93412 D30 2.99324 -0.00013 0.00000 0.06624 0.06655 3.05979 D31 -1.23031 -0.00044 0.00000 0.06128 0.06171 -1.16860 D32 3.09943 0.00028 0.00000 0.06487 0.06496 -3.11879 D33 -1.05668 0.00007 0.00000 0.06349 0.06355 -0.99313 D34 1.00296 -0.00024 0.00000 0.05853 0.05871 1.06167 D35 0.81361 0.00114 0.00000 0.07047 0.07044 0.88405 D36 -1.30474 0.00044 0.00000 0.06625 0.06616 -1.23858 D37 2.92633 0.00130 0.00000 0.07251 0.07226 2.99859 D38 -1.15136 0.00177 0.00000 0.08153 0.08134 -1.07002 D39 3.01347 0.00107 0.00000 0.07731 0.07706 3.09053 D40 0.96135 0.00193 0.00000 0.08357 0.08317 1.04452 D41 2.90234 0.00141 0.00000 0.08468 0.08474 2.98708 D42 0.78399 0.00071 0.00000 0.08046 0.08046 0.86445 D43 -1.26813 0.00157 0.00000 0.08672 0.08656 -1.18157 D44 -1.13425 0.00022 0.00000 -0.00888 -0.00816 -1.14241 D45 -2.94301 0.00004 0.00000 -0.00463 -0.00433 -2.94734 D46 0.61066 -0.00019 0.00000 -0.01393 -0.01382 0.59684 D47 1.84945 0.00004 0.00000 -0.01824 -0.01783 1.83162 D48 0.04069 -0.00014 0.00000 -0.01400 -0.01400 0.02669 D49 -2.68883 -0.00036 0.00000 -0.02330 -0.02348 -2.71232 D50 0.02594 -0.00019 0.00000 -0.00707 -0.00708 0.01885 D51 2.99325 -0.00026 0.00000 -0.00500 -0.00530 2.98795 D52 -2.95818 0.00007 0.00000 0.00196 0.00222 -2.95596 D53 0.00914 -0.00001 0.00000 0.00403 0.00400 0.01314 D54 1.11374 0.00063 0.00000 0.03119 0.03085 1.14459 D55 -1.05048 0.00068 0.00000 0.03204 0.03187 -1.01861 D56 -3.05902 0.00006 0.00000 0.02254 0.02230 -3.03672 D57 -0.65511 0.00017 0.00000 0.03316 0.03317 -0.62194 D58 -2.81933 0.00023 0.00000 0.03401 0.03419 -2.78515 D59 1.45531 -0.00039 0.00000 0.02451 0.02462 1.47994 D60 2.88542 0.00002 0.00000 0.02365 0.02355 2.90897 D61 0.72120 0.00007 0.00000 0.02450 0.02457 0.74577 D62 -1.28734 -0.00055 0.00000 0.01500 0.01500 -1.27234 D63 1.17070 -0.00018 0.00000 -0.01798 -0.01877 1.15193 D64 -1.79550 -0.00024 0.00000 -0.02061 -0.02108 -1.81659 D65 2.95934 -0.00005 0.00000 -0.00122 -0.00155 2.95779 D66 -0.00686 -0.00010 0.00000 -0.00384 -0.00387 -0.01072 D67 -0.58654 -0.00026 0.00000 0.00255 0.00242 -0.58412 D68 2.73045 -0.00032 0.00000 -0.00008 0.00011 2.73055 D69 -1.25470 -0.00024 0.00000 0.00957 0.01023 -1.24448 D70 0.90810 -0.00044 0.00000 0.00355 0.00397 0.91207 D71 2.92005 0.00021 0.00000 0.00847 0.00898 2.92903 D72 0.49180 -0.00055 0.00000 0.01575 0.01578 0.50759 D73 2.65460 -0.00075 0.00000 0.00973 0.00952 2.66413 D74 -1.61663 -0.00010 0.00000 0.01465 0.01454 -1.60209 D75 -3.03881 -0.00040 0.00000 0.01936 0.01953 -3.01928 D76 -0.87601 -0.00060 0.00000 0.01334 0.01327 -0.86274 D77 1.13594 0.00006 0.00000 0.01826 0.01829 1.15423 D78 0.11162 -0.00055 0.00000 -0.03444 -0.03431 0.07732 D79 2.27873 -0.00043 0.00000 -0.03578 -0.03582 2.24291 D80 -1.97821 -0.00031 0.00000 -0.02907 -0.02904 -2.00725 D81 -2.04610 -0.00029 0.00000 -0.03417 -0.03399 -2.08009 D82 0.12100 -0.00016 0.00000 -0.03551 -0.03550 0.08550 D83 2.14725 -0.00005 0.00000 -0.02881 -0.02873 2.11852 D84 2.20114 -0.00019 0.00000 -0.02927 -0.02913 2.17201 D85 -1.91494 -0.00006 0.00000 -0.03061 -0.03064 -1.94558 D86 0.11131 0.00005 0.00000 -0.02390 -0.02386 0.08744 Item Value Threshold Converged? Maximum Force 0.012988 0.000450 NO RMS Force 0.001496 0.000300 NO Maximum Displacement 0.241991 0.001800 NO RMS Displacement 0.047825 0.001200 NO Predicted change in Energy=-9.431120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.794541 -1.058869 0.111485 2 8 0 2.410812 0.141929 0.514452 3 6 0 1.749266 1.207897 -0.127796 4 6 0 0.644056 0.660649 -0.961100 5 6 0 0.679780 -0.742626 -0.825946 6 1 0 0.261042 1.213797 -1.821836 7 1 0 0.372146 -1.472086 -1.579971 8 8 0 2.265051 -2.087031 0.570865 9 8 0 2.186891 2.325650 0.093480 10 6 0 -0.679143 0.793905 1.417649 11 6 0 -1.024859 1.399720 0.210309 12 6 0 -1.043709 -1.312905 0.337565 13 6 0 -0.700345 -0.601405 1.486218 14 1 0 -0.903229 -2.405919 0.304640 15 1 0 -0.844637 2.476968 0.062381 16 6 0 -2.036031 -0.751370 -0.623282 17 6 0 -2.067147 0.770905 -0.652402 18 1 0 -1.972382 1.137911 -1.708391 19 1 0 -3.069091 1.125160 -0.279424 20 1 0 -0.248575 1.384117 2.240701 21 1 0 -0.297913 -1.120930 2.369197 22 1 0 -1.836015 -1.147628 -1.654470 23 1 0 -3.051669 -1.134316 -0.324713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408577 0.000000 3 C 2.279810 1.409402 0.000000 4 C 2.330407 2.359608 1.488410 0.000000 5 C 1.490462 2.361266 2.331471 1.410221 0.000000 6 H 3.354752 3.350918 2.254910 1.092492 2.234889 7 H 2.248328 3.338833 3.344784 2.237296 1.093299 8 O 1.220462 2.234433 3.407450 3.538967 2.504315 9 O 3.407232 2.235172 1.220594 2.502940 3.539922 10 C 3.355287 3.284609 2.908085 2.725263 3.039953 11 C 3.742118 3.671291 2.801229 2.168802 2.927331 12 C 2.858550 3.752538 3.791005 2.903446 2.156245 13 C 2.885069 3.343079 3.446623 3.064239 2.696441 14 H 3.021559 4.185501 4.503599 3.660605 2.559431 15 H 4.412461 4.031715 2.893966 2.561783 3.671343 16 C 3.912508 4.676198 4.291003 3.048079 2.723376 17 C 4.340994 4.670040 3.877007 2.730947 3.141099 18 H 4.725198 5.014519 4.043989 2.762602 3.368841 19 H 5.345812 5.623728 4.821452 3.803671 4.223901 20 H 3.830936 3.405189 3.103579 3.401724 3.845673 21 H 3.078877 3.517397 3.981125 3.892584 3.362728 22 H 4.038244 4.939911 4.553403 3.146646 2.679497 23 H 4.866386 5.672010 5.345440 4.157557 3.785283 6 7 8 9 10 6 H 0.000000 7 H 2.699039 0.000000 8 O 4.542746 2.930417 0.000000 9 O 2.934885 4.529518 4.439117 0.000000 10 C 3.399194 3.902006 4.205367 3.509105 0.000000 11 C 2.411995 3.661147 4.807385 3.344598 1.394347 12 C 3.570660 2.388918 3.406111 4.871903 2.395441 13 C 3.893898 3.363011 3.440717 4.340910 1.397154 14 H 4.356578 2.459753 3.195398 5.655190 3.395273 15 H 2.523568 4.446674 5.546062 3.035462 2.167220 16 C 3.251916 2.689610 4.659323 5.273980 2.897312 17 C 2.642762 3.441154 5.332178 4.590252 2.492428 18 H 2.237591 3.510753 5.792331 4.685832 3.400432 19 H 3.671059 4.503245 6.284444 5.404219 2.949854 20 H 4.097917 4.810481 4.599515 3.380612 1.100524 21 H 4.829921 4.020972 3.276604 4.819964 2.171952 22 H 3.162592 2.233114 4.759553 5.594887 3.813898 23 H 4.327710 3.662277 5.475148 6.291961 3.518912 11 12 13 14 15 11 C 0.000000 12 C 2.715674 0.000000 13 C 2.395361 1.394107 0.000000 14 H 3.808751 1.102497 2.166463 0.000000 15 H 1.102192 3.805062 3.394777 4.889245 0.000000 16 C 2.518835 1.491057 2.501307 2.209483 3.508806 17 C 1.491992 2.523832 2.885321 3.516084 2.217227 18 H 2.155865 3.324886 3.853417 4.213563 2.490084 19 H 2.119930 3.229088 3.421911 4.183373 2.625340 20 H 2.173788 3.395304 2.171551 4.305959 2.508922 21 H 3.397489 2.172693 1.100687 2.505993 4.308733 22 H 3.259502 2.150179 3.384085 2.508286 4.131356 23 H 3.288700 2.121889 3.015326 2.574657 4.249966 16 17 18 19 20 16 C 0.000000 17 C 1.522871 0.000000 18 H 2.179655 1.121956 0.000000 19 H 2.169519 1.126277 1.801355 0.000000 20 H 3.994709 3.471783 4.315954 3.791226 0.000000 21 H 3.480310 3.979861 4.953074 4.442921 2.508826 22 H 1.122665 2.176771 2.290238 2.928616 4.909384 23 H 1.125750 2.169455 2.870965 2.259997 4.558639 21 22 23 21 H 0.000000 22 H 4.307711 0.000000 23 H 3.852338 1.801735 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 -1.474743 1.129943 -0.239745 2 8 0 -2.151855 -0.015392 0.222657 3 6 0 -1.458230 -1.149802 -0.244688 4 6 0 -0.269537 -0.704786 -1.022077 5 6 0 -0.286234 0.705298 -1.032588 6 1 0 0.178188 -1.347840 -1.783368 7 1 0 0.105228 1.349905 -1.824133 8 8 0 -1.962297 2.205613 0.068074 9 8 0 -1.939024 -2.233388 0.046049 10 6 0 0.827268 -0.611351 1.470982 11 6 0 1.268388 -1.341718 0.368177 12 6 0 1.335882 1.369250 0.223316 13 6 0 0.873157 0.783276 1.400624 14 1 0 1.223362 2.454898 0.067732 15 1 0 1.078521 -2.426036 0.313127 16 6 0 2.399179 0.699797 -0.579483 17 6 0 2.398943 -0.817764 -0.452407 18 1 0 2.393009 -1.289469 -1.470368 19 1 0 3.354443 -1.144912 0.046084 20 1 0 0.310204 -1.108819 2.305442 21 1 0 0.403318 1.395408 2.185517 22 1 0 2.303179 0.991184 -1.659415 23 1 0 3.391524 1.098155 -0.227524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565426 0.8580418 0.6512024 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 468.5807927259 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.017446 -0.000833 -0.004862 Ang= -2.08 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) = -0.513269883551E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.000246946 0.000250438 -0.000206048 2 8 0.000014937 0.000038826 -0.000056719 3 6 -0.000146511 -0.000499621 -0.000620465 4 6 -0.000071240 -0.001320499 0.001440334 5 6 -0.000293895 0.001284490 -0.000109004 6 1 0.000431592 0.000160704 0.000033863 7 1 -0.000192810 0.000210068 -0.000044602 8 8 0.000073435 -0.000082442 -0.000046544 9 8 -0.000163581 0.000099834 0.000274004 10 6 -0.000231983 0.000235154 -0.001004759 11 6 -0.000261739 -0.001371484 -0.000150212 12 6 0.000281676 0.000650675 0.000440671 13 6 0.000172303 0.000203477 -0.000748566 14 1 0.000131170 0.000085195 0.000092048 15 1 -0.000289130 -0.000125492 -0.000121181 16 6 -0.000003826 -0.000149936 -0.000158969 17 6 0.000925844 0.000448019 0.001143524 18 1 0.000228116 -0.000108520 0.000046424 19 1 -0.000002273 0.000126985 -0.000147120 20 1 -0.000026062 0.000032048 -0.000002920 21 1 -0.000042759 0.000011434 -0.000034355 22 1 -0.000189843 -0.000203407 -0.000015069 23 1 -0.000096476 0.000024055 -0.000004334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440334 RMS 0.000450392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428158 RMS 0.000237763 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 16 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 --- -0.08288 0.00082 0.00349 0.00709 0.00847 Eigenvalues --- 0.00954 0.01209 0.01449 0.01689 0.02094 Eigenvalues --- 0.02217 0.02784 0.02980 0.03121 0.03145 Eigenvalues --- 0.03489 0.03663 0.03916 0.03958 0.04093 Eigenvalues --- 0.04148 0.04285 0.04581 0.04971 0.05318 Eigenvalues --- 0.06334 0.06698 0.06818 0.06935 0.07441 Eigenvalues --- 0.08883 0.09742 0.10374 0.10525 0.11525 Eigenvalues --- 0.13370 0.14912 0.16351 0.16991 0.23947 Eigenvalues --- 0.26237 0.29626 0.30876 0.31969 0.32427 Eigenvalues --- 0.32528 0.33542 0.34829 0.35383 0.36491 Eigenvalues --- 0.36867 0.37050 0.37513 0.40127 0.40382 Eigenvalues --- 0.41106 0.45327 0.47898 0.51592 0.58891 Eigenvalues --- 0.68753 1.18668 1.19510 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D24 1 -0.58737 -0.57065 -0.12357 0.12248 0.12050 D68 D12 D67 R12 D49 1 -0.11931 0.11854 -0.11168 0.11088 0.10929 RFO step: Lambda0=2.211033365D-07 Lambda=-3.95887121D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05164903 RMS(Int)= 0.00121809 Iteration 2 RMS(Cart)= 0.00161373 RMS(Int)= 0.00030604 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00030603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66182 -0.00024 0.00000 -0.00046 -0.00030 2.66152 R2 2.81657 -0.00025 0.00000 -0.00138 -0.00143 2.81513 R3 2.30634 0.00008 0.00000 0.00033 0.00033 2.30667 R4 2.66338 -0.00028 0.00000 -0.00081 -0.00066 2.66273 R5 2.81269 -0.00048 0.00000 -0.00090 -0.00097 2.81172 R6 2.30659 0.00008 0.00000 0.00023 0.00023 2.30682 R7 2.66493 -0.00143 0.00000 -0.00703 -0.00750 2.65743 R8 2.06451 -0.00010 0.00000 0.00080 0.00080 2.06531 R9 4.09844 -0.00051 0.00000 -0.00108 -0.00117 4.09727 R10 2.06604 -0.00006 0.00000 -0.00069 -0.00069 2.06535 R11 4.07471 -0.00037 0.00000 0.00047 0.00040 4.07511 R12 2.63493 -0.00124 0.00000 -0.00702 -0.00688 2.62805 R13 2.64024 -0.00046 0.00000 -0.00107 -0.00079 2.63945 R14 2.07969 0.00000 0.00000 0.00034 0.00034 2.08003 R15 2.08284 -0.00015 0.00000 0.00079 0.00079 2.08363 R16 2.81946 -0.00137 0.00000 -0.01337 -0.01337 2.80609 R17 2.63448 -0.00075 0.00000 -0.00219 -0.00206 2.63242 R18 2.08342 -0.00007 0.00000 -0.00061 -0.00061 2.08281 R19 2.81769 -0.00019 0.00000 0.00074 0.00073 2.81842 R20 2.08000 -0.00005 0.00000 -0.00030 -0.00030 2.07970 R21 2.87781 -0.00018 0.00000 0.00203 0.00203 2.87984 R22 2.12153 0.00005 0.00000 -0.00077 -0.00077 2.12076 R23 2.12736 0.00008 0.00000 0.00087 0.00087 2.12823 R24 2.12019 -0.00006 0.00000 0.00163 0.00163 2.12182 R25 2.12836 -0.00001 0.00000 0.00008 0.00008 2.12844 A1 1.90316 0.00005 0.00000 0.00102 0.00080 1.90397 A2 2.02842 -0.00001 0.00000 0.00010 0.00021 2.02863 A3 2.35156 -0.00005 0.00000 -0.00111 -0.00100 2.35056 A4 1.88498 -0.00037 0.00000 -0.00217 -0.00220 1.88278 A5 1.90242 0.00007 0.00000 0.00032 0.00007 1.90249 A6 2.02829 -0.00005 0.00000 -0.00080 -0.00071 2.02758 A7 2.35240 -0.00002 0.00000 0.00063 0.00072 2.35312 A8 1.86857 0.00020 0.00000 0.00133 0.00136 1.86993 A9 2.11211 -0.00018 0.00000 -0.00840 -0.00837 2.10375 A10 1.71501 -0.00003 0.00000 0.02895 0.02956 1.74456 A11 2.19964 -0.00002 0.00000 0.00282 0.00278 2.20243 A12 1.88265 0.00006 0.00000 -0.00790 -0.00902 1.87363 A13 1.55401 -0.00004 0.00000 -0.00999 -0.00958 1.54444 A14 1.86540 0.00004 0.00000 0.00008 0.00021 1.86561 A15 2.09747 -0.00002 0.00000 0.00310 0.00311 2.10058 A16 1.77452 -0.00010 0.00000 -0.02547 -0.02496 1.74957 A17 2.20272 -0.00003 0.00000 -0.00188 -0.00196 2.20076 A18 1.86988 0.00002 0.00000 0.01247 0.01145 1.88132 A19 1.54157 0.00007 0.00000 0.00804 0.00843 1.55000 A20 2.06308 0.00003 0.00000 0.00121 0.00080 2.06388 A21 2.10780 -0.00005 0.00000 -0.00118 -0.00098 2.10682 A22 2.09998 0.00002 0.00000 -0.00040 -0.00022 2.09975 A23 1.69998 -0.00017 0.00000 -0.01384 -0.01391 1.68607 A24 1.70595 0.00001 0.00000 0.00251 0.00275 1.70871 A25 1.65252 0.00018 0.00000 0.00426 0.00400 1.65652 A26 2.09476 -0.00002 0.00000 -0.00357 -0.00347 2.09129 A27 2.08377 0.00021 0.00000 0.01181 0.01145 2.09522 A28 2.03593 -0.00019 0.00000 -0.00525 -0.00497 2.03096 A29 1.68379 -0.00020 0.00000 0.00077 0.00072 1.68451 A30 1.71554 0.00005 0.00000 -0.00488 -0.00468 1.71086 A31 1.65552 0.00010 0.00000 0.01404 0.01382 1.66934 A32 2.09347 0.00003 0.00000 0.00004 0.00017 2.09364 A33 2.09747 0.00008 0.00000 -0.00877 -0.00920 2.08827 A34 2.02519 -0.00008 0.00000 0.00489 0.00517 2.03036 A35 2.06348 -0.00003 0.00000 -0.00126 -0.00167 2.06181 A36 2.10041 0.00003 0.00000 -0.00057 -0.00040 2.10001 A37 2.10613 0.00001 0.00000 0.00238 0.00258 2.10871 A38 1.98491 -0.00047 0.00000 -0.00399 -0.00541 1.97949 A39 1.91814 0.00007 0.00000 0.00119 0.00165 1.91979 A40 1.87696 0.00023 0.00000 -0.00087 -0.00047 1.87649 A41 1.91654 0.00023 0.00000 0.00505 0.00549 1.92203 A42 1.90358 0.00010 0.00000 -0.00057 -0.00017 1.90341 A43 1.85905 -0.00014 0.00000 -0.00079 -0.00100 1.85805 A44 1.97791 0.00024 0.00000 0.00661 0.00520 1.98311 A45 1.92555 -0.00010 0.00000 -0.00155 -0.00110 1.92446 A46 1.87278 -0.00009 0.00000 0.00295 0.00333 1.87611 A47 1.92118 -0.00012 0.00000 -0.00614 -0.00572 1.91546 A48 1.90314 0.00002 0.00000 0.00211 0.00249 1.90563 A49 1.85870 0.00005 0.00000 -0.00434 -0.00455 1.85415 D1 -0.00711 -0.00001 0.00000 0.00975 0.00995 0.00284 D2 3.12654 -0.00003 0.00000 0.01086 0.01114 3.13767 D3 -0.00666 0.00002 0.00000 0.00617 0.00604 -0.00061 D4 2.66256 0.00001 0.00000 0.00789 0.00787 2.67043 D5 -1.96411 0.00002 0.00000 0.00290 0.00358 -1.96054 D6 -3.13822 0.00004 0.00000 0.00476 0.00454 -3.13368 D7 -0.46900 0.00003 0.00000 0.00648 0.00636 -0.46265 D8 1.18751 0.00004 0.00000 0.00150 0.00207 1.18958 D9 0.01769 0.00000 0.00000 -0.02144 -0.02161 -0.00392 D10 -3.11261 -0.00008 0.00000 -0.03218 -0.03242 3.13815 D11 -0.02192 0.00001 0.00000 0.02533 0.02547 0.00355 D12 -2.71814 0.00002 0.00000 0.03273 0.03271 -2.68543 D13 1.92668 0.00012 0.00000 0.02837 0.02774 1.95442 D14 3.10540 0.00011 0.00000 0.03889 0.03914 -3.13865 D15 0.40918 0.00013 0.00000 0.04629 0.04638 0.45556 D16 -1.22919 0.00022 0.00000 0.04193 0.04141 -1.18778 D17 0.01690 -0.00002 0.00000 -0.01864 -0.01864 -0.00174 D18 -2.61549 -0.00001 0.00000 -0.02229 -0.02243 -2.63792 D19 1.90795 -0.00010 0.00000 -0.04208 -0.04193 1.86602 D20 2.68439 -0.00008 0.00000 -0.03024 -0.03010 2.65428 D21 0.05199 -0.00007 0.00000 -0.03389 -0.03390 0.01810 D22 -1.70775 -0.00016 0.00000 -0.05368 -0.05339 -1.76114 D23 -1.81369 -0.00010 0.00000 -0.04858 -0.04880 -1.86249 D24 1.83710 -0.00009 0.00000 -0.05223 -0.05259 1.78452 D25 0.07736 -0.00018 0.00000 -0.07202 -0.07209 0.00527 D26 -1.00313 0.00006 0.00000 0.05619 0.05613 -0.94700 D27 1.12253 0.00001 0.00000 0.04975 0.04987 1.17240 D28 -3.10585 -0.00015 0.00000 0.04564 0.04603 -3.05982 D29 0.93412 0.00028 0.00000 0.06703 0.06686 1.00098 D30 3.05979 0.00023 0.00000 0.06059 0.06060 3.12038 D31 -1.16860 0.00007 0.00000 0.05648 0.05676 -1.11183 D32 -3.11879 0.00026 0.00000 0.06431 0.06419 -3.05461 D33 -0.99313 0.00020 0.00000 0.05787 0.05793 -0.93520 D34 1.06167 0.00004 0.00000 0.05376 0.05409 1.11576 D35 0.88405 0.00015 0.00000 0.05265 0.05265 0.93671 D36 -1.23858 0.00016 0.00000 0.05350 0.05335 -1.18523 D37 2.99859 0.00021 0.00000 0.04641 0.04598 3.04457 D38 -1.07002 0.00013 0.00000 0.05882 0.05898 -1.01104 D39 3.09053 0.00014 0.00000 0.05967 0.05967 -3.13298 D40 1.04452 0.00020 0.00000 0.05258 0.05231 1.09682 D41 2.98708 0.00014 0.00000 0.05538 0.05547 3.04255 D42 0.86445 0.00015 0.00000 0.05624 0.05616 0.92061 D43 -1.18157 0.00020 0.00000 0.04915 0.04880 -1.13277 D44 -1.14241 -0.00007 0.00000 -0.00555 -0.00507 -1.14748 D45 -2.94734 0.00002 0.00000 0.00109 0.00121 -2.94613 D46 0.59684 0.00009 0.00000 -0.00609 -0.00619 0.59064 D47 1.83162 -0.00009 0.00000 -0.00810 -0.00776 1.82386 D48 0.02669 0.00001 0.00000 -0.00146 -0.00148 0.02521 D49 -2.71232 0.00007 0.00000 -0.00864 -0.00888 -2.72120 D50 0.01885 -0.00009 0.00000 -0.02235 -0.02237 -0.00351 D51 2.98795 -0.00001 0.00000 -0.01859 -0.01874 2.96921 D52 -2.95596 -0.00007 0.00000 -0.01974 -0.01961 -2.97557 D53 0.01314 0.00001 0.00000 -0.01598 -0.01599 -0.00285 D54 1.14459 -0.00005 0.00000 0.05849 0.05827 1.20286 D55 -1.01861 0.00001 0.00000 0.06288 0.06281 -0.95580 D56 -3.03672 0.00005 0.00000 0.06719 0.06692 -2.96979 D57 -0.62194 0.00000 0.00000 0.06978 0.06989 -0.55205 D58 -2.78515 0.00006 0.00000 0.07417 0.07443 -2.71071 D59 1.47994 0.00010 0.00000 0.07848 0.07855 1.55848 D60 2.90897 0.00003 0.00000 0.06262 0.06256 2.97154 D61 0.74577 0.00008 0.00000 0.06701 0.06711 0.81287 D62 -1.27234 0.00013 0.00000 0.07133 0.07122 -1.20112 D63 1.15193 0.00009 0.00000 0.00548 0.00507 1.15699 D64 -1.81659 0.00001 0.00000 0.00201 0.00174 -1.81485 D65 2.95779 0.00003 0.00000 0.00021 0.00003 2.95782 D66 -0.01072 -0.00005 0.00000 -0.00326 -0.00330 -0.01402 D67 -0.58412 0.00008 0.00000 -0.00964 -0.00960 -0.59372 D68 2.73055 0.00000 0.00000 -0.01311 -0.01294 2.71762 D69 -1.24448 0.00014 0.00000 0.06543 0.06567 -1.17881 D70 0.91207 0.00014 0.00000 0.07007 0.07019 0.98225 D71 2.92903 0.00014 0.00000 0.06927 0.06960 2.99864 D72 0.50759 -0.00002 0.00000 0.07316 0.07299 0.58058 D73 2.66413 -0.00002 0.00000 0.07780 0.07751 2.74164 D74 -1.60209 -0.00002 0.00000 0.07701 0.07693 -1.52516 D75 -3.01928 0.00005 0.00000 0.06276 0.06274 -2.95654 D76 -0.86274 0.00006 0.00000 0.06741 0.06726 -0.79548 D77 1.15423 0.00005 0.00000 0.06661 0.06668 1.22090 D78 0.07732 -0.00008 0.00000 -0.09711 -0.09709 -0.01977 D79 2.24291 -0.00013 0.00000 -0.09901 -0.09913 2.14378 D80 -2.00725 -0.00012 0.00000 -0.10651 -0.10641 -2.11366 D81 -2.08009 0.00000 0.00000 -0.09965 -0.09952 -2.17961 D82 0.08550 -0.00005 0.00000 -0.10155 -0.10156 -0.01606 D83 2.11852 -0.00005 0.00000 -0.10905 -0.10884 2.00968 D84 2.17201 -0.00002 0.00000 -0.10123 -0.10132 2.07069 D85 -1.94558 -0.00007 0.00000 -0.10313 -0.10336 -2.04894 D86 0.08744 -0.00006 0.00000 -0.11063 -0.11064 -0.02320 Item Value Threshold Converged? Maximum Force 0.001428 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.227298 0.001800 NO RMS Displacement 0.051667 0.001200 NO Predicted change in Energy=-2.511216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785249 -1.079054 0.068458 2 8 0 2.422583 0.095624 0.512952 3 6 0 1.764325 1.193892 -0.075212 4 6 0 0.660573 0.692110 -0.937645 5 6 0 0.670800 -0.711317 -0.849144 6 1 0 0.306894 1.282621 -1.786568 7 1 0 0.340801 -1.407754 -1.624119 8 8 0 2.241026 -2.131414 0.486502 9 8 0 2.196411 2.298401 0.213761 10 6 0 -0.694334 0.812759 1.402948 11 6 0 -1.049313 1.398849 0.192762 12 6 0 -1.022356 -1.308585 0.345340 13 6 0 -0.677822 -0.581608 1.482575 14 1 0 -0.854574 -2.397530 0.316469 15 1 0 -0.895002 2.480005 0.040969 16 6 0 -2.055945 -0.773530 -0.587301 17 6 0 -2.057617 0.747508 -0.681345 18 1 0 -1.907887 1.061771 -1.748839 19 1 0 -3.070309 1.135990 -0.377810 20 1 0 -0.281687 1.420837 2.222407 21 1 0 -0.249747 -1.082761 2.363917 22 1 0 -1.922580 -1.223276 -1.606812 23 1 0 -3.060648 -1.120016 -0.214653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408418 0.000000 3 C 2.277579 1.409054 0.000000 4 C 2.326836 2.358964 1.487900 0.000000 5 C 1.489705 2.361187 2.329075 1.406252 0.000000 6 H 3.347263 3.342589 2.249604 1.092915 2.233155 7 H 2.249287 3.340814 3.345758 2.232247 1.092936 8 O 1.220637 2.234584 3.405940 3.535296 2.503245 9 O 3.405492 2.234479 1.220715 2.502940 3.537748 10 C 3.392367 3.319871 2.893997 2.707158 3.042748 11 C 3.766988 3.722228 2.833792 2.168182 2.914989 12 C 2.830547 3.723910 3.768932 2.912229 2.156455 13 C 2.883384 3.318332 3.397527 3.044853 2.696761 14 H 2.961174 4.122400 4.462102 3.662560 2.555138 15 H 4.455492 4.112714 2.956283 2.563995 3.664502 16 C 3.908726 4.692889 4.327522 3.106495 2.739995 17 C 4.320434 4.682253 3.895368 2.730808 3.098481 18 H 4.639500 4.980172 4.037775 2.718763 3.256213 19 H 5.355560 5.661067 4.844441 3.798674 4.198881 20 H 3.893735 3.462875 3.084918 3.377103 3.858462 21 H 3.067630 3.457747 3.897305 3.857352 3.362906 22 H 4.071281 5.011321 4.667094 3.284686 2.749870 23 H 4.854333 5.663304 5.352941 4.201666 3.807009 6 7 8 9 10 6 H 0.000000 7 H 2.695488 0.000000 8 O 4.534684 2.930744 0.000000 9 O 2.933156 4.533947 4.438428 0.000000 10 C 3.375831 3.894267 4.257272 3.460882 0.000000 11 C 2.402198 3.620842 4.834808 3.368139 1.390705 12 C 3.609195 2.397249 3.368477 4.836127 2.392955 13 C 3.890028 3.372189 3.451628 4.262108 1.396737 14 H 4.394915 2.484846 3.111666 5.600966 3.392944 15 H 2.493627 4.406177 5.594494 3.101560 2.162166 16 C 3.353954 2.687308 4.632587 5.306694 2.886415 17 C 2.664352 3.359521 5.303809 4.615543 2.491400 18 H 2.226084 3.342260 5.692685 4.714480 3.386514 19 H 3.662185 4.433914 6.295494 5.425818 2.986776 20 H 4.054308 4.814995 4.689982 3.308436 1.100703 21 H 4.809512 4.044601 3.290639 4.694584 2.171202 22 H 3.358926 2.270952 4.747872 5.716886 3.835711 23 H 4.425372 3.693134 5.442636 6.285362 3.457122 11 12 13 14 15 11 C 0.000000 12 C 2.711864 0.000000 13 C 2.392454 1.393019 0.000000 14 H 3.803383 1.102173 2.165321 0.000000 15 H 1.102611 3.802930 3.390999 4.885476 0.000000 16 C 2.518142 1.491446 2.494082 2.213023 3.511125 17 C 1.484920 2.520588 2.890144 3.512009 2.207930 18 H 2.149555 3.284561 3.828289 4.164340 2.498147 19 H 2.116382 3.270016 3.483557 4.228152 2.591083 20 H 2.170066 3.394364 2.171188 4.305893 2.501333 21 H 3.392876 2.173148 1.100530 2.507285 4.301831 22 H 3.297970 2.151413 3.391972 2.493696 4.181553 23 H 3.249021 2.122212 2.974613 2.604015 4.208980 16 17 18 19 20 16 C 0.000000 17 C 1.523943 0.000000 18 H 2.177021 1.122820 0.000000 19 H 2.172346 1.126321 1.799016 0.000000 20 H 3.982172 3.469736 4.306303 3.823437 0.000000 21 H 3.473855 3.986465 4.925770 4.516137 2.507797 22 H 1.122257 2.181447 2.289503 2.897217 4.934245 23 H 1.126209 2.170603 2.905646 2.261919 4.485288 21 22 23 21 H 0.000000 22 H 4.311010 0.000000 23 H 3.814652 1.801102 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 -1.468850 1.137295 -0.243289 2 8 0 -2.162877 -0.001845 0.208738 3 6 0 -1.468257 -1.140282 -0.246121 4 6 0 -0.280367 -0.702781 -1.028013 5 6 0 -0.278034 0.703468 -1.026214 6 1 0 0.143362 -1.347819 -1.801863 7 1 0 0.134282 1.347649 -1.806942 8 8 0 -1.946480 2.217565 0.064672 9 8 0 -1.942194 -2.220860 0.066736 10 6 0 0.844604 -0.690755 1.434302 11 6 0 1.303940 -1.353725 0.301368 12 6 0 1.302968 1.358095 0.286110 13 6 0 0.841388 0.705960 1.427234 14 1 0 1.154916 2.444646 0.175320 15 1 0 1.148629 -2.440757 0.201409 16 6 0 2.412232 0.757079 -0.509330 17 6 0 2.400156 -0.766816 -0.510318 18 1 0 2.347634 -1.145103 -1.566189 19 1 0 3.373614 -1.144935 -0.088413 20 1 0 0.347121 -1.243252 2.245971 21 1 0 0.339202 1.264491 2.231609 22 1 0 2.382829 1.144127 -1.562321 23 1 0 3.382131 1.116837 -0.064116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604431 0.8581801 0.6506771 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 468.7074208909 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.012441 0.000710 -0.001103 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) = -0.514222513886E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.000417344 -0.001112126 0.000320307 2 8 -0.000251677 -0.000057753 0.000232433 3 6 0.000274183 0.000920188 0.000919420 4 6 -0.000981862 0.002246892 -0.000929762 5 6 0.000358452 -0.001899925 -0.000542841 6 1 0.000022041 0.000068337 0.000007007 7 1 -0.000497597 -0.000162474 0.000030364 8 8 0.000118966 0.000006436 -0.000102003 9 8 0.000184066 -0.000145453 -0.000442623 10 6 0.000932831 -0.000115433 0.002479070 11 6 0.001859958 0.003210805 0.000448846 12 6 -0.001014594 -0.000298666 0.000170704 13 6 0.000050189 -0.000554832 0.000653169 14 1 0.000029597 -0.000107469 -0.000148284 15 1 -0.000044193 0.000153461 -0.000159924 16 6 0.000818770 0.000006687 0.000158903 17 6 -0.002706535 -0.002197177 -0.003245601 18 1 0.000115115 0.000155807 -0.000009712 19 1 -0.000155105 -0.000305049 0.000133805 20 1 0.000109726 -0.000006780 0.000079721 21 1 0.000033641 -0.000116348 0.000013437 22 1 0.000104537 0.000338691 -0.000087315 23 1 0.000222149 -0.000027819 0.000020880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245601 RMS 0.000944926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896687 RMS 0.000499405 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 17 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 --- -0.08327 0.00061 0.00450 0.00711 0.00851 Eigenvalues --- 0.00967 0.01197 0.01453 0.01686 0.02103 Eigenvalues --- 0.02206 0.02781 0.02973 0.03090 0.03129 Eigenvalues --- 0.03490 0.03661 0.03878 0.03965 0.04058 Eigenvalues --- 0.04161 0.04287 0.04590 0.04949 0.05437 Eigenvalues --- 0.06423 0.06711 0.06844 0.06952 0.07454 Eigenvalues --- 0.08894 0.09753 0.10369 0.10572 0.11541 Eigenvalues --- 0.13403 0.14974 0.16564 0.17000 0.23995 Eigenvalues --- 0.26453 0.29632 0.30935 0.32034 0.32435 Eigenvalues --- 0.32561 0.33549 0.34956 0.35416 0.36510 Eigenvalues --- 0.36873 0.37060 0.37542 0.40129 0.40397 Eigenvalues --- 0.41121 0.45371 0.47972 0.51676 0.58896 Eigenvalues --- 0.68881 1.18669 1.19511 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D68 1 -0.58484 -0.57373 -0.12405 0.12183 -0.11830 D12 D24 D67 R12 D18 1 0.11769 0.11685 -0.11050 0.11008 0.10955 RFO step: Lambda0=1.588108668D-06 Lambda=-3.58012141D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03394478 RMS(Int)= 0.00047811 Iteration 2 RMS(Cart)= 0.00070950 RMS(Int)= 0.00014823 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66152 0.00054 0.00000 0.00267 0.00265 2.66417 R2 2.81513 0.00055 0.00000 -0.00386 -0.00384 2.81129 R3 2.30667 0.00000 0.00000 -0.00014 -0.00014 2.30653 R4 2.66273 0.00063 0.00000 -0.00098 -0.00101 2.66171 R5 2.81172 0.00065 0.00000 0.00628 0.00628 2.81801 R6 2.30682 -0.00017 0.00000 -0.00051 -0.00051 2.30630 R7 2.65743 0.00234 0.00000 0.01236 0.01232 2.66975 R8 2.06531 0.00002 0.00000 0.00060 0.00060 2.06591 R9 4.09727 -0.00011 0.00000 -0.03158 -0.03156 4.06571 R10 2.06535 0.00023 0.00000 -0.00091 -0.00091 2.06444 R11 4.07511 0.00008 0.00000 0.01529 0.01524 4.09035 R12 2.62805 0.00280 0.00000 0.01253 0.01255 2.64060 R13 2.63945 0.00113 0.00000 0.00134 0.00138 2.64083 R14 2.08003 0.00010 0.00000 -0.00018 -0.00018 2.07985 R15 2.08363 0.00017 0.00000 -0.00062 -0.00062 2.08301 R16 2.80609 0.00390 0.00000 0.02932 0.02934 2.83543 R17 2.63242 0.00103 0.00000 0.00296 0.00298 2.63541 R18 2.08281 0.00011 0.00000 0.00038 0.00038 2.08319 R19 2.81842 -0.00008 0.00000 -0.00512 -0.00512 2.81330 R20 2.07970 0.00008 0.00000 0.00020 0.00020 2.07990 R21 2.87984 -0.00022 0.00000 -0.00422 -0.00419 2.87564 R22 2.12076 -0.00004 0.00000 0.00042 0.00042 2.12118 R23 2.12823 -0.00018 0.00000 -0.00032 -0.00032 2.12790 R24 2.12182 0.00007 0.00000 -0.00110 -0.00110 2.12073 R25 2.12844 0.00007 0.00000 -0.00150 -0.00150 2.12694 A1 1.90397 -0.00033 0.00000 -0.00241 -0.00249 1.90147 A2 2.02863 0.00013 0.00000 -0.00086 -0.00082 2.02781 A3 2.35056 0.00020 0.00000 0.00325 0.00329 2.35385 A4 1.88278 0.00077 0.00000 0.00355 0.00337 1.88615 A5 1.90249 -0.00024 0.00000 0.00127 0.00112 1.90361 A6 2.02758 0.00020 0.00000 0.00181 0.00181 2.02939 A7 2.35312 0.00004 0.00000 -0.00309 -0.00310 2.35002 A8 1.86993 -0.00023 0.00000 -0.00694 -0.00696 1.86297 A9 2.10375 0.00014 0.00000 -0.00547 -0.00572 2.09802 A10 1.74456 0.00010 0.00000 0.02840 0.02869 1.77326 A11 2.20243 0.00005 0.00000 0.00015 0.00010 2.20253 A12 1.87363 0.00001 0.00000 -0.00139 -0.00198 1.87165 A13 1.54444 0.00000 0.00000 0.00019 0.00048 1.54491 A14 1.86561 0.00003 0.00000 0.00466 0.00457 1.87018 A15 2.10058 0.00002 0.00000 0.01182 0.01150 2.11208 A16 1.74957 0.00006 0.00000 -0.02920 -0.02885 1.72071 A17 2.20076 0.00001 0.00000 -0.00044 -0.00055 2.20021 A18 1.88132 -0.00001 0.00000 0.00094 0.00027 1.88160 A19 1.55000 -0.00014 0.00000 -0.00445 -0.00409 1.54591 A20 2.06388 -0.00047 0.00000 -0.00171 -0.00177 2.06211 A21 2.10682 0.00028 0.00000 -0.00052 -0.00049 2.10633 A22 2.09975 0.00019 0.00000 0.00149 0.00151 2.10126 A23 1.68607 0.00037 0.00000 0.00273 0.00260 1.68867 A24 1.70871 0.00011 0.00000 0.01244 0.01264 1.72135 A25 1.65652 -0.00071 0.00000 -0.00207 -0.00222 1.65430 A26 2.09129 0.00011 0.00000 0.00673 0.00664 2.09793 A27 2.09522 -0.00029 0.00000 0.00063 0.00064 2.09586 A28 2.03096 0.00026 0.00000 -0.01245 -0.01244 2.01852 A29 1.68451 0.00042 0.00000 0.01393 0.01385 1.69836 A30 1.71086 -0.00003 0.00000 -0.00388 -0.00372 1.70714 A31 1.66934 -0.00059 0.00000 -0.01902 -0.01925 1.65009 A32 2.09364 -0.00014 0.00000 0.00330 0.00329 2.09693 A33 2.08827 0.00042 0.00000 0.00373 0.00381 2.09208 A34 2.03036 -0.00020 0.00000 -0.00373 -0.00381 2.02655 A35 2.06181 0.00020 0.00000 0.00000 -0.00006 2.06175 A36 2.10001 -0.00002 0.00000 0.00075 0.00077 2.10078 A37 2.10871 -0.00019 0.00000 -0.00091 -0.00088 2.10783 A38 1.97949 0.00100 0.00000 0.00358 0.00341 1.98290 A39 1.91979 -0.00014 0.00000 0.00355 0.00363 1.92342 A40 1.87649 -0.00041 0.00000 -0.00329 -0.00326 1.87323 A41 1.92203 -0.00045 0.00000 -0.00381 -0.00390 1.91813 A42 1.90341 -0.00027 0.00000 0.00096 0.00115 1.90455 A43 1.85805 0.00023 0.00000 -0.00129 -0.00131 1.85674 A44 1.98311 -0.00060 0.00000 -0.00412 -0.00424 1.97887 A45 1.92446 0.00002 0.00000 -0.00753 -0.00750 1.91696 A46 1.87611 0.00038 0.00000 0.00054 0.00059 1.87671 A47 1.91546 0.00041 0.00000 0.00666 0.00657 1.92203 A48 1.90563 -0.00015 0.00000 -0.00035 -0.00022 1.90541 A49 1.85415 -0.00002 0.00000 0.00536 0.00533 1.85948 D1 0.00284 -0.00008 0.00000 -0.02834 -0.02816 -0.02533 D2 3.13767 -0.00007 0.00000 -0.03066 -0.03041 3.10727 D3 -0.00061 0.00004 0.00000 0.01494 0.01478 0.01417 D4 2.67043 0.00015 0.00000 0.04431 0.04450 2.71493 D5 -1.96054 0.00002 0.00000 0.02417 0.02456 -1.93597 D6 -3.13368 0.00004 0.00000 0.01789 0.01766 -3.11603 D7 -0.46265 0.00014 0.00000 0.04726 0.04738 -0.41527 D8 1.18958 0.00002 0.00000 0.02712 0.02744 1.21701 D9 -0.00392 0.00009 0.00000 0.03071 0.03059 0.02667 D10 3.13815 0.00021 0.00000 0.04699 0.04687 -3.09817 D11 0.00355 -0.00006 0.00000 -0.02144 -0.02130 -0.01775 D12 -2.68543 0.00001 0.00000 0.00249 0.00240 -2.68303 D13 1.95442 -0.00008 0.00000 -0.01370 -0.01412 1.94030 D14 -3.13865 -0.00022 0.00000 -0.04204 -0.04181 3.10273 D15 0.45556 -0.00015 0.00000 -0.01811 -0.01811 0.43745 D16 -1.18778 -0.00023 0.00000 -0.03430 -0.03463 -1.22240 D17 -0.00174 0.00001 0.00000 0.00385 0.00384 0.00210 D18 -2.63792 -0.00011 0.00000 -0.03211 -0.03213 -2.67005 D19 1.86602 0.00008 0.00000 -0.02675 -0.02666 1.83936 D20 2.65428 -0.00004 0.00000 -0.02388 -0.02383 2.63045 D21 0.01810 -0.00016 0.00000 -0.05983 -0.05980 -0.04170 D22 -1.76114 0.00003 0.00000 -0.05447 -0.05433 -1.81547 D23 -1.86249 -0.00001 0.00000 -0.02467 -0.02475 -1.88723 D24 1.78452 -0.00013 0.00000 -0.06063 -0.06072 1.72380 D25 0.00527 0.00006 0.00000 -0.05527 -0.05525 -0.04997 D26 -0.94700 0.00000 0.00000 0.04210 0.04208 -0.90492 D27 1.17240 0.00022 0.00000 0.05244 0.05246 1.22487 D28 -3.05982 0.00036 0.00000 0.04138 0.04141 -3.01841 D29 1.00098 -0.00020 0.00000 0.04560 0.04559 1.04657 D30 3.12038 0.00002 0.00000 0.05593 0.05597 -3.10683 D31 -1.11183 0.00016 0.00000 0.04488 0.04491 -1.06692 D32 -3.05461 -0.00015 0.00000 0.04554 0.04546 -3.00914 D33 -0.93520 0.00007 0.00000 0.05587 0.05585 -0.87936 D34 1.11576 0.00021 0.00000 0.04482 0.04479 1.16055 D35 0.93671 -0.00009 0.00000 0.04440 0.04442 0.98112 D36 -1.18523 -0.00003 0.00000 0.03856 0.03856 -1.14668 D37 3.04457 0.00030 0.00000 0.04712 0.04701 3.09158 D38 -1.01104 -0.00014 0.00000 0.05116 0.05116 -0.95988 D39 -3.13298 -0.00008 0.00000 0.04531 0.04530 -3.08768 D40 1.09682 0.00025 0.00000 0.05387 0.05376 1.15058 D41 3.04255 -0.00009 0.00000 0.05315 0.05328 3.09583 D42 0.92061 -0.00004 0.00000 0.04731 0.04742 0.96803 D43 -1.13277 0.00030 0.00000 0.05587 0.05587 -1.07690 D44 -1.14748 0.00020 0.00000 -0.00615 -0.00591 -1.15339 D45 -2.94613 -0.00019 0.00000 -0.02421 -0.02421 -2.97035 D46 0.59064 -0.00047 0.00000 -0.00679 -0.00680 0.58384 D47 1.82386 0.00025 0.00000 -0.01091 -0.01073 1.81313 D48 0.02521 -0.00014 0.00000 -0.02897 -0.02903 -0.00382 D49 -2.72120 -0.00042 0.00000 -0.01155 -0.01162 -2.73282 D50 -0.00351 0.00000 0.00000 -0.00693 -0.00694 -0.01045 D51 2.96921 -0.00002 0.00000 -0.00803 -0.00810 2.96111 D52 -2.97557 -0.00006 0.00000 -0.00199 -0.00193 -2.97750 D53 -0.00285 -0.00008 0.00000 -0.00309 -0.00309 -0.00594 D54 1.20286 0.00019 0.00000 0.02567 0.02537 1.22823 D55 -0.95580 0.00009 0.00000 0.02574 0.02558 -0.93023 D56 -2.96979 -0.00011 0.00000 0.02301 0.02285 -2.94694 D57 -0.55205 0.00024 0.00000 0.02359 0.02354 -0.52851 D58 -2.71071 0.00014 0.00000 0.02366 0.02375 -2.68696 D59 1.55848 -0.00006 0.00000 0.02094 0.02102 1.57950 D60 2.97154 0.00000 0.00000 0.03634 0.03616 3.00770 D61 0.81287 -0.00011 0.00000 0.03641 0.03637 0.84924 D62 -1.20112 -0.00030 0.00000 0.03369 0.03364 -1.16748 D63 1.15699 -0.00021 0.00000 -0.01522 -0.01547 1.14153 D64 -1.81485 -0.00021 0.00000 -0.01428 -0.01447 -1.82932 D65 2.95782 -0.00002 0.00000 -0.01035 -0.01038 2.94744 D66 -0.01402 -0.00002 0.00000 -0.00941 -0.00939 -0.02341 D67 -0.59372 0.00014 0.00000 -0.00211 -0.00206 -0.59579 D68 2.71762 0.00014 0.00000 -0.00117 -0.00107 2.71655 D69 -1.17881 -0.00034 0.00000 0.01406 0.01443 -1.16438 D70 0.98225 -0.00031 0.00000 0.01438 0.01459 0.99685 D71 2.99864 -0.00034 0.00000 0.01289 0.01313 3.01176 D72 0.58058 -0.00011 0.00000 0.01976 0.01986 0.60043 D73 2.74164 -0.00008 0.00000 0.02008 0.02002 2.76166 D74 -1.52516 -0.00011 0.00000 0.01859 0.01855 -1.50661 D75 -2.95654 0.00005 0.00000 0.02924 0.02939 -2.92715 D76 -0.79548 0.00008 0.00000 0.02956 0.02955 -0.76593 D77 1.22090 0.00005 0.00000 0.02807 0.02808 1.24899 D78 -0.01977 0.00013 0.00000 -0.02690 -0.02686 -0.04663 D79 2.14378 0.00003 0.00000 -0.03464 -0.03473 2.10905 D80 -2.11366 0.00015 0.00000 -0.02465 -0.02470 -2.13836 D81 -2.17961 -0.00007 0.00000 -0.03124 -0.03112 -2.21073 D82 -0.01606 -0.00017 0.00000 -0.03899 -0.03899 -0.05505 D83 2.00968 -0.00005 0.00000 -0.02899 -0.02896 1.98073 D84 2.07069 0.00007 0.00000 -0.02808 -0.02799 2.04271 D85 -2.04894 -0.00004 0.00000 -0.03583 -0.03586 -2.08480 D86 -0.02320 0.00008 0.00000 -0.02583 -0.02583 -0.04902 Item Value Threshold Converged? Maximum Force 0.003897 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.149935 0.001800 NO RMS Displacement 0.033997 0.001200 NO Predicted change in Energy=-1.950551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.766077 -1.097733 0.032806 2 8 0 2.405810 0.057437 0.526682 3 6 0 1.778619 1.182005 -0.044194 4 6 0 0.660344 0.724764 -0.918348 5 6 0 0.656895 -0.687162 -0.869587 6 1 0 0.330419 1.342568 -1.757768 7 1 0 0.289671 -1.356725 -1.650794 8 8 0 2.220636 -2.166850 0.407160 9 8 0 2.249283 2.269490 0.247922 10 6 0 -0.703722 0.831366 1.408988 11 6 0 -1.056998 1.405005 0.184771 12 6 0 -1.010055 -1.302764 0.366313 13 6 0 -0.673511 -0.562839 1.499518 14 1 0 -0.823802 -2.388945 0.338921 15 1 0 -0.937181 2.489079 0.025241 16 6 0 -2.047214 -0.791937 -0.571605 17 6 0 -2.055010 0.723922 -0.704854 18 1 0 -1.876481 1.018561 -1.772907 19 1 0 -3.074741 1.113800 -0.431069 20 1 0 -0.300037 1.451169 2.223986 21 1 0 -0.240573 -1.053698 2.384404 22 1 0 -1.921938 -1.263704 -1.582400 23 1 0 -3.047650 -1.133287 -0.183575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409819 0.000000 3 C 2.281073 1.408517 0.000000 4 C 2.334274 2.362221 1.491225 0.000000 5 C 1.487671 2.358537 2.330949 1.412772 0.000000 6 H 3.349975 3.343279 2.249310 1.093233 2.239477 7 H 2.254188 3.349522 3.353100 2.237514 1.092453 8 O 1.220564 2.235180 3.407922 3.543010 2.502967 9 O 3.408512 2.235036 1.220443 2.504215 3.539254 10 C 3.422748 3.323645 2.897706 2.699728 3.057631 11 C 3.775784 3.731472 2.853572 2.151479 2.902803 12 C 2.803600 3.680217 3.757565 2.924287 2.164518 13 C 2.896368 3.288368 3.382376 3.046828 2.719944 14 H 2.910054 4.055914 4.435207 3.671321 2.559106 15 H 4.491423 4.164122 3.014769 2.560323 3.664738 16 C 3.872985 4.664449 4.337234 3.122736 2.722494 17 C 4.296892 4.675446 3.917017 2.723734 3.061491 18 H 4.583397 4.954783 4.046593 2.692966 3.184882 19 H 5.342245 5.663005 4.869232 3.786773 4.166638 20 H 3.945504 3.484959 3.088349 3.365153 3.880512 21 H 3.091699 3.418932 3.869573 3.857817 3.395329 22 H 4.029627 4.992298 4.694858 3.326131 2.736948 23 H 4.818720 5.626945 5.354706 4.212061 3.793850 6 7 8 9 10 6 H 0.000000 7 H 2.701719 0.000000 8 O 4.536061 2.936002 0.000000 9 O 2.926434 4.538132 4.439290 0.000000 10 C 3.370329 3.890609 4.306371 3.483750 0.000000 11 C 2.387945 3.579101 4.852885 3.418014 1.397346 12 C 3.647790 2.400191 3.344500 4.837179 2.394895 13 C 3.904915 3.388575 3.484564 4.258087 1.397467 14 H 4.433117 2.502852 3.053292 5.581501 3.395566 15 H 2.469903 4.370866 5.638737 3.201775 2.171928 16 C 3.408259 2.635272 4.589435 5.338899 2.891857 17 C 2.679855 3.274358 5.279611 4.671563 2.511146 18 H 2.230609 3.217003 5.629024 4.761354 3.396301 19 H 3.661636 4.348619 6.285405 5.490162 3.014517 20 H 4.032819 4.821405 4.769142 3.327689 1.100608 21 H 4.819306 4.081153 3.347560 4.669853 2.172420 22 H 3.449133 2.214621 4.683476 5.764775 3.849905 23 H 4.474292 3.652447 5.401117 6.310514 3.448205 11 12 13 14 15 11 C 0.000000 12 C 2.714254 0.000000 13 C 2.397505 1.394598 0.000000 14 H 3.804235 1.102375 2.168926 0.000000 15 H 1.102280 3.807849 3.399590 4.889414 0.000000 16 C 2.525705 1.488735 2.495816 2.208218 3.514749 17 C 1.500445 2.519283 2.902335 3.506463 2.213223 18 H 2.157172 3.273455 3.828410 4.144762 2.505602 19 H 2.129635 3.276970 3.507733 4.234246 2.582397 20 H 2.175665 3.396943 2.172686 4.309789 2.513501 21 H 3.398552 2.174127 1.100637 2.511383 4.313025 22 H 3.315573 2.151869 3.398235 2.482649 4.199718 23 H 3.246737 2.117285 2.965595 2.606757 4.197525 16 17 18 19 20 16 C 0.000000 17 C 1.521725 0.000000 18 H 2.179491 1.122240 0.000000 19 H 2.169654 1.125528 1.801507 0.000000 20 H 3.987415 3.490977 4.318272 3.855141 0.000000 21 H 3.474257 3.999454 4.924803 4.545046 2.510703 22 H 1.122481 2.176799 2.290653 2.882194 4.948704 23 H 1.126037 2.169399 2.920285 2.260838 4.474946 21 22 23 21 H 0.000000 22 H 4.313540 0.000000 23 H 3.805330 1.800263 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 -1.444044 1.156186 -0.247967 2 8 0 -2.145667 0.030647 0.230026 3 6 0 -1.487587 -1.124437 -0.235413 4 6 0 -0.286255 -0.717992 -1.019859 5 6 0 -0.263685 0.694582 -1.026968 6 1 0 0.108999 -1.373924 -1.800042 7 1 0 0.184891 1.326726 -1.796789 8 8 0 -1.913121 2.245570 0.040104 9 8 0 -2.001216 -2.192822 0.054793 10 6 0 0.856295 -0.746825 1.426011 11 6 0 1.310883 -1.374711 0.263391 12 6 0 1.292758 1.338605 0.332391 13 6 0 0.841219 0.650194 1.458049 14 1 0 1.128002 2.425080 0.244883 15 1 0 1.188112 -2.462764 0.136545 16 6 0 2.402994 0.776318 -0.484642 17 6 0 2.397642 -0.743703 -0.556435 18 1 0 2.313069 -1.079531 -1.623904 19 1 0 3.381250 -1.135254 -0.174314 20 1 0 0.369147 -1.327397 2.224109 21 1 0 0.337103 1.182502 2.278973 22 1 0 2.379002 1.207841 -1.520584 23 1 0 3.369128 1.120251 -0.019609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557346 0.8571283 0.6507973 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 468.4858175001 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.006656 -0.000489 0.004146 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512960841828E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 0.000109167 0.001298084 -0.000662453 2 8 0.000361841 -0.000023641 -0.000311087 3 6 -0.000750587 -0.000785821 -0.000859051 4 6 -0.000202774 -0.002367414 0.001412189 5 6 -0.001780287 0.002284932 0.001661966 6 1 0.000171480 -0.000383622 -0.000236607 7 1 0.000936206 0.000003435 -0.000427430 8 8 -0.000128184 -0.000090202 0.000215402 9 8 -0.000233768 0.000042768 0.000487800 10 6 -0.000909591 -0.000539847 -0.003551744 11 6 -0.002612731 -0.004526492 -0.001913375 12 6 0.001827720 0.000196355 -0.000145486 13 6 0.000022166 0.001756961 -0.000960397 14 1 0.000099992 -0.000084822 0.000543209 15 1 0.000509135 -0.000335716 0.000393533 16 6 -0.001162758 0.000446196 -0.000702274 17 6 0.004385048 0.003163612 0.004913974 18 1 0.000021659 -0.000050814 0.000192859 19 1 0.000224642 0.000038814 0.000119901 20 1 -0.000374162 -0.000000660 -0.000086600 21 1 -0.000195348 0.000014180 -0.000062268 22 1 0.000030686 -0.000044159 -0.000019473 23 1 -0.000349552 -0.000012128 -0.000002587 ------------------------------------------------------------------- Cartesian Forces: Max 0.004913974 RMS 0.001391185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006485175 RMS 0.000745049 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 10 17 25 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 --- -0.08396 -0.00049 0.00219 0.00708 0.00850 Eigenvalues --- 0.00948 0.01200 0.01459 0.01686 0.02073 Eigenvalues --- 0.02191 0.02781 0.02895 0.03021 0.03134 Eigenvalues --- 0.03490 0.03695 0.03892 0.03940 0.04064 Eigenvalues --- 0.04210 0.04352 0.04554 0.04890 0.05479 Eigenvalues --- 0.06421 0.06724 0.06896 0.06958 0.07555 Eigenvalues --- 0.08905 0.09745 0.10343 0.10474 0.11480 Eigenvalues --- 0.13394 0.15010 0.16671 0.17006 0.24312 Eigenvalues --- 0.27235 0.29628 0.31009 0.32082 0.32439 Eigenvalues --- 0.32597 0.33619 0.35105 0.35528 0.36522 Eigenvalues --- 0.36878 0.37090 0.37696 0.40132 0.40715 Eigenvalues --- 0.41117 0.45421 0.48089 0.51742 0.59275 Eigenvalues --- 0.69046 1.18668 1.19515 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D68 1 -0.58196 -0.57571 -0.12573 0.12232 -0.11966 D22 D12 D72 D67 D18 1 -0.11672 0.11541 0.11227 -0.11198 0.11102 RFO step: Lambda0=1.189415581D-05 Lambda=-5.41132231D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08322271 RMS(Int)= 0.00266904 Iteration 2 RMS(Cart)= 0.00387803 RMS(Int)= 0.00087049 Iteration 3 RMS(Cart)= 0.00000613 RMS(Int)= 0.00087048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66417 -0.00072 0.00000 -0.00269 -0.00258 2.66159 R2 2.81129 -0.00037 0.00000 0.00491 0.00486 2.81615 R3 2.30653 0.00010 0.00000 -0.00030 -0.00030 2.30623 R4 2.66171 -0.00065 0.00000 0.00224 0.00236 2.66407 R5 2.81801 -0.00084 0.00000 -0.00420 -0.00423 2.81377 R6 2.30630 0.00006 0.00000 0.00020 0.00020 2.30650 R7 2.66975 -0.00280 0.00000 -0.00214 -0.00294 2.66682 R8 2.06591 -0.00009 0.00000 -0.00218 -0.00218 2.06373 R9 4.06571 -0.00111 0.00000 0.02544 0.02526 4.09096 R10 2.06444 -0.00001 0.00000 0.00178 0.00178 2.06621 R11 4.09035 -0.00088 0.00000 -0.02600 -0.02620 4.06414 R12 2.64060 -0.00376 0.00000 0.00090 0.00131 2.64191 R13 2.64083 -0.00198 0.00000 0.00070 0.00137 2.64220 R14 2.07985 -0.00020 0.00000 0.00000 0.00000 2.07985 R15 2.08301 -0.00033 0.00000 -0.00122 -0.00122 2.08179 R16 2.83543 -0.00649 0.00000 0.00329 0.00326 2.83868 R17 2.63541 -0.00134 0.00000 0.00130 0.00152 2.63693 R18 2.08319 0.00009 0.00000 0.00029 0.00029 2.08348 R19 2.81330 0.00039 0.00000 -0.00102 -0.00101 2.81229 R20 2.07990 -0.00013 0.00000 0.00016 0.00016 2.08007 R21 2.87564 -0.00016 0.00000 -0.00125 -0.00129 2.87436 R22 2.12118 0.00004 0.00000 0.00111 0.00111 2.12229 R23 2.12790 0.00031 0.00000 -0.00041 -0.00041 2.12749 R24 2.12073 -0.00019 0.00000 -0.00048 -0.00048 2.12025 R25 2.12694 -0.00016 0.00000 0.00028 0.00028 2.12722 A1 1.90147 0.00031 0.00000 0.00032 0.00008 1.90155 A2 2.02781 -0.00014 0.00000 0.00149 0.00162 2.02944 A3 2.35385 -0.00017 0.00000 -0.00186 -0.00176 2.35209 A4 1.88615 -0.00090 0.00000 0.00043 0.00030 1.88645 A5 1.90361 0.00036 0.00000 -0.00083 -0.00112 1.90248 A6 2.02939 -0.00030 0.00000 -0.00152 -0.00146 2.02794 A7 2.35002 -0.00005 0.00000 0.00268 0.00274 2.35276 A8 1.86297 0.00024 0.00000 0.00349 0.00371 1.86668 A9 2.09802 -0.00013 0.00000 0.01921 0.01882 2.11684 A10 1.77326 -0.00035 0.00000 -0.07031 -0.06850 1.70476 A11 2.20253 -0.00009 0.00000 -0.00456 -0.00479 2.19774 A12 1.87165 0.00018 0.00000 0.01246 0.00830 1.87996 A13 1.54491 0.00008 0.00000 0.01703 0.01898 1.56389 A14 1.87018 0.00000 0.00000 -0.00268 -0.00260 1.86758 A15 2.11208 -0.00014 0.00000 -0.01923 -0.01958 2.09250 A16 1.72071 0.00002 0.00000 0.06204 0.06395 1.78466 A17 2.20021 -0.00001 0.00000 0.00570 0.00564 2.20585 A18 1.88160 -0.00014 0.00000 -0.00351 -0.00772 1.87388 A19 1.54591 0.00040 0.00000 -0.01976 -0.01787 1.52804 A20 2.06211 0.00073 0.00000 0.00093 0.00032 2.06243 A21 2.10633 -0.00042 0.00000 0.00070 0.00100 2.10733 A22 2.10126 -0.00029 0.00000 -0.00055 -0.00037 2.10089 A23 1.68867 -0.00032 0.00000 0.01723 0.01630 1.70497 A24 1.72135 -0.00014 0.00000 -0.01186 -0.01054 1.71081 A25 1.65430 0.00068 0.00000 -0.01435 -0.01513 1.63917 A26 2.09793 -0.00021 0.00000 0.00276 0.00291 2.10084 A27 2.09586 0.00033 0.00000 -0.00962 -0.00973 2.08613 A28 2.01852 -0.00019 0.00000 0.00999 0.01011 2.02863 A29 1.69836 -0.00038 0.00000 -0.02129 -0.02199 1.67637 A30 1.70714 0.00011 0.00000 0.01270 0.01393 1.72107 A31 1.65009 0.00041 0.00000 0.00947 0.00858 1.65868 A32 2.09693 0.00014 0.00000 -0.00519 -0.00487 2.09206 A33 2.09208 -0.00080 0.00000 0.00793 0.00763 2.09971 A34 2.02655 0.00060 0.00000 -0.00267 -0.00254 2.02401 A35 2.06175 -0.00024 0.00000 0.00303 0.00223 2.06398 A36 2.10078 0.00017 0.00000 -0.00075 -0.00046 2.10033 A37 2.10783 0.00007 0.00000 -0.00209 -0.00168 2.10615 A38 1.98290 -0.00148 0.00000 0.01073 0.00903 1.99193 A39 1.92342 0.00040 0.00000 -0.00670 -0.00608 1.91733 A40 1.87323 0.00057 0.00000 0.00038 0.00080 1.87403 A41 1.91813 0.00051 0.00000 -0.00397 -0.00388 1.91425 A42 1.90455 0.00031 0.00000 -0.00092 -0.00001 1.90455 A43 1.85674 -0.00024 0.00000 0.00000 -0.00026 1.85647 A44 1.97887 0.00122 0.00000 -0.00394 -0.00581 1.97307 A45 1.91696 -0.00037 0.00000 0.00250 0.00306 1.92002 A46 1.87671 -0.00052 0.00000 -0.00023 0.00036 1.87706 A47 1.92203 -0.00048 0.00000 0.00209 0.00232 1.92435 A48 1.90541 -0.00015 0.00000 0.00052 0.00141 1.90682 A49 1.85948 0.00023 0.00000 -0.00086 -0.00114 1.85834 D1 -0.02533 0.00004 0.00000 0.02617 0.02705 0.00172 D2 3.10727 0.00016 0.00000 0.02160 0.02285 3.13011 D3 0.01417 0.00012 0.00000 -0.01925 -0.01980 -0.00563 D4 2.71493 -0.00020 0.00000 -0.05000 -0.04951 2.66542 D5 -1.93597 0.00026 0.00000 -0.03903 -0.03653 -1.97251 D6 -3.11603 -0.00004 0.00000 -0.01349 -0.01452 -3.13055 D7 -0.41527 -0.00036 0.00000 -0.04424 -0.04424 -0.45950 D8 1.21701 0.00011 0.00000 -0.03327 -0.03125 1.18576 D9 0.02667 -0.00016 0.00000 -0.02314 -0.02401 0.00266 D10 -3.09817 -0.00016 0.00000 -0.03951 -0.04072 -3.13888 D11 -0.01775 0.00022 0.00000 0.01103 0.01154 -0.00621 D12 -2.68303 0.00019 0.00000 -0.02003 -0.02051 -2.70354 D13 1.94030 0.00035 0.00000 -0.00279 -0.00526 1.93504 D14 3.10273 0.00021 0.00000 0.03159 0.03259 3.13532 D15 0.43745 0.00019 0.00000 0.00053 0.00054 0.43799 D16 -1.22240 0.00035 0.00000 0.01777 0.01579 -1.20661 D17 0.00210 -0.00020 0.00000 0.00490 0.00490 0.00701 D18 -2.67005 0.00018 0.00000 0.04592 0.04555 -2.62450 D19 1.83936 -0.00023 0.00000 0.07225 0.07281 1.91217 D20 2.63045 -0.00018 0.00000 0.04701 0.04740 2.67786 D21 -0.04170 0.00020 0.00000 0.08804 0.08805 0.04635 D22 -1.81547 -0.00021 0.00000 0.11436 0.11531 -1.70016 D23 -1.88723 0.00003 0.00000 0.07749 0.07701 -1.81022 D24 1.72380 0.00041 0.00000 0.11852 0.11766 1.84146 D25 -0.04997 -0.00001 0.00000 0.14484 0.14492 0.09494 D26 -0.90492 -0.00011 0.00000 -0.10774 -0.10790 -1.01282 D27 1.22487 -0.00045 0.00000 -0.10330 -0.10330 1.12156 D28 -3.01841 -0.00052 0.00000 -0.09813 -0.09772 -3.11613 D29 1.04657 0.00006 0.00000 -0.12887 -0.12898 0.91759 D30 -3.10683 -0.00027 0.00000 -0.12443 -0.12438 3.05197 D31 -1.06692 -0.00034 0.00000 -0.11926 -0.11880 -1.18572 D32 -3.00914 0.00004 0.00000 -0.12483 -0.12495 -3.13409 D33 -0.87936 -0.00030 0.00000 -0.12038 -0.12035 -0.99970 D34 1.16055 -0.00037 0.00000 -0.11521 -0.11476 1.04579 D35 0.98112 0.00025 0.00000 -0.10630 -0.10584 0.87528 D36 -1.14668 0.00017 0.00000 -0.09879 -0.09864 -1.24531 D37 3.09158 -0.00054 0.00000 -0.09994 -0.10014 2.99144 D38 -0.95988 0.00029 0.00000 -0.12740 -0.12702 -1.08690 D39 -3.08768 0.00020 0.00000 -0.11988 -0.11982 3.07569 D40 1.15058 -0.00051 0.00000 -0.12103 -0.12132 1.02926 D41 3.09583 0.00018 0.00000 -0.12511 -0.12482 2.97101 D42 0.96803 0.00009 0.00000 -0.11760 -0.11761 0.85042 D43 -1.07690 -0.00062 0.00000 -0.11874 -0.11912 -1.19602 D44 -1.15339 -0.00017 0.00000 0.01830 0.02004 -1.13335 D45 -2.97035 0.00026 0.00000 0.02080 0.02145 -2.94889 D46 0.58384 0.00050 0.00000 0.00980 0.00992 0.59376 D47 1.81313 -0.00011 0.00000 0.02515 0.02624 1.83937 D48 -0.00382 0.00032 0.00000 0.02765 0.02765 0.02383 D49 -2.73282 0.00056 0.00000 0.01665 0.01612 -2.71670 D50 -0.01045 0.00012 0.00000 0.01916 0.01910 0.00865 D51 2.96111 0.00012 0.00000 0.02018 0.01956 2.98067 D52 -2.97750 0.00007 0.00000 0.01220 0.01279 -2.96472 D53 -0.00594 0.00008 0.00000 0.01322 0.01324 0.00730 D54 1.22823 -0.00019 0.00000 -0.06593 -0.06737 1.16086 D55 -0.93023 -0.00016 0.00000 -0.06773 -0.06853 -0.99875 D56 -2.94694 0.00004 0.00000 -0.06790 -0.06897 -3.01592 D57 -0.52851 -0.00028 0.00000 -0.07558 -0.07552 -0.60403 D58 -2.68696 -0.00026 0.00000 -0.07737 -0.07668 -2.76364 D59 1.57950 -0.00005 0.00000 -0.07754 -0.07713 1.50238 D60 3.00770 -0.00004 0.00000 -0.08471 -0.08520 2.92250 D61 0.84924 -0.00001 0.00000 -0.08650 -0.08636 0.76289 D62 -1.16748 0.00019 0.00000 -0.08667 -0.08680 -1.25428 D63 1.14153 0.00005 0.00000 0.01905 0.01732 1.15885 D64 -1.82932 0.00003 0.00000 0.01789 0.01674 -1.81258 D65 2.94744 -0.00002 0.00000 0.01936 0.01887 2.96631 D66 -0.02341 -0.00004 0.00000 0.01820 0.01829 -0.00512 D67 -0.59579 -0.00003 0.00000 0.01899 0.01893 -0.57685 D68 2.71655 -0.00005 0.00000 0.01783 0.01835 2.73490 D69 -1.16438 0.00025 0.00000 -0.06712 -0.06557 -1.22995 D70 0.99685 0.00014 0.00000 -0.06962 -0.06877 0.92808 D71 3.01176 0.00038 0.00000 -0.07290 -0.07180 2.93996 D72 0.60043 -0.00010 0.00000 -0.08479 -0.08467 0.51577 D73 2.76166 -0.00021 0.00000 -0.08729 -0.08787 2.67379 D74 -1.50661 0.00004 0.00000 -0.09057 -0.09090 -1.59751 D75 -2.92715 -0.00019 0.00000 -0.08584 -0.08525 -3.01240 D76 -0.76593 -0.00030 0.00000 -0.08835 -0.08845 -0.85438 D77 1.24899 -0.00006 0.00000 -0.09163 -0.09148 1.15751 D78 -0.04663 -0.00006 0.00000 0.10519 0.10526 0.05862 D79 2.10905 -0.00001 0.00000 0.10720 0.10681 2.21586 D80 -2.13836 -0.00010 0.00000 0.10767 0.10758 -2.03078 D81 -2.21073 0.00011 0.00000 0.10920 0.10967 -2.10106 D82 -0.05505 0.00015 0.00000 0.11121 0.11122 0.05617 D83 1.98073 0.00007 0.00000 0.11168 0.11199 2.09272 D84 2.04271 -0.00007 0.00000 0.11198 0.11218 2.15488 D85 -2.08480 -0.00003 0.00000 0.11399 0.11373 -1.97107 D86 -0.04902 -0.00011 0.00000 0.11446 0.11450 0.06548 Item Value Threshold Converged? Maximum Force 0.006485 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.311017 0.001800 NO RMS Displacement 0.083136 0.001200 NO Predicted change in Energy=-3.782574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.796674 -1.053813 0.113275 2 8 0 2.414501 0.150447 0.502875 3 6 0 1.740940 1.213441 -0.132577 4 6 0 0.637622 0.659688 -0.965118 5 6 0 0.675564 -0.743343 -0.818147 6 1 0 0.252706 1.203036 -1.830708 7 1 0 0.364511 -1.482067 -1.561814 8 8 0 2.274230 -2.079062 0.571743 9 8 0 2.161680 2.334865 0.102199 10 6 0 -0.673402 0.787655 1.425615 11 6 0 -1.017119 1.401329 0.217402 12 6 0 -1.047491 -1.314774 0.335045 13 6 0 -0.694761 -0.609071 1.486010 14 1 0 -0.914589 -2.408683 0.299404 15 1 0 -0.840726 2.478709 0.069984 16 6 0 -2.037835 -0.747227 -0.619866 17 6 0 -2.060951 0.773076 -0.661358 18 1 0 -1.942534 1.134727 -1.716840 19 1 0 -3.065729 1.138756 -0.309439 20 1 0 -0.243888 1.373896 2.252159 21 1 0 -0.288287 -1.133912 2.364026 22 1 0 -1.848442 -1.150849 -1.650643 23 1 0 -3.053833 -1.123301 -0.313616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408453 0.000000 3 C 2.281225 1.409765 0.000000 4 C 2.332899 2.360429 1.488985 0.000000 5 C 1.490243 2.359631 2.331101 1.411218 0.000000 6 H 3.355037 3.350658 2.258008 1.092077 2.234386 7 H 2.245087 3.336241 3.347094 2.240034 1.093393 8 O 1.220406 2.234979 3.408965 3.541354 2.504331 9 O 3.408297 2.235205 1.220547 2.503624 3.539907 10 C 3.348808 3.285214 2.904876 2.729610 3.032842 11 C 3.735772 3.663634 2.786517 2.164845 2.921841 12 C 2.864709 3.763034 3.792873 2.903194 2.150652 13 C 2.879140 3.348273 3.445869 3.064804 2.684205 14 H 3.036653 4.203972 4.512008 3.663779 2.559465 15 H 4.408680 4.025506 2.882176 2.562379 3.670086 16 C 3.915986 4.678639 4.284951 3.042479 2.720636 17 C 4.338069 4.666130 3.863665 2.717982 3.132510 18 H 4.703265 4.987955 4.010495 2.729094 3.345031 19 H 5.350607 5.627568 4.810501 3.791336 4.218809 20 H 3.825244 3.409378 3.106808 3.411456 3.841207 21 H 3.069097 3.523993 3.982569 3.893265 3.347802 22 H 4.050641 4.950120 4.558295 3.150953 2.688813 23 H 4.869751 5.673779 5.336945 4.150946 3.782502 6 7 8 9 10 6 H 0.000000 7 H 2.700849 0.000000 8 O 4.542081 2.924978 0.000000 9 O 2.943017 4.535166 4.440259 0.000000 10 C 3.410844 3.892767 4.199489 3.490413 0.000000 11 C 2.417960 3.659028 4.803297 3.315045 1.398039 12 C 3.566562 2.370614 3.416723 4.865476 2.397810 13 C 3.896414 3.342665 3.436811 4.329081 1.398194 14 H 4.352524 2.441074 3.217357 5.657169 3.397514 15 H 2.536842 4.450069 5.543284 3.006022 2.173798 16 C 3.242875 2.683006 4.667722 5.258953 2.898540 17 C 2.627785 3.432107 5.333763 4.566488 2.506184 18 H 2.199253 3.492005 5.774700 4.646914 3.406784 19 H 3.651082 4.494853 6.296507 5.378282 2.976056 20 H 4.116504 4.803443 4.592128 3.366385 1.100607 21 H 4.832163 3.994944 3.266815 4.811508 2.172867 22 H 3.160383 2.239365 4.774621 5.594974 3.821241 23 H 4.318173 3.656745 5.485034 6.271634 3.513279 11 12 13 14 15 11 C 0.000000 12 C 2.718819 0.000000 13 C 2.398955 1.395405 0.000000 14 H 3.812273 1.102529 2.166786 0.000000 15 H 1.101633 3.808349 3.400120 4.893331 0.000000 16 C 2.521739 1.488202 2.501529 2.206168 3.509363 17 C 1.502167 2.525675 2.896202 3.515793 2.221035 18 H 2.160732 3.318341 3.854350 4.204481 2.492591 19 H 2.131504 3.241674 3.449641 4.193139 2.624895 20 H 2.176896 3.398537 2.173115 4.309408 2.517681 21 H 3.400976 2.173906 1.100724 2.505985 4.314957 22 H 3.270214 2.147406 3.385719 2.501382 4.141224 23 H 3.286935 2.117269 3.011362 2.569896 4.244935 16 17 18 19 20 16 C 0.000000 17 C 1.521044 0.000000 18 H 2.180409 1.121988 0.000000 19 H 2.170221 1.125676 1.800655 0.000000 20 H 3.995740 3.485869 4.323836 3.818359 0.000000 21 H 3.480526 3.991477 4.953456 4.475111 2.510694 22 H 1.123068 2.173783 2.288469 2.919401 4.917397 23 H 1.125821 2.168637 2.881443 2.262092 4.551372 21 22 23 21 H 0.000000 22 H 4.307196 0.000000 23 H 3.849431 1.800381 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 -1.477907 1.126390 -0.240961 2 8 0 -2.155679 -0.023830 0.207769 3 6 0 -1.449473 -1.154637 -0.250472 4 6 0 -0.261535 -0.702876 -1.026225 5 6 0 -0.282086 0.708192 -1.025784 6 1 0 0.190212 -1.336817 -1.792173 7 1 0 0.113020 1.362886 -1.807306 8 8 0 -1.973367 2.199082 0.064394 9 8 0 -1.914827 -2.240781 0.055259 10 6 0 0.818160 -0.601413 1.478717 11 6 0 1.259235 -1.339908 0.376631 12 6 0 1.338327 1.373361 0.222059 13 6 0 0.864556 0.793774 1.399673 14 1 0 1.233439 2.459422 0.063821 15 1 0 1.073647 -2.424450 0.322576 16 6 0 2.400507 0.698676 -0.572498 17 6 0 2.393901 -0.818042 -0.458051 18 1 0 2.366296 -1.284468 -1.478121 19 1 0 3.353268 -1.158180 0.022644 20 1 0 0.300780 -1.094472 2.315703 21 1 0 0.389786 1.410849 2.177751 22 1 0 2.316802 0.996847 -1.652021 23 1 0 3.391626 1.091510 -0.210784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552191 0.8602437 0.6523333 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 468.6709514566 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.019893 0.000723 -0.004344 Ang= 2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511068813041E-01 A.U. after 15 cycles NFock= 14 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 0.000017613 0.001199369 -0.000844785 2 8 -0.000071139 0.000219912 0.000426018 3 6 -0.000540994 -0.000951558 -0.000796948 4 6 0.000079790 -0.001496973 0.003550156 5 6 -0.001179384 -0.000092103 -0.000592398 6 1 0.000707850 0.000473180 -0.000024315 7 1 0.000314074 0.000571284 -0.000901735 8 8 -0.000009664 -0.000061013 0.000155978 9 8 0.000269773 0.000121908 -0.000163143 10 6 -0.001534654 -0.000270069 -0.004672217 11 6 -0.003916452 -0.006501239 -0.002392469 12 6 0.002831121 0.001352920 0.002269309 13 6 -0.000539574 0.002581261 -0.001122128 14 1 0.000264455 -0.000033687 0.000167905 15 1 -0.000062482 -0.000191018 0.000407169 16 6 -0.001986076 -0.000441158 -0.001827046 17 6 0.005902408 0.003747547 0.006260055 18 1 0.000039751 -0.000227976 0.000238589 19 1 0.000386329 0.000103867 0.000240487 20 1 -0.000167671 -0.000036989 -0.000263976 21 1 -0.000231186 0.000057011 -0.000077214 22 1 -0.000101174 -0.000252683 -0.000072328 23 1 -0.000472715 0.000128204 0.000035035 ------------------------------------------------------------------- Cartesian Forces: Max 0.006501239 RMS 0.001827277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008118376 RMS 0.000929253 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 16 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08315 0.00089 0.00303 0.00690 0.00845 Eigenvalues --- 0.00964 0.01205 0.01466 0.01683 0.02091 Eigenvalues --- 0.02199 0.02784 0.02946 0.03018 0.03127 Eigenvalues --- 0.03489 0.03710 0.03877 0.03954 0.04076 Eigenvalues --- 0.04253 0.04401 0.04549 0.04917 0.05524 Eigenvalues --- 0.06462 0.06724 0.06949 0.07018 0.07515 Eigenvalues --- 0.08915 0.09746 0.10314 0.10443 0.11454 Eigenvalues --- 0.13363 0.14956 0.16576 0.17005 0.24339 Eigenvalues --- 0.28244 0.29637 0.30963 0.32038 0.32439 Eigenvalues --- 0.32595 0.33697 0.35069 0.35538 0.36505 Eigenvalues --- 0.36871 0.37100 0.37737 0.40130 0.40798 Eigenvalues --- 0.41123 0.45424 0.48251 0.51638 0.59299 Eigenvalues --- 0.69157 1.18669 1.19514 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D68 1 -0.58078 -0.57505 -0.12202 0.12087 -0.12050 D18 D24 D67 D12 D72 1 0.11948 0.11455 -0.11359 0.11274 0.11148 RFO step: Lambda0=6.775779723D-06 Lambda=-7.57424678D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03710867 RMS(Int)= 0.00056335 Iteration 2 RMS(Cart)= 0.00075892 RMS(Int)= 0.00017601 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00017601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66159 -0.00041 0.00000 0.00083 0.00085 2.66244 R2 2.81615 -0.00028 0.00000 -0.00057 -0.00059 2.81556 R3 2.30623 0.00011 0.00000 0.00034 0.00034 2.30657 R4 2.66407 -0.00066 0.00000 -0.00114 -0.00110 2.66297 R5 2.81377 -0.00078 0.00000 -0.00069 -0.00069 2.81308 R6 2.30650 0.00017 0.00000 0.00012 0.00012 2.30662 R7 2.66682 -0.00183 0.00000 -0.00649 -0.00673 2.66009 R8 2.06373 0.00001 0.00000 0.00179 0.00179 2.06552 R9 4.09096 -0.00074 0.00000 0.00050 0.00044 4.09140 R10 2.06621 0.00014 0.00000 -0.00039 -0.00039 2.06583 R11 4.06414 -0.00044 0.00000 0.02283 0.02277 4.08691 R12 2.64191 -0.00517 0.00000 -0.01175 -0.01164 2.63027 R13 2.64220 -0.00282 0.00000 -0.00291 -0.00276 2.63945 R14 2.07985 -0.00028 0.00000 0.00014 0.00014 2.07999 R15 2.08179 -0.00025 0.00000 0.00175 0.00175 2.08353 R16 2.83868 -0.00812 0.00000 -0.02858 -0.02859 2.81009 R17 2.63693 -0.00189 0.00000 -0.00591 -0.00588 2.63105 R18 2.08348 0.00006 0.00000 -0.00026 -0.00026 2.08322 R19 2.81229 0.00099 0.00000 0.00633 0.00639 2.81869 R20 2.08007 -0.00017 0.00000 -0.00026 -0.00026 2.07981 R21 2.87436 0.00006 0.00000 0.00459 0.00465 2.87900 R22 2.12229 0.00014 0.00000 -0.00119 -0.00119 2.12110 R23 2.12749 0.00039 0.00000 0.00063 0.00063 2.12813 R24 2.12025 -0.00029 0.00000 0.00123 0.00123 2.12148 R25 2.12722 -0.00024 0.00000 0.00081 0.00081 2.12803 A1 1.90155 0.00042 0.00000 0.00188 0.00182 1.90337 A2 2.02944 -0.00025 0.00000 -0.00119 -0.00115 2.02828 A3 2.35209 -0.00016 0.00000 -0.00064 -0.00062 2.35148 A4 1.88645 -0.00078 0.00000 -0.00224 -0.00225 1.88420 A5 1.90248 0.00034 0.00000 -0.00080 -0.00083 1.90165 A6 2.02794 -0.00022 0.00000 0.00055 0.00056 2.02850 A7 2.35276 -0.00012 0.00000 0.00025 0.00026 2.35303 A8 1.86668 0.00030 0.00000 0.00322 0.00324 1.86992 A9 2.11684 -0.00050 0.00000 -0.01375 -0.01375 2.10309 A10 1.70476 0.00033 0.00000 0.03049 0.03076 1.73552 A11 2.19774 0.00008 0.00000 0.00261 0.00249 2.20023 A12 1.87996 -0.00003 0.00000 0.00059 -0.00029 1.87967 A13 1.56389 -0.00007 0.00000 -0.01246 -0.01201 1.55188 A14 1.86758 -0.00028 0.00000 -0.00205 -0.00197 1.86561 A15 2.09250 0.00018 0.00000 0.00797 0.00799 2.10049 A16 1.78466 -0.00004 0.00000 -0.02378 -0.02342 1.76124 A17 2.20585 -0.00001 0.00000 -0.00300 -0.00305 2.20280 A18 1.87388 -0.00049 0.00000 0.00169 0.00086 1.87473 A19 1.52804 0.00073 0.00000 0.01421 0.01454 1.54258 A20 2.06243 0.00114 0.00000 0.00241 0.00228 2.06470 A21 2.10733 -0.00067 0.00000 -0.00088 -0.00081 2.10651 A22 2.10089 -0.00046 0.00000 -0.00154 -0.00150 2.09939 A23 1.70497 -0.00039 0.00000 -0.01294 -0.01307 1.69189 A24 1.71081 -0.00022 0.00000 0.00235 0.00245 1.71325 A25 1.63917 0.00112 0.00000 0.01158 0.01142 1.65059 A26 2.10084 -0.00032 0.00000 -0.01046 -0.01045 2.09039 A27 2.08613 0.00039 0.00000 0.00692 0.00685 2.09297 A28 2.02863 -0.00025 0.00000 0.00359 0.00369 2.03232 A29 1.67637 -0.00013 0.00000 0.00526 0.00512 1.68150 A30 1.72107 -0.00019 0.00000 -0.00903 -0.00886 1.71222 A31 1.65868 0.00053 0.00000 0.00396 0.00390 1.66257 A32 2.09206 0.00048 0.00000 0.00386 0.00395 2.09600 A33 2.09971 -0.00084 0.00000 -0.00588 -0.00604 2.09367 A34 2.02401 0.00027 0.00000 0.00180 0.00190 2.02591 A35 2.06398 -0.00037 0.00000 -0.00144 -0.00165 2.06233 A36 2.10033 0.00023 0.00000 0.00017 0.00024 2.10057 A37 2.10615 0.00015 0.00000 0.00127 0.00138 2.10753 A38 1.99193 -0.00227 0.00000 -0.01050 -0.01093 1.98100 A39 1.91733 0.00064 0.00000 0.00409 0.00422 1.92156 A40 1.87403 0.00085 0.00000 0.00101 0.00111 1.87515 A41 1.91425 0.00081 0.00000 0.00473 0.00490 1.91915 A42 1.90455 0.00045 0.00000 0.00014 0.00021 1.90475 A43 1.85647 -0.00038 0.00000 0.00118 0.00110 1.85758 A44 1.97307 0.00164 0.00000 0.01016 0.00965 1.98272 A45 1.92002 -0.00040 0.00000 0.00077 0.00096 1.92098 A46 1.87706 -0.00078 0.00000 -0.00017 -0.00003 1.87704 A47 1.92435 -0.00066 0.00000 -0.00790 -0.00774 1.91660 A48 1.90682 -0.00021 0.00000 -0.00206 -0.00195 1.90486 A49 1.85834 0.00035 0.00000 -0.00129 -0.00138 1.85695 D1 0.00172 -0.00006 0.00000 -0.00594 -0.00580 -0.00408 D2 3.13011 0.00003 0.00000 -0.00259 -0.00239 3.12772 D3 -0.00563 -0.00009 0.00000 0.00564 0.00555 -0.00008 D4 2.66542 -0.00032 0.00000 0.00978 0.00980 2.67522 D5 -1.97251 0.00057 0.00000 0.01456 0.01500 -1.95751 D6 -3.13055 -0.00020 0.00000 0.00140 0.00124 -3.12931 D7 -0.45950 -0.00043 0.00000 0.00554 0.00549 -0.45401 D8 1.18576 0.00045 0.00000 0.01032 0.01069 1.19645 D9 0.00266 0.00017 0.00000 0.00403 0.00389 0.00656 D10 -3.13888 0.00017 0.00000 0.00733 0.00712 -3.13177 D11 -0.00621 -0.00024 0.00000 -0.00050 -0.00042 -0.00663 D12 -2.70354 -0.00004 0.00000 0.01420 0.01408 -2.68946 D13 1.93504 -0.00006 0.00000 0.01255 0.01216 1.94720 D14 3.13532 -0.00023 0.00000 -0.00466 -0.00450 3.13083 D15 0.43799 -0.00004 0.00000 0.01003 0.01000 0.44800 D16 -1.20661 -0.00006 0.00000 0.00838 0.00808 -1.19853 D17 0.00701 0.00019 0.00000 -0.00305 -0.00304 0.00397 D18 -2.62450 0.00038 0.00000 -0.01139 -0.01149 -2.63600 D19 1.91217 -0.00019 0.00000 -0.03017 -0.03001 1.88216 D20 2.67786 -0.00020 0.00000 -0.02397 -0.02389 2.65397 D21 0.04635 -0.00002 0.00000 -0.03232 -0.03234 0.01400 D22 -1.70016 -0.00059 0.00000 -0.05109 -0.05086 -1.75102 D23 -1.81022 -0.00029 0.00000 -0.03878 -0.03886 -1.84908 D24 1.84146 -0.00010 0.00000 -0.04712 -0.04732 1.79413 D25 0.09494 -0.00067 0.00000 -0.06590 -0.06584 0.02911 D26 -1.01282 0.00006 0.00000 0.04456 0.04447 -0.96835 D27 1.12156 -0.00043 0.00000 0.03100 0.03097 1.15253 D28 -3.11613 -0.00050 0.00000 0.03726 0.03739 -3.07874 D29 0.91759 0.00050 0.00000 0.06015 0.06022 0.97781 D30 3.05197 0.00002 0.00000 0.04659 0.04672 3.09869 D31 -1.18572 -0.00005 0.00000 0.05285 0.05314 -1.13258 D32 -3.13409 0.00055 0.00000 0.05812 0.05810 -3.07599 D33 -0.99970 0.00007 0.00000 0.04456 0.04460 -0.95511 D34 1.04579 0.00000 0.00000 0.05082 0.05102 1.09681 D35 0.87528 0.00041 0.00000 0.04368 0.04377 0.91906 D36 -1.24531 -0.00001 0.00000 0.04037 0.04039 -1.20492 D37 2.99144 -0.00037 0.00000 0.03926 0.03919 3.03063 D38 -1.08690 0.00092 0.00000 0.05551 0.05552 -1.03138 D39 3.07569 0.00050 0.00000 0.05220 0.05214 3.12783 D40 1.02926 0.00014 0.00000 0.05110 0.05094 1.08019 D41 2.97101 0.00076 0.00000 0.05325 0.05326 3.02427 D42 0.85042 0.00033 0.00000 0.04994 0.04988 0.90030 D43 -1.19602 -0.00002 0.00000 0.04884 0.04868 -1.14734 D44 -1.13335 -0.00051 0.00000 -0.01106 -0.01063 -1.14398 D45 -2.94889 0.00009 0.00000 -0.00263 -0.00247 -2.95136 D46 0.59376 0.00066 0.00000 -0.00363 -0.00355 0.59021 D47 1.83937 -0.00046 0.00000 -0.01126 -0.01101 1.82836 D48 0.02383 0.00014 0.00000 -0.00283 -0.00284 0.02099 D49 -2.71670 0.00072 0.00000 -0.00383 -0.00393 -2.72063 D50 0.00865 0.00013 0.00000 -0.01082 -0.01084 -0.00218 D51 2.98067 0.00018 0.00000 -0.01073 -0.01092 2.96975 D52 -2.96472 0.00009 0.00000 -0.01069 -0.01053 -2.97525 D53 0.00730 0.00015 0.00000 -0.01060 -0.01061 -0.00331 D54 1.16086 -0.00010 0.00000 0.03177 0.03169 1.19255 D55 -0.99875 -0.00012 0.00000 0.03417 0.03410 -0.96466 D56 -3.01592 0.00012 0.00000 0.03539 0.03525 -2.98067 D57 -0.60403 -0.00038 0.00000 0.03874 0.03886 -0.56517 D58 -2.76364 -0.00040 0.00000 0.04113 0.04127 -2.72238 D59 1.50238 -0.00016 0.00000 0.04235 0.04242 1.54480 D60 2.92250 0.00019 0.00000 0.04098 0.04102 2.96352 D61 0.76289 0.00018 0.00000 0.04338 0.04343 0.80632 D62 -1.25428 0.00041 0.00000 0.04460 0.04458 -1.20970 D63 1.15885 0.00026 0.00000 -0.00021 -0.00058 1.15827 D64 -1.81258 0.00020 0.00000 -0.00019 -0.00038 -1.81296 D65 2.96631 0.00007 0.00000 -0.00666 -0.00689 2.95942 D66 -0.00512 0.00001 0.00000 -0.00664 -0.00669 -0.01181 D67 -0.57685 -0.00011 0.00000 -0.00688 -0.00701 -0.58387 D68 2.73490 -0.00017 0.00000 -0.00685 -0.00681 2.72809 D69 -1.22995 0.00006 0.00000 0.03454 0.03465 -1.19530 D70 0.92808 -0.00003 0.00000 0.03627 0.03637 0.96444 D71 2.93996 0.00032 0.00000 0.04032 0.04048 2.98044 D72 0.51577 0.00007 0.00000 0.04200 0.04183 0.55760 D73 2.67379 -0.00002 0.00000 0.04372 0.04355 2.71734 D74 -1.59751 0.00033 0.00000 0.04777 0.04767 -1.54984 D75 -3.01240 -0.00005 0.00000 0.04234 0.04227 -2.97014 D76 -0.85438 -0.00014 0.00000 0.04406 0.04399 -0.81039 D77 1.15751 0.00021 0.00000 0.04811 0.04810 1.20561 D78 0.05862 -0.00010 0.00000 -0.05443 -0.05444 0.00419 D79 2.21586 0.00006 0.00000 -0.05203 -0.05208 2.16377 D80 -2.03078 -0.00002 0.00000 -0.05936 -0.05931 -2.09009 D81 -2.10106 0.00007 0.00000 -0.05583 -0.05581 -2.15687 D82 0.05617 0.00024 0.00000 -0.05343 -0.05345 0.00272 D83 2.09272 0.00015 0.00000 -0.06076 -0.06068 2.03204 D84 2.15488 -0.00018 0.00000 -0.05998 -0.06002 2.09486 D85 -1.97107 -0.00002 0.00000 -0.05758 -0.05767 -2.02874 D86 0.06548 -0.00011 0.00000 -0.06490 -0.06489 0.00059 Item Value Threshold Converged? Maximum Force 0.008118 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.136861 0.001800 NO RMS Displacement 0.037129 0.001200 NO Predicted change in Energy=-4.212753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792113 -1.071943 0.079008 2 8 0 2.419493 0.112822 0.512292 3 6 0 1.758115 1.200641 -0.091877 4 6 0 0.652196 0.682106 -0.942791 5 6 0 0.673862 -0.721712 -0.841180 6 1 0 0.292796 1.259850 -1.798211 7 1 0 0.346285 -1.429778 -1.606945 8 8 0 2.259827 -2.116176 0.504041 9 8 0 2.190804 2.310440 0.174623 10 6 0 -0.690910 0.805229 1.409628 11 6 0 -1.041167 1.398654 0.200291 12 6 0 -1.034172 -1.311070 0.347329 13 6 0 -0.685705 -0.589413 1.485864 14 1 0 -0.877275 -2.401751 0.314710 15 1 0 -0.882052 2.479913 0.054703 16 6 0 -2.052266 -0.766601 -0.597055 17 6 0 -2.056166 0.754888 -0.675276 18 1 0 -1.909773 1.081589 -1.739305 19 1 0 -3.067435 1.138159 -0.361357 20 1 0 -0.274199 1.407625 2.231193 21 1 0 -0.262356 -1.096718 2.366039 22 1 0 -1.901244 -1.202476 -1.620322 23 1 0 -3.061928 -1.120753 -0.245791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408904 0.000000 3 C 2.279254 1.409181 0.000000 4 C 2.328126 2.358960 1.488620 0.000000 5 C 1.489930 2.361263 2.330773 1.407658 0.000000 6 H 3.348009 3.343193 2.249943 1.093024 2.233318 7 H 2.249645 3.342002 3.347806 2.234891 1.093188 8 O 1.220586 2.234724 3.407067 3.536690 2.503883 9 O 3.407142 2.235139 1.220613 2.503478 3.539339 10 C 3.385222 3.310476 2.899758 2.711635 3.043072 11 C 3.761122 3.704981 2.821446 2.165076 2.919236 12 C 2.849046 3.739317 3.781332 2.912215 2.162701 13 C 2.889924 3.329149 3.415527 3.050427 2.698343 14 H 2.991584 4.151000 4.481945 3.664801 2.562155 15 H 4.446058 4.088118 2.937432 2.565350 3.670678 16 C 3.915296 4.690487 4.317899 3.087458 2.737405 17 C 4.326142 4.674836 3.884301 2.722514 3.108203 18 H 4.652732 4.975012 4.022636 2.712509 3.276231 19 H 5.356648 5.649864 4.833473 3.792321 4.205550 20 H 3.879408 3.447769 3.093509 3.385078 3.856471 21 H 3.074405 3.477309 3.924477 3.866391 3.362051 22 H 4.067633 4.994679 4.637027 3.245112 2.733014 23 H 4.865140 5.669425 5.352138 4.186983 3.803926 6 7 8 9 10 6 H 0.000000 7 H 2.696951 0.000000 8 O 4.535099 2.930707 0.000000 9 O 2.932278 4.534917 4.439393 0.000000 10 C 3.385940 3.894964 4.249887 3.477812 0.000000 11 C 2.406810 3.631963 4.831444 3.358222 1.391880 12 C 3.601919 2.395609 3.394581 4.852385 2.392704 13 C 3.893891 3.367000 3.459933 4.289850 1.396734 14 H 4.386436 2.476810 3.155758 5.624721 3.393862 15 H 2.510401 4.422168 5.585458 3.079862 2.162619 16 C 3.323943 2.685653 4.650582 5.297859 2.889760 17 C 2.652092 3.378246 5.316163 4.602046 2.492646 18 H 2.210556 3.378503 5.713480 4.689129 3.387887 19 H 3.656570 4.449638 6.302327 5.413926 2.982465 20 H 4.071783 4.813228 4.671350 3.334786 1.100681 21 H 4.816907 4.033111 3.296625 4.735930 2.171586 22 H 3.302802 2.259033 4.760490 5.683948 3.830976 23 H 4.396755 3.682955 5.465729 6.288167 3.474413 11 12 13 14 15 11 C 0.000000 12 C 2.713720 0.000000 13 C 2.394048 1.392293 0.000000 14 H 3.805658 1.102391 2.166303 0.000000 15 H 1.102558 3.805302 3.392276 4.888586 0.000000 16 C 2.519208 1.491584 2.497485 2.210347 3.511985 17 C 1.487036 2.521582 2.890646 3.512011 2.210684 18 H 2.148729 3.293256 3.833054 4.173570 2.495994 19 H 2.118741 3.261153 3.474099 4.217206 2.597943 20 H 2.170918 3.393789 2.170948 4.306734 2.501279 21 H 3.394687 2.171828 1.100587 2.507826 4.303323 22 H 3.289413 2.152964 3.391426 2.496221 4.171863 23 H 3.260349 2.121275 2.987873 2.593805 4.219829 16 17 18 19 20 16 C 0.000000 17 C 1.523503 0.000000 18 H 2.177348 1.122640 0.000000 19 H 2.171228 1.126102 1.800589 0.000000 20 H 3.985946 3.471172 4.306536 3.820483 0.000000 21 H 3.477454 3.986954 4.930807 4.505756 2.507999 22 H 1.122439 2.179079 2.287177 2.902338 4.928901 23 H 1.126156 2.171185 2.899717 2.261874 4.505505 21 22 23 21 H 0.000000 22 H 4.311405 0.000000 23 H 3.828817 1.800890 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 -1.474227 1.134662 -0.241865 2 8 0 -2.159269 -0.008524 0.215143 3 6 0 -1.463676 -1.144566 -0.244585 4 6 0 -0.275064 -0.701403 -1.023559 5 6 0 -0.281879 0.706236 -1.025861 6 1 0 0.151894 -1.344059 -1.797769 7 1 0 0.127227 1.352765 -1.806690 8 8 0 -1.961202 2.212078 0.061221 9 8 0 -1.938178 -2.227255 0.059598 10 6 0 0.842473 -0.665604 1.446825 11 6 0 1.292782 -1.349766 0.321448 12 6 0 1.318837 1.363370 0.271506 13 6 0 0.854234 0.730852 1.421525 14 1 0 1.184414 2.450294 0.145840 15 1 0 1.129232 -2.437075 0.239935 16 6 0 2.410368 0.740508 -0.531880 17 6 0 2.395309 -0.782577 -0.499531 18 1 0 2.342322 -1.184914 -1.546259 19 1 0 3.366478 -1.152301 -0.065664 20 1 0 0.341286 -1.201730 2.267116 21 1 0 0.360110 1.305744 2.219417 22 1 0 2.362121 1.101689 -1.593525 23 1 0 3.389171 1.108937 -0.114227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585237 0.8571058 0.6502192 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 468.5675315561 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009528 -0.000808 0.000158 Ang= -1.10 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) = -0.514547538637E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048919 -0.000303580 0.000084848 2 8 -0.000090047 -0.000088491 0.000032368 3 6 -0.000133801 -0.000157938 0.000582384 4 6 0.000271859 0.000722355 -0.000702452 5 6 0.000295781 -0.000287687 -0.000333155 6 1 -0.000089467 0.000102970 0.000184699 7 1 -0.000287763 0.000122586 0.000148888 8 8 -0.000047339 0.000107301 -0.000038163 9 8 0.000090860 -0.000139018 -0.000221617 10 6 0.000599407 0.000681937 0.001274770 11 6 0.000894751 0.001562775 0.000994829 12 6 -0.000797874 -0.000542781 -0.000638560 13 6 -0.000003074 -0.000708752 0.000240428 14 1 0.000191232 0.000055807 0.000112635 15 1 0.000009552 0.000001708 -0.000361338 16 6 0.000684599 0.000034072 0.000490309 17 6 -0.001634269 -0.001273717 -0.002040649 18 1 -0.000250929 0.000078959 -0.000120636 19 1 -0.000094336 -0.000108201 0.000077817 20 1 0.000118840 0.000011048 0.000042319 21 1 -0.000059942 -0.000028201 0.000087969 22 1 0.000180496 0.000054203 0.000100460 23 1 0.000102545 0.000102643 0.000001845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040649 RMS 0.000542040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002512208 RMS 0.000282759 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 17 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08305 0.00048 0.00370 0.00711 0.00885 Eigenvalues --- 0.00969 0.01207 0.01469 0.01686 0.02110 Eigenvalues --- 0.02212 0.02787 0.02979 0.03023 0.03137 Eigenvalues --- 0.03492 0.03713 0.03879 0.03966 0.04074 Eigenvalues --- 0.04260 0.04424 0.04558 0.04929 0.05529 Eigenvalues --- 0.06486 0.06735 0.06956 0.07051 0.07547 Eigenvalues --- 0.08926 0.09748 0.10342 0.10490 0.11483 Eigenvalues --- 0.13395 0.14989 0.16733 0.17013 0.24369 Eigenvalues --- 0.28732 0.29643 0.31011 0.32068 0.32443 Eigenvalues --- 0.32629 0.33751 0.35125 0.35639 0.36514 Eigenvalues --- 0.36875 0.37108 0.37790 0.40131 0.40846 Eigenvalues --- 0.41129 0.45461 0.48385 0.51702 0.59332 Eigenvalues --- 0.69436 1.18669 1.19525 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D68 1 -0.58361 -0.57402 -0.12267 0.12128 -0.12013 D18 D67 D22 D24 D49 1 0.11683 -0.11352 -0.11350 0.11146 0.11095 RFO step: Lambda0=5.018132427D-07 Lambda=-2.51632702D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05280788 RMS(Int)= 0.00103993 Iteration 2 RMS(Cart)= 0.00152988 RMS(Int)= 0.00036449 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00036449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 -0.00005 0.00000 -0.00039 -0.00031 2.66213 R2 2.81556 -0.00001 0.00000 -0.00376 -0.00379 2.81177 R3 2.30657 -0.00012 0.00000 -0.00002 -0.00002 2.30656 R4 2.66297 0.00009 0.00000 -0.00146 -0.00139 2.66158 R5 2.81308 0.00007 0.00000 0.00306 0.00303 2.81612 R6 2.30662 -0.00014 0.00000 -0.00025 -0.00025 2.30638 R7 2.66009 0.00054 0.00000 0.00365 0.00341 2.66350 R8 2.06552 -0.00006 0.00000 -0.00051 -0.00051 2.06501 R9 4.09140 0.00021 0.00000 -0.01089 -0.01093 4.08047 R10 2.06583 -0.00010 0.00000 -0.00167 -0.00167 2.06416 R11 4.08691 0.00006 0.00000 -0.00067 -0.00072 4.08619 R12 2.63027 0.00126 0.00000 0.00488 0.00499 2.63527 R13 2.63945 0.00097 0.00000 0.00259 0.00287 2.64232 R14 2.07999 0.00008 0.00000 -0.00008 -0.00008 2.07990 R15 2.08353 0.00005 0.00000 -0.00084 -0.00084 2.08269 R16 2.81009 0.00251 0.00000 0.01747 0.01745 2.82754 R17 2.63105 0.00056 0.00000 0.00356 0.00371 2.63476 R18 2.08322 -0.00003 0.00000 -0.00028 -0.00028 2.08294 R19 2.81869 -0.00042 0.00000 -0.00618 -0.00627 2.81242 R20 2.07981 0.00006 0.00000 0.00024 0.00024 2.08005 R21 2.87900 -0.00011 0.00000 -0.00293 -0.00307 2.87594 R22 2.12110 -0.00009 0.00000 -0.00031 -0.00031 2.12080 R23 2.12813 -0.00012 0.00000 0.00013 0.00013 2.12826 R24 2.12148 0.00010 0.00000 -0.00055 -0.00055 2.12093 R25 2.12803 0.00007 0.00000 -0.00030 -0.00030 2.12772 A1 1.90337 -0.00005 0.00000 -0.00106 -0.00116 1.90221 A2 2.02828 0.00002 0.00000 0.00007 0.00011 2.02839 A3 2.35148 0.00003 0.00000 0.00107 0.00110 2.35258 A4 1.88420 0.00013 0.00000 -0.00042 -0.00041 1.88379 A5 1.90165 0.00004 0.00000 0.00358 0.00347 1.90512 A6 2.02850 -0.00001 0.00000 -0.00081 -0.00077 2.02773 A7 2.35303 -0.00003 0.00000 -0.00281 -0.00278 2.35025 A8 1.86992 -0.00018 0.00000 -0.00698 -0.00690 1.86302 A9 2.10309 0.00019 0.00000 0.00035 0.00023 2.10332 A10 1.73552 0.00003 0.00000 0.03175 0.03248 1.76800 A11 2.20023 0.00001 0.00000 0.00340 0.00353 2.20376 A12 1.87967 0.00002 0.00000 -0.00842 -0.00995 1.86972 A13 1.55188 -0.00006 0.00000 -0.01286 -0.01227 1.53961 A14 1.86561 0.00007 0.00000 0.00493 0.00495 1.87055 A15 2.10049 0.00002 0.00000 0.00950 0.00931 2.10981 A16 1.76124 -0.00012 0.00000 -0.04757 -0.04677 1.71447 A17 2.20280 -0.00003 0.00000 -0.00363 -0.00361 2.19919 A18 1.87473 0.00014 0.00000 0.01139 0.00974 1.88447 A19 1.54258 -0.00012 0.00000 0.01068 0.01142 1.55400 A20 2.06470 -0.00036 0.00000 -0.00234 -0.00262 2.06209 A21 2.10651 0.00020 0.00000 0.00086 0.00100 2.10752 A22 2.09939 0.00015 0.00000 0.00096 0.00106 2.10045 A23 1.69189 0.00010 0.00000 -0.00884 -0.00925 1.68264 A24 1.71325 0.00003 0.00000 -0.00191 -0.00128 1.71197 A25 1.65059 -0.00030 0.00000 0.00463 0.00430 1.65489 A26 2.09039 0.00002 0.00000 0.00704 0.00711 2.09750 A27 2.09297 -0.00004 0.00000 0.00534 0.00536 2.09834 A28 2.03232 0.00008 0.00000 -0.00996 -0.01001 2.02231 A29 1.68150 0.00011 0.00000 0.01889 0.01847 1.69997 A30 1.71222 0.00004 0.00000 -0.00555 -0.00489 1.70733 A31 1.66257 -0.00022 0.00000 -0.01330 -0.01364 1.64893 A32 2.09600 -0.00014 0.00000 -0.00303 -0.00297 2.09304 A33 2.09367 0.00018 0.00000 -0.00605 -0.00596 2.08771 A34 2.02591 -0.00001 0.00000 0.00875 0.00869 2.03459 A35 2.06233 0.00011 0.00000 0.00122 0.00099 2.06332 A36 2.10057 -0.00007 0.00000 -0.00080 -0.00072 2.09984 A37 2.10753 -0.00004 0.00000 -0.00013 -0.00001 2.10752 A38 1.98100 0.00080 0.00000 0.00398 0.00342 1.98442 A39 1.92156 -0.00030 0.00000 -0.00119 -0.00099 1.92057 A40 1.87515 -0.00024 0.00000 -0.00085 -0.00070 1.87445 A41 1.91915 -0.00024 0.00000 -0.00036 -0.00046 1.91869 A42 1.90475 -0.00024 0.00000 -0.00393 -0.00348 1.90127 A43 1.85758 0.00019 0.00000 0.00220 0.00211 1.85969 A44 1.98272 -0.00060 0.00000 -0.00293 -0.00335 1.97936 A45 1.92098 0.00027 0.00000 0.00014 0.00028 1.92126 A46 1.87704 0.00023 0.00000 -0.00120 -0.00109 1.87595 A47 1.91660 0.00018 0.00000 0.00535 0.00521 1.92181 A48 1.90486 0.00008 0.00000 -0.00237 -0.00198 1.90288 A49 1.85695 -0.00013 0.00000 0.00108 0.00101 1.85797 D1 -0.00408 -0.00001 0.00000 -0.00762 -0.00724 -0.01132 D2 3.12772 -0.00001 0.00000 -0.00149 -0.00094 3.12679 D3 -0.00008 0.00001 0.00000 0.01344 0.01324 0.01316 D4 2.67522 0.00010 0.00000 0.03239 0.03261 2.70783 D5 -1.95751 -0.00012 0.00000 0.01864 0.01974 -1.93776 D6 -3.12931 0.00001 0.00000 0.00571 0.00528 -3.12403 D7 -0.45401 0.00009 0.00000 0.02467 0.02466 -0.42936 D8 1.19645 -0.00012 0.00000 0.01091 0.01179 1.20824 D9 0.00656 0.00001 0.00000 -0.00075 -0.00114 0.00542 D10 -3.13177 0.00008 0.00000 0.00871 0.00817 -3.12359 D11 -0.00663 -0.00001 0.00000 0.00925 0.00946 0.00283 D12 -2.68946 -0.00004 0.00000 0.01470 0.01464 -2.67482 D13 1.94720 -0.00003 0.00000 0.01064 0.00944 1.95664 D14 3.13083 -0.00009 0.00000 -0.00269 -0.00228 3.12855 D15 0.44800 -0.00013 0.00000 0.00275 0.00290 0.45090 D16 -1.19853 -0.00011 0.00000 -0.00131 -0.00230 -1.20083 D17 0.00397 0.00000 0.00000 -0.01343 -0.01342 -0.00945 D18 -2.63600 -0.00012 0.00000 -0.03859 -0.03874 -2.67474 D19 1.88216 -0.00005 0.00000 -0.06024 -0.06006 1.82210 D20 2.65397 0.00009 0.00000 -0.02054 -0.02036 2.63361 D21 0.01400 -0.00002 0.00000 -0.04571 -0.04568 -0.03167 D22 -1.75102 0.00004 0.00000 -0.06736 -0.06700 -1.81802 D23 -1.84908 0.00004 0.00000 -0.04281 -0.04300 -1.89208 D24 1.79413 -0.00008 0.00000 -0.06798 -0.06831 1.72582 D25 0.02911 -0.00001 0.00000 -0.08963 -0.08964 -0.06053 D26 -0.96835 0.00027 0.00000 0.07680 0.07666 -0.89170 D27 1.15253 0.00032 0.00000 0.08150 0.08151 1.23404 D28 -3.07874 0.00035 0.00000 0.07194 0.07192 -3.00682 D29 0.97781 0.00008 0.00000 0.07957 0.07920 1.05701 D30 3.09869 0.00013 0.00000 0.08427 0.08405 -3.10044 D31 -1.13258 0.00016 0.00000 0.07471 0.07447 -1.05811 D32 -3.07599 0.00008 0.00000 0.07634 0.07626 -2.99973 D33 -0.95511 0.00013 0.00000 0.08104 0.08111 -0.87400 D34 1.09681 0.00016 0.00000 0.07148 0.07152 1.16833 D35 0.91906 0.00002 0.00000 0.07166 0.07174 0.99080 D36 -1.20492 0.00013 0.00000 0.07154 0.07152 -1.13340 D37 3.03063 0.00018 0.00000 0.06631 0.06620 3.09683 D38 -1.03138 -0.00005 0.00000 0.08217 0.08248 -0.94891 D39 3.12783 0.00006 0.00000 0.08205 0.08225 -3.07311 D40 1.08019 0.00011 0.00000 0.07683 0.07694 1.15713 D41 3.02427 0.00000 0.00000 0.07971 0.07982 3.10409 D42 0.90030 0.00011 0.00000 0.07959 0.07959 0.97989 D43 -1.14734 0.00016 0.00000 0.07436 0.07428 -1.07306 D44 -1.14398 0.00009 0.00000 -0.01268 -0.01204 -1.15602 D45 -2.95136 -0.00001 0.00000 -0.00681 -0.00661 -2.95797 D46 0.59021 -0.00021 0.00000 -0.01141 -0.01145 0.57876 D47 1.82836 0.00009 0.00000 -0.01607 -0.01563 1.81273 D48 0.02099 -0.00002 0.00000 -0.01020 -0.01020 0.01078 D49 -2.72063 -0.00022 0.00000 -0.01480 -0.01504 -2.73567 D50 -0.00218 0.00003 0.00000 -0.00380 -0.00379 -0.00597 D51 2.96975 0.00001 0.00000 -0.00188 -0.00207 2.96768 D52 -2.97525 0.00003 0.00000 -0.00042 -0.00021 -2.97546 D53 -0.00331 0.00002 0.00000 0.00150 0.00151 -0.00180 D54 1.19255 0.00000 0.00000 0.03513 0.03428 1.22683 D55 -0.96466 0.00000 0.00000 0.03014 0.02968 -0.93498 D56 -2.98067 -0.00011 0.00000 0.02946 0.02893 -2.95173 D57 -0.56517 0.00008 0.00000 0.04168 0.04150 -0.52368 D58 -2.72238 0.00008 0.00000 0.03668 0.03689 -2.68548 D59 1.54480 -0.00004 0.00000 0.03600 0.03615 1.58095 D60 2.96352 -0.00011 0.00000 0.03358 0.03322 2.99674 D61 0.80632 -0.00011 0.00000 0.02859 0.02862 0.83494 D62 -1.20970 -0.00022 0.00000 0.02791 0.02788 -1.18182 D63 1.15827 -0.00014 0.00000 -0.01844 -0.01910 1.13916 D64 -1.81296 -0.00012 0.00000 -0.02029 -0.02076 -1.83372 D65 2.95942 -0.00006 0.00000 -0.01402 -0.01418 2.94525 D66 -0.01181 -0.00005 0.00000 -0.01587 -0.01583 -0.02764 D67 -0.58387 0.00002 0.00000 -0.01296 -0.01290 -0.59677 D68 2.72809 0.00003 0.00000 -0.01481 -0.01456 2.71353 D69 -1.19530 -0.00003 0.00000 0.03077 0.03161 -1.16369 D70 0.96444 0.00001 0.00000 0.03230 0.03274 0.99718 D71 2.98044 -0.00006 0.00000 0.03382 0.03433 3.01478 D72 0.55760 0.00000 0.00000 0.04368 0.04386 0.60146 D73 2.71734 0.00004 0.00000 0.04521 0.04499 2.76233 D74 -1.54984 -0.00003 0.00000 0.04672 0.04659 -1.50325 D75 -2.97014 0.00004 0.00000 0.04224 0.04264 -2.92750 D76 -0.81039 0.00008 0.00000 0.04377 0.04377 -0.76663 D77 1.20561 0.00002 0.00000 0.04528 0.04537 1.25098 D78 0.00419 0.00001 0.00000 -0.05499 -0.05497 -0.05078 D79 2.16377 0.00006 0.00000 -0.05283 -0.05305 2.11072 D80 -2.09009 0.00005 0.00000 -0.04988 -0.05003 -2.14011 D81 -2.15687 0.00000 0.00000 -0.05606 -0.05580 -2.21267 D82 0.00272 0.00005 0.00000 -0.05390 -0.05389 -0.05117 D83 2.03204 0.00004 0.00000 -0.05094 -0.05086 1.98118 D84 2.09486 0.00005 0.00000 -0.05624 -0.05608 2.03878 D85 -2.02874 0.00010 0.00000 -0.05408 -0.05416 -2.08290 D86 0.00059 0.00009 0.00000 -0.05112 -0.05114 -0.05055 Item Value Threshold Converged? Maximum Force 0.002512 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.206152 0.001800 NO RMS Displacement 0.052799 0.001200 NO Predicted change in Energy=-1.457745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.762968 -1.102628 0.025503 2 8 0 2.408992 0.046854 0.521371 3 6 0 1.773792 1.174760 -0.033667 4 6 0 0.664456 0.724067 -0.920808 5 6 0 0.655164 -0.684640 -0.875598 6 1 0 0.334718 1.346172 -1.756497 7 1 0 0.290231 -1.349903 -1.661333 8 8 0 2.207457 -2.175451 0.401391 9 8 0 2.231121 2.260898 0.283714 10 6 0 -0.702621 0.838496 1.402425 11 6 0 -1.062443 1.407049 0.180963 12 6 0 -1.003804 -1.301391 0.366604 13 6 0 -0.668952 -0.556190 1.496429 14 1 0 -0.810935 -2.386444 0.346602 15 1 0 -0.934691 2.488990 0.014432 16 6 0 -2.044233 -0.792780 -0.568151 17 6 0 -2.055381 0.722899 -0.704943 18 1 0 -1.882885 1.015115 -1.774765 19 1 0 -3.076668 1.108809 -0.429635 20 1 0 -0.298092 1.460555 2.215322 21 1 0 -0.235942 -1.042902 2.383665 22 1 0 -1.919357 -1.267131 -1.577558 23 1 0 -3.044053 -1.131678 -0.175855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408738 0.000000 3 C 2.278182 1.408446 0.000000 4 C 2.332177 2.362606 1.490224 0.000000 5 C 1.487927 2.358499 2.327561 1.409463 0.000000 6 H 3.348439 3.343579 2.251323 1.092756 2.236708 7 H 2.252891 3.347279 3.350249 2.233780 1.092305 8 O 1.220578 2.234647 3.406061 3.540659 2.502565 9 O 3.405752 2.233855 1.220482 2.503430 3.536076 10 C 3.426807 3.329427 2.882369 2.698037 3.058253 11 C 3.782275 3.743912 2.853814 2.159293 2.905454 12 C 2.794797 3.672724 3.742536 2.922842 2.162320 13 C 2.894211 3.284531 3.362199 3.043036 2.719613 14 H 2.894178 4.039729 4.416739 3.668567 2.557217 15 H 4.491905 4.171479 3.010879 2.558690 3.659469 16 C 3.865645 4.660821 4.328301 3.124450 2.719001 17 C 4.294869 4.678837 3.913739 2.728390 3.058978 18 H 4.584544 4.962860 4.053170 2.702387 3.184236 19 H 5.340383 5.667859 4.867042 3.792794 4.164362 20 H 3.951353 3.492324 3.071211 3.362176 3.881282 21 H 3.091947 3.413412 3.847148 3.853886 3.397825 22 H 4.019501 4.986649 4.688899 3.327504 2.731338 23 H 4.811324 5.622345 5.343360 4.213286 3.791265 6 7 8 9 10 6 H 0.000000 7 H 2.698120 0.000000 8 O 4.534915 2.934641 0.000000 9 O 2.931813 4.537416 4.437972 0.000000 10 C 3.363420 3.893771 4.307493 3.446967 0.000000 11 C 2.389460 3.581140 4.855424 3.403995 1.394523 12 C 3.648121 2.406118 3.328272 4.812641 2.396404 13 C 3.899725 3.394329 3.477764 4.221029 1.398256 14 H 4.434858 2.513719 3.026254 5.554804 3.395104 15 H 2.460410 4.364140 5.637361 3.185420 2.168989 16 C 3.412724 2.637262 4.574785 5.322524 2.888624 17 C 2.684550 3.273085 5.272210 4.660148 2.506855 18 H 2.242252 3.213815 5.625501 4.765957 3.393928 19 H 3.668032 4.347223 6.276858 5.478029 3.010916 20 H 4.023541 4.824236 4.773747 3.281551 1.100637 21 H 4.813965 4.090612 3.343991 4.627233 2.172620 22 H 3.455753 2.212724 4.666035 5.756543 3.846350 23 H 4.478198 3.656735 5.385261 6.288738 3.443088 11 12 13 14 15 11 C 0.000000 12 C 2.715428 0.000000 13 C 2.395745 1.394258 0.000000 14 H 3.805428 1.102242 2.166123 0.000000 15 H 1.102111 3.807333 3.397065 4.888303 0.000000 16 C 2.522762 1.488268 2.491959 2.213043 3.512904 17 C 1.496267 2.520273 2.899015 3.510329 2.211904 18 H 2.156759 3.274819 3.826661 4.149683 2.504516 19 H 2.125765 3.277167 3.504146 4.237084 2.586534 20 H 2.173870 3.397666 2.172926 4.307496 2.511345 21 H 3.396654 2.173698 1.100715 2.507059 4.309962 22 H 3.313297 2.149227 3.393868 2.486735 4.196718 23 H 3.240251 2.117942 2.961219 2.614233 4.194621 16 17 18 19 20 16 C 0.000000 17 C 1.521880 0.000000 18 H 2.179549 1.122347 0.000000 19 H 2.168213 1.125943 1.800909 0.000000 20 H 3.984250 3.487140 4.316338 3.852273 0.000000 21 H 3.470690 3.995986 4.923453 4.540290 2.509881 22 H 1.122277 2.177196 2.291041 2.881351 4.945170 23 H 1.126227 2.167224 2.917797 2.255049 4.469642 21 22 23 21 H 0.000000 22 H 4.309924 0.000000 23 H 3.800593 1.802237 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 -1.450384 1.150107 -0.248729 2 8 0 -2.150789 0.020361 0.217798 3 6 0 -1.476138 -1.127915 -0.240490 4 6 0 -0.283810 -0.711461 -1.031494 5 6 0 -0.266109 0.697886 -1.027778 6 1 0 0.117888 -1.360901 -1.813148 7 1 0 0.177531 1.336499 -1.794907 8 8 0 -1.918734 2.236662 0.051034 9 8 0 -1.971242 -2.200979 0.064438 10 6 0 0.856215 -0.763063 1.413314 11 6 0 1.324848 -1.370984 0.249051 12 6 0 1.273382 1.342182 0.347167 13 6 0 0.826407 0.634030 1.461926 14 1 0 1.093083 2.427280 0.276504 15 1 0 1.203655 -2.456712 0.103600 16 6 0 2.392952 0.798767 -0.469047 17 6 0 2.403298 -0.720432 -0.558751 18 1 0 2.330170 -1.044226 -1.630887 19 1 0 3.390423 -1.104008 -0.176390 20 1 0 0.370980 -1.357417 2.202423 21 1 0 0.315803 1.150359 2.289128 22 1 0 2.368440 1.242724 -1.499487 23 1 0 3.354188 1.143361 0.005998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568221 0.8605219 0.6527661 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 468.7900066395 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.013774 0.000707 0.000822 Ang= -1.58 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) = -0.513551865399E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013755 -0.000033177 -0.000095173 2 8 -0.000022056 0.000198728 0.000079477 3 6 0.000191371 0.000840882 -0.000745265 4 6 -0.000109608 -0.001354839 0.000933188 5 6 -0.000307270 0.000524320 0.000321752 6 1 0.000119523 -0.000014471 -0.000198190 7 1 0.000397532 -0.000322374 -0.000280511 8 8 0.000162821 -0.000289922 -0.000020308 9 8 0.000007586 0.000303043 0.000201641 10 6 -0.000775217 -0.001123913 -0.001976503 11 6 -0.001578191 -0.002174492 -0.001575070 12 6 0.001149999 0.000863522 0.001637360 13 6 0.000043028 0.000940016 -0.000527890 14 1 -0.000246741 -0.000124565 -0.000026278 15 1 0.000094536 0.000019237 0.000426616 16 6 -0.001369937 -0.000224742 -0.001284805 17 6 0.002495573 0.002107241 0.003399958 18 1 0.000264598 -0.000000465 0.000264545 19 1 0.000181719 0.000136062 0.000029519 20 1 -0.000238084 -0.000003024 -0.000071609 21 1 0.000016648 0.000068990 -0.000148623 22 1 -0.000317416 -0.000039852 -0.000220883 23 1 -0.000146659 -0.000296205 -0.000122946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399958 RMS 0.000878076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003930234 RMS 0.000461995 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 10 17 25 29 30 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 --- -0.08330 0.00112 0.00403 0.00665 0.00724 Eigenvalues --- 0.01003 0.01199 0.01443 0.01687 0.02119 Eigenvalues --- 0.02211 0.02785 0.02934 0.03025 0.03139 Eigenvalues --- 0.03488 0.03710 0.03862 0.03957 0.04039 Eigenvalues --- 0.04237 0.04453 0.04536 0.04933 0.05480 Eigenvalues --- 0.06471 0.06730 0.06953 0.07062 0.07588 Eigenvalues --- 0.08948 0.09758 0.10337 0.10511 0.11473 Eigenvalues --- 0.13397 0.15002 0.16847 0.17025 0.24475 Eigenvalues --- 0.29079 0.29654 0.31063 0.32099 0.32445 Eigenvalues --- 0.32659 0.33794 0.35181 0.35791 0.36528 Eigenvalues --- 0.36878 0.37126 0.37917 0.40132 0.40999 Eigenvalues --- 0.41149 0.45506 0.48428 0.51767 0.59518 Eigenvalues --- 0.69611 1.18669 1.19527 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R7 D68 1 -0.59016 -0.56877 -0.12470 0.12262 -0.11780 D22 D18 D67 D49 D72 1 -0.11691 0.11413 -0.11184 0.11131 0.11027 RFO step: Lambda0=2.152729384D-12 Lambda=-2.74707267D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03168307 RMS(Int)= 0.00037742 Iteration 2 RMS(Cart)= 0.00056035 RMS(Int)= 0.00012746 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66213 0.00039 0.00000 0.00050 0.00054 2.66267 R2 2.81177 0.00016 0.00000 0.00229 0.00229 2.81406 R3 2.30656 0.00031 0.00000 -0.00002 -0.00002 2.30654 R4 2.66158 0.00009 0.00000 0.00097 0.00099 2.66257 R5 2.81612 0.00002 0.00000 -0.00161 -0.00163 2.81448 R6 2.30638 0.00032 0.00000 0.00013 0.00013 2.30650 R7 2.66350 -0.00050 0.00000 -0.00167 -0.00176 2.66174 R8 2.06501 0.00011 0.00000 0.00042 0.00042 2.06543 R9 4.08047 -0.00009 0.00000 0.00553 0.00551 4.08598 R10 2.06416 0.00027 0.00000 0.00113 0.00113 2.06529 R11 4.08619 0.00022 0.00000 0.00068 0.00067 4.08686 R12 2.63527 -0.00191 0.00000 -0.00284 -0.00279 2.63248 R13 2.64232 -0.00137 0.00000 -0.00211 -0.00201 2.64031 R14 2.07990 -0.00014 0.00000 0.00000 0.00000 2.07990 R15 2.08269 -0.00003 0.00000 0.00051 0.00051 2.08320 R16 2.82754 -0.00393 0.00000 -0.01100 -0.01102 2.81652 R17 2.63476 -0.00098 0.00000 -0.00238 -0.00232 2.63244 R18 2.08294 0.00008 0.00000 0.00020 0.00020 2.08314 R19 2.81242 0.00118 0.00000 0.00449 0.00446 2.81688 R20 2.08005 -0.00014 0.00000 -0.00017 -0.00017 2.07988 R21 2.87594 0.00036 0.00000 0.00231 0.00226 2.87820 R22 2.12080 0.00018 0.00000 0.00013 0.00013 2.12092 R23 2.12826 0.00018 0.00000 -0.00018 -0.00018 2.12808 R24 2.12093 -0.00021 0.00000 0.00024 0.00024 2.12117 R25 2.12772 -0.00011 0.00000 0.00027 0.00027 2.12799 A1 1.90221 -0.00012 0.00000 0.00040 0.00037 1.90258 A2 2.02839 0.00010 0.00000 0.00005 0.00006 2.02845 A3 2.35258 0.00002 0.00000 -0.00047 -0.00047 2.35211 A4 1.88379 0.00006 0.00000 0.00071 0.00071 1.88450 A5 1.90512 -0.00029 0.00000 -0.00247 -0.00253 1.90259 A6 2.02773 0.00016 0.00000 0.00069 0.00071 2.02843 A7 2.35025 0.00013 0.00000 0.00185 0.00187 2.35212 A8 1.86302 0.00042 0.00000 0.00432 0.00437 1.86739 A9 2.10332 -0.00042 0.00000 -0.00087 -0.00092 2.10240 A10 1.76800 -0.00006 0.00000 -0.01937 -0.01912 1.74888 A11 2.20376 -0.00002 0.00000 -0.00183 -0.00180 2.20196 A12 1.86972 -0.00007 0.00000 0.00775 0.00724 1.87696 A13 1.53961 0.00009 0.00000 0.00606 0.00625 1.54586 A14 1.87055 -0.00007 0.00000 -0.00289 -0.00289 1.86766 A15 2.10981 -0.00009 0.00000 -0.00570 -0.00576 2.10405 A16 1.71447 0.00021 0.00000 0.02780 0.02808 1.74255 A17 2.19919 0.00009 0.00000 0.00233 0.00234 2.20153 A18 1.88447 -0.00023 0.00000 -0.00580 -0.00636 1.87811 A19 1.55400 0.00017 0.00000 -0.00672 -0.00647 1.54753 A20 2.06209 0.00060 0.00000 0.00152 0.00141 2.06350 A21 2.10752 -0.00036 0.00000 -0.00055 -0.00050 2.10702 A22 2.10045 -0.00022 0.00000 -0.00042 -0.00038 2.10007 A23 1.68264 -0.00023 0.00000 0.00562 0.00549 1.68813 A24 1.71197 -0.00011 0.00000 -0.00088 -0.00067 1.71130 A25 1.65489 0.00061 0.00000 -0.00039 -0.00051 1.65438 A26 2.09750 0.00005 0.00000 -0.00372 -0.00369 2.09381 A27 2.09834 -0.00004 0.00000 -0.00441 -0.00442 2.09391 A28 2.02231 -0.00012 0.00000 0.00641 0.00641 2.02872 A29 1.69997 -0.00024 0.00000 -0.00914 -0.00927 1.69070 A30 1.70733 -0.00009 0.00000 0.00267 0.00288 1.71021 A31 1.64893 0.00043 0.00000 0.00676 0.00662 1.65556 A32 2.09304 0.00018 0.00000 0.00092 0.00095 2.09399 A33 2.08771 -0.00026 0.00000 0.00379 0.00379 2.09150 A34 2.03459 0.00004 0.00000 -0.00469 -0.00470 2.02989 A35 2.06332 -0.00012 0.00000 -0.00017 -0.00027 2.06306 A36 2.09984 0.00006 0.00000 0.00018 0.00022 2.10007 A37 2.10752 0.00005 0.00000 -0.00012 -0.00007 2.10745 A38 1.98442 -0.00149 0.00000 -0.00245 -0.00270 1.98172 A39 1.92057 0.00065 0.00000 0.00110 0.00119 1.92176 A40 1.87445 0.00038 0.00000 0.00031 0.00037 1.87482 A41 1.91869 0.00043 0.00000 0.00051 0.00048 1.91917 A42 1.90127 0.00047 0.00000 0.00217 0.00235 1.90362 A43 1.85969 -0.00038 0.00000 -0.00160 -0.00163 1.85805 A44 1.97936 0.00115 0.00000 0.00300 0.00276 1.98213 A45 1.92126 -0.00052 0.00000 -0.00035 -0.00027 1.92098 A46 1.87595 -0.00044 0.00000 -0.00016 -0.00010 1.87586 A47 1.92181 -0.00030 0.00000 -0.00293 -0.00296 1.91886 A48 1.90288 -0.00017 0.00000 0.00072 0.00088 1.90376 A49 1.85797 0.00024 0.00000 -0.00039 -0.00042 1.85754 D1 -0.01132 -0.00003 0.00000 0.00073 0.00086 -0.01046 D2 3.12679 -0.00004 0.00000 -0.00421 -0.00402 3.12277 D3 0.01316 0.00002 0.00000 -0.00535 -0.00542 0.00774 D4 2.70783 -0.00011 0.00000 -0.01708 -0.01700 2.69083 D5 -1.93776 0.00021 0.00000 -0.00912 -0.00875 -1.94651 D6 -3.12403 0.00004 0.00000 0.00088 0.00074 -3.12329 D7 -0.42936 -0.00009 0.00000 -0.01084 -0.01084 -0.44020 D8 1.20824 0.00022 0.00000 -0.00288 -0.00259 1.20565 D9 0.00542 0.00002 0.00000 0.00394 0.00380 0.00922 D10 -3.12359 -0.00003 0.00000 -0.00020 -0.00038 -3.12397 D11 0.00283 -0.00001 0.00000 -0.00727 -0.00720 -0.00437 D12 -2.67482 0.00000 0.00000 -0.00995 -0.00996 -2.68478 D13 1.95664 0.00003 0.00000 -0.00515 -0.00556 1.95108 D14 3.12855 0.00006 0.00000 -0.00208 -0.00194 3.12661 D15 0.45090 0.00007 0.00000 -0.00475 -0.00470 0.44620 D16 -1.20083 0.00010 0.00000 0.00004 -0.00030 -1.20113 D17 -0.00945 -0.00001 0.00000 0.00745 0.00746 -0.00199 D18 -2.67474 0.00019 0.00000 0.02271 0.02266 -2.65207 D19 1.82210 0.00010 0.00000 0.03522 0.03529 1.85739 D20 2.63361 -0.00015 0.00000 0.01081 0.01088 2.64449 D21 -0.03167 0.00005 0.00000 0.02607 0.02608 -0.00559 D22 -1.81802 -0.00004 0.00000 0.03858 0.03871 -1.77931 D23 -1.89208 -0.00009 0.00000 0.02422 0.02416 -1.86792 D24 1.72582 0.00011 0.00000 0.03947 0.03936 1.76518 D25 -0.06053 0.00002 0.00000 0.05199 0.05199 -0.00854 D26 -0.89170 -0.00055 0.00000 -0.04524 -0.04526 -0.93696 D27 1.23404 -0.00058 0.00000 -0.04794 -0.04792 1.18611 D28 -3.00682 -0.00059 0.00000 -0.04161 -0.04158 -3.04839 D29 1.05701 -0.00014 0.00000 -0.04583 -0.04596 1.01105 D30 -3.10044 -0.00016 0.00000 -0.04853 -0.04861 3.13413 D31 -1.05811 -0.00017 0.00000 -0.04220 -0.04227 -1.10038 D32 -2.99973 -0.00014 0.00000 -0.04403 -0.04406 -3.04380 D33 -0.87400 -0.00016 0.00000 -0.04674 -0.04672 -0.92072 D34 1.16833 -0.00017 0.00000 -0.04040 -0.04037 1.12796 D35 0.99080 0.00001 0.00000 -0.04100 -0.04096 0.94984 D36 -1.13340 -0.00010 0.00000 -0.04037 -0.04038 -1.17378 D37 3.09683 -0.00021 0.00000 -0.03733 -0.03737 3.05947 D38 -0.94891 0.00007 0.00000 -0.04745 -0.04733 -0.99624 D39 -3.07311 -0.00004 0.00000 -0.04683 -0.04676 -3.11986 D40 1.15713 -0.00015 0.00000 -0.04378 -0.04375 1.11339 D41 3.10409 -0.00004 0.00000 -0.04595 -0.04590 3.05819 D42 0.97989 -0.00015 0.00000 -0.04533 -0.04533 0.93456 D43 -1.07306 -0.00026 0.00000 -0.04228 -0.04231 -1.11537 D44 -1.15602 -0.00024 0.00000 0.00585 0.00606 -1.14996 D45 -2.95797 0.00002 0.00000 0.00433 0.00438 -2.95359 D46 0.57876 0.00033 0.00000 0.00789 0.00785 0.58662 D47 1.81273 -0.00018 0.00000 0.00941 0.00956 1.82230 D48 0.01078 0.00008 0.00000 0.00789 0.00789 0.01867 D49 -2.73567 0.00039 0.00000 0.01145 0.01136 -2.72431 D50 -0.00597 -0.00001 0.00000 0.00454 0.00455 -0.00142 D51 2.96768 0.00001 0.00000 0.00385 0.00380 2.97148 D52 -2.97546 -0.00006 0.00000 0.00102 0.00108 -2.97438 D53 -0.00180 -0.00004 0.00000 0.00032 0.00033 -0.00148 D54 1.22683 -0.00006 0.00000 -0.02500 -0.02531 1.20152 D55 -0.93498 -0.00010 0.00000 -0.02308 -0.02324 -0.95822 D56 -2.95173 0.00013 0.00000 -0.02235 -0.02254 -2.97428 D57 -0.52368 -0.00015 0.00000 -0.03052 -0.03058 -0.55426 D58 -2.68548 -0.00020 0.00000 -0.02859 -0.02851 -2.71399 D59 1.58095 0.00004 0.00000 -0.02786 -0.02782 1.55313 D60 2.99674 0.00011 0.00000 -0.02502 -0.02515 2.97160 D61 0.83494 0.00007 0.00000 -0.02310 -0.02308 0.81186 D62 -1.18182 0.00031 0.00000 -0.02236 -0.02238 -1.20420 D63 1.13916 0.00023 0.00000 0.00981 0.00959 1.14876 D64 -1.83372 0.00021 0.00000 0.01048 0.01032 -1.82340 D65 2.94525 0.00003 0.00000 0.00752 0.00750 2.95274 D66 -0.02764 0.00001 0.00000 0.00819 0.00822 -0.01942 D67 -0.59677 -0.00007 0.00000 0.00649 0.00654 -0.59023 D68 2.71353 -0.00009 0.00000 0.00716 0.00727 2.72080 D69 -1.16369 -0.00003 0.00000 -0.02430 -0.02400 -1.18769 D70 0.99718 -0.00006 0.00000 -0.02456 -0.02442 0.97276 D71 3.01478 0.00004 0.00000 -0.02571 -0.02553 2.98925 D72 0.60146 -0.00011 0.00000 -0.03021 -0.03013 0.57133 D73 2.76233 -0.00013 0.00000 -0.03048 -0.03055 2.73178 D74 -1.50325 -0.00003 0.00000 -0.03163 -0.03166 -1.53491 D75 -2.92750 -0.00017 0.00000 -0.03003 -0.02987 -2.95737 D76 -0.76663 -0.00019 0.00000 -0.03030 -0.03030 -0.79692 D77 1.25098 -0.00009 0.00000 -0.03144 -0.03140 1.21957 D78 -0.05078 0.00011 0.00000 0.03964 0.03965 -0.01113 D79 2.11072 0.00003 0.00000 0.03912 0.03904 2.14976 D80 -2.14011 0.00005 0.00000 0.03741 0.03736 -2.10275 D81 -2.21267 0.00001 0.00000 0.03958 0.03968 -2.17299 D82 -0.05117 -0.00006 0.00000 0.03907 0.03907 -0.01210 D83 1.98118 -0.00005 0.00000 0.03736 0.03740 2.01858 D84 2.03878 -0.00004 0.00000 0.03997 0.04002 2.07880 D85 -2.08290 -0.00012 0.00000 0.03945 0.03941 -2.04349 D86 -0.05055 -0.00010 0.00000 0.03774 0.03774 -0.01281 Item Value Threshold Converged? Maximum Force 0.003930 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.123961 0.001800 NO RMS Displacement 0.031695 0.001200 NO Predicted change in Energy=-1.475915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.781227 -1.086201 0.056602 2 8 0 2.414400 0.084910 0.518052 3 6 0 1.765034 1.189793 -0.067400 4 6 0 0.657484 0.698572 -0.933558 5 6 0 0.666553 -0.707762 -0.855439 6 1 0 0.310624 1.295214 -1.781091 7 1 0 0.323370 -1.398519 -1.629723 8 8 0 2.241969 -2.142566 0.458591 9 8 0 2.209598 2.290058 0.218117 10 6 0 -0.695844 0.820242 1.406235 11 6 0 -1.049569 1.402755 0.191272 12 6 0 -1.021853 -1.306580 0.356110 13 6 0 -0.680676 -0.574297 1.490961 14 1 0 -0.850123 -2.395177 0.330832 15 1 0 -0.901835 2.484006 0.035323 16 6 0 -2.047859 -0.777636 -0.587027 17 6 0 -2.057536 0.742209 -0.685705 18 1 0 -1.905724 1.057591 -1.752211 19 1 0 -3.072327 1.124310 -0.381952 20 1 0 -0.284466 1.431186 2.224107 21 1 0 -0.255972 -1.072700 2.375609 22 1 0 -1.903852 -1.226792 -1.605446 23 1 0 -3.053782 -1.129091 -0.222649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409022 0.000000 3 C 2.279426 1.408970 0.000000 4 C 2.329942 2.360192 1.489360 0.000000 5 C 1.489138 2.360036 2.329888 1.408532 0.000000 6 H 3.348272 3.343168 2.250147 1.092981 2.235047 7 H 2.250907 3.344533 3.349418 2.234741 1.092902 8 O 1.220568 2.234930 3.407161 3.538465 2.503451 9 O 3.407156 2.234857 1.220550 2.503645 3.538423 10 C 3.404690 3.317107 2.892074 2.705722 3.050589 11 C 3.771796 3.720562 2.834477 2.162208 2.914612 12 C 2.827638 3.710836 3.765366 2.916171 2.162672 13 C 2.894892 3.310680 3.394407 3.047812 2.708954 14 H 2.951715 4.104021 4.455293 3.666448 2.560256 15 H 4.466055 4.121420 2.966097 2.560855 3.666154 16 C 3.895045 4.677279 4.321915 3.101315 2.728546 17 C 4.316272 4.677530 3.898035 2.726659 3.090613 18 H 4.632630 4.976311 4.041105 2.714613 3.246119 19 H 5.351231 5.656371 4.848020 3.794340 4.190454 20 H 3.911828 3.465105 3.083784 3.375624 3.868221 21 H 3.086772 3.452748 3.895078 3.862951 3.379926 22 H 4.044994 4.987695 4.654696 3.273973 2.727432 23 H 4.843257 5.650084 5.349983 4.197528 3.797215 6 7 8 9 10 6 H 0.000000 7 H 2.698013 0.000000 8 O 4.534821 2.931840 0.000000 9 O 2.931323 4.536295 4.439260 0.000000 10 C 3.376037 3.895990 4.278668 3.466062 0.000000 11 C 2.398313 3.612218 4.845098 3.377899 1.393046 12 C 3.621113 2.400336 3.370743 4.837058 2.394246 13 C 3.896675 3.380254 3.473774 4.263608 1.397193 14 H 4.407555 2.492827 3.105023 5.596965 3.393996 15 H 2.486492 4.398580 5.609619 3.122827 2.165627 16 C 3.359307 2.663727 4.621577 5.308950 2.890372 17 C 2.667184 3.338053 5.302554 4.628301 2.497300 18 H 2.229237 3.319088 5.686124 4.726208 3.390564 19 H 3.664854 4.410483 6.294500 5.442223 2.989605 20 H 4.051448 4.819615 4.719281 3.313912 1.100636 21 H 4.817282 4.060108 3.325550 4.694886 2.171728 22 H 3.360843 2.233965 4.720881 5.710874 3.836645 23 H 4.430037 3.668462 5.434722 6.291902 3.465982 11 12 13 14 15 11 C 0.000000 12 C 2.714486 0.000000 13 C 2.394579 1.393027 0.000000 14 H 3.805724 1.102349 2.165690 0.000000 15 H 1.102383 3.806028 3.394261 4.888396 0.000000 16 C 2.521197 1.490630 2.495710 2.212120 3.512691 17 C 1.490438 2.521022 2.892543 3.512034 2.211195 18 H 2.151572 3.288700 3.831705 4.168329 2.497544 19 H 2.120770 3.264721 3.480383 4.222918 2.594981 20 H 2.172236 3.395366 2.171738 4.306449 2.506062 21 H 3.395438 2.172475 1.100627 2.506605 4.306301 22 H 3.297349 2.152206 3.392586 2.494923 4.179256 23 H 3.255525 2.120189 2.979243 2.601044 4.213300 16 17 18 19 20 16 C 0.000000 17 C 1.523076 0.000000 18 H 2.178513 1.122474 0.000000 19 H 2.170021 1.126085 1.800839 0.000000 20 H 3.986342 3.476416 4.310354 3.828562 0.000000 21 H 3.474929 3.988880 4.929373 4.512521 2.508627 22 H 1.122344 2.178647 2.289094 2.896541 4.934848 23 H 1.126132 2.169951 2.905026 2.259101 4.495636 21 22 23 21 H 0.000000 22 H 4.311386 0.000000 23 H 3.818621 1.801115 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 -1.466591 1.140553 -0.243370 2 8 0 -2.154628 0.001316 0.219324 3 6 0 -1.467704 -1.138872 -0.242523 4 6 0 -0.278379 -0.704251 -1.026618 5 6 0 -0.276898 0.704280 -1.025564 6 1 0 0.138133 -1.349057 -1.804660 7 1 0 0.145413 1.348942 -1.800482 8 8 0 -1.949295 2.220816 0.056322 9 8 0 -1.950728 -2.218443 0.059068 10 6 0 0.850143 -0.707703 1.432519 11 6 0 1.307794 -1.358594 0.289071 12 6 0 1.299116 1.355834 0.304402 13 6 0 0.844789 0.689458 1.440208 14 1 0 1.144241 2.442675 0.204582 15 1 0 1.161535 -2.445621 0.178479 16 6 0 2.401518 0.768251 -0.508884 17 6 0 2.401118 -0.754748 -0.524205 18 1 0 2.345043 -1.126961 -1.581684 19 1 0 3.378403 -1.127280 -0.106831 20 1 0 0.356897 -1.269771 2.240100 21 1 0 0.346089 1.238798 2.253168 22 1 0 2.358405 1.161982 -1.559014 23 1 0 3.373610 1.131540 -0.071585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575969 0.8579347 0.6508916 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 468.6048494584 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007680 -0.000635 -0.001023 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) = -0.515021105621E-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 -0.000012753 0.000090091 -0.000027058 2 8 0.000028306 0.000000669 0.000007234 3 6 -0.000007946 -0.000112969 -0.000027748 4 6 0.000016901 0.000009308 -0.000017165 5 6 -0.000041688 0.000064256 0.000102927 6 1 -0.000024870 -0.000030792 0.000001870 7 1 0.000032348 -0.000006686 0.000003667 8 8 -0.000020161 0.000009979 0.000026634 9 8 -0.000007924 -0.000003210 0.000005942 10 6 -0.000017471 0.000044365 0.000024887 11 6 0.000114602 0.000018027 0.000007689 12 6 -0.000117257 -0.000017915 -0.000090616 13 6 0.000102557 0.000007131 0.000041144 14 1 -0.000034149 0.000002339 -0.000025662 15 1 -0.000000476 -0.000000526 0.000013578 16 6 0.000074816 0.000027839 0.000035101 17 6 -0.000082025 -0.000087476 -0.000037987 18 1 -0.000023216 -0.000000960 -0.000001456 19 1 -0.000005450 -0.000014832 0.000016965 20 1 0.000010961 0.000005235 -0.000002406 21 1 0.000011417 -0.000005658 -0.000010334 22 1 0.000017734 0.000019890 -0.000010407 23 1 -0.000014256 -0.000018104 -0.000036798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117257 RMS 0.000042595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108425 RMS 0.000021475 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 10 11 17 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08309 0.00110 0.00297 0.00624 0.00834 Eigenvalues --- 0.01016 0.01198 0.01444 0.01678 0.02109 Eigenvalues --- 0.02213 0.02778 0.02930 0.03021 0.03141 Eigenvalues --- 0.03482 0.03716 0.03842 0.03971 0.04038 Eigenvalues --- 0.04236 0.04439 0.04536 0.04945 0.05508 Eigenvalues --- 0.06502 0.06721 0.06931 0.07021 0.07600 Eigenvalues --- 0.08924 0.09746 0.10309 0.10486 0.11480 Eigenvalues --- 0.13394 0.14991 0.16817 0.17021 0.24425 Eigenvalues --- 0.29195 0.29657 0.31039 0.32088 0.32445 Eigenvalues --- 0.32659 0.33812 0.35169 0.35768 0.36504 Eigenvalues --- 0.36875 0.37098 0.37840 0.40132 0.40984 Eigenvalues --- 0.41126 0.45492 0.48526 0.51736 0.59281 Eigenvalues --- 0.69678 1.18669 1.19522 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D20 D68 1 -0.59206 -0.56782 0.12667 -0.11996 -0.11855 D67 D22 D72 D49 R12 1 -0.11519 -0.11329 0.11291 0.11188 0.11052 RFO step: Lambda0=1.511689086D-09 Lambda=-7.30768371D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00804387 RMS(Int)= 0.00002637 Iteration 2 RMS(Cart)= 0.00003611 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66267 -0.00004 0.00000 -0.00043 -0.00043 2.66223 R2 2.81406 -0.00002 0.00000 0.00015 0.00015 2.81421 R3 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30653 R4 2.66257 -0.00004 0.00000 -0.00024 -0.00023 2.66233 R5 2.81448 -0.00003 0.00000 -0.00028 -0.00028 2.81421 R6 2.30650 0.00000 0.00000 0.00005 0.00005 2.30656 R7 2.66174 -0.00009 0.00000 0.00001 0.00000 2.66174 R8 2.06543 -0.00001 0.00000 -0.00021 -0.00021 2.06523 R9 4.08598 -0.00002 0.00000 0.00039 0.00038 4.08637 R10 2.06529 -0.00001 0.00000 0.00005 0.00005 2.06534 R11 4.08686 -0.00005 0.00000 -0.00148 -0.00148 4.08538 R12 2.63248 0.00000 0.00000 0.00026 0.00026 2.63273 R13 2.64031 0.00002 0.00000 0.00027 0.00028 2.64059 R14 2.07990 0.00001 0.00000 -0.00002 -0.00002 2.07988 R15 2.08320 0.00000 0.00000 -0.00003 -0.00003 2.08318 R16 2.81652 0.00011 0.00000 0.00078 0.00078 2.81730 R17 2.63244 0.00007 0.00000 0.00022 0.00022 2.63266 R18 2.08314 -0.00001 0.00000 -0.00001 -0.00001 2.08313 R19 2.81688 -0.00005 0.00000 -0.00061 -0.00061 2.81627 R20 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 R21 2.87820 -0.00005 0.00000 -0.00039 -0.00038 2.87781 R22 2.12092 0.00000 0.00000 0.00019 0.00019 2.12111 R23 2.12808 0.00001 0.00000 -0.00007 -0.00007 2.12801 R24 2.12117 0.00000 0.00000 -0.00013 -0.00013 2.12104 R25 2.12799 0.00000 0.00000 0.00004 0.00004 2.12803 A1 1.90258 0.00003 0.00000 0.00027 0.00027 1.90284 A2 2.02845 -0.00002 0.00000 -0.00018 -0.00018 2.02827 A3 2.35211 -0.00001 0.00000 -0.00008 -0.00008 2.35204 A4 1.88450 -0.00006 0.00000 -0.00040 -0.00040 1.88410 A5 1.90259 0.00004 0.00000 0.00058 0.00058 1.90317 A6 2.02843 -0.00002 0.00000 -0.00021 -0.00020 2.02823 A7 2.35212 -0.00002 0.00000 -0.00037 -0.00037 2.35174 A8 1.86739 -0.00001 0.00000 -0.00036 -0.00036 1.86703 A9 2.10240 0.00002 0.00000 0.00190 0.00190 2.10430 A10 1.74888 -0.00001 0.00000 -0.00457 -0.00456 1.74432 A11 2.20196 -0.00001 0.00000 -0.00058 -0.00059 2.20137 A12 1.87696 -0.00001 0.00000 0.00045 0.00042 1.87737 A13 1.54586 0.00001 0.00000 0.00189 0.00190 1.54776 A14 1.86766 -0.00001 0.00000 -0.00006 -0.00006 1.86760 A15 2.10405 0.00001 0.00000 -0.00080 -0.00081 2.10324 A16 1.74255 0.00000 0.00000 0.00318 0.00319 1.74574 A17 2.20153 0.00000 0.00000 -0.00006 -0.00006 2.20147 A18 1.87811 0.00003 0.00000 -0.00023 -0.00026 1.87785 A19 1.54753 -0.00002 0.00000 -0.00082 -0.00081 1.54672 A20 2.06350 -0.00002 0.00000 -0.00026 -0.00026 2.06323 A21 2.10702 0.00000 0.00000 0.00012 0.00013 2.10714 A22 2.10007 0.00002 0.00000 0.00004 0.00004 2.10011 A23 1.68813 -0.00001 0.00000 0.00125 0.00125 1.68938 A24 1.71130 0.00001 0.00000 -0.00023 -0.00022 1.71107 A25 1.65438 0.00000 0.00000 0.00048 0.00048 1.65486 A26 2.09381 -0.00002 0.00000 0.00014 0.00014 2.09395 A27 2.09391 0.00001 0.00000 -0.00113 -0.00114 2.09277 A28 2.02872 0.00001 0.00000 0.00040 0.00040 2.02912 A29 1.69070 -0.00005 0.00000 -0.00255 -0.00255 1.68816 A30 1.71021 0.00001 0.00000 0.00117 0.00118 1.71139 A31 1.65556 0.00002 0.00000 0.00016 0.00016 1.65571 A32 2.09399 0.00000 0.00000 0.00028 0.00028 2.09427 A33 2.09150 0.00003 0.00000 0.00147 0.00146 2.09296 A34 2.02989 -0.00002 0.00000 -0.00124 -0.00124 2.02866 A35 2.06306 -0.00001 0.00000 0.00014 0.00013 2.06318 A36 2.10007 0.00001 0.00000 0.00009 0.00009 2.10016 A37 2.10745 0.00000 0.00000 -0.00028 -0.00028 2.10717 A38 1.98172 0.00001 0.00000 0.00083 0.00081 1.98253 A39 1.92176 0.00001 0.00000 -0.00067 -0.00067 1.92109 A40 1.87482 0.00000 0.00000 0.00065 0.00065 1.87548 A41 1.91917 -0.00001 0.00000 -0.00069 -0.00068 1.91849 A42 1.90362 0.00000 0.00000 0.00009 0.00010 1.90372 A43 1.85805 0.00000 0.00000 -0.00023 -0.00023 1.85782 A44 1.98213 0.00000 0.00000 -0.00056 -0.00058 1.98155 A45 1.92098 0.00000 0.00000 0.00063 0.00064 1.92162 A46 1.87586 0.00001 0.00000 -0.00045 -0.00045 1.87541 A47 1.91886 -0.00001 0.00000 0.00014 0.00015 1.91901 A48 1.90376 0.00000 0.00000 0.00009 0.00010 1.90386 A49 1.85754 0.00000 0.00000 0.00017 0.00017 1.85771 D1 -0.01046 0.00000 0.00000 0.00331 0.00332 -0.00715 D2 3.12277 0.00000 0.00000 0.00437 0.00437 3.12714 D3 0.00774 0.00000 0.00000 -0.00439 -0.00439 0.00334 D4 2.69083 -0.00001 0.00000 -0.00616 -0.00616 2.68467 D5 -1.94651 -0.00003 0.00000 -0.00539 -0.00537 -1.95188 D6 -3.12329 -0.00001 0.00000 -0.00572 -0.00573 -3.12902 D7 -0.44020 -0.00001 0.00000 -0.00749 -0.00749 -0.44769 D8 1.20565 -0.00004 0.00000 -0.00672 -0.00670 1.19894 D9 0.00922 0.00000 0.00000 -0.00106 -0.00107 0.00815 D10 -3.12397 -0.00001 0.00000 -0.00164 -0.00165 -3.12562 D11 -0.00437 0.00000 0.00000 -0.00170 -0.00170 -0.00606 D12 -2.68478 0.00000 0.00000 -0.00327 -0.00327 -2.68805 D13 1.95108 -0.00002 0.00000 -0.00317 -0.00319 1.94789 D14 3.12661 0.00001 0.00000 -0.00096 -0.00096 3.12565 D15 0.44620 0.00001 0.00000 -0.00253 -0.00253 0.44367 D16 -1.20113 -0.00001 0.00000 -0.00243 -0.00245 -1.20358 D17 -0.00199 0.00000 0.00000 0.00360 0.00360 0.00161 D18 -2.65207 0.00001 0.00000 0.00575 0.00575 -2.64633 D19 1.85739 0.00002 0.00000 0.00706 0.00707 1.86446 D20 2.64449 0.00001 0.00000 0.00614 0.00614 2.65063 D21 -0.00559 0.00001 0.00000 0.00829 0.00829 0.00270 D22 -1.77931 0.00002 0.00000 0.00960 0.00961 -1.76970 D23 -1.86792 0.00002 0.00000 0.00873 0.00872 -1.85920 D24 1.76518 0.00002 0.00000 0.01088 0.01087 1.77605 D25 -0.00854 0.00003 0.00000 0.01219 0.01219 0.00365 D26 -0.93696 0.00003 0.00000 -0.00816 -0.00816 -0.94512 D27 1.18611 0.00001 0.00000 -0.00777 -0.00776 1.17835 D28 -3.04839 0.00002 0.00000 -0.00730 -0.00729 -3.05569 D29 1.01105 0.00001 0.00000 -0.01029 -0.01029 1.00076 D30 3.13413 0.00000 0.00000 -0.00990 -0.00990 3.12423 D31 -1.10038 0.00001 0.00000 -0.00944 -0.00943 -1.10981 D32 -3.04380 0.00000 0.00000 -0.01011 -0.01011 -3.05390 D33 -0.92072 -0.00001 0.00000 -0.00972 -0.00971 -0.93043 D34 1.12796 0.00000 0.00000 -0.00925 -0.00924 1.11872 D35 0.94984 -0.00004 0.00000 -0.00983 -0.00983 0.94001 D36 -1.17378 -0.00002 0.00000 -0.00978 -0.00978 -1.18356 D37 3.05947 -0.00001 0.00000 -0.00873 -0.00874 3.05073 D38 -0.99624 -0.00004 0.00000 -0.01099 -0.01099 -1.00723 D39 -3.11986 -0.00003 0.00000 -0.01094 -0.01094 -3.13081 D40 1.11339 -0.00001 0.00000 -0.00990 -0.00991 1.10348 D41 3.05819 -0.00003 0.00000 -0.01056 -0.01056 3.04763 D42 0.93456 -0.00002 0.00000 -0.01051 -0.01051 0.92405 D43 -1.11537 0.00000 0.00000 -0.00947 -0.00947 -1.12485 D44 -1.14996 0.00000 0.00000 0.00042 0.00044 -1.14953 D45 -2.95359 -0.00001 0.00000 -0.00011 -0.00011 -2.95370 D46 0.58662 -0.00001 0.00000 0.00150 0.00150 0.58812 D47 1.82230 -0.00001 0.00000 -0.00022 -0.00021 1.82209 D48 0.01867 -0.00001 0.00000 -0.00075 -0.00075 0.01792 D49 -2.72431 -0.00001 0.00000 0.00086 0.00086 -2.72345 D50 -0.00142 -0.00001 0.00000 0.00195 0.00195 0.00052 D51 2.97148 -0.00001 0.00000 0.00152 0.00152 2.97300 D52 -2.97438 -0.00001 0.00000 0.00258 0.00258 -2.97180 D53 -0.00148 0.00000 0.00000 0.00215 0.00215 0.00067 D54 1.20152 -0.00002 0.00000 -0.00784 -0.00785 1.19367 D55 -0.95822 -0.00001 0.00000 -0.00811 -0.00811 -0.96633 D56 -2.97428 -0.00002 0.00000 -0.00839 -0.00840 -2.98268 D57 -0.55426 -0.00001 0.00000 -0.00938 -0.00938 -0.56364 D58 -2.71399 0.00000 0.00000 -0.00965 -0.00964 -2.72363 D59 1.55313 -0.00001 0.00000 -0.00993 -0.00993 1.54320 D60 2.97160 -0.00001 0.00000 -0.00778 -0.00778 2.96381 D61 0.81186 0.00000 0.00000 -0.00805 -0.00805 0.80381 D62 -1.20420 -0.00001 0.00000 -0.00833 -0.00833 -1.21253 D63 1.14876 0.00002 0.00000 0.00119 0.00118 1.14994 D64 -1.82340 0.00001 0.00000 0.00158 0.00157 -1.82183 D65 2.95274 0.00000 0.00000 0.00106 0.00106 2.95380 D66 -0.01942 -0.00001 0.00000 0.00145 0.00145 -0.01797 D67 -0.59023 0.00002 0.00000 0.00221 0.00221 -0.58802 D68 2.72080 0.00001 0.00000 0.00260 0.00260 2.72340 D69 -1.18769 0.00001 0.00000 -0.00736 -0.00735 -1.19504 D70 0.97276 0.00001 0.00000 -0.00817 -0.00817 0.96459 D71 2.98925 0.00001 0.00000 -0.00844 -0.00843 2.98082 D72 0.57133 -0.00003 0.00000 -0.00995 -0.00995 0.56139 D73 2.73178 -0.00003 0.00000 -0.01076 -0.01077 2.72102 D74 -1.53491 -0.00003 0.00000 -0.01103 -0.01103 -1.54594 D75 -2.95737 0.00000 0.00000 -0.00853 -0.00853 -2.96590 D76 -0.79692 -0.00001 0.00000 -0.00934 -0.00935 -0.80627 D77 1.21957 -0.00001 0.00000 -0.00961 -0.00961 1.20996 D78 -0.01113 0.00002 0.00000 0.01270 0.01270 0.00156 D79 2.14976 0.00001 0.00000 0.01323 0.01322 2.16298 D80 -2.10275 0.00001 0.00000 0.01357 0.01357 -2.08918 D81 -2.17299 0.00001 0.00000 0.01350 0.01351 -2.15948 D82 -0.01210 0.00001 0.00000 0.01403 0.01403 0.00194 D83 2.01858 0.00000 0.00000 0.01438 0.01438 2.03296 D84 2.07880 0.00003 0.00000 0.01412 0.01412 2.09292 D85 -2.04349 0.00002 0.00000 0.01465 0.01464 -2.02884 D86 -0.01281 0.00001 0.00000 0.01499 0.01499 0.00218 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.038113 0.001800 NO RMS Displacement 0.008044 0.001200 NO Predicted change in Energy=-3.672293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.781743 -1.081976 0.065680 2 8 0 2.414437 0.092884 0.517455 3 6 0 1.763033 1.192373 -0.075539 4 6 0 0.655716 0.694001 -0.937647 5 6 0 0.668285 -0.711828 -0.851366 6 1 0 0.304310 1.284298 -1.787605 7 1 0 0.330578 -1.407949 -1.623290 8 8 0 2.241108 -2.134651 0.478760 9 8 0 2.205763 2.295336 0.202438 10 6 0 -0.692108 0.816440 1.407174 11 6 0 -1.045775 1.402077 0.193539 12 6 0 -1.025155 -1.307732 0.353179 13 6 0 -0.681810 -0.578438 1.489441 14 1 0 -0.858197 -2.397028 0.326249 15 1 0 -0.894646 2.483028 0.038869 16 6 0 -2.046509 -0.774260 -0.591941 17 6 0 -2.059331 0.745951 -0.681014 18 1 0 -1.916064 1.068382 -1.746522 19 1 0 -3.072280 1.124627 -0.366921 20 1 0 -0.276696 1.424484 2.225152 21 1 0 -0.258790 -1.079974 2.373124 22 1 0 -1.894742 -1.215902 -1.612627 23 1 0 -3.054030 -1.130619 -0.236977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408794 0.000000 3 C 2.278806 1.408846 0.000000 4 C 2.329956 2.360459 1.489213 0.000000 5 C 1.489217 2.360144 2.329455 1.408530 0.000000 6 H 3.349138 3.344459 2.251109 1.092870 2.234623 7 H 2.250501 3.343315 3.348005 2.234729 1.092931 8 O 1.220564 2.234603 3.406596 3.538496 2.503484 9 O 3.406572 2.234631 1.220577 2.503341 3.537990 10 C 3.394632 3.311458 2.892659 2.707361 3.047503 11 C 3.765863 3.713755 2.829449 2.162412 2.915206 12 C 2.830599 3.717459 3.769392 2.915217 2.161890 13 C 2.889591 3.313936 3.400323 3.049399 2.705536 14 H 2.960834 4.116595 4.462744 3.666582 2.560630 15 H 4.457918 4.109972 2.956711 2.560825 3.666385 16 C 3.896494 4.677899 4.318209 3.094725 2.727876 17 C 4.318879 4.677330 3.895684 2.727643 3.097423 18 H 4.645631 4.983013 4.042685 2.721854 3.263328 19 H 5.349558 5.652493 4.844558 3.795935 4.195126 20 H 3.896515 3.454212 3.083431 3.377321 3.862872 21 H 3.080272 3.459081 3.904776 3.865813 3.375253 22 H 4.043660 4.981887 4.641309 3.257017 2.720794 23 H 4.845479 5.654225 5.350370 4.193136 3.795852 6 7 8 9 10 6 H 0.000000 7 H 2.697385 0.000000 8 O 4.536167 2.932036 0.000000 9 O 2.932233 4.534746 4.438737 0.000000 10 C 3.379105 3.895832 4.263173 3.469319 0.000000 11 C 2.400319 3.618213 4.836672 3.372015 1.393183 12 C 3.615114 2.398851 3.371652 4.841864 2.394563 13 C 3.896312 3.376702 3.462185 4.272357 1.397340 14 H 4.401359 2.488407 3.114129 5.605485 3.394460 15 H 2.492079 4.404958 5.599056 3.110389 2.165825 16 C 3.345687 2.667544 4.623930 5.304269 2.891572 17 C 2.664800 3.352438 5.304406 4.622997 2.496957 18 H 2.231225 3.345864 5.700297 4.721579 3.392247 19 H 3.666769 4.424008 6.290482 5.436218 2.984563 20 H 4.057023 4.816842 4.696452 3.318487 1.100624 21 H 4.818560 4.052931 3.309146 4.709417 2.171913 22 H 3.334284 2.233618 4.724750 5.695384 3.833528 23 H 4.417547 3.668017 5.436806 6.292510 3.474615 11 12 13 14 15 11 C 0.000000 12 C 2.714586 0.000000 13 C 2.394634 1.393143 0.000000 14 H 3.806047 1.102345 2.165963 0.000000 15 H 1.102370 3.806007 3.394413 4.888646 0.000000 16 C 2.520891 1.490305 2.496578 2.211003 3.512070 17 C 1.490852 2.521248 2.891790 3.512210 2.211822 18 H 2.152346 3.293688 3.834952 4.174270 2.496425 19 H 2.120806 3.259699 3.472875 4.217191 2.598463 20 H 2.172426 3.395508 2.171885 4.306730 2.506434 21 H 3.395660 2.172410 1.100626 2.506714 4.306744 22 H 3.291929 2.151513 3.391223 2.495741 4.172495 23 H 3.260826 2.120375 2.985441 2.596670 4.218706 16 17 18 19 20 16 C 0.000000 17 C 1.522872 0.000000 18 H 2.178394 1.122406 0.000000 19 H 2.169933 1.126107 1.800916 0.000000 20 H 3.987822 3.476204 4.311441 3.824140 0.000000 21 H 3.475775 3.987945 4.932896 4.503758 2.508889 22 H 1.122444 2.178041 2.288305 2.901112 4.931355 23 H 1.126095 2.169819 2.899879 2.259060 4.506020 21 22 23 21 H 0.000000 22 H 4.310571 0.000000 23 H 3.824730 1.801009 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 -1.465466 1.139761 -0.243941 2 8 0 -2.155118 0.001171 0.217248 3 6 0 -1.467659 -1.139045 -0.243356 4 6 0 -0.277283 -0.705510 -1.026176 5 6 0 -0.276833 0.703019 -1.027636 6 1 0 0.143157 -1.350815 -1.801532 7 1 0 0.141917 1.346567 -1.805448 8 8 0 -1.945633 2.220288 0.058843 9 8 0 -1.950880 -2.218447 0.058633 10 6 0 0.843499 -0.693911 1.438275 11 6 0 1.300251 -1.357248 0.301472 12 6 0 1.305334 1.357317 0.292368 13 6 0 0.846422 0.703419 1.433710 14 1 0 1.157936 2.444299 0.183234 15 1 0 1.148090 -2.444310 0.199676 16 6 0 2.402459 0.756669 -0.517908 17 6 0 2.400810 -0.766192 -0.512200 18 1 0 2.352951 -1.153071 -1.564735 19 1 0 3.374191 -1.133805 -0.081497 20 1 0 0.344406 -1.245976 2.249140 21 1 0 0.350210 1.262894 2.241262 22 1 0 2.353377 1.135217 -1.573452 23 1 0 3.377610 1.125228 -0.092074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578900 0.8584794 0.6512150 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 468.6538761150 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002378 0.000251 0.000701 Ang= 0.29 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) = -0.515036819664E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000014649 -0.000152879 -0.000034697 2 8 -0.000019458 0.000032081 0.000055431 3 6 -0.000018729 0.000269911 -0.000067784 4 6 0.000026779 -0.000089751 0.000180582 5 6 -0.000137036 -0.000116340 -0.000036269 6 1 0.000040398 0.000054013 0.000010255 7 1 -0.000012731 -0.000015371 -0.000002833 8 8 0.000039753 -0.000069325 -0.000031009 9 8 0.000020995 0.000053333 0.000000742 10 6 -0.000015633 -0.000128394 -0.000111978 11 6 -0.000102139 -0.000122395 -0.000117229 12 6 0.000102447 0.000050620 0.000102421 13 6 0.000026265 0.000164901 -0.000022692 14 1 0.000038757 -0.000015991 0.000041907 15 1 0.000002053 -0.000020303 -0.000004161 16 6 -0.000133121 -0.000001141 -0.000194257 17 6 0.000165423 0.000131455 0.000220093 18 1 0.000021109 0.000011930 0.000017614 19 1 0.000004797 0.000006109 0.000000840 20 1 -0.000023224 -0.000000274 0.000006373 21 1 -0.000005065 0.000000280 0.000000554 22 1 -0.000013212 -0.000031735 -0.000013287 23 1 -0.000023078 -0.000010733 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269911 RMS 0.000082901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231978 RMS 0.000043443 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 11 17 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08313 0.00060 0.00279 0.00576 0.00963 Eigenvalues --- 0.01040 0.01201 0.01446 0.01683 0.02111 Eigenvalues --- 0.02215 0.02773 0.02917 0.03023 0.03141 Eigenvalues --- 0.03477 0.03719 0.03820 0.03971 0.04038 Eigenvalues --- 0.04237 0.04437 0.04546 0.04950 0.05527 Eigenvalues --- 0.06502 0.06714 0.06911 0.07008 0.07610 Eigenvalues --- 0.08921 0.09740 0.10295 0.10484 0.11483 Eigenvalues --- 0.13391 0.14986 0.16836 0.17022 0.24405 Eigenvalues --- 0.29343 0.29668 0.31026 0.32087 0.32446 Eigenvalues --- 0.32665 0.33839 0.35166 0.35778 0.36492 Eigenvalues --- 0.36874 0.37085 0.37831 0.40132 0.40962 Eigenvalues --- 0.41120 0.45502 0.48638 0.51735 0.59185 Eigenvalues --- 0.69703 1.18669 1.19524 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D68 D20 1 -0.59012 -0.56853 0.12791 -0.11900 -0.11751 D67 D49 D72 D22 R12 1 -0.11700 0.11281 0.11245 -0.11197 0.11055 RFO step: Lambda0=7.423460670D-08 Lambda=-3.56972690D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269384 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66223 0.00015 0.00000 0.00067 0.00067 2.66290 R2 2.81421 0.00004 0.00000 -0.00011 -0.00011 2.81410 R3 2.30653 0.00006 0.00000 0.00000 0.00000 2.30653 R4 2.66233 0.00011 0.00000 0.00037 0.00037 2.66270 R5 2.81421 0.00002 0.00000 0.00014 0.00014 2.81435 R6 2.30656 0.00006 0.00000 -0.00003 -0.00003 2.30653 R7 2.66174 0.00012 0.00000 -0.00025 -0.00025 2.66149 R8 2.06523 0.00001 0.00000 0.00023 0.00023 2.06546 R9 4.08637 -0.00006 0.00000 -0.00168 -0.00168 4.08469 R10 2.06534 0.00002 0.00000 -0.00003 -0.00003 2.06531 R11 4.08538 -0.00004 0.00000 0.00372 0.00372 4.08910 R12 2.63273 -0.00009 0.00000 -0.00040 -0.00040 2.63233 R13 2.64059 -0.00014 0.00000 -0.00031 -0.00031 2.64028 R14 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R15 2.08318 -0.00002 0.00000 0.00002 0.00002 2.08320 R16 2.81730 -0.00023 0.00000 -0.00146 -0.00146 2.81584 R17 2.63266 -0.00001 0.00000 -0.00054 -0.00054 2.63212 R18 2.08313 0.00002 0.00000 0.00004 0.00004 2.08317 R19 2.81627 0.00016 0.00000 0.00091 0.00091 2.81718 R20 2.07988 0.00000 0.00000 0.00003 0.00003 2.07991 R21 2.87781 0.00003 0.00000 0.00051 0.00052 2.87833 R22 2.12111 0.00002 0.00000 0.00002 0.00002 2.12113 R23 2.12801 0.00002 0.00000 -0.00002 -0.00002 2.12799 R24 2.12104 -0.00001 0.00000 -0.00001 -0.00001 2.12103 R25 2.12803 0.00000 0.00000 0.00008 0.00008 2.12811 A1 1.90284 -0.00006 0.00000 -0.00032 -0.00032 1.90252 A2 2.02827 0.00006 0.00000 0.00017 0.00017 2.02844 A3 2.35204 0.00000 0.00000 0.00014 0.00014 2.35218 A4 1.88410 0.00008 0.00000 0.00048 0.00048 1.88457 A5 1.90317 -0.00010 0.00000 -0.00086 -0.00086 1.90231 A6 2.02823 0.00006 0.00000 0.00039 0.00039 2.02862 A7 2.35174 0.00004 0.00000 0.00047 0.00047 2.35221 A8 1.86703 0.00009 0.00000 0.00075 0.00075 1.86778 A9 2.10430 -0.00008 0.00000 -0.00172 -0.00172 2.10258 A10 1.74432 -0.00001 0.00000 0.00048 0.00048 1.74480 A11 2.20137 0.00000 0.00000 0.00012 0.00012 2.20149 A12 1.87737 -0.00001 0.00000 0.00157 0.00157 1.87894 A13 1.54776 -0.00001 0.00000 -0.00047 -0.00047 1.54730 A14 1.86760 -0.00001 0.00000 -0.00007 -0.00007 1.86753 A15 2.10324 -0.00002 0.00000 0.00006 0.00006 2.10331 A16 1.74574 0.00003 0.00000 0.00140 0.00140 1.74715 A17 2.20147 0.00002 0.00000 0.00068 0.00068 2.20215 A18 1.87785 -0.00003 0.00000 -0.00178 -0.00178 1.87607 A19 1.54672 0.00002 0.00000 -0.00080 -0.00080 1.54592 A20 2.06323 0.00004 0.00000 -0.00010 -0.00010 2.06313 A21 2.10714 -0.00002 0.00000 0.00014 0.00014 2.10728 A22 2.10011 -0.00002 0.00000 0.00002 0.00002 2.10014 A23 1.68938 -0.00002 0.00000 -0.00010 -0.00010 1.68928 A24 1.71107 -0.00002 0.00000 -0.00022 -0.00022 1.71085 A25 1.65486 0.00004 0.00000 0.00139 0.00139 1.65625 A26 2.09395 0.00001 0.00000 -0.00005 -0.00006 2.09389 A27 2.09277 0.00001 0.00000 -0.00046 -0.00046 2.09231 A28 2.02912 -0.00003 0.00000 0.00011 0.00011 2.02923 A29 1.68816 -0.00001 0.00000 0.00099 0.00099 1.68915 A30 1.71139 -0.00002 0.00000 -0.00010 -0.00010 1.71129 A31 1.65571 0.00002 0.00000 -0.00255 -0.00256 1.65316 A32 2.09427 0.00000 0.00000 -0.00041 -0.00041 2.09386 A33 2.09296 -0.00001 0.00000 0.00088 0.00088 2.09384 A34 2.02866 0.00001 0.00000 0.00015 0.00015 2.02881 A35 2.06318 0.00000 0.00000 0.00023 0.00023 2.06341 A36 2.10016 0.00000 0.00000 -0.00011 -0.00011 2.10004 A37 2.10717 0.00000 0.00000 -0.00003 -0.00003 2.10715 A38 1.98253 -0.00012 0.00000 -0.00093 -0.00094 1.98159 A39 1.92109 0.00003 0.00000 0.00000 0.00000 1.92109 A40 1.87548 0.00004 0.00000 0.00042 0.00042 1.87590 A41 1.91849 0.00006 0.00000 0.00067 0.00067 1.91915 A42 1.90372 0.00002 0.00000 0.00030 0.00030 1.90402 A43 1.85782 -0.00003 0.00000 -0.00043 -0.00043 1.85739 A44 1.98155 0.00009 0.00000 0.00064 0.00063 1.98218 A45 1.92162 -0.00005 0.00000 0.00000 0.00000 1.92162 A46 1.87541 -0.00003 0.00000 -0.00058 -0.00058 1.87483 A47 1.91901 -0.00001 0.00000 -0.00033 -0.00032 1.91868 A48 1.90386 -0.00002 0.00000 -0.00001 -0.00001 1.90386 A49 1.85771 0.00002 0.00000 0.00025 0.00025 1.85796 D1 -0.00715 -0.00002 0.00000 -0.00347 -0.00347 -0.01062 D2 3.12714 -0.00002 0.00000 -0.00497 -0.00497 3.12217 D3 0.00334 0.00002 0.00000 0.00301 0.00301 0.00635 D4 2.68467 0.00001 0.00000 0.00450 0.00449 2.68916 D5 -1.95188 0.00005 0.00000 0.00441 0.00441 -1.94747 D6 -3.12902 0.00002 0.00000 0.00490 0.00490 -3.12412 D7 -0.44769 0.00001 0.00000 0.00639 0.00638 -0.44131 D8 1.19894 0.00004 0.00000 0.00630 0.00630 1.20524 D9 0.00815 0.00001 0.00000 0.00263 0.00263 0.01079 D10 -3.12562 0.00001 0.00000 0.00333 0.00333 -3.12229 D11 -0.00606 0.00001 0.00000 -0.00075 -0.00075 -0.00681 D12 -2.68805 -0.00001 0.00000 0.00076 0.00076 -2.68729 D13 1.94789 0.00002 0.00000 0.00140 0.00140 1.94929 D14 3.12565 0.00000 0.00000 -0.00163 -0.00163 3.12403 D15 0.44367 -0.00002 0.00000 -0.00012 -0.00012 0.44355 D16 -1.20358 0.00001 0.00000 0.00052 0.00052 -1.20306 D17 0.00161 -0.00002 0.00000 -0.00134 -0.00134 0.00027 D18 -2.64633 0.00001 0.00000 -0.00270 -0.00270 -2.64903 D19 1.86446 0.00000 0.00000 -0.00052 -0.00052 1.86394 D20 2.65063 -0.00003 0.00000 -0.00356 -0.00356 2.64707 D21 0.00270 0.00000 0.00000 -0.00493 -0.00493 -0.00223 D22 -1.76970 -0.00001 0.00000 -0.00275 -0.00275 -1.77245 D23 -1.85920 -0.00004 0.00000 -0.00285 -0.00285 -1.86205 D24 1.77605 -0.00002 0.00000 -0.00421 -0.00422 1.77184 D25 0.00365 -0.00003 0.00000 -0.00204 -0.00204 0.00162 D26 -0.94512 -0.00007 0.00000 0.00023 0.00023 -0.94489 D27 1.17835 -0.00007 0.00000 0.00010 0.00010 1.17845 D28 -3.05569 -0.00009 0.00000 0.00045 0.00046 -3.05523 D29 1.00076 0.00002 0.00000 0.00175 0.00175 1.00251 D30 3.12423 0.00002 0.00000 0.00162 0.00162 3.12585 D31 -1.10981 0.00000 0.00000 0.00197 0.00197 -1.10783 D32 -3.05390 0.00001 0.00000 0.00203 0.00203 -3.05187 D33 -0.93043 0.00002 0.00000 0.00190 0.00190 -0.92853 D34 1.11872 0.00000 0.00000 0.00226 0.00226 1.12097 D35 0.94001 0.00003 0.00000 0.00215 0.00215 0.94216 D36 -1.18356 0.00003 0.00000 0.00236 0.00236 -1.18120 D37 3.05073 0.00002 0.00000 0.00274 0.00274 3.05346 D38 -1.00723 0.00004 0.00000 0.00222 0.00222 -1.00501 D39 -3.13081 0.00004 0.00000 0.00243 0.00243 -3.12838 D40 1.10348 0.00003 0.00000 0.00281 0.00281 1.10629 D41 3.04763 0.00001 0.00000 0.00217 0.00217 3.04980 D42 0.92405 0.00002 0.00000 0.00238 0.00238 0.92643 D43 -1.12485 0.00000 0.00000 0.00276 0.00276 -1.12209 D44 -1.14953 -0.00003 0.00000 -0.00090 -0.00090 -1.15042 D45 -2.95370 0.00000 0.00000 -0.00056 -0.00056 -2.95426 D46 0.58812 0.00001 0.00000 0.00057 0.00057 0.58869 D47 1.82209 -0.00001 0.00000 -0.00050 -0.00050 1.82159 D48 0.01792 0.00001 0.00000 -0.00016 -0.00016 0.01775 D49 -2.72345 0.00003 0.00000 0.00097 0.00097 -2.72248 D50 0.00052 0.00000 0.00000 0.00106 0.00106 0.00158 D51 2.97300 0.00001 0.00000 0.00165 0.00165 2.97465 D52 -2.97180 -0.00002 0.00000 0.00065 0.00065 -2.97115 D53 0.00067 0.00000 0.00000 0.00124 0.00124 0.00191 D54 1.19367 0.00001 0.00000 -0.00376 -0.00377 1.18990 D55 -0.96633 -0.00001 0.00000 -0.00380 -0.00380 -0.97013 D56 -2.98268 0.00001 0.00000 -0.00378 -0.00378 -2.98646 D57 -0.56364 0.00000 0.00000 -0.00439 -0.00439 -0.56803 D58 -2.72363 -0.00001 0.00000 -0.00443 -0.00443 -2.72806 D59 1.54320 0.00001 0.00000 -0.00441 -0.00441 1.53880 D60 2.96381 0.00000 0.00000 -0.00327 -0.00327 2.96054 D61 0.80381 -0.00001 0.00000 -0.00331 -0.00331 0.80051 D62 -1.21253 0.00001 0.00000 -0.00328 -0.00329 -1.21582 D63 1.14994 0.00002 0.00000 -0.00125 -0.00126 1.14868 D64 -1.82183 0.00001 0.00000 -0.00184 -0.00184 -1.82367 D65 2.95380 0.00000 0.00000 -0.00087 -0.00086 2.95294 D66 -0.01797 -0.00001 0.00000 -0.00145 -0.00145 -0.01941 D67 -0.58802 0.00001 0.00000 0.00095 0.00096 -0.58706 D68 2.72340 0.00000 0.00000 0.00037 0.00037 2.72378 D69 -1.19504 -0.00002 0.00000 -0.00467 -0.00467 -1.19971 D70 0.96459 0.00000 0.00000 -0.00448 -0.00448 0.96011 D71 2.98082 0.00000 0.00000 -0.00476 -0.00475 2.97607 D72 0.56139 -0.00002 0.00000 -0.00488 -0.00488 0.55651 D73 2.72102 0.00000 0.00000 -0.00469 -0.00469 2.71633 D74 -1.54594 0.00000 0.00000 -0.00496 -0.00496 -1.55090 D75 -2.96590 -0.00002 0.00000 -0.00326 -0.00325 -2.96915 D76 -0.80627 0.00000 0.00000 -0.00307 -0.00307 -0.80933 D77 1.20996 0.00000 0.00000 -0.00334 -0.00334 1.20662 D78 0.00156 0.00001 0.00000 0.00614 0.00614 0.00770 D79 2.16298 0.00000 0.00000 0.00636 0.00636 2.16934 D80 -2.08918 0.00000 0.00000 0.00647 0.00647 -2.08270 D81 -2.15948 0.00001 0.00000 0.00631 0.00631 -2.15317 D82 0.00194 0.00000 0.00000 0.00653 0.00653 0.00847 D83 2.03296 0.00000 0.00000 0.00664 0.00665 2.03961 D84 2.09292 -0.00001 0.00000 0.00628 0.00628 2.09920 D85 -2.02884 -0.00001 0.00000 0.00650 0.00650 -2.02235 D86 0.00218 -0.00001 0.00000 0.00661 0.00661 0.00879 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.014562 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-1.749294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783528 -1.083617 0.063077 2 8 0 2.414187 0.091582 0.517908 3 6 0 1.762930 1.191786 -0.074391 4 6 0 0.655532 0.693047 -0.936311 5 6 0 0.668413 -0.712739 -0.851561 6 1 0 0.305424 1.284337 -1.786272 7 1 0 0.328481 -1.408623 -1.622702 8 8 0 2.246598 -2.136659 0.471054 9 8 0 2.206207 2.294587 0.203286 10 6 0 -0.692863 0.818106 1.406880 11 6 0 -1.045845 1.402312 0.192602 12 6 0 -1.026287 -1.307060 0.355522 13 6 0 -0.683795 -0.576510 1.490885 14 1 0 -0.859185 -2.396398 0.330494 15 1 0 -0.894253 2.483039 0.036733 16 6 0 -2.045428 -0.774535 -0.593270 17 6 0 -2.059933 0.746073 -0.679932 18 1 0 -1.919608 1.069967 -1.745383 19 1 0 -3.072463 1.123293 -0.362597 20 1 0 -0.277365 1.426842 2.224305 21 1 0 -0.262687 -1.077173 2.375995 22 1 0 -1.888985 -1.214998 -1.613771 23 1 0 -3.053762 -1.133136 -0.242940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409147 0.000000 3 C 2.279645 1.409043 0.000000 4 C 2.329741 2.359953 1.489288 0.000000 5 C 1.489160 2.360106 2.330059 1.408397 0.000000 6 H 3.348446 3.343469 2.250206 1.092992 2.234672 7 H 2.250477 3.344099 3.349185 2.234975 1.092917 8 O 1.220564 2.235025 3.407344 3.538278 2.503503 9 O 3.407431 2.235056 1.220561 2.503639 3.538577 10 C 3.399246 3.312381 2.892183 2.706354 3.049117 11 C 3.768551 3.714251 2.829280 2.161523 2.915887 12 C 2.833816 3.717449 3.769455 2.915095 2.163857 13 C 2.895424 3.315196 3.400504 3.049075 2.708151 14 H 2.962911 4.115840 4.462565 3.666584 2.562328 15 H 4.460072 4.110519 2.956400 2.559827 3.666604 16 C 3.897080 4.676863 4.317320 3.093002 2.726806 17 C 4.321114 4.677706 3.896104 2.728057 3.098623 18 H 4.649911 4.986130 4.045756 2.725437 3.267232 19 H 5.350916 5.651817 4.844459 3.796341 4.195742 20 H 3.901357 3.455309 3.082541 3.376128 3.864357 21 H 3.088143 3.461811 3.905853 3.866287 3.378887 22 H 4.039360 4.976795 4.636678 3.251792 2.715421 23 H 4.847213 5.654846 5.351093 4.192203 3.794963 6 7 8 9 10 6 H 0.000000 7 H 2.698021 0.000000 8 O 4.535073 2.931387 0.000000 9 O 2.931198 4.535841 4.439513 0.000000 10 C 3.377894 3.896131 4.271632 3.468897 0.000000 11 C 2.399122 3.617382 4.841698 3.372256 1.392969 12 C 3.616086 2.399809 3.378366 4.841907 2.394339 13 C 3.896289 3.378097 3.472942 4.272380 1.397174 14 H 4.402821 2.490227 3.119794 5.605191 3.394011 15 H 2.489871 4.403843 5.603141 3.110644 2.165608 16 C 3.344954 2.664065 4.627057 5.303812 2.892497 17 C 2.666202 3.352022 5.308590 4.623627 2.495767 18 H 2.235709 3.348486 5.705463 4.724336 3.391916 19 H 3.669184 4.423220 6.294019 5.436590 2.981054 20 H 4.055204 4.817299 4.705615 3.317473 1.100628 21 H 4.819123 4.055727 3.323827 4.710082 2.171709 22 H 3.330445 2.225921 4.722182 5.691176 3.832564 23 H 4.417033 3.663223 5.441568 6.294099 3.478950 11 12 13 14 15 11 C 0.000000 12 C 2.714337 0.000000 13 C 2.394235 1.392858 0.000000 14 H 3.805793 1.102364 2.165470 0.000000 15 H 1.102381 3.805773 3.394067 4.888398 0.000000 16 C 2.520997 1.490785 2.497391 2.211550 3.511965 17 C 1.490081 2.521100 2.890576 3.512532 2.211215 18 H 2.151674 3.295767 3.835564 4.177254 2.494807 19 H 2.119735 3.257169 3.468496 4.215116 2.598648 20 H 2.172322 3.395211 2.171753 4.306065 2.506306 21 H 3.395348 2.172152 1.100642 2.506041 4.306521 22 H 3.290012 2.151938 3.391023 2.497271 4.170027 23 H 3.263422 2.121099 2.988766 2.596310 4.221186 16 17 18 19 20 16 C 0.000000 17 C 1.523145 0.000000 18 H 2.178390 1.122401 0.000000 19 H 2.170199 1.126149 1.801115 0.000000 20 H 3.988839 3.474995 4.310771 3.820573 0.000000 21 H 3.476534 3.986604 4.933695 4.498530 2.508648 22 H 1.122454 2.178779 2.288956 2.904076 4.930260 23 H 1.126083 2.170273 2.897810 2.259677 4.511005 21 22 23 21 H 0.000000 22 H 4.310693 0.000000 23 H 3.827800 1.800718 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 -1.468971 1.138897 -0.242427 2 8 0 -2.154410 -0.002171 0.219993 3 6 0 -1.465529 -1.140746 -0.243140 4 6 0 -0.276574 -0.702876 -1.025850 5 6 0 -0.278839 0.705519 -1.025604 6 1 0 0.143027 -1.346608 -1.803138 7 1 0 0.140189 1.351411 -1.801301 8 8 0 -1.954026 2.217940 0.057844 9 8 0 -1.947042 -2.221567 0.056427 10 6 0 0.847089 -0.697660 1.436203 11 6 0 1.303411 -1.356147 0.296673 12 6 0 1.304330 1.358189 0.297225 13 6 0 0.848544 0.699513 1.436723 14 1 0 1.154552 2.445309 0.192610 15 1 0 1.152774 -2.443088 0.191255 16 6 0 2.399958 0.762141 -0.519332 17 6 0 2.402512 -0.760994 -0.514566 18 1 0 2.357309 -1.147006 -1.567532 19 1 0 3.376243 -1.126190 -0.082488 20 1 0 0.349680 -1.253221 2.245720 21 1 0 0.353809 1.255423 2.247658 22 1 0 2.344554 1.141906 -1.574137 23 1 0 3.376093 1.133432 -0.098182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575356 0.8578075 0.6508021 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 468.5944264070 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000904 -0.000294 -0.000882 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) = -0.515029187320E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 0.000017477 0.000151758 0.000027834 2 8 0.000025886 -0.000020722 -0.000034624 3 6 0.000030272 -0.000244471 0.000040670 4 6 0.000103577 0.000094473 -0.000172401 5 6 -0.000006853 0.000047832 0.000087547 6 1 -0.000068236 -0.000021628 0.000018743 7 1 0.000026479 0.000009187 0.000003461 8 8 -0.000034015 0.000058803 0.000024276 9 8 -0.000030551 -0.000045962 0.000020446 10 6 0.000073372 0.000095398 0.000097557 11 6 0.000115974 0.000219177 0.000155609 12 6 -0.000169084 -0.000058902 -0.000187189 13 6 0.000026962 -0.000130371 0.000034893 14 1 0.000001177 0.000007437 -0.000015182 15 1 0.000013611 0.000012966 -0.000002646 16 6 0.000117181 0.000045463 0.000172403 17 6 -0.000229785 -0.000251635 -0.000251734 18 1 0.000004567 -0.000000528 -0.000011643 19 1 -0.000031767 -0.000026584 -0.000042682 20 1 -0.000007198 0.000003899 0.000010413 21 1 0.000027457 -0.000002467 -0.000013186 22 1 -0.000021421 0.000024291 0.000005165 23 1 0.000014919 0.000032585 0.000032268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251734 RMS 0.000092679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359029 RMS 0.000046142 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 11 17 28 29 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 --- -0.08317 0.00000 0.00362 0.00586 0.00978 Eigenvalues --- 0.01110 0.01215 0.01447 0.01690 0.02137 Eigenvalues --- 0.02222 0.02780 0.02932 0.03030 0.03146 Eigenvalues --- 0.03469 0.03719 0.03810 0.03976 0.04048 Eigenvalues --- 0.04229 0.04428 0.04550 0.04941 0.05504 Eigenvalues --- 0.06517 0.06735 0.06915 0.07008 0.07651 Eigenvalues --- 0.08925 0.09736 0.10287 0.10486 0.11492 Eigenvalues --- 0.13393 0.14986 0.16869 0.17025 0.24394 Eigenvalues --- 0.29484 0.29689 0.31015 0.32090 0.32446 Eigenvalues --- 0.32670 0.33864 0.35167 0.35801 0.36487 Eigenvalues --- 0.36876 0.37093 0.37857 0.40132 0.40929 Eigenvalues --- 0.41113 0.45525 0.48712 0.51733 0.59212 Eigenvalues --- 0.69740 1.18669 1.19543 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D68 D67 1 -0.58857 -0.56984 0.12852 -0.11969 -0.11877 D72 D20 D49 R12 D22 1 0.11776 -0.11471 0.11219 0.11066 -0.11030 RFO step: Lambda0=6.695389747D-08 Lambda=-2.92867934D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07793513 RMS(Int)= 0.00765632 Iteration 2 RMS(Cart)= 0.00727870 RMS(Int)= 0.00101394 Iteration 3 RMS(Cart)= 0.00007204 RMS(Int)= 0.00101133 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66290 -0.00012 0.00000 0.00341 0.00390 2.66681 R2 2.81410 -0.00001 0.00000 0.00033 0.00014 2.81425 R3 2.30653 -0.00006 0.00000 0.00017 0.00017 2.30670 R4 2.66270 -0.00009 0.00000 0.00284 0.00334 2.66605 R5 2.81435 -0.00001 0.00000 0.00080 0.00062 2.81496 R6 2.30653 -0.00005 0.00000 -0.00058 -0.00058 2.30595 R7 2.66149 -0.00006 0.00000 -0.00557 -0.00684 2.65464 R8 2.06546 0.00000 0.00000 0.00123 0.00123 2.06669 R9 4.08469 0.00005 0.00000 0.00666 0.00645 4.09114 R10 2.06531 -0.00002 0.00000 0.00011 0.00011 2.06542 R11 4.08910 0.00001 0.00000 0.00051 0.00032 4.08941 R12 2.63233 0.00010 0.00000 -0.00716 -0.00691 2.62542 R13 2.64028 0.00011 0.00000 -0.00155 -0.00105 2.63922 R14 2.07989 0.00001 0.00000 0.00043 0.00043 2.08032 R15 2.08320 0.00001 0.00000 0.00055 0.00055 2.08375 R16 2.81584 0.00036 0.00000 -0.01142 -0.01144 2.80441 R17 2.63212 0.00004 0.00000 -0.00239 -0.00218 2.62994 R18 2.08317 -0.00001 0.00000 -0.00031 -0.00031 2.08285 R19 2.81718 -0.00012 0.00000 0.00743 0.00759 2.82476 R20 2.07991 0.00000 0.00000 -0.00023 -0.00023 2.07968 R21 2.87833 -0.00008 0.00000 0.00366 0.00384 2.88216 R22 2.12113 -0.00002 0.00000 -0.00255 -0.00255 2.11858 R23 2.12799 -0.00001 0.00000 0.00177 0.00177 2.12976 R24 2.12103 0.00001 0.00000 0.00281 0.00281 2.12384 R25 2.12811 0.00001 0.00000 -0.00180 -0.00180 2.12631 A1 1.90252 0.00006 0.00000 -0.00250 -0.00306 1.89946 A2 2.02844 -0.00005 0.00000 0.00169 0.00198 2.03041 A3 2.35218 -0.00001 0.00000 0.00084 0.00112 2.35330 A4 1.88457 -0.00007 0.00000 0.00330 0.00343 1.88800 A5 1.90231 0.00009 0.00000 -0.00669 -0.00727 1.89504 A6 2.02862 -0.00006 0.00000 0.00220 0.00245 2.03107 A7 2.35221 -0.00003 0.00000 0.00439 0.00464 2.35685 A8 1.86778 -0.00007 0.00000 0.00627 0.00675 1.87453 A9 2.10258 0.00007 0.00000 -0.02221 -0.02209 2.08050 A10 1.74480 0.00001 0.00000 0.03998 0.04092 1.78572 A11 2.20149 0.00000 0.00000 0.00750 0.00685 2.20834 A12 1.87894 0.00000 0.00000 -0.01508 -0.01678 1.86217 A13 1.54730 -0.00001 0.00000 -0.00665 -0.00579 1.54151 A14 1.86753 -0.00001 0.00000 -0.00052 -0.00017 1.86736 A15 2.10331 0.00002 0.00000 0.00156 0.00163 2.10494 A16 1.74715 -0.00001 0.00000 -0.02576 -0.02480 1.72235 A17 2.20215 -0.00001 0.00000 0.00401 0.00357 2.20573 A18 1.87607 0.00004 0.00000 0.01534 0.01394 1.89001 A19 1.54592 -0.00003 0.00000 -0.00153 -0.00122 1.54470 A20 2.06313 -0.00004 0.00000 0.00496 0.00370 2.06683 A21 2.10728 0.00002 0.00000 -0.00358 -0.00297 2.10431 A22 2.10014 0.00002 0.00000 -0.00148 -0.00082 2.09931 A23 1.68928 -0.00002 0.00000 -0.00461 -0.00360 1.68567 A24 1.71085 0.00001 0.00000 0.01443 0.01434 1.72520 A25 1.65625 -0.00002 0.00000 -0.03366 -0.03455 1.62170 A26 2.09389 -0.00001 0.00000 -0.00197 -0.00175 2.09214 A27 2.09231 -0.00002 0.00000 0.02533 0.02332 2.11563 A28 2.02923 0.00004 0.00000 -0.01408 -0.01255 2.01668 A29 1.68915 -0.00004 0.00000 0.00746 0.00824 1.69739 A30 1.71129 0.00001 0.00000 -0.01043 -0.01048 1.70080 A31 1.65316 0.00002 0.00000 0.02189 0.02122 1.67438 A32 2.09386 -0.00002 0.00000 0.00364 0.00398 2.09783 A33 2.09384 0.00002 0.00000 -0.01940 -0.02135 2.07250 A34 2.02881 0.00000 0.00000 0.00837 0.00981 2.03862 A35 2.06341 0.00001 0.00000 -0.00349 -0.00480 2.05861 A36 2.10004 0.00000 0.00000 0.00131 0.00195 2.10200 A37 2.10715 -0.00001 0.00000 0.00325 0.00390 2.11105 A38 1.98159 0.00012 0.00000 -0.00601 -0.01186 1.96973 A39 1.92109 -0.00003 0.00000 0.00848 0.01052 1.93162 A40 1.87590 -0.00003 0.00000 -0.01329 -0.01183 1.86407 A41 1.91915 -0.00006 0.00000 0.00867 0.01068 1.92984 A42 1.90402 -0.00003 0.00000 -0.00092 0.00031 1.90433 A43 1.85739 0.00003 0.00000 0.00302 0.00218 1.85957 A44 1.98218 -0.00008 0.00000 0.00496 -0.00127 1.98091 A45 1.92162 0.00003 0.00000 -0.01103 -0.00930 1.91232 A46 1.87483 0.00005 0.00000 0.01239 0.01433 1.88916 A47 1.91868 0.00002 0.00000 -0.00754 -0.00557 1.91311 A48 1.90386 0.00000 0.00000 0.00580 0.00734 1.91120 A49 1.85796 -0.00002 0.00000 -0.00448 -0.00535 1.85262 D1 -0.01062 0.00001 0.00000 -0.01572 -0.01552 -0.02614 D2 3.12217 0.00001 0.00000 -0.01249 -0.01223 3.10994 D3 0.00635 -0.00001 0.00000 0.01849 0.01832 0.02467 D4 2.68916 -0.00001 0.00000 0.02928 0.02909 2.71825 D5 -1.94747 -0.00004 0.00000 0.01225 0.01304 -1.93443 D6 -3.12412 -0.00001 0.00000 0.01441 0.01416 -3.10996 D7 -0.44131 -0.00001 0.00000 0.02520 0.02493 -0.41638 D8 1.20524 -0.00004 0.00000 0.00816 0.00888 1.21412 D9 0.01079 -0.00001 0.00000 0.00723 0.00706 0.01785 D10 -3.12229 -0.00002 0.00000 0.01800 0.01769 -3.10460 D11 -0.00681 0.00001 0.00000 0.00440 0.00451 -0.00230 D12 -2.68729 0.00000 0.00000 0.01732 0.01727 -2.67002 D13 1.94929 -0.00001 0.00000 0.00596 0.00529 1.95458 D14 3.12403 0.00002 0.00000 -0.00924 -0.00901 3.11502 D15 0.44355 0.00001 0.00000 0.00368 0.00375 0.44730 D16 -1.20306 0.00000 0.00000 -0.00769 -0.00823 -1.21129 D17 0.00027 0.00000 0.00000 -0.01354 -0.01355 -0.01328 D18 -2.64903 0.00000 0.00000 -0.02417 -0.02437 -2.67340 D19 1.86394 0.00000 0.00000 -0.03645 -0.03586 1.82807 D20 2.64707 0.00003 0.00000 -0.03757 -0.03740 2.60967 D21 -0.00223 0.00003 0.00000 -0.04821 -0.04822 -0.05045 D22 -1.77245 0.00004 0.00000 -0.06048 -0.05972 -1.83217 D23 -1.86205 0.00002 0.00000 -0.05505 -0.05551 -1.91756 D24 1.77184 0.00001 0.00000 -0.06569 -0.06633 1.70550 D25 0.00162 0.00002 0.00000 -0.07796 -0.07783 -0.07621 D26 -0.94489 0.00008 0.00000 0.04569 0.04576 -0.89912 D27 1.17845 0.00006 0.00000 0.04581 0.04635 1.22480 D28 -3.05523 0.00010 0.00000 0.02700 0.02875 -3.02648 D29 1.00251 0.00001 0.00000 0.06427 0.06445 1.06696 D30 3.12585 -0.00001 0.00000 0.06439 0.06503 -3.09231 D31 -1.10783 0.00003 0.00000 0.04558 0.04743 -1.06040 D32 -3.05187 0.00000 0.00000 0.06649 0.06615 -2.98571 D33 -0.92853 -0.00001 0.00000 0.06661 0.06674 -0.86179 D34 1.12097 0.00003 0.00000 0.04780 0.04914 1.17011 D35 0.94216 -0.00005 0.00000 0.06078 0.06077 1.00293 D36 -1.18120 -0.00002 0.00000 0.05759 0.05710 -1.12409 D37 3.05346 -0.00002 0.00000 0.04634 0.04460 3.09807 D38 -1.00501 -0.00004 0.00000 0.06704 0.06691 -0.93810 D39 -3.12838 -0.00001 0.00000 0.06385 0.06325 -3.06513 D40 1.10629 -0.00002 0.00000 0.05260 0.05075 1.15703 D41 3.04980 -0.00003 0.00000 0.06009 0.06050 3.11030 D42 0.92643 0.00000 0.00000 0.05690 0.05684 0.98327 D43 -1.12209 -0.00001 0.00000 0.04564 0.04434 -1.07775 D44 -1.15042 0.00001 0.00000 0.00758 0.00811 -1.14231 D45 -2.95426 0.00001 0.00000 -0.00612 -0.00616 -2.96042 D46 0.58869 -0.00002 0.00000 -0.02918 -0.03003 0.55866 D47 1.82159 0.00001 0.00000 0.00684 0.00740 1.82899 D48 0.01775 0.00001 0.00000 -0.00686 -0.00688 0.01088 D49 -2.72248 -0.00003 0.00000 -0.02992 -0.03074 -2.75322 D50 0.00158 -0.00002 0.00000 -0.03460 -0.03471 -0.03313 D51 2.97465 -0.00002 0.00000 -0.02719 -0.02723 2.94742 D52 -2.97115 -0.00001 0.00000 -0.03365 -0.03378 -3.00493 D53 0.00191 -0.00002 0.00000 -0.02624 -0.02630 -0.02439 D54 1.18990 -0.00001 0.00000 0.13534 0.13509 1.32499 D55 -0.97013 -0.00001 0.00000 0.15011 0.15033 -0.81981 D56 -2.98646 -0.00003 0.00000 0.15431 0.15366 -2.83279 D57 -0.56803 0.00002 0.00000 0.15599 0.15639 -0.41164 D58 -2.72806 0.00003 0.00000 0.17076 0.17162 -2.55644 D59 1.53880 0.00000 0.00000 0.17496 0.17496 1.71376 D60 2.96054 0.00000 0.00000 0.13148 0.13153 3.09208 D61 0.80051 0.00001 0.00000 0.14625 0.14677 0.94728 D62 -1.21582 -0.00002 0.00000 0.15045 0.15010 -1.06571 D63 1.14868 0.00001 0.00000 0.00509 0.00461 1.15329 D64 -1.82367 0.00001 0.00000 -0.00215 -0.00270 -1.82638 D65 2.95294 -0.00001 0.00000 -0.00168 -0.00163 2.95131 D66 -0.01941 0.00000 0.00000 -0.00892 -0.00894 -0.02836 D67 -0.58706 0.00000 0.00000 -0.02092 -0.02028 -0.60734 D68 2.72378 0.00001 0.00000 -0.02816 -0.02759 2.69618 D69 -1.19971 0.00004 0.00000 0.12889 0.12870 -1.07100 D70 0.96011 0.00002 0.00000 0.14239 0.14209 1.10220 D71 2.97607 0.00003 0.00000 0.14303 0.14353 3.11960 D72 0.55651 0.00001 0.00000 0.14706 0.14647 0.70298 D73 2.71633 0.00000 0.00000 0.16056 0.15986 2.87619 D74 -1.55090 0.00000 0.00000 0.16121 0.16130 -1.38960 D75 -2.96915 0.00002 0.00000 0.12777 0.12747 -2.84168 D76 -0.80933 0.00000 0.00000 0.14127 0.14086 -0.66848 D77 1.20662 0.00001 0.00000 0.14191 0.14230 1.34892 D78 0.00770 -0.00002 0.00000 -0.20127 -0.20079 -0.19308 D79 2.16934 -0.00002 0.00000 -0.21793 -0.21806 1.95128 D80 -2.08270 -0.00003 0.00000 -0.22426 -0.22345 -2.30615 D81 -2.15317 -0.00002 0.00000 -0.21466 -0.21409 -2.36726 D82 0.00847 -0.00002 0.00000 -0.23132 -0.23136 -0.22290 D83 2.03961 -0.00003 0.00000 -0.23765 -0.23675 1.80286 D84 2.09920 0.00000 0.00000 -0.22268 -0.22303 1.87617 D85 -2.02235 0.00000 0.00000 -0.23934 -0.24030 -2.26265 D86 0.00879 -0.00001 0.00000 -0.24567 -0.24569 -0.23690 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.422850 0.001800 NO RMS Displacement 0.080755 0.001200 NO Predicted change in Energy=-2.938021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774616 -1.094955 0.000495 2 8 0 2.417080 0.053155 0.510989 3 6 0 1.779499 1.190453 -0.027925 4 6 0 0.663125 0.738057 -0.904281 5 6 0 0.651608 -0.666439 -0.878738 6 1 0 0.342032 1.376726 -1.731964 7 1 0 0.278649 -1.326099 -1.666355 8 8 0 2.233566 -2.171562 0.347311 9 8 0 2.245759 2.273329 0.286727 10 6 0 -0.729662 0.821012 1.410873 11 6 0 -1.082311 1.394411 0.195537 12 6 0 -0.999580 -1.309563 0.363428 13 6 0 -0.665883 -0.571597 1.495192 14 1 0 -0.793214 -2.391639 0.326443 15 1 0 -0.975360 2.482181 0.049916 16 6 0 -2.078177 -0.797905 -0.536161 17 6 0 -2.017638 0.713212 -0.733695 18 1 0 -1.728346 0.943656 -1.794980 19 1 0 -3.042919 1.152707 -0.586360 20 1 0 -0.352972 1.444926 2.235933 21 1 0 -0.218319 -1.056878 2.375720 22 1 0 -2.052481 -1.325776 -1.524879 23 1 0 -3.060232 -1.067888 -0.053616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411212 0.000000 3 C 2.285591 1.410810 0.000000 4 C 2.326793 2.355512 1.489615 0.000000 5 C 1.489236 2.359247 2.333253 1.404775 0.000000 6 H 3.341096 3.329940 2.237131 1.093644 2.235701 7 H 2.251607 3.349038 3.357087 2.233677 1.092973 8 O 1.220655 2.238266 3.413229 3.535343 2.504233 9 O 3.413099 2.238039 1.220256 2.506052 3.541450 10 C 3.454201 3.361753 2.915907 2.703086 3.059859 11 C 3.794340 3.760880 2.877758 2.164936 2.899594 12 C 2.806054 3.681350 3.758526 2.926503 2.164025 13 C 2.909305 3.296002 3.377069 3.039560 2.716675 14 H 2.895062 4.039438 4.424456 3.664778 2.552701 15 H 4.512285 4.197786 3.043660 2.576256 3.663773 16 C 3.901315 4.693417 4.369615 3.163768 2.754337 17 C 4.264938 4.653132 3.891545 2.686300 3.008214 18 H 4.432879 4.826494 3.935527 2.560225 3.015973 19 H 5.348367 5.676687 4.854790 3.742695 4.128475 20 H 3.996850 3.547625 3.120455 3.375360 3.894639 21 H 3.100796 3.413902 3.849583 3.841503 3.391270 22 H 4.126345 5.101293 4.822484 3.466852 2.857328 23 H 4.835227 5.619294 5.340764 4.224743 3.823578 6 7 8 9 10 6 H 0.000000 7 H 2.704364 0.000000 8 O 4.526769 2.931102 0.000000 9 O 2.916023 4.543119 4.445321 0.000000 10 C 3.366715 3.885371 4.343660 3.496579 0.000000 11 C 2.396732 3.566514 4.871780 3.443380 1.389313 12 C 3.661521 2.398783 3.346122 4.834793 2.389424 13 C 3.902101 3.384789 3.504900 4.246369 1.396616 14 H 4.441441 2.501102 3.034842 5.567662 3.391335 15 H 2.476418 4.361321 5.660652 3.236558 2.161494 16 C 3.466464 2.666638 4.610704 5.367127 2.868854 17 C 2.646665 3.209607 5.250070 4.653148 2.503932 18 H 2.116125 3.032550 5.476381 4.679215 3.360046 19 H 3.580570 4.282952 6.305855 5.476148 3.074104 20 H 4.028881 4.827563 4.830741 3.352471 1.100858 21 H 4.807233 4.081400 3.371751 4.639597 2.172296 22 H 3.616642 2.335420 4.752963 5.891549 3.870037 23 H 4.513135 3.716951 5.422466 6.279579 3.338297 11 12 13 14 15 11 C 0.000000 12 C 2.710444 0.000000 13 C 2.393262 1.391704 0.000000 14 H 3.799327 1.102199 2.166735 0.000000 15 H 1.102673 3.804760 3.392663 4.885055 0.000000 16 C 2.516621 1.494800 2.484389 2.221532 3.509794 17 C 1.484029 2.516295 2.906186 3.501886 2.197645 18 H 2.140724 3.204188 3.774925 4.061909 2.517477 19 H 2.124562 3.337679 3.599498 4.296134 2.539124 20 H 2.167419 3.392873 2.170938 4.308038 2.498386 21 H 3.392418 2.173370 1.100518 2.512295 4.302025 22 H 3.361618 2.162074 3.407678 2.479760 4.259191 23 H 3.168148 2.116275 2.894481 2.652571 4.118301 16 17 18 19 20 16 C 0.000000 17 C 1.525174 0.000000 18 H 2.177164 1.123886 0.000000 19 H 2.176725 1.125195 1.797934 0.000000 20 H 3.961203 3.482127 4.288494 3.909801 0.000000 21 H 3.464851 4.004901 4.865908 4.651295 2.509321 22 H 1.121102 2.187385 2.308320 2.829251 4.970797 23 H 1.127019 2.172976 2.975328 2.283672 4.345748 21 22 23 21 H 0.000000 22 H 4.318695 0.000000 23 H 3.738752 1.801855 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 -1.446611 1.161298 -0.250430 2 8 0 -2.153628 0.038396 0.229922 3 6 0 -1.495572 -1.123627 -0.225106 4 6 0 -0.299349 -0.714011 -1.012644 5 6 0 -0.261468 0.690238 -1.019430 6 1 0 0.078298 -1.379179 -1.794304 7 1 0 0.190849 1.322833 -1.787428 8 8 0 -1.911532 2.254537 0.030066 9 8 0 -2.008988 -2.189501 0.073798 10 6 0 0.888318 -0.763753 1.415039 11 6 0 1.331886 -1.374071 0.248442 12 6 0 1.290164 1.334346 0.344597 13 6 0 0.845924 0.631475 1.460601 14 1 0 1.109791 2.418725 0.264418 15 1 0 1.215660 -2.463045 0.119929 16 6 0 2.431117 0.780479 -0.446531 17 6 0 2.356945 -0.733796 -0.612746 18 1 0 2.154864 -0.985709 -1.689232 19 1 0 3.356704 -1.188064 -0.367416 20 1 0 0.429809 -1.359605 2.219165 21 1 0 0.334654 1.146976 2.287645 22 1 0 2.500842 1.283537 -1.446001 23 1 0 3.373588 1.044616 0.112175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560737 0.8546993 0.6491444 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 468.3969596084 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.009018 -0.002150 0.005680 Ang= -1.25 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) = -0.506582294408E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044290 0.002250171 0.001436047 2 8 0.000489233 -0.000366953 -0.000265838 3 6 0.000621804 -0.004089428 0.000570059 4 6 0.001489024 0.004205053 -0.002118383 5 6 0.001517767 -0.002316204 -0.000080185 6 1 -0.000674959 -0.000314900 -0.000176713 7 1 -0.000235484 0.000334904 -0.000077088 8 8 -0.000122269 0.000923133 -0.000103102 9 8 -0.000501445 -0.000737724 0.000266404 10 6 0.000696661 0.001357468 0.002476978 11 6 0.001579365 0.004569945 0.000919999 12 6 -0.003168094 -0.000937247 -0.001627031 13 6 0.000492448 -0.001569069 0.000830242 14 1 -0.000473821 0.000152941 -0.000125805 15 1 0.000774197 0.000388615 0.000208001 16 6 0.001986204 0.000487247 0.002426033 17 6 -0.003890707 -0.004634236 -0.004081191 18 1 -0.001556988 -0.000023488 -0.000520626 19 1 -0.000341039 -0.000814848 0.000782932 20 1 0.000103154 -0.000044995 0.000097459 21 1 0.000242300 0.000061368 -0.000084509 22 1 0.000949526 0.000958033 -0.000089234 23 1 0.000067414 0.000160212 -0.000664448 ------------------------------------------------------------------- Cartesian Forces: Max 0.004634236 RMS 0.001615564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006584516 RMS 0.000834783 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 9 18 24 25 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 --- -0.08330 0.00118 0.00413 0.00692 0.00967 Eigenvalues --- 0.01006 0.01198 0.01461 0.01694 0.02067 Eigenvalues --- 0.02211 0.02758 0.02980 0.03033 0.03191 Eigenvalues --- 0.03497 0.03711 0.03834 0.03974 0.04019 Eigenvalues --- 0.04233 0.04411 0.04514 0.04968 0.05556 Eigenvalues --- 0.06522 0.06689 0.06898 0.07004 0.07730 Eigenvalues --- 0.08911 0.09751 0.10327 0.10539 0.11553 Eigenvalues --- 0.13444 0.15027 0.16992 0.17190 0.24388 Eigenvalues --- 0.29578 0.29821 0.31075 0.32170 0.32449 Eigenvalues --- 0.32705 0.33903 0.35230 0.36039 0.36528 Eigenvalues --- 0.36888 0.37093 0.37881 0.40135 0.40942 Eigenvalues --- 0.41111 0.45593 0.48717 0.51950 0.59191 Eigenvalues --- 0.69855 1.18669 1.19544 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D20 D22 1 -0.59356 -0.56727 0.12904 -0.11651 -0.11494 D68 D67 D49 D72 R12 1 -0.11491 -0.11461 0.11357 0.11310 0.11156 RFO step: Lambda0=2.342711679D-05 Lambda=-1.24611988D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03857542 RMS(Int)= 0.00115198 Iteration 2 RMS(Cart)= 0.00134527 RMS(Int)= 0.00025777 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00025777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66681 -0.00167 0.00000 -0.00502 -0.00491 2.66189 R2 2.81425 0.00015 0.00000 -0.00072 -0.00077 2.81348 R3 2.30670 -0.00089 0.00000 -0.00003 -0.00003 2.30668 R4 2.66605 -0.00103 0.00000 -0.00419 -0.00407 2.66197 R5 2.81496 -0.00004 0.00000 -0.00004 -0.00007 2.81490 R6 2.30595 -0.00078 0.00000 0.00058 0.00058 2.30653 R7 2.65464 0.00120 0.00000 0.00922 0.00891 2.66355 R8 2.06669 0.00015 0.00000 -0.00124 -0.00124 2.06545 R9 4.09114 0.00155 0.00000 -0.00040 -0.00049 4.09064 R10 2.06542 -0.00007 0.00000 -0.00017 -0.00017 2.06525 R11 4.08941 0.00104 0.00000 -0.00825 -0.00826 4.08115 R12 2.62542 0.00240 0.00000 0.00842 0.00843 2.63386 R13 2.63922 0.00164 0.00000 0.00100 0.00107 2.64029 R14 2.08032 0.00008 0.00000 -0.00032 -0.00032 2.08000 R15 2.08375 0.00043 0.00000 -0.00054 -0.00054 2.08321 R16 2.80441 0.00658 0.00000 0.01543 0.01538 2.81979 R17 2.62994 0.00105 0.00000 0.00504 0.00510 2.63503 R18 2.08285 -0.00023 0.00000 -0.00008 -0.00008 2.08277 R19 2.82476 -0.00169 0.00000 -0.00968 -0.00955 2.81521 R20 2.07968 0.00000 0.00000 -0.00005 -0.00005 2.07962 R21 2.88216 -0.00137 0.00000 -0.00502 -0.00492 2.87724 R22 2.11858 -0.00035 0.00000 0.00141 0.00141 2.11998 R23 2.12976 -0.00038 0.00000 -0.00109 -0.00109 2.12866 R24 2.12384 0.00009 0.00000 -0.00198 -0.00198 2.12186 R25 2.12631 0.00009 0.00000 0.00092 0.00092 2.12723 A1 1.89946 0.00099 0.00000 0.00383 0.00367 1.90313 A2 2.03041 -0.00084 0.00000 -0.00211 -0.00203 2.02838 A3 2.35330 -0.00016 0.00000 -0.00173 -0.00165 2.35164 A4 1.88800 -0.00080 0.00000 -0.00453 -0.00453 1.88348 A5 1.89504 0.00155 0.00000 0.00981 0.00966 1.90470 A6 2.03107 -0.00094 0.00000 -0.00361 -0.00357 2.02750 A7 2.35685 -0.00060 0.00000 -0.00596 -0.00592 2.35093 A8 1.87453 -0.00140 0.00000 -0.00975 -0.00963 1.86491 A9 2.08050 0.00136 0.00000 0.02138 0.02145 2.10194 A10 1.78572 0.00045 0.00000 -0.01784 -0.01773 1.76799 A11 2.20834 0.00001 0.00000 -0.00507 -0.00532 2.20302 A12 1.86217 -0.00009 0.00000 0.00479 0.00448 1.86665 A13 1.54151 -0.00007 0.00000 0.00095 0.00117 1.54267 A14 1.86736 -0.00034 0.00000 0.00102 0.00109 1.86845 A15 2.10494 0.00062 0.00000 0.00340 0.00345 2.10839 A16 1.72235 0.00001 0.00000 -0.00143 -0.00128 1.72107 A17 2.20573 -0.00026 0.00000 -0.00707 -0.00722 2.19851 A18 1.89001 0.00030 0.00000 -0.00264 -0.00276 1.88725 A19 1.54470 -0.00024 0.00000 0.00910 0.00910 1.55380 A20 2.06683 -0.00043 0.00000 -0.00125 -0.00158 2.06525 A21 2.10431 0.00030 0.00000 0.00103 0.00118 2.10549 A22 2.09931 0.00013 0.00000 0.00025 0.00043 2.09974 A23 1.68567 -0.00038 0.00000 -0.00441 -0.00398 1.68169 A24 1.72520 0.00015 0.00000 -0.00901 -0.00921 1.71599 A25 1.62170 0.00020 0.00000 0.02728 0.02700 1.64869 A26 2.09214 -0.00034 0.00000 0.00008 0.00006 2.09221 A27 2.11563 -0.00088 0.00000 -0.01565 -0.01613 2.09950 A28 2.01668 0.00124 0.00000 0.01058 0.01100 2.02768 A29 1.69739 -0.00042 0.00000 -0.00314 -0.00290 1.69449 A30 1.70080 0.00006 0.00000 0.00407 0.00394 1.70475 A31 1.67438 0.00039 0.00000 -0.00590 -0.00594 1.66844 A32 2.09783 -0.00015 0.00000 -0.00155 -0.00145 2.09638 A33 2.07250 0.00030 0.00000 0.00932 0.00881 2.08131 A34 2.03862 -0.00016 0.00000 -0.00577 -0.00538 2.03324 A35 2.05861 0.00020 0.00000 0.00254 0.00224 2.06085 A36 2.10200 -0.00014 0.00000 -0.00112 -0.00099 2.10100 A37 2.11105 -0.00006 0.00000 -0.00254 -0.00239 2.10866 A38 1.96973 0.00211 0.00000 0.01141 0.01007 1.97980 A39 1.93162 -0.00030 0.00000 -0.00475 -0.00422 1.92739 A40 1.86407 -0.00060 0.00000 0.00601 0.00630 1.87037 A41 1.92984 -0.00133 0.00000 -0.01146 -0.01094 1.91890 A42 1.90433 -0.00049 0.00000 -0.00215 -0.00197 1.90236 A43 1.85957 0.00054 0.00000 0.00104 0.00083 1.86040 A44 1.98091 -0.00124 0.00000 0.00300 0.00138 1.98228 A45 1.91232 0.00097 0.00000 0.00643 0.00683 1.91916 A46 1.88916 0.00073 0.00000 -0.00845 -0.00792 1.88124 A47 1.91311 -0.00011 0.00000 0.00262 0.00321 1.91633 A48 1.91120 0.00002 0.00000 -0.00716 -0.00686 1.90434 A49 1.85262 -0.00029 0.00000 0.00344 0.00323 1.85584 D1 -0.02614 0.00016 0.00000 0.01340 0.01337 -0.01277 D2 3.10994 -0.00002 0.00000 0.01180 0.01176 3.12170 D3 0.02467 -0.00013 0.00000 -0.01006 -0.01008 0.01459 D4 2.71825 -0.00020 0.00000 -0.01742 -0.01750 2.70075 D5 -1.93443 -0.00036 0.00000 -0.00693 -0.00690 -1.94133 D6 -3.10996 0.00010 0.00000 -0.00805 -0.00805 -3.11801 D7 -0.41638 0.00003 0.00000 -0.01540 -0.01548 -0.43185 D8 1.21412 -0.00013 0.00000 -0.00491 -0.00487 1.20925 D9 0.01785 -0.00012 0.00000 -0.01151 -0.01151 0.00634 D10 -3.10460 -0.00032 0.00000 -0.02202 -0.02206 -3.12666 D11 -0.00230 0.00003 0.00000 0.00513 0.00512 0.00282 D12 -2.67002 0.00016 0.00000 -0.00422 -0.00427 -2.67429 D13 1.95458 -0.00038 0.00000 -0.00073 -0.00069 1.95389 D14 3.11502 0.00028 0.00000 0.01855 0.01854 3.13356 D15 0.44730 0.00041 0.00000 0.00920 0.00915 0.45645 D16 -1.21129 -0.00013 0.00000 0.01270 0.01273 -1.19856 D17 -0.01328 0.00008 0.00000 0.00298 0.00299 -0.01029 D18 -2.67340 -0.00014 0.00000 0.00721 0.00717 -2.66623 D19 1.82807 0.00006 0.00000 0.00072 0.00087 1.82895 D20 2.60967 0.00036 0.00000 0.02235 0.02237 2.63203 D21 -0.05045 0.00014 0.00000 0.02658 0.02655 -0.02390 D22 -1.83217 0.00034 0.00000 0.02009 0.02025 -1.81191 D23 -1.91756 0.00019 0.00000 0.02524 0.02514 -1.89242 D24 1.70550 -0.00002 0.00000 0.02946 0.02933 1.73483 D25 -0.07621 0.00018 0.00000 0.02297 0.02303 -0.05318 D26 -0.89912 0.00140 0.00000 -0.00112 -0.00108 -0.90021 D27 1.22480 0.00098 0.00000 -0.00424 -0.00408 1.22072 D28 -3.02648 0.00231 0.00000 0.01078 0.01124 -3.01524 D29 1.06696 0.00002 0.00000 -0.01759 -0.01742 1.04953 D30 -3.09231 -0.00040 0.00000 -0.02071 -0.02042 -3.11273 D31 -1.06040 0.00092 0.00000 -0.00569 -0.00510 -1.06550 D32 -2.98571 -0.00002 0.00000 -0.02170 -0.02177 -3.00749 D33 -0.86179 -0.00043 0.00000 -0.02483 -0.02477 -0.88657 D34 1.17011 0.00089 0.00000 -0.00980 -0.00945 1.16066 D35 1.00293 -0.00079 0.00000 -0.02072 -0.02070 0.98223 D36 -1.12409 -0.00056 0.00000 -0.01933 -0.01943 -1.14352 D37 3.09807 -0.00049 0.00000 -0.01298 -0.01343 3.08464 D38 -0.93810 -0.00051 0.00000 -0.02047 -0.02056 -0.95866 D39 -3.06513 -0.00028 0.00000 -0.01908 -0.01929 -3.08441 D40 1.15703 -0.00021 0.00000 -0.01272 -0.01329 1.14375 D41 3.11030 -0.00020 0.00000 -0.01589 -0.01579 3.09451 D42 0.98327 0.00004 0.00000 -0.01449 -0.01452 0.96875 D43 -1.07775 0.00011 0.00000 -0.00814 -0.00852 -1.08627 D44 -1.14231 -0.00013 0.00000 -0.00797 -0.00787 -1.15018 D45 -2.96042 0.00001 0.00000 0.00540 0.00546 -2.95497 D46 0.55866 -0.00030 0.00000 0.01855 0.01831 0.57698 D47 1.82899 -0.00010 0.00000 -0.00774 -0.00767 1.82131 D48 0.01088 0.00004 0.00000 0.00563 0.00566 0.01653 D49 -2.75322 -0.00027 0.00000 0.01878 0.01851 -2.73471 D50 -0.03313 -0.00004 0.00000 0.01797 0.01784 -0.01528 D51 2.94742 -0.00005 0.00000 0.00999 0.00991 2.95733 D52 -3.00493 -0.00009 0.00000 0.01766 0.01757 -2.98736 D53 -0.02439 -0.00010 0.00000 0.00968 0.00963 -0.01475 D54 1.32499 -0.00076 0.00000 -0.07200 -0.07191 1.25308 D55 -0.81981 -0.00047 0.00000 -0.08232 -0.08224 -0.90205 D56 -2.83279 -0.00103 0.00000 -0.08519 -0.08533 -2.91812 D57 -0.41164 -0.00030 0.00000 -0.08140 -0.08113 -0.49277 D58 -2.55644 -0.00001 0.00000 -0.09173 -0.09146 -2.64790 D59 1.71376 -0.00057 0.00000 -0.09460 -0.09454 1.61922 D60 3.09208 -0.00031 0.00000 -0.06694 -0.06676 3.02532 D61 0.94728 -0.00001 0.00000 -0.07727 -0.07709 0.87019 D62 -1.06571 -0.00058 0.00000 -0.08014 -0.08017 -1.14589 D63 1.15329 0.00025 0.00000 -0.00345 -0.00348 1.14981 D64 -1.82638 0.00027 0.00000 0.00443 0.00436 -1.82202 D65 2.95131 0.00001 0.00000 -0.00100 -0.00100 2.95031 D66 -0.02836 0.00004 0.00000 0.00688 0.00684 -0.02152 D67 -0.60734 -0.00003 0.00000 0.00305 0.00311 -0.60423 D68 2.69618 -0.00001 0.00000 0.01093 0.01094 2.70712 D69 -1.07100 0.00034 0.00000 -0.06036 -0.06058 -1.13158 D70 1.10220 -0.00007 0.00000 -0.07059 -0.07075 1.03145 D71 3.11960 0.00008 0.00000 -0.06842 -0.06841 3.05119 D72 0.70298 0.00014 0.00000 -0.06539 -0.06553 0.63746 D73 2.87619 -0.00027 0.00000 -0.07562 -0.07570 2.80049 D74 -1.38960 -0.00011 0.00000 -0.07344 -0.07336 -1.46296 D75 -2.84168 0.00010 0.00000 -0.06063 -0.06080 -2.90248 D76 -0.66848 -0.00031 0.00000 -0.07086 -0.07097 -0.73945 D77 1.34892 -0.00015 0.00000 -0.06869 -0.06863 1.28029 D78 -0.19308 0.00034 0.00000 0.09796 0.09812 -0.09496 D79 1.95128 0.00064 0.00000 0.11039 0.11043 2.06172 D80 -2.30615 0.00023 0.00000 0.11194 0.11222 -2.19393 D81 -2.36726 0.00019 0.00000 0.10453 0.10465 -2.26261 D82 -0.22290 0.00048 0.00000 0.11696 0.11696 -0.10593 D83 1.80286 0.00008 0.00000 0.11851 0.11875 1.92161 D84 1.87617 0.00058 0.00000 0.11117 0.11106 1.98723 D85 -2.26265 0.00088 0.00000 0.12360 0.12337 -2.13928 D86 -0.23690 0.00048 0.00000 0.12515 0.12516 -0.11174 Item Value Threshold Converged? Maximum Force 0.006585 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.222131 0.001800 NO RMS Displacement 0.038469 0.001200 NO Predicted change in Energy=-7.574570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.769946 -1.095554 0.030142 2 8 0 2.412619 0.056660 0.523667 3 6 0 1.774867 1.181497 -0.035194 4 6 0 0.667425 0.725042 -0.920669 5 6 0 0.659775 -0.683600 -0.872310 6 1 0 0.337558 1.344347 -1.758689 7 1 0 0.302378 -1.350947 -1.660538 8 8 0 2.220165 -2.166452 0.404897 9 8 0 2.227095 2.269789 0.282438 10 6 0 -0.707879 0.828510 1.401845 11 6 0 -1.066024 1.403877 0.183939 12 6 0 -1.003638 -1.304854 0.356998 13 6 0 -0.666007 -0.565268 1.489858 14 1 0 -0.811478 -2.389724 0.327347 15 1 0 -0.938574 2.488030 0.030246 16 6 0 -2.060667 -0.791826 -0.558882 17 6 0 -2.047510 0.723131 -0.710397 18 1 0 -1.844876 0.996567 -1.780415 19 1 0 -3.070268 1.126572 -0.468813 20 1 0 -0.312204 1.448873 2.220445 21 1 0 -0.224820 -1.054229 2.371532 22 1 0 -1.975599 -1.277931 -1.566357 23 1 0 -3.053442 -1.108986 -0.131478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408613 0.000000 3 C 2.277993 1.408655 0.000000 4 C 2.331129 2.361893 1.489579 0.000000 5 C 1.488827 2.359914 2.328686 1.409492 0.000000 6 H 3.347352 3.342628 2.250069 1.092991 2.236528 7 H 2.253305 3.347421 3.350110 2.233920 1.092881 8 O 1.220640 2.234586 3.405985 3.539614 2.502984 9 O 3.405608 2.233953 1.220565 2.503254 3.537292 10 C 3.423917 3.332334 2.890279 2.701155 3.054298 11 C 3.783323 3.745846 2.857996 2.164676 2.907164 12 C 2.800609 3.681346 3.749113 2.923245 2.159652 13 C 2.888917 3.286070 3.366726 3.041970 2.711372 14 H 2.902922 4.051930 4.424278 3.666942 2.552375 15 H 4.492010 4.169594 3.012321 2.567411 3.664501 16 C 3.887519 4.679971 4.345063 3.142334 2.740576 17 C 4.292899 4.675451 3.908525 2.723066 3.055241 18 H 4.552146 4.931377 4.022752 2.669185 3.149745 19 H 5.349250 5.673780 4.864810 3.786258 4.165664 20 H 3.950554 3.498852 3.084682 3.369005 3.880375 21 H 3.076184 3.406577 3.845719 3.847141 3.382659 22 H 4.075682 5.040415 4.739119 3.378519 2.789288 23 H 4.826115 5.627235 5.344919 4.222716 3.810219 6 7 8 9 10 6 H 0.000000 7 H 2.697310 0.000000 8 O 4.533324 2.934106 0.000000 9 O 2.931381 4.537557 4.437936 0.000000 10 C 3.368679 3.892151 4.305478 3.456072 0.000000 11 C 2.397371 3.586596 4.857480 3.406486 1.393776 12 C 3.645984 2.403799 3.337297 4.818845 2.393829 13 C 3.899593 3.388223 3.474323 4.226755 1.397182 14 H 4.428895 2.504279 3.040843 5.562913 3.394452 15 H 2.477259 4.374524 5.637571 3.183189 2.165298 16 C 3.428447 2.666504 4.598260 5.335373 2.880968 17 C 2.678315 3.275140 5.273199 4.652969 2.503454 18 H 2.210077 3.183692 5.595073 4.738925 3.383458 19 H 3.650272 4.351212 6.292540 5.471141 3.028050 20 H 4.033189 4.824803 4.772806 3.298153 1.100688 21 H 4.809174 4.077201 3.329061 4.628747 2.172175 22 H 3.502004 2.281092 4.720143 5.802327 3.854145 23 H 4.490605 3.695686 5.405263 6.282637 3.406851 11 12 13 14 15 11 C 0.000000 12 C 2.714970 0.000000 13 C 2.396450 1.394400 0.000000 14 H 3.804834 1.102156 2.168232 0.000000 15 H 1.102386 3.807489 3.395201 4.888446 0.000000 16 C 2.522341 1.489747 2.488723 2.213403 3.516194 17 C 1.492167 2.518278 2.899939 3.506359 2.212049 18 H 2.152022 3.251578 3.811004 4.120381 2.514824 19 H 2.126023 3.296173 3.532589 4.254449 2.578129 20 H 2.172010 3.396104 2.171566 4.309051 2.503829 21 H 3.396391 2.174331 1.100490 2.511256 4.305655 22 H 3.329107 2.155163 3.400495 2.485432 4.219838 23 H 3.219285 2.116288 2.936700 2.622445 4.175805 16 17 18 19 20 16 C 0.000000 17 C 1.522572 0.000000 18 H 2.176478 1.122839 0.000000 19 H 2.169713 1.125683 1.799663 0.000000 20 H 3.975237 3.482502 4.308195 3.865605 0.000000 21 H 3.467927 3.997436 4.906018 4.573842 2.509179 22 H 1.121846 2.177634 2.288286 2.860863 4.954009 23 H 1.126440 2.168801 2.934788 2.260928 4.425898 21 22 23 21 H 0.000000 22 H 4.315349 0.000000 23 H 3.777454 1.802544 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 -1.452148 1.150051 -0.247845 2 8 0 -2.153626 0.021612 0.219858 3 6 0 -1.480711 -1.127745 -0.238917 4 6 0 -0.288663 -0.712494 -1.029758 5 6 0 -0.267158 0.696831 -1.026945 6 1 0 0.110777 -1.362997 -1.812013 7 1 0 0.171841 1.333591 -1.799088 8 8 0 -1.921694 2.237421 0.047309 9 8 0 -1.975154 -2.200136 0.069763 10 6 0 0.859537 -0.751153 1.414906 11 6 0 1.323600 -1.370855 0.255929 12 6 0 1.280640 1.342661 0.333688 13 6 0 0.827803 0.645150 1.452960 14 1 0 1.106375 2.427770 0.250506 15 1 0 1.197048 -2.458258 0.126344 16 6 0 2.412675 0.788505 -0.460512 17 6 0 2.394043 -0.730498 -0.563008 18 1 0 2.289866 -1.037882 -1.637918 19 1 0 3.384020 -1.135708 -0.212419 20 1 0 0.380180 -1.339551 2.212100 21 1 0 0.311719 1.167971 2.272345 22 1 0 2.429570 1.241135 -1.486855 23 1 0 3.364689 1.110023 0.048569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585039 0.8583835 0.6512277 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 468.6638612366 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001484 0.002651 -0.003437 Ang= 0.53 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) = -0.513481783112E-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 -0.000026911 -0.000325506 -0.000272155 2 8 -0.000121519 0.000060926 -0.000100978 3 6 -0.000049700 0.000861022 -0.000129373 4 6 -0.000385410 -0.000953379 0.000564514 5 6 -0.000412182 0.000360205 0.000087826 6 1 0.000048287 -0.000019262 0.000079863 7 1 0.000085141 -0.000065436 0.000096242 8 8 -0.000003564 -0.000155209 0.000061326 9 8 0.000052322 0.000127131 -0.000002228 10 6 -0.000333792 -0.000018676 -0.000453936 11 6 0.000010284 -0.001077105 -0.000222011 12 6 0.000394267 0.000229541 0.000702874 13 6 0.000152227 0.000145853 -0.000601609 14 1 -0.000088600 -0.000078055 0.000149443 15 1 0.000013539 -0.000137427 -0.000130697 16 6 -0.000170612 0.000254469 -0.000284337 17 6 0.000610629 0.000771078 0.000370341 18 1 -0.000088067 0.000283089 0.000062677 19 1 0.000094882 0.000018019 0.000359315 20 1 0.000013212 0.000008542 -0.000025350 21 1 -0.000027145 -0.000006862 -0.000000279 22 1 0.000361410 -0.000066111 0.000010941 23 1 -0.000128699 -0.000216847 -0.000322408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077105 RMS 0.000324201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191210 RMS 0.000175730 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 10 17 25 29 30 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 --- -0.08353 0.00078 0.00381 0.00642 0.00858 Eigenvalues --- 0.00993 0.01213 0.01453 0.01669 0.02046 Eigenvalues --- 0.02212 0.02761 0.02899 0.03043 0.03182 Eigenvalues --- 0.03485 0.03715 0.03836 0.03976 0.04036 Eigenvalues --- 0.04267 0.04414 0.04473 0.04938 0.05587 Eigenvalues --- 0.06528 0.06654 0.06929 0.07031 0.07722 Eigenvalues --- 0.08936 0.09731 0.10320 0.10524 0.11528 Eigenvalues --- 0.13432 0.15015 0.16993 0.17103 0.24433 Eigenvalues --- 0.29602 0.29846 0.31059 0.32164 0.32448 Eigenvalues --- 0.32694 0.33911 0.35230 0.36061 0.36512 Eigenvalues --- 0.36889 0.37100 0.37938 0.40134 0.41041 Eigenvalues --- 0.41125 0.45585 0.48717 0.51916 0.59249 Eigenvalues --- 0.69831 1.18669 1.19543 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D67 D68 1 -0.58989 -0.56831 0.12994 -0.11672 -0.11662 D20 D22 D72 D49 R12 1 -0.11439 -0.11395 0.11339 0.11336 0.11073 RFO step: Lambda0=1.586550674D-06 Lambda=-4.23006366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05243863 RMS(Int)= 0.00149109 Iteration 2 RMS(Cart)= 0.00194906 RMS(Int)= 0.00036097 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00036096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66189 0.00025 0.00000 0.00203 0.00221 2.66410 R2 2.81348 -0.00011 0.00000 0.00088 0.00079 2.81427 R3 2.30668 0.00015 0.00000 -0.00024 -0.00024 2.30643 R4 2.66197 0.00011 0.00000 0.00077 0.00097 2.66294 R5 2.81490 0.00000 0.00000 0.00042 0.00037 2.81527 R6 2.30653 0.00013 0.00000 -0.00023 -0.00023 2.30630 R7 2.66355 -0.00031 0.00000 -0.00694 -0.00736 2.65619 R8 2.06545 -0.00009 0.00000 0.00047 0.00047 2.06592 R9 4.09064 -0.00052 0.00000 -0.01115 -0.01116 4.07949 R10 2.06525 -0.00006 0.00000 -0.00038 -0.00038 2.06487 R11 4.08115 -0.00040 0.00000 0.01661 0.01650 4.09765 R12 2.63386 -0.00058 0.00000 -0.00573 -0.00554 2.62832 R13 2.64029 -0.00023 0.00000 0.00150 0.00176 2.64205 R14 2.08000 -0.00001 0.00000 -0.00009 -0.00009 2.07991 R15 2.08321 -0.00012 0.00000 0.00013 0.00013 2.08334 R16 2.81979 -0.00119 0.00000 -0.00795 -0.00786 2.81193 R17 2.63503 -0.00051 0.00000 -0.00756 -0.00751 2.62752 R18 2.08277 0.00006 0.00000 0.00056 0.00056 2.08334 R19 2.81521 0.00025 0.00000 0.00382 0.00368 2.81889 R20 2.07962 -0.00001 0.00000 0.00038 0.00038 2.08000 R21 2.87724 0.00012 0.00000 0.00188 0.00181 2.87905 R22 2.11998 0.00005 0.00000 0.00124 0.00124 2.12122 R23 2.12866 0.00005 0.00000 -0.00078 -0.00078 2.12789 R24 2.12186 -0.00001 0.00000 -0.00083 -0.00083 2.12103 R25 2.12723 0.00000 0.00000 0.00098 0.00098 2.12821 A1 1.90313 -0.00018 0.00000 -0.00126 -0.00151 1.90162 A2 2.02838 0.00014 0.00000 -0.00015 -0.00002 2.02836 A3 2.35164 0.00004 0.00000 0.00142 0.00155 2.35319 A4 1.88348 0.00018 0.00000 0.00258 0.00261 1.88608 A5 1.90470 -0.00035 0.00000 -0.00590 -0.00610 1.89861 A6 2.02750 0.00020 0.00000 0.00280 0.00290 2.03040 A7 2.35093 0.00015 0.00000 0.00312 0.00322 2.35415 A8 1.86491 0.00030 0.00000 0.00654 0.00667 1.87157 A9 2.10194 -0.00027 0.00000 -0.00524 -0.00525 2.09669 A10 1.76799 -0.00010 0.00000 -0.02635 -0.02588 1.74211 A11 2.20302 -0.00001 0.00000 -0.00139 -0.00147 2.20155 A12 1.86665 0.00003 0.00000 0.01822 0.01746 1.88411 A13 1.54267 -0.00002 0.00000 0.00504 0.00519 1.54786 A14 1.86845 0.00004 0.00000 -0.00169 -0.00156 1.86689 A15 2.10839 -0.00011 0.00000 -0.00681 -0.00679 2.10159 A16 1.72107 0.00002 0.00000 0.03152 0.03201 1.75308 A17 2.19851 0.00007 0.00000 0.00506 0.00493 2.20344 A18 1.88725 -0.00006 0.00000 -0.01475 -0.01561 1.87165 A19 1.55380 0.00002 0.00000 -0.00736 -0.00698 1.54682 A20 2.06525 0.00004 0.00000 -0.00258 -0.00299 2.06226 A21 2.10549 -0.00003 0.00000 0.00260 0.00281 2.10830 A22 2.09974 -0.00001 0.00000 0.00018 0.00038 2.10011 A23 1.68169 0.00004 0.00000 0.01082 0.01085 1.69255 A24 1.71599 -0.00001 0.00000 -0.00428 -0.00411 1.71188 A25 1.64869 -0.00003 0.00000 -0.00006 -0.00036 1.64833 A26 2.09221 0.00005 0.00000 0.00554 0.00566 2.09787 A27 2.09950 0.00024 0.00000 -0.00270 -0.00320 2.09630 A28 2.02768 -0.00029 0.00000 -0.00549 -0.00513 2.02255 A29 1.69449 0.00006 0.00000 -0.00420 -0.00393 1.69056 A30 1.70475 0.00004 0.00000 0.00710 0.00720 1.71195 A31 1.66844 -0.00020 0.00000 -0.02739 -0.02775 1.64069 A32 2.09638 0.00000 0.00000 0.00043 0.00052 2.09690 A33 2.08131 0.00000 0.00000 0.01760 0.01686 2.09817 A34 2.03324 0.00004 0.00000 -0.00831 -0.00795 2.02529 A35 2.06085 -0.00001 0.00000 0.00439 0.00384 2.06468 A36 2.10100 0.00003 0.00000 -0.00209 -0.00182 2.09919 A37 2.10866 -0.00001 0.00000 -0.00122 -0.00096 2.10770 A38 1.97980 -0.00026 0.00000 0.00375 0.00163 1.98143 A39 1.92739 -0.00008 0.00000 -0.01020 -0.00957 1.91783 A40 1.87037 0.00013 0.00000 0.00585 0.00649 1.87686 A41 1.91890 0.00025 0.00000 0.00219 0.00277 1.92167 A42 1.90236 0.00003 0.00000 0.00209 0.00273 1.90510 A43 1.86040 -0.00007 0.00000 -0.00391 -0.00422 1.85619 A44 1.98228 0.00010 0.00000 0.00136 -0.00050 1.98178 A45 1.91916 -0.00023 0.00000 -0.00204 -0.00141 1.91775 A46 1.88124 -0.00009 0.00000 -0.00836 -0.00786 1.87338 A47 1.91633 0.00018 0.00000 0.00545 0.00591 1.92224 A48 1.90434 -0.00001 0.00000 -0.00080 -0.00018 1.90416 A49 1.85584 0.00005 0.00000 0.00435 0.00406 1.85990 D1 -0.01277 0.00000 0.00000 0.01558 0.01575 0.00298 D2 3.12170 0.00004 0.00000 0.01761 0.01787 3.13957 D3 0.01459 0.00001 0.00000 -0.01749 -0.01757 -0.00297 D4 2.70075 0.00004 0.00000 -0.02255 -0.02252 2.67823 D5 -1.94133 0.00005 0.00000 -0.01338 -0.01282 -1.95414 D6 -3.11801 -0.00004 0.00000 -0.02005 -0.02023 -3.13824 D7 -0.43185 -0.00001 0.00000 -0.02510 -0.02518 -0.45703 D8 1.20925 0.00000 0.00000 -0.01593 -0.01547 1.19378 D9 0.00634 -0.00001 0.00000 -0.00805 -0.00822 -0.00189 D10 -3.12666 0.00002 0.00000 -0.00952 -0.00977 -3.13643 D11 0.00282 0.00001 0.00000 -0.00290 -0.00281 0.00002 D12 -2.67429 -0.00004 0.00000 -0.00271 -0.00266 -2.67695 D13 1.95389 0.00011 0.00000 0.00860 0.00798 1.96186 D14 3.13356 -0.00003 0.00000 -0.00106 -0.00087 3.13269 D15 0.45645 -0.00008 0.00000 -0.00087 -0.00072 0.45572 D16 -1.19856 0.00007 0.00000 0.01044 0.00991 -1.18865 D17 -0.01029 -0.00001 0.00000 0.01203 0.01204 0.00175 D18 -2.66623 0.00002 0.00000 0.02155 0.02148 -2.64475 D19 1.82895 0.00000 0.00000 0.04087 0.04105 1.87000 D20 2.63203 -0.00004 0.00000 0.01070 0.01079 2.64283 D21 -0.02390 -0.00001 0.00000 0.02023 0.02023 -0.00367 D22 -1.81191 -0.00002 0.00000 0.03954 0.03981 -1.77211 D23 -1.89242 -0.00004 0.00000 0.03136 0.03111 -1.86131 D24 1.73483 -0.00001 0.00000 0.04089 0.04055 1.77537 D25 -0.05318 -0.00002 0.00000 0.06020 0.06012 0.00694 D26 -0.90021 -0.00031 0.00000 -0.05493 -0.05493 -0.95514 D27 1.22072 -0.00025 0.00000 -0.04755 -0.04738 1.17334 D28 -3.01524 -0.00055 0.00000 -0.05389 -0.05336 -3.06860 D29 1.04953 -0.00001 0.00000 -0.05236 -0.05260 0.99693 D30 -3.11273 0.00005 0.00000 -0.04498 -0.04504 3.12541 D31 -1.06550 -0.00025 0.00000 -0.05132 -0.05103 -1.11653 D32 -3.00749 -0.00002 0.00000 -0.04839 -0.04854 -3.05602 D33 -0.88657 0.00004 0.00000 -0.04101 -0.04098 -0.92755 D34 1.16066 -0.00026 0.00000 -0.04735 -0.04696 1.11370 D35 0.98223 0.00009 0.00000 -0.04242 -0.04246 0.93977 D36 -1.14352 0.00007 0.00000 -0.04351 -0.04371 -1.18723 D37 3.08464 0.00006 0.00000 -0.03070 -0.03123 3.05340 D38 -0.95866 0.00005 0.00000 -0.04924 -0.04906 -1.00772 D39 -3.08441 0.00003 0.00000 -0.05032 -0.05031 -3.13473 D40 1.14375 0.00002 0.00000 -0.03751 -0.03784 1.10591 D41 3.09451 -0.00001 0.00000 -0.04831 -0.04820 3.04631 D42 0.96875 -0.00004 0.00000 -0.04940 -0.04945 0.91930 D43 -1.08627 -0.00004 0.00000 -0.03659 -0.03698 -1.12325 D44 -1.15018 0.00000 0.00000 0.00090 0.00114 -1.14904 D45 -2.95497 -0.00002 0.00000 -0.00211 -0.00222 -2.95718 D46 0.57698 0.00003 0.00000 0.00686 0.00664 0.58362 D47 1.82131 0.00001 0.00000 0.00220 0.00248 1.82380 D48 0.01653 -0.00001 0.00000 -0.00082 -0.00088 0.01565 D49 -2.73471 0.00004 0.00000 0.00816 0.00798 -2.72673 D50 -0.01528 0.00002 0.00000 0.01873 0.01881 0.00353 D51 2.95733 0.00005 0.00000 0.02577 0.02585 2.98317 D52 -2.98736 0.00002 0.00000 0.01719 0.01723 -2.97013 D53 -0.01475 0.00005 0.00000 0.02424 0.02427 0.00951 D54 1.25308 0.00004 0.00000 -0.06587 -0.06617 1.18691 D55 -0.90205 -0.00008 0.00000 -0.07244 -0.07247 -0.97452 D56 -2.91812 0.00003 0.00000 -0.07188 -0.07220 -2.99032 D57 -0.49277 -0.00002 0.00000 -0.07803 -0.07807 -0.57084 D58 -2.64790 -0.00015 0.00000 -0.08459 -0.08438 -2.73227 D59 1.61922 -0.00004 0.00000 -0.08404 -0.08410 1.53512 D60 3.02532 -0.00004 0.00000 -0.07173 -0.07190 2.95342 D61 0.87019 -0.00016 0.00000 -0.07829 -0.07820 0.79198 D62 -1.14589 -0.00005 0.00000 -0.07774 -0.07792 -1.22381 D63 1.14981 -0.00004 0.00000 -0.00353 -0.00383 1.14598 D64 -1.82202 -0.00008 0.00000 -0.01052 -0.01082 -1.83284 D65 2.95031 0.00004 0.00000 0.00237 0.00239 2.95270 D66 -0.02152 0.00001 0.00000 -0.00462 -0.00460 -0.02612 D67 -0.60423 0.00016 0.00000 0.02693 0.02735 -0.57689 D68 2.70712 0.00013 0.00000 0.01994 0.02036 2.72748 D69 -1.13158 -0.00017 0.00000 -0.08099 -0.08053 -1.21211 D70 1.03145 -0.00009 0.00000 -0.08322 -0.08305 0.94839 D71 3.05119 -0.00014 0.00000 -0.08990 -0.08944 2.96175 D72 0.63746 -0.00022 0.00000 -0.09833 -0.09842 0.53904 D73 2.80049 -0.00014 0.00000 -0.10056 -0.10095 2.69954 D74 -1.46296 -0.00020 0.00000 -0.10724 -0.10733 -1.57029 D75 -2.90248 -0.00012 0.00000 -0.07290 -0.07278 -2.97526 D76 -0.73945 -0.00003 0.00000 -0.07512 -0.07530 -0.81476 D77 1.28029 -0.00009 0.00000 -0.08181 -0.08169 1.19860 D78 -0.09496 0.00011 0.00000 0.11538 0.11528 0.02032 D79 2.06172 0.00001 0.00000 0.11785 0.11759 2.17931 D80 -2.19393 0.00016 0.00000 0.12569 0.12573 -2.06820 D81 -2.26261 0.00020 0.00000 0.12434 0.12452 -2.13809 D82 -0.10593 0.00010 0.00000 0.12681 0.12683 0.02090 D83 1.92161 0.00026 0.00000 0.13466 0.13497 2.05657 D84 1.98723 0.00013 0.00000 0.12660 0.12645 2.11368 D85 -2.13928 0.00003 0.00000 0.12908 0.12876 -2.01052 D86 -0.11174 0.00018 0.00000 0.13692 0.13690 0.02516 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.254306 0.001800 NO RMS Displacement 0.052426 0.001200 NO Predicted change in Energy=-2.799471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787044 -1.082468 0.058698 2 8 0 2.423225 0.096367 0.498132 3 6 0 1.758538 1.194433 -0.083411 4 6 0 0.647457 0.686032 -0.935736 5 6 0 0.665226 -0.716833 -0.849977 6 1 0 0.293956 1.275587 -1.785813 7 1 0 0.325721 -1.415450 -1.618499 8 8 0 2.249519 -2.132242 0.475519 9 8 0 2.194120 2.300087 0.194577 10 6 0 -0.692233 0.817034 1.412055 11 6 0 -1.043903 1.400668 0.199559 12 6 0 -1.031980 -1.307978 0.363255 13 6 0 -0.688514 -0.578548 1.496060 14 1 0 -0.869617 -2.398081 0.336440 15 1 0 -0.892719 2.480926 0.039584 16 6 0 -2.038895 -0.772023 -0.598005 17 6 0 -2.054606 0.749370 -0.677062 18 1 0 -1.910114 1.082608 -1.739066 19 1 0 -3.067349 1.124538 -0.357800 20 1 0 -0.274233 1.424120 2.229449 21 1 0 -0.275448 -1.079873 2.384635 22 1 0 -1.864621 -1.209539 -1.616934 23 1 0 -3.051733 -1.135211 -0.266051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409780 0.000000 3 C 2.281509 1.409166 0.000000 4 C 2.327048 2.357337 1.489776 0.000000 5 C 1.489247 2.359927 2.331500 1.405596 0.000000 6 H 3.345438 3.337776 2.247167 1.093238 2.232346 7 H 2.249296 3.341443 3.349769 2.232914 1.092682 8 O 1.220511 2.235482 3.408846 3.535663 2.504059 9 O 3.409670 2.236295 1.220442 2.504984 3.539833 10 C 3.403894 3.325763 2.895709 2.706299 3.051596 11 C 3.768297 3.716359 2.824231 2.158771 2.916583 12 C 2.844381 3.732133 3.774727 2.912724 2.168384 13 C 2.906602 3.336809 3.409730 3.049199 2.712126 14 H 2.977554 4.134154 4.470977 3.664928 2.567085 15 H 4.458618 4.109973 2.949468 2.558327 3.666630 16 C 3.894283 4.676123 4.307233 3.075137 2.716395 17 C 4.319173 4.675304 3.884659 2.715155 3.094695 18 H 4.646342 4.975496 4.026501 2.709941 3.265095 19 H 5.348783 5.651209 4.834187 3.784981 4.191063 20 H 3.904357 3.469390 3.087756 3.378265 3.866410 21 H 3.108675 3.496466 3.924387 3.872342 3.388124 22 H 4.019770 4.956261 4.610646 3.219900 2.689072 23 H 4.849950 5.663562 5.347832 4.177249 3.785736 6 7 8 9 10 6 H 0.000000 7 H 2.696420 0.000000 8 O 4.533337 2.932525 0.000000 9 O 2.929533 4.536890 4.441569 0.000000 10 C 3.377751 3.899291 4.269571 3.465939 0.000000 11 C 2.397335 3.621011 4.837792 3.360620 1.390844 12 C 3.612673 2.404630 3.385299 4.842964 2.393969 13 C 3.895351 3.380762 3.476709 4.276678 1.398113 14 H 4.399284 2.493228 3.133533 5.610650 3.394905 15 H 2.488598 4.406312 5.598663 3.096014 2.166197 16 C 3.323521 2.654583 4.625272 5.290034 2.894640 17 C 2.649902 3.352418 5.306376 4.606099 2.495005 18 H 2.212997 3.354667 5.704577 4.697443 3.388707 19 H 3.655190 4.421971 6.290479 5.419418 2.977939 20 H 4.057983 4.819730 4.700351 3.316743 1.100640 21 H 4.823386 4.061908 3.335815 4.724325 2.172067 22 H 3.296032 2.200000 4.707005 5.663252 3.828350 23 H 4.394913 3.648951 5.444931 6.287482 3.492069 11 12 13 14 15 11 C 0.000000 12 C 2.713614 0.000000 13 C 2.392595 1.390426 0.000000 14 H 3.805208 1.102454 2.165229 0.000000 15 H 1.102455 3.805254 3.394614 4.888085 0.000000 16 C 2.519266 1.491692 2.499213 2.210082 3.507409 17 C 1.488010 2.522044 2.889988 3.512526 2.204960 18 H 2.147033 3.302390 3.836377 4.183965 2.480723 19 H 2.116892 3.252659 3.463546 4.209613 2.593591 20 H 2.171035 3.394292 2.172595 4.306644 2.508958 21 H 3.393842 2.170335 1.100689 2.507153 4.308083 22 H 3.284266 2.150379 3.387049 2.493659 4.160310 23 H 3.267852 2.122564 2.999952 2.592194 4.222701 16 17 18 19 20 16 C 0.000000 17 C 1.523527 0.000000 18 H 2.181344 1.122399 0.000000 19 H 2.170798 1.126201 1.802456 0.000000 20 H 3.991436 3.474596 4.306025 3.819044 0.000000 21 H 3.478600 3.985665 4.934914 4.491669 2.508797 22 H 1.122500 2.181004 2.295849 2.912025 4.925459 23 H 1.126029 2.171368 2.896858 2.261665 4.526831 21 22 23 21 H 0.000000 22 H 4.307533 0.000000 23 H 3.838875 1.799901 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 -1.473898 1.137177 -0.243476 2 8 0 -2.161515 -0.007812 0.207813 3 6 0 -1.461191 -1.144297 -0.243518 4 6 0 -0.272023 -0.697250 -1.021631 5 6 0 -0.279897 0.708323 -1.023413 6 1 0 0.148766 -1.340632 -1.798911 7 1 0 0.135724 1.355757 -1.799328 8 8 0 -1.958696 2.213882 0.065272 9 8 0 -1.933665 -2.227614 0.060903 10 6 0 0.850400 -0.692281 1.440927 11 6 0 1.301881 -1.352128 0.302852 12 6 0 1.309142 1.361474 0.299554 13 6 0 0.856587 0.705817 1.439111 14 1 0 1.163442 2.448941 0.191885 15 1 0 1.152160 -2.439129 0.195988 16 6 0 2.391293 0.760180 -0.532636 17 6 0 2.395038 -0.763264 -0.517160 18 1 0 2.342040 -1.160455 -1.565592 19 1 0 3.370380 -1.125023 -0.085690 20 1 0 0.353374 -1.244796 2.252777 21 1 0 0.371928 1.263931 2.254667 22 1 0 2.314394 1.135119 -1.587868 23 1 0 3.374804 1.136132 -0.133504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558354 0.8585067 0.6513933 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 468.6241531571 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008071 -0.001218 -0.002986 Ang= 1.00 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) = -0.514226457792E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 0.000047299 0.000495763 0.000585921 2 8 0.000131128 -0.000074098 0.000609839 3 6 -0.000009448 -0.001620715 0.000136577 4 6 0.001248204 0.002765967 -0.001650468 5 6 0.001455321 -0.001152254 0.000104116 6 1 -0.000343687 -0.000024481 -0.000028900 7 1 -0.000267923 -0.000216819 0.000093548 8 8 0.000116449 0.000246843 -0.000269856 9 8 0.000035285 -0.000274814 -0.000144246 10 6 0.000371254 -0.000281002 0.001014199 11 6 0.000090760 0.002111206 -0.000048436 12 6 -0.001242153 -0.000796182 -0.001731271 13 6 -0.000034177 0.000092297 0.001306654 14 1 0.000074107 0.000066073 0.000221418 15 1 0.000397110 0.000253241 0.000489133 16 6 0.000106380 -0.000002532 0.000554930 17 6 -0.001508713 -0.001464644 -0.000656198 18 1 -0.000511583 -0.000439603 -0.000239342 19 1 -0.000199657 -0.000157125 -0.000275398 20 1 -0.000003348 -0.000042282 0.000038058 21 1 0.000279752 0.000018198 -0.000090326 22 1 -0.000284083 0.000303171 -0.000156700 23 1 0.000051722 0.000193790 0.000136749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765967 RMS 0.000749945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002763871 RMS 0.000402509 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 11 17 28 29 30 31 32 33 34 35 36 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 --- -0.08392 0.00124 0.00329 0.00734 0.00963 Eigenvalues --- 0.01139 0.01218 0.01456 0.01702 0.02022 Eigenvalues --- 0.02207 0.02764 0.02943 0.03050 0.03182 Eigenvalues --- 0.03475 0.03718 0.03833 0.03975 0.04042 Eigenvalues --- 0.04247 0.04405 0.04531 0.04934 0.05637 Eigenvalues --- 0.06533 0.06727 0.06989 0.07067 0.07803 Eigenvalues --- 0.09047 0.09737 0.10291 0.10490 0.11476 Eigenvalues --- 0.13384 0.14980 0.16934 0.17026 0.24466 Eigenvalues --- 0.29625 0.29825 0.30987 0.32169 0.32447 Eigenvalues --- 0.32681 0.33901 0.35224 0.36094 0.36489 Eigenvalues --- 0.36888 0.37095 0.37919 0.40133 0.41085 Eigenvalues --- 0.41191 0.45559 0.48851 0.51839 0.59226 Eigenvalues --- 0.69857 1.18670 1.19550 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D72 D67 1 -0.58598 -0.57085 0.13195 0.12189 -0.12181 D68 D49 R12 D24 D46 1 -0.11794 0.11447 0.11228 0.11215 0.10912 RFO step: Lambda0=1.089458471D-05 Lambda=-1.81636679D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01044721 RMS(Int)= 0.00006461 Iteration 2 RMS(Cart)= 0.00008710 RMS(Int)= 0.00001477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66410 -0.00033 0.00000 -0.00153 -0.00152 2.66257 R2 2.81427 0.00030 0.00000 -0.00038 -0.00039 2.81388 R3 2.30643 -0.00026 0.00000 0.00012 0.00012 2.30655 R4 2.66294 -0.00001 0.00000 -0.00057 -0.00056 2.66237 R5 2.81527 -0.00012 0.00000 -0.00082 -0.00082 2.81445 R6 2.30630 -0.00027 0.00000 0.00027 0.00027 2.30657 R7 2.65619 0.00136 0.00000 0.00663 0.00662 2.66282 R8 2.06592 0.00012 0.00000 -0.00052 -0.00052 2.06540 R9 4.07949 0.00133 0.00000 0.00357 0.00358 4.08306 R10 2.06487 0.00016 0.00000 0.00044 0.00044 2.06531 R11 4.09765 0.00097 0.00000 -0.00772 -0.00773 4.08992 R12 2.62832 0.00123 0.00000 0.00495 0.00496 2.63327 R13 2.64205 0.00012 0.00000 -0.00202 -0.00202 2.64004 R14 2.07991 0.00000 0.00000 -0.00003 -0.00003 2.07988 R15 2.08334 0.00023 0.00000 -0.00012 -0.00012 2.08322 R16 2.81193 0.00276 0.00000 0.00573 0.00574 2.81767 R17 2.62752 0.00114 0.00000 0.00530 0.00530 2.63282 R18 2.08334 -0.00006 0.00000 -0.00019 -0.00019 2.08314 R19 2.81889 0.00006 0.00000 -0.00225 -0.00226 2.81663 R20 2.08000 0.00002 0.00000 -0.00012 -0.00012 2.07988 R21 2.87905 -0.00024 0.00000 -0.00109 -0.00109 2.87796 R22 2.12122 -0.00002 0.00000 -0.00001 -0.00001 2.12120 R23 2.12789 -0.00007 0.00000 0.00004 0.00004 2.12793 R24 2.12103 0.00003 0.00000 -0.00001 -0.00001 2.12102 R25 2.12821 0.00005 0.00000 -0.00015 -0.00015 2.12806 A1 1.90162 0.00029 0.00000 0.00115 0.00113 1.90274 A2 2.02836 -0.00022 0.00000 -0.00014 -0.00013 2.02823 A3 2.35319 -0.00007 0.00000 -0.00103 -0.00102 2.35217 A4 1.88608 -0.00026 0.00000 -0.00183 -0.00185 1.88423 A5 1.89861 0.00075 0.00000 0.00474 0.00473 1.90334 A6 2.03040 -0.00044 0.00000 -0.00219 -0.00218 2.02822 A7 2.35415 -0.00031 0.00000 -0.00255 -0.00255 2.35160 A8 1.87157 -0.00069 0.00000 -0.00499 -0.00500 1.86658 A9 2.09669 0.00058 0.00000 0.00695 0.00695 2.10365 A10 1.74211 0.00033 0.00000 0.00423 0.00422 1.74633 A11 2.20155 0.00009 0.00000 -0.00079 -0.00079 2.20077 A12 1.88411 -0.00023 0.00000 -0.00605 -0.00606 1.87805 A13 1.54786 0.00005 0.00000 0.00073 0.00072 1.54858 A14 1.86689 -0.00008 0.00000 0.00096 0.00096 1.86786 A15 2.10159 0.00014 0.00000 0.00212 0.00211 2.10371 A16 1.75308 0.00010 0.00000 -0.00708 -0.00707 1.74601 A17 2.20344 -0.00003 0.00000 -0.00196 -0.00196 2.20148 A18 1.87165 0.00010 0.00000 0.00504 0.00502 1.87667 A19 1.54682 -0.00022 0.00000 -0.00060 -0.00058 1.54624 A20 2.06226 0.00007 0.00000 0.00089 0.00088 2.06314 A21 2.10830 0.00000 0.00000 -0.00120 -0.00119 2.10711 A22 2.10011 -0.00008 0.00000 0.00010 0.00010 2.10022 A23 1.69255 -0.00029 0.00000 -0.00335 -0.00333 1.68921 A24 1.71188 -0.00008 0.00000 -0.00032 -0.00037 1.71152 A25 1.64833 0.00049 0.00000 0.00921 0.00919 1.65752 A26 2.09787 -0.00020 0.00000 -0.00510 -0.00510 2.09277 A27 2.09630 -0.00055 0.00000 -0.00419 -0.00420 2.09211 A28 2.02255 0.00071 0.00000 0.00732 0.00730 2.02985 A29 1.69056 -0.00039 0.00000 -0.00195 -0.00192 1.68864 A30 1.71195 -0.00010 0.00000 -0.00041 -0.00044 1.71151 A31 1.64069 0.00073 0.00000 0.01342 0.01340 1.65408 A32 2.09690 -0.00016 0.00000 -0.00338 -0.00339 2.09351 A33 2.09817 -0.00006 0.00000 -0.00446 -0.00450 2.09367 A34 2.02529 0.00015 0.00000 0.00383 0.00380 2.02909 A35 2.06468 0.00006 0.00000 -0.00150 -0.00153 2.06315 A36 2.09919 -0.00006 0.00000 0.00125 0.00126 2.10044 A37 2.10770 -0.00002 0.00000 -0.00065 -0.00064 2.10706 A38 1.98143 0.00053 0.00000 0.00069 0.00062 1.98205 A39 1.91783 0.00022 0.00000 0.00344 0.00346 1.92129 A40 1.87686 -0.00023 0.00000 -0.00076 -0.00074 1.87612 A41 1.92167 -0.00053 0.00000 -0.00344 -0.00342 1.91825 A42 1.90510 -0.00011 0.00000 -0.00109 -0.00107 1.90402 A43 1.85619 0.00011 0.00000 0.00124 0.00123 1.85742 A44 1.98178 -0.00027 0.00000 -0.00010 -0.00013 1.98164 A45 1.91775 0.00061 0.00000 0.00454 0.00456 1.92230 A46 1.87338 0.00022 0.00000 0.00163 0.00164 1.87502 A47 1.92224 -0.00039 0.00000 -0.00389 -0.00388 1.91836 A48 1.90416 0.00001 0.00000 -0.00022 -0.00020 1.90396 A49 1.85990 -0.00017 0.00000 -0.00200 -0.00201 1.85789 D1 0.00298 -0.00008 0.00000 -0.01037 -0.01035 -0.00736 D2 3.13957 -0.00016 0.00000 -0.01326 -0.01325 3.12632 D3 -0.00297 0.00004 0.00000 0.00750 0.00750 0.00453 D4 2.67823 0.00008 0.00000 0.00902 0.00902 2.68725 D5 -1.95414 -0.00009 0.00000 0.00453 0.00454 -1.94960 D6 -3.13824 0.00013 0.00000 0.01116 0.01116 -3.12708 D7 -0.45703 0.00018 0.00000 0.01268 0.01268 -0.44435 D8 1.19378 0.00001 0.00000 0.00819 0.00820 1.20198 D9 -0.00189 0.00010 0.00000 0.00926 0.00926 0.00737 D10 -3.13643 0.00002 0.00000 0.00958 0.00958 -3.12685 D11 0.00002 -0.00008 0.00000 -0.00455 -0.00455 -0.00454 D12 -2.67695 -0.00003 0.00000 -0.00613 -0.00613 -2.68308 D13 1.96186 -0.00041 0.00000 -0.01101 -0.01104 1.95082 D14 3.13269 0.00002 0.00000 -0.00495 -0.00494 3.12775 D15 0.45572 0.00007 0.00000 -0.00653 -0.00652 0.44920 D16 -1.18865 -0.00031 0.00000 -0.01141 -0.01143 -1.20008 D17 0.00175 0.00002 0.00000 -0.00175 -0.00175 0.00000 D18 -2.64475 -0.00008 0.00000 -0.00485 -0.00484 -2.64959 D19 1.87000 0.00015 0.00000 -0.00723 -0.00722 1.86278 D20 2.64283 0.00012 0.00000 0.00250 0.00250 2.64533 D21 -0.00367 0.00002 0.00000 -0.00060 -0.00060 -0.00427 D22 -1.77211 0.00025 0.00000 -0.00298 -0.00298 -1.77508 D23 -1.86131 0.00005 0.00000 -0.00183 -0.00185 -1.86316 D24 1.77537 -0.00005 0.00000 -0.00493 -0.00495 1.77043 D25 0.00694 0.00017 0.00000 -0.00732 -0.00732 -0.00039 D26 -0.95514 0.00063 0.00000 0.01320 0.01321 -0.94193 D27 1.17334 0.00033 0.00000 0.00702 0.00703 1.18037 D28 -3.06860 0.00115 0.00000 0.01629 0.01630 -3.05230 D29 0.99693 -0.00007 0.00000 0.00758 0.00756 1.00449 D30 3.12541 -0.00036 0.00000 0.00140 0.00139 3.12680 D31 -1.11653 0.00045 0.00000 0.01066 0.01066 -1.10587 D32 -3.05602 0.00000 0.00000 0.00567 0.00566 -3.05036 D33 -0.92755 -0.00029 0.00000 -0.00051 -0.00051 -0.92806 D34 1.11370 0.00052 0.00000 0.00876 0.00876 1.12246 D35 0.93977 -0.00030 0.00000 0.00383 0.00381 0.94359 D36 -1.18723 -0.00001 0.00000 0.00789 0.00788 -1.17935 D37 3.05340 -0.00028 0.00000 0.00143 0.00140 3.05480 D38 -1.00772 -0.00028 0.00000 0.00403 0.00404 -1.00368 D39 -3.13473 0.00001 0.00000 0.00810 0.00811 -3.12662 D40 1.10591 -0.00027 0.00000 0.00163 0.00163 1.10754 D41 3.04631 -0.00019 0.00000 0.00529 0.00529 3.05160 D42 0.91930 0.00010 0.00000 0.00936 0.00936 0.92867 D43 -1.12325 -0.00017 0.00000 0.00289 0.00288 -1.12037 D44 -1.14904 -0.00022 0.00000 -0.00204 -0.00203 -1.15107 D45 -2.95718 0.00010 0.00000 0.00181 0.00182 -2.95536 D46 0.58362 0.00006 0.00000 0.00584 0.00583 0.58945 D47 1.82380 -0.00025 0.00000 -0.00343 -0.00343 1.82037 D48 0.01565 0.00008 0.00000 0.00042 0.00043 0.01609 D49 -2.72673 0.00003 0.00000 0.00445 0.00444 -2.72229 D50 0.00353 -0.00006 0.00000 -0.00308 -0.00308 0.00045 D51 2.98317 -0.00015 0.00000 -0.00936 -0.00937 2.97380 D52 -2.97013 -0.00004 0.00000 -0.00157 -0.00156 -2.97169 D53 0.00951 -0.00013 0.00000 -0.00785 -0.00785 0.00166 D54 1.18691 -0.00026 0.00000 0.00483 0.00480 1.19171 D55 -0.97452 -0.00002 0.00000 0.00651 0.00649 -0.96803 D56 -2.99032 -0.00027 0.00000 0.00563 0.00560 -2.98472 D57 -0.57084 -0.00011 0.00000 0.00398 0.00397 -0.56687 D58 -2.73227 0.00012 0.00000 0.00566 0.00566 -2.72661 D59 1.53512 -0.00012 0.00000 0.00477 0.00477 1.53988 D60 2.95342 0.00003 0.00000 0.01044 0.01046 2.96388 D61 0.79198 0.00026 0.00000 0.01213 0.01215 0.80414 D62 -1.22381 0.00002 0.00000 0.01124 0.01126 -1.21255 D63 1.14598 0.00032 0.00000 0.00288 0.00286 1.14884 D64 -1.83284 0.00042 0.00000 0.00901 0.00900 -1.82384 D65 2.95270 -0.00009 0.00000 0.00028 0.00027 2.95296 D66 -0.02612 0.00001 0.00000 0.00641 0.00640 -0.01972 D67 -0.57689 -0.00029 0.00000 -0.01078 -0.01075 -0.58764 D68 2.72748 -0.00019 0.00000 -0.00465 -0.00462 2.72286 D69 -1.21211 0.00025 0.00000 0.01493 0.01496 -1.19715 D70 0.94839 0.00011 0.00000 0.01355 0.01357 0.96197 D71 2.96175 0.00023 0.00000 0.01640 0.01643 2.97818 D72 0.53904 0.00023 0.00000 0.01997 0.01996 0.55900 D73 2.69954 0.00008 0.00000 0.01859 0.01857 2.71811 D74 -1.57029 0.00020 0.00000 0.02144 0.02143 -1.54886 D75 -2.97526 -0.00003 0.00000 0.00789 0.00787 -2.96738 D76 -0.81476 -0.00018 0.00000 0.00651 0.00649 -0.80827 D77 1.19860 -0.00006 0.00000 0.00936 0.00935 1.20795 D78 0.02032 0.00003 0.00000 -0.01509 -0.01510 0.00522 D79 2.17931 0.00033 0.00000 -0.01219 -0.01219 2.16711 D80 -2.06820 -0.00008 0.00000 -0.01695 -0.01695 -2.08515 D81 -2.13809 -0.00024 0.00000 -0.01747 -0.01746 -2.15555 D82 0.02090 0.00007 0.00000 -0.01456 -0.01456 0.00634 D83 2.05657 -0.00035 0.00000 -0.01932 -0.01931 2.03726 D84 2.11368 -0.00001 0.00000 -0.01638 -0.01638 2.09730 D85 -2.01052 0.00030 0.00000 -0.01347 -0.01348 -2.02399 D86 0.02516 -0.00012 0.00000 -0.01823 -0.01823 0.00693 Item Value Threshold Converged? Maximum Force 0.002764 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.051498 0.001800 NO RMS Displacement 0.010435 0.001200 NO Predicted change in Energy=-8.618141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783116 -1.083806 0.062005 2 8 0 2.416151 0.090009 0.516571 3 6 0 1.764033 1.191228 -0.072469 4 6 0 0.656390 0.695476 -0.935890 5 6 0 0.668599 -0.711099 -0.852424 6 1 0 0.308019 1.287031 -1.786345 7 1 0 0.328117 -1.405523 -1.624637 8 8 0 2.243704 -2.137600 0.470883 9 8 0 2.206149 2.293460 0.209399 10 6 0 -0.692839 0.818394 1.406349 11 6 0 -1.046022 1.402239 0.191384 12 6 0 -1.025644 -1.307039 0.355286 13 6 0 -0.682657 -0.576068 1.490685 14 1 0 -0.857711 -2.396242 0.330479 15 1 0 -0.895766 2.483354 0.036833 16 6 0 -2.046268 -0.775442 -0.591979 17 6 0 -2.060686 0.744821 -0.681245 18 1 0 -1.920171 1.066528 -1.747325 19 1 0 -3.073256 1.122716 -0.364952 20 1 0 -0.277629 1.427726 2.223469 21 1 0 -0.260815 -1.076573 2.375514 22 1 0 -1.891873 -1.216787 -1.612454 23 1 0 -3.054098 -1.133279 -0.239526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408974 0.000000 3 C 2.279085 1.408868 0.000000 4 C 2.330483 2.360719 1.489342 0.000000 5 C 1.489040 2.360056 2.329625 1.409102 0.000000 6 H 3.348608 3.343726 2.250894 1.092965 2.234893 7 H 2.250619 3.343841 3.348760 2.235248 1.092916 8 O 1.220575 2.234741 3.406818 3.539052 2.503398 9 O 3.406847 2.234648 1.220587 2.503396 3.538206 10 C 3.399409 3.314826 2.891735 2.705848 3.048757 11 C 3.768446 3.716764 2.830292 2.160664 2.914732 12 C 2.832840 3.718025 3.769166 2.916580 2.164294 13 C 2.894644 3.315896 3.398982 3.049284 2.708189 14 H 2.961171 4.115125 4.461597 3.668094 2.562926 15 H 4.461130 4.114249 2.959066 2.559666 3.666408 16 C 3.897046 4.678789 4.319267 3.096164 2.728089 17 C 4.321008 4.680343 3.898507 2.729428 3.098063 18 H 4.648866 4.988237 4.048957 2.726678 3.265354 19 H 5.351204 5.654835 4.846607 3.797204 4.195472 20 H 3.902102 3.458242 3.081501 3.374927 3.864071 21 H 3.087075 3.461608 3.903274 3.866111 3.378900 22 H 4.040673 4.979913 4.640660 3.257012 2.718341 23 H 4.846856 5.656124 5.352161 4.194876 3.796360 6 7 8 9 10 6 H 0.000000 7 H 2.697480 0.000000 8 O 4.535421 2.931998 0.000000 9 O 2.932369 4.535765 4.438927 0.000000 10 C 3.378555 3.895515 4.270396 3.465926 0.000000 11 C 2.399606 3.615207 4.840545 3.372123 1.393468 12 C 3.618624 2.400513 3.375179 4.840389 2.394360 13 C 3.897627 3.378593 3.470154 4.268616 1.397047 14 H 4.405266 2.492025 3.115347 5.603142 3.393901 15 H 2.490836 4.402470 5.603382 3.112509 2.165375 16 C 3.350070 2.664786 4.624825 5.305036 2.892300 17 C 2.669456 3.349678 5.306931 4.625733 2.496892 18 H 2.239414 3.343784 5.703046 4.728704 3.393166 19 H 3.671563 4.421327 6.292721 5.438072 2.982701 20 H 4.054798 4.816861 4.705341 3.312873 1.100623 21 H 4.819882 4.056631 3.320544 4.704794 2.171825 22 H 3.337493 2.228031 4.721354 5.695152 3.833120 23 H 4.422033 3.664973 5.438754 6.293987 3.477567 11 12 13 14 15 11 C 0.000000 12 C 2.714308 0.000000 13 C 2.394560 1.393230 0.000000 14 H 3.805689 1.102352 2.165584 0.000000 15 H 1.102394 3.805964 3.393989 4.888572 0.000000 16 C 2.521199 1.490496 2.497333 2.211467 3.512665 17 C 1.491048 2.521078 2.891537 3.512408 2.212504 18 H 2.153006 3.294689 3.835919 4.175748 2.498004 19 H 2.120689 3.258092 3.470478 4.216080 2.598890 20 H 2.172659 3.395376 2.171684 4.306117 2.505558 21 H 3.395803 2.172418 1.100626 2.505989 4.306468 22 H 3.290683 2.151859 3.391488 2.497117 4.171741 23 H 3.262960 2.120995 2.987950 2.596940 4.220759 16 17 18 19 20 16 C 0.000000 17 C 1.522949 0.000000 18 H 2.177976 1.122393 0.000000 19 H 2.170081 1.126119 1.801032 0.000000 20 H 3.988581 3.476063 4.312263 3.822105 0.000000 21 H 3.476282 3.987579 4.933979 4.500761 2.508967 22 H 1.122493 2.177969 2.287470 2.902619 4.930876 23 H 1.126052 2.170079 2.897999 2.259560 4.509310 21 22 23 21 H 0.000000 22 H 4.310904 0.000000 23 H 3.826758 1.800742 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 -1.467901 1.139564 -0.243387 2 8 0 -2.156293 -0.000320 0.217035 3 6 0 -1.467021 -1.139521 -0.243437 4 6 0 -0.277167 -0.704394 -1.026411 5 6 0 -0.278149 0.704707 -1.026096 6 1 0 0.140931 -1.347817 -1.804726 7 1 0 0.142129 1.349662 -1.801896 8 8 0 -1.950344 2.219273 0.058734 9 8 0 -1.948287 -2.219653 0.059102 10 6 0 0.846167 -0.699810 1.435237 11 6 0 1.303124 -1.357062 0.294639 12 6 0 1.304064 1.357243 0.298655 13 6 0 0.846958 0.697235 1.437309 14 1 0 1.153862 2.444397 0.195138 15 1 0 1.153371 -2.444172 0.189575 16 6 0 2.401257 0.762594 -0.516292 17 6 0 2.403448 -0.760354 -0.515577 18 1 0 2.358559 -1.143210 -1.569699 19 1 0 3.376958 -1.127027 -0.084330 20 1 0 0.348454 -1.256579 2.243730 21 1 0 0.351285 1.252382 2.248172 22 1 0 2.348580 1.144237 -1.570599 23 1 0 3.376591 1.132519 -0.092178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577912 0.8577273 0.6507794 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 468.5860570816 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000753 0.000909 0.001046 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) = -0.515023084652E-01 A.U. after 14 cycles NFock= 13 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 -0.000037527 0.000004210 -0.000063755 2 8 -0.000106598 0.000019232 0.000007969 3 6 0.000002743 0.000184012 -0.000009305 4 6 -0.000022451 -0.000563146 0.000183262 5 6 -0.000338376 0.000296542 0.000111962 6 1 -0.000048732 0.000024793 0.000067285 7 1 0.000056862 0.000011060 0.000018319 8 8 0.000006670 -0.000021111 -0.000012013 9 8 0.000032369 0.000023472 -0.000026969 10 6 0.000010798 0.000014528 -0.000174002 11 6 -0.000080938 -0.000186636 -0.000068948 12 6 0.000189206 0.000069662 -0.000040905 13 6 -0.000064385 -0.000051894 -0.000152198 14 1 0.000012711 0.000000396 -0.000034156 15 1 -0.000022560 -0.000045247 -0.000114417 16 6 0.000050066 0.000030274 -0.000044794 17 6 0.000277379 0.000144730 0.000235260 18 1 0.000095214 0.000074621 0.000062090 19 1 0.000012810 -0.000000835 -0.000014764 20 1 -0.000035406 0.000016876 0.000006091 21 1 0.000019638 0.000005449 -0.000013705 22 1 -0.000006453 -0.000053566 0.000023792 23 1 -0.000003040 0.000002579 0.000053900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563146 RMS 0.000119404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464436 RMS 0.000066700 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 11 17 28 29 30 31 32 33 34 35 36 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 --- -0.08573 -0.00076 0.00405 0.00714 0.00958 Eigenvalues --- 0.00987 0.01218 0.01460 0.01693 0.02037 Eigenvalues --- 0.02207 0.02774 0.02959 0.03061 0.03193 Eigenvalues --- 0.03479 0.03717 0.03852 0.03976 0.04096 Eigenvalues --- 0.04251 0.04411 0.04546 0.04936 0.05887 Eigenvalues --- 0.06537 0.06734 0.06994 0.07127 0.07793 Eigenvalues --- 0.09103 0.09728 0.10317 0.10532 0.11519 Eigenvalues --- 0.13402 0.14993 0.17015 0.17035 0.24526 Eigenvalues --- 0.29652 0.29966 0.31008 0.32190 0.32448 Eigenvalues --- 0.32708 0.33940 0.35241 0.36247 0.36504 Eigenvalues --- 0.36901 0.37105 0.37962 0.40134 0.41093 Eigenvalues --- 0.41273 0.45576 0.49024 0.51854 0.59240 Eigenvalues --- 0.69961 1.18670 1.19558 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D72 D67 1 -0.58840 -0.56493 0.13394 0.12418 -0.12205 D68 D22 D49 D20 R12 1 -0.11684 -0.11678 0.11455 -0.11260 0.11216 RFO step: Lambda0=4.737368444D-07 Lambda=-7.64693335D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07526790 RMS(Int)= 0.00239666 Iteration 2 RMS(Cart)= 0.00331659 RMS(Int)= 0.00065532 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00065531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66257 0.00001 0.00000 0.00263 0.00282 2.66540 R2 2.81388 -0.00007 0.00000 -0.00444 -0.00451 2.80937 R3 2.30655 0.00002 0.00000 0.00022 0.00022 2.30678 R4 2.66237 -0.00005 0.00000 -0.00120 -0.00101 2.66137 R5 2.81445 0.00000 0.00000 0.00488 0.00481 2.81926 R6 2.30657 0.00003 0.00000 -0.00050 -0.00050 2.30607 R7 2.66282 -0.00033 0.00000 -0.00760 -0.00835 2.65446 R8 2.06540 -0.00002 0.00000 0.00149 0.00149 2.06690 R9 4.08306 -0.00023 0.00000 -0.01421 -0.01441 4.06866 R10 2.06531 -0.00004 0.00000 -0.00200 -0.00200 2.06331 R11 4.08992 -0.00028 0.00000 0.02395 0.02383 4.11376 R12 2.63327 -0.00018 0.00000 -0.00786 -0.00769 2.62558 R13 2.64004 0.00001 0.00000 0.00412 0.00460 2.64463 R14 2.07988 0.00000 0.00000 0.00029 0.00029 2.08016 R15 2.08322 -0.00003 0.00000 0.00010 0.00010 2.08333 R16 2.81767 -0.00046 0.00000 -0.00615 -0.00621 2.81146 R17 2.63282 -0.00015 0.00000 -0.00885 -0.00857 2.62425 R18 2.08314 0.00000 0.00000 -0.00053 -0.00053 2.08261 R19 2.81663 -0.00011 0.00000 -0.00302 -0.00291 2.81372 R20 2.07988 -0.00001 0.00000 0.00009 0.00009 2.07997 R21 2.87796 0.00000 0.00000 0.00087 0.00090 2.87886 R22 2.12120 0.00000 0.00000 -0.00109 -0.00109 2.12012 R23 2.12793 0.00002 0.00000 0.00168 0.00168 2.12961 R24 2.12102 -0.00003 0.00000 0.00091 0.00091 2.12192 R25 2.12806 -0.00002 0.00000 -0.00130 -0.00130 2.12676 A1 1.90274 -0.00001 0.00000 -0.00124 -0.00150 1.90124 A2 2.02823 0.00002 0.00000 -0.00028 -0.00016 2.02807 A3 2.35217 -0.00001 0.00000 0.00158 0.00170 2.35387 A4 1.88423 0.00000 0.00000 0.00099 0.00101 1.88525 A5 1.90334 -0.00010 0.00000 -0.00359 -0.00383 1.89950 A6 2.02822 0.00005 0.00000 0.00273 0.00285 2.03107 A7 2.35160 0.00005 0.00000 0.00085 0.00096 2.35256 A8 1.86658 0.00011 0.00000 0.00131 0.00151 1.86809 A9 2.10365 -0.00007 0.00000 -0.01865 -0.01891 2.08474 A10 1.74633 -0.00006 0.00000 0.05119 0.05247 1.79880 A11 2.20077 -0.00003 0.00000 0.00290 0.00271 2.20348 A12 1.87805 0.00004 0.00000 -0.00645 -0.00934 1.86871 A13 1.54858 -0.00002 0.00000 -0.01253 -0.01121 1.53737 A14 1.86786 0.00000 0.00000 0.00247 0.00265 1.87051 A15 2.10371 -0.00001 0.00000 0.01183 0.01139 2.11510 A16 1.74601 -0.00003 0.00000 -0.04743 -0.04615 1.69986 A17 2.20148 0.00000 0.00000 0.00167 0.00150 2.20298 A18 1.87667 0.00004 0.00000 0.00990 0.00728 1.88396 A19 1.54624 0.00000 0.00000 0.00227 0.00336 1.54959 A20 2.06314 -0.00002 0.00000 0.00308 0.00231 2.06546 A21 2.10711 -0.00001 0.00000 -0.00197 -0.00160 2.10551 A22 2.10022 0.00002 0.00000 -0.00142 -0.00108 2.09914 A23 1.68921 -0.00002 0.00000 -0.02007 -0.02016 1.66905 A24 1.71152 0.00002 0.00000 0.01348 0.01428 1.72580 A25 1.65752 -0.00004 0.00000 -0.00344 -0.00419 1.65333 A26 2.09277 0.00005 0.00000 0.01100 0.01128 2.10405 A27 2.09211 0.00004 0.00000 0.01292 0.01216 2.10427 A28 2.02985 -0.00008 0.00000 -0.01984 -0.01932 2.01053 A29 1.68864 -0.00001 0.00000 0.00586 0.00544 1.69408 A30 1.71151 0.00002 0.00000 -0.01235 -0.01158 1.69994 A31 1.65408 -0.00005 0.00000 -0.00342 -0.00408 1.65000 A32 2.09351 0.00002 0.00000 0.01060 0.01074 2.10426 A33 2.09367 -0.00002 0.00000 -0.01289 -0.01334 2.08034 A34 2.02909 0.00001 0.00000 0.00586 0.00626 2.03535 A35 2.06315 0.00000 0.00000 0.00242 0.00180 2.06494 A36 2.10044 0.00000 0.00000 -0.00452 -0.00427 2.09617 A37 2.10706 0.00000 0.00000 0.00127 0.00159 2.10864 A38 1.98205 -0.00007 0.00000 -0.00066 -0.00309 1.97896 A39 1.92129 -0.00003 0.00000 0.00324 0.00396 1.92525 A40 1.87612 0.00002 0.00000 -0.00552 -0.00479 1.87133 A41 1.91825 0.00006 0.00000 0.00440 0.00501 1.92326 A42 1.90402 0.00002 0.00000 -0.00419 -0.00339 1.90063 A43 1.85742 -0.00001 0.00000 0.00262 0.00226 1.85968 A44 1.98164 0.00008 0.00000 0.00555 0.00309 1.98473 A45 1.92230 -0.00011 0.00000 -0.01419 -0.01334 1.90896 A46 1.87502 -0.00002 0.00000 0.00622 0.00688 1.88190 A47 1.91836 0.00003 0.00000 0.00234 0.00279 1.92115 A48 1.90396 -0.00001 0.00000 -0.00241 -0.00143 1.90252 A49 1.85789 0.00002 0.00000 0.00252 0.00217 1.86006 D1 -0.00736 -0.00003 0.00000 -0.01055 -0.00999 -0.01736 D2 3.12632 -0.00003 0.00000 -0.00387 -0.00310 3.12323 D3 0.00453 0.00002 0.00000 0.01410 0.01376 0.01829 D4 2.68725 0.00001 0.00000 0.04493 0.04513 2.73238 D5 -1.94960 -0.00001 0.00000 0.02156 0.02319 -1.92641 D6 -3.12708 0.00002 0.00000 0.00569 0.00505 -3.12203 D7 -0.44435 0.00000 0.00000 0.03651 0.03642 -0.40793 D8 1.20198 -0.00002 0.00000 0.01314 0.01448 1.21646 D9 0.00737 0.00003 0.00000 0.00324 0.00271 0.01008 D10 -3.12685 0.00003 0.00000 0.00540 0.00462 -3.12224 D11 -0.00454 -0.00001 0.00000 0.00562 0.00593 0.00140 D12 -2.68308 -0.00004 0.00000 0.03148 0.03116 -2.65192 D13 1.95082 0.00004 0.00000 0.01949 0.01792 1.96874 D14 3.12775 -0.00002 0.00000 0.00290 0.00353 3.13128 D15 0.44920 -0.00005 0.00000 0.02876 0.02876 0.47796 D16 -1.20008 0.00003 0.00000 0.01677 0.01552 -1.18456 D17 0.00000 -0.00001 0.00000 -0.01166 -0.01167 -0.01166 D18 -2.64959 0.00001 0.00000 -0.04819 -0.04846 -2.69805 D19 1.86278 -0.00002 0.00000 -0.06000 -0.05956 1.80322 D20 2.64533 0.00002 0.00000 -0.04681 -0.04657 2.59876 D21 -0.00427 0.00004 0.00000 -0.08334 -0.08336 -0.08763 D22 -1.77508 0.00000 0.00000 -0.09515 -0.09447 -1.86955 D23 -1.86316 0.00000 0.00000 -0.06727 -0.06767 -1.93083 D24 1.77043 0.00002 0.00000 -0.10380 -0.10446 1.66597 D25 -0.00039 -0.00001 0.00000 -0.11561 -0.11557 -0.11595 D26 -0.94193 -0.00009 0.00000 0.08064 0.08043 -0.86150 D27 1.18037 -0.00004 0.00000 0.09027 0.09036 1.27073 D28 -3.05230 -0.00012 0.00000 0.07156 0.07210 -2.98019 D29 1.00449 0.00002 0.00000 0.10108 0.10090 1.10539 D30 3.12680 0.00007 0.00000 0.11071 0.11083 -3.04556 D31 -1.10587 -0.00001 0.00000 0.09200 0.09257 -1.01330 D32 -3.05036 -0.00001 0.00000 0.09797 0.09770 -2.95266 D33 -0.92806 0.00004 0.00000 0.10761 0.10763 -0.82043 D34 1.12246 -0.00004 0.00000 0.08889 0.08937 1.21183 D35 0.94359 0.00002 0.00000 0.08823 0.08823 1.03182 D36 -1.17935 0.00000 0.00000 0.07865 0.07847 -1.10089 D37 3.05480 -0.00001 0.00000 0.07541 0.07475 3.12955 D38 -1.00368 0.00002 0.00000 0.10183 0.10182 -0.90186 D39 -3.12662 -0.00001 0.00000 0.09225 0.09205 -3.03456 D40 1.10754 -0.00001 0.00000 0.08901 0.08833 1.19587 D41 3.05160 0.00001 0.00000 0.09707 0.09731 -3.13427 D42 0.92867 -0.00001 0.00000 0.08749 0.08755 1.01621 D43 -1.12037 -0.00002 0.00000 0.08425 0.08383 -1.03654 D44 -1.15107 0.00003 0.00000 -0.01021 -0.00916 -1.16023 D45 -2.95536 0.00001 0.00000 -0.01656 -0.01632 -2.97168 D46 0.58945 -0.00001 0.00000 -0.02352 -0.02385 0.56560 D47 1.82037 0.00004 0.00000 -0.01242 -0.01165 1.80872 D48 0.01609 0.00001 0.00000 -0.01878 -0.01881 -0.00272 D49 -2.72229 0.00000 0.00000 -0.02574 -0.02633 -2.74862 D50 0.00045 0.00001 0.00000 -0.02523 -0.02523 -0.02478 D51 2.97380 -0.00001 0.00000 -0.03056 -0.03088 2.94292 D52 -2.97169 0.00000 0.00000 -0.02296 -0.02270 -2.99439 D53 0.00166 -0.00001 0.00000 -0.02830 -0.02835 -0.02669 D54 1.19171 -0.00002 0.00000 0.08102 0.08002 1.27173 D55 -0.96803 -0.00004 0.00000 0.08479 0.08434 -0.88370 D56 -2.98472 0.00000 0.00000 0.08577 0.08497 -2.89975 D57 -0.56687 0.00001 0.00000 0.10402 0.10390 -0.46297 D58 -2.72661 -0.00001 0.00000 0.10779 0.10822 -2.61840 D59 1.53988 0.00003 0.00000 0.10877 0.10885 1.64873 D60 2.96388 -0.00003 0.00000 0.09071 0.09034 3.05422 D61 0.80414 -0.00005 0.00000 0.09449 0.09466 0.89879 D62 -1.21255 -0.00001 0.00000 0.09546 0.09529 -1.11726 D63 1.14884 -0.00003 0.00000 -0.00732 -0.00840 1.14045 D64 -1.82384 -0.00002 0.00000 -0.00138 -0.00211 -1.82596 D65 2.95296 -0.00001 0.00000 -0.01555 -0.01592 2.93704 D66 -0.01972 0.00001 0.00000 -0.00961 -0.00964 -0.02936 D67 -0.58764 0.00003 0.00000 -0.00406 -0.00397 -0.59161 D68 2.72286 0.00004 0.00000 0.00188 0.00231 2.72517 D69 -1.19715 0.00002 0.00000 0.08270 0.08347 -1.11368 D70 0.96197 0.00003 0.00000 0.09049 0.09084 1.05281 D71 2.97818 0.00002 0.00000 0.09222 0.09293 3.07111 D72 0.55900 -0.00002 0.00000 0.08502 0.08486 0.64386 D73 2.71811 -0.00001 0.00000 0.09280 0.09223 2.81035 D74 -1.54886 -0.00002 0.00000 0.09454 0.09432 -1.45454 D75 -2.96738 0.00002 0.00000 0.09735 0.09758 -2.86981 D76 -0.80827 0.00003 0.00000 0.10514 0.10495 -0.70332 D77 1.20795 0.00002 0.00000 0.10687 0.10703 1.31498 D78 0.00522 -0.00001 0.00000 -0.12642 -0.12647 -0.12125 D79 2.16711 -0.00007 0.00000 -0.13919 -0.13958 2.02753 D80 -2.08515 -0.00003 0.00000 -0.13622 -0.13622 -2.22137 D81 -2.15555 0.00003 0.00000 -0.13357 -0.13327 -2.28882 D82 0.00634 -0.00003 0.00000 -0.14634 -0.14638 -0.14004 D83 2.03726 0.00001 0.00000 -0.14336 -0.14301 1.89425 D84 2.09730 -0.00001 0.00000 -0.13679 -0.13687 1.96043 D85 -2.02399 -0.00007 0.00000 -0.14957 -0.14998 -2.17398 D86 0.00693 -0.00003 0.00000 -0.14659 -0.14662 -0.13969 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.281877 0.001800 NO RMS Displacement 0.075227 0.001200 NO Predicted change in Energy=-2.383948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.758150 -1.113230 -0.011145 2 8 0 2.412947 0.017453 0.520095 3 6 0 1.786434 1.167260 0.001604 4 6 0 0.669595 0.745212 -0.892976 5 6 0 0.648725 -0.659313 -0.890505 6 1 0 0.367621 1.395065 -1.719295 7 1 0 0.257070 -1.300148 -1.683026 8 8 0 2.198332 -2.199983 0.328413 9 8 0 2.250503 2.240940 0.349507 10 6 0 -0.718261 0.848644 1.390900 11 6 0 -1.082037 1.405158 0.170904 12 6 0 -0.997369 -1.303323 0.380142 13 6 0 -0.659773 -0.545807 1.493996 14 1 0 -0.784031 -2.384177 0.351851 15 1 0 -0.986849 2.489976 -0.000862 16 6 0 -2.057605 -0.808313 -0.540647 17 6 0 -2.040959 0.703864 -0.724689 18 1 0 -1.808161 0.959550 -1.792993 19 1 0 -3.069188 1.110064 -0.514115 20 1 0 -0.327653 1.481908 2.202136 21 1 0 -0.199520 -1.015252 2.376757 22 1 0 -1.979329 -1.320466 -1.535770 23 1 0 -3.049804 -1.111559 -0.100671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410468 0.000000 3 C 2.280701 1.408335 0.000000 4 C 2.327312 2.359169 1.491887 0.000000 5 C 1.486654 2.358026 2.329509 1.404682 0.000000 6 H 3.338097 3.331072 2.241968 1.093755 2.233020 7 H 2.254632 3.352256 3.356343 2.231111 1.091857 8 O 1.220693 2.236029 3.408048 3.535958 2.502141 9 O 3.409243 2.235929 1.220321 2.506040 3.537625 10 C 3.456485 3.354645 2.881867 2.674496 3.057351 11 C 3.800274 3.776582 2.883294 2.153041 2.895542 12 C 2.789646 3.659822 3.741207 2.931910 2.176906 13 C 2.904096 3.272209 3.338527 3.021851 2.722297 14 H 2.865268 4.002100 4.398031 3.668201 2.563474 15 H 4.529704 4.235962 3.072569 2.565906 3.658495 16 C 3.864367 4.668287 4.355865 3.158354 2.732915 17 C 4.271323 4.675246 3.923159 2.716088 3.019958 18 H 4.493325 4.904658 4.023038 2.644853 3.077578 19 H 5.338465 5.684821 4.883268 3.775600 4.134639 20 H 3.997991 3.533381 3.067688 3.334208 3.886203 21 H 3.089360 3.367292 3.787971 3.813889 3.394291 22 H 4.041804 5.030775 4.767942 3.420089 2.785706 23 H 4.808788 5.612635 5.347212 4.231936 3.808869 6 7 8 9 10 6 H 0.000000 7 H 2.697723 0.000000 8 O 4.524266 2.936679 0.000000 9 O 2.922446 4.543596 4.441279 0.000000 10 C 3.339316 3.875254 4.350806 3.440429 0.000000 11 C 2.382113 3.542449 4.876747 3.440386 1.389400 12 C 3.681322 2.414599 3.319514 4.807433 2.393845 13 C 3.892013 3.391622 3.501949 4.188737 1.399479 14 H 4.460787 2.529770 2.988137 5.531737 3.396333 15 H 2.446718 4.329209 5.678865 3.265766 2.168666 16 C 3.482213 2.627671 4.561251 5.352580 2.875799 17 C 2.695971 3.196156 5.245277 4.683284 2.499241 18 H 2.220165 3.063251 5.525848 4.764979 3.367099 19 H 3.653128 4.270769 6.277980 5.506709 3.037150 20 H 3.983538 4.814169 4.842289 3.264239 1.100774 21 H 4.786326 4.095299 3.368826 4.551389 2.171431 22 H 3.593879 2.241334 4.658495 5.842034 3.854961 23 H 4.536729 3.670808 5.376961 6.287700 3.391648 11 12 13 14 15 11 C 0.000000 12 C 2.717870 0.000000 13 C 2.394816 1.388695 0.000000 14 H 3.805340 1.102070 2.167843 0.000000 15 H 1.102449 3.812400 3.399641 4.891105 0.000000 16 C 2.521407 1.488955 2.482462 2.214022 3.509501 17 C 1.487760 2.517644 2.896880 3.503542 2.196649 18 H 2.140727 3.240447 3.793309 4.102403 2.495694 19 H 2.122522 3.304023 3.546787 4.263984 2.550240 20 H 2.168154 3.394952 2.173337 4.310273 2.510765 21 H 3.391608 2.169336 1.100671 2.513136 4.308083 22 H 3.338696 2.152965 3.394232 2.474537 4.226160 23 H 3.206202 2.116706 2.928360 2.637813 4.151723 16 17 18 19 20 16 C 0.000000 17 C 1.523426 0.000000 18 H 2.180810 1.122873 0.000000 19 H 2.168911 1.125431 1.802324 0.000000 20 H 3.969976 3.479523 4.292531 3.877152 0.000000 21 H 3.465047 3.995651 4.886142 4.594465 2.506536 22 H 1.121917 2.181642 2.300855 2.852901 4.955127 23 H 1.126941 2.168624 2.948750 2.259850 4.408980 21 22 23 21 H 0.000000 22 H 4.309146 0.000000 23 H 3.777703 1.802517 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 -1.442347 1.161228 -0.252545 2 8 0 -2.153665 0.038646 0.219956 3 6 0 -1.491705 -1.118857 -0.233257 4 6 0 -0.292754 -0.710501 -1.021603 5 6 0 -0.259882 0.693796 -1.022883 6 1 0 0.079142 -1.366852 -1.813561 7 1 0 0.209480 1.327487 -1.778057 8 8 0 -1.902684 2.253256 0.040129 9 8 0 -1.995558 -2.186921 0.074242 10 6 0 0.875432 -0.814460 1.382032 11 6 0 1.346338 -1.379902 0.203493 12 6 0 1.266322 1.330175 0.392971 13 6 0 0.819836 0.580914 1.473588 14 1 0 1.066038 2.412624 0.340555 15 1 0 1.258044 -2.464706 0.027998 16 6 0 2.403312 0.821862 -0.423031 17 6 0 2.390609 -0.690997 -0.601702 18 1 0 2.256070 -0.949903 -1.686005 19 1 0 3.391157 -1.104753 -0.294613 20 1 0 0.405437 -1.440498 2.155908 21 1 0 0.283516 1.058463 2.307725 22 1 0 2.422541 1.329822 -1.423183 23 1 0 3.352851 1.118933 0.106234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587721 0.8593304 0.6511664 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 468.8065013115 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.016636 -0.000051 0.002499 Ang= -1.93 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) = -0.510339269372E-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 0.000262334 0.000089022 0.001273091 2 8 0.000653729 -0.000193351 -0.000065696 3 6 -0.000792123 -0.001071679 0.000610631 4 6 0.002720929 0.002562711 -0.003657003 5 6 0.001404663 -0.000808748 -0.000268640 6 1 -0.001055429 -0.000097188 0.000014276 7 1 0.000210558 -0.000454239 -0.000152763 8 8 0.000151335 0.000248756 -0.000186368 9 8 -0.000001139 -0.000309569 -0.000125597 10 6 0.000380201 -0.000129874 0.002155411 11 6 -0.001317898 0.002298952 0.000854316 12 6 -0.001651954 -0.001103103 -0.000869244 13 6 0.001587446 0.000509602 0.002500656 14 1 -0.000263085 -0.000059020 0.000482213 15 1 0.001230637 0.000339214 0.000964773 16 6 -0.001227757 0.000385197 -0.000958204 17 6 -0.001326636 -0.001801392 -0.001927331 18 1 -0.000920862 -0.000472367 -0.000566103 19 1 -0.000166767 0.000023883 0.000060159 20 1 0.000078878 -0.000166378 0.000149881 21 1 -0.000114157 0.000003006 0.000244561 22 1 0.000024953 0.000440947 -0.000164763 23 1 0.000132143 -0.000234380 -0.000368254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657003 RMS 0.001066102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003945357 RMS 0.000595139 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 10 18 25 30 33 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 --- -0.08542 0.00125 0.00377 0.00631 0.00879 Eigenvalues --- 0.00964 0.01223 0.01457 0.01669 0.01999 Eigenvalues --- 0.02208 0.02774 0.02991 0.03063 0.03199 Eigenvalues --- 0.03486 0.03711 0.03860 0.03983 0.04091 Eigenvalues --- 0.04253 0.04393 0.04559 0.04920 0.05849 Eigenvalues --- 0.06527 0.06724 0.07015 0.07154 0.07793 Eigenvalues --- 0.09111 0.09720 0.10342 0.10624 0.11551 Eigenvalues --- 0.13426 0.15025 0.17020 0.17187 0.24553 Eigenvalues --- 0.29655 0.30113 0.31076 0.32226 0.32450 Eigenvalues --- 0.32736 0.33975 0.35260 0.36352 0.36564 Eigenvalues --- 0.36918 0.37111 0.38014 0.40135 0.41089 Eigenvalues --- 0.41306 0.45632 0.49142 0.51945 0.59285 Eigenvalues --- 0.70095 1.18670 1.19557 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D67 D72 1 -0.58852 -0.56423 0.13590 -0.12257 0.12048 D22 D49 D68 D46 D20 1 -0.11709 0.11656 -0.11589 0.11375 -0.11149 RFO step: Lambda0=4.240221444D-05 Lambda=-7.38702445D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04846587 RMS(Int)= 0.00096359 Iteration 2 RMS(Cart)= 0.00134844 RMS(Int)= 0.00027588 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00027588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66540 -0.00033 0.00000 -0.00283 -0.00278 2.66261 R2 2.80937 0.00089 0.00000 0.00406 0.00405 2.81342 R3 2.30678 -0.00022 0.00000 -0.00017 -0.00017 2.30660 R4 2.66137 0.00017 0.00000 0.00079 0.00084 2.66220 R5 2.81926 -0.00013 0.00000 -0.00404 -0.00406 2.81520 R6 2.30607 -0.00031 0.00000 0.00038 0.00038 2.30646 R7 2.65446 0.00155 0.00000 0.00789 0.00762 2.66208 R8 2.06690 0.00022 0.00000 -0.00134 -0.00134 2.06556 R9 4.06866 0.00222 0.00000 0.01584 0.01575 4.08441 R10 2.06331 0.00030 0.00000 0.00174 0.00174 2.06505 R11 4.11376 0.00209 0.00000 -0.02495 -0.02499 4.08877 R12 2.62558 0.00239 0.00000 0.00714 0.00721 2.63279 R13 2.64463 0.00009 0.00000 -0.00444 -0.00426 2.64037 R14 2.08016 0.00004 0.00000 -0.00021 -0.00021 2.07995 R15 2.08333 0.00029 0.00000 -0.00012 -0.00012 2.08321 R16 2.81146 0.00395 0.00000 0.00602 0.00597 2.81743 R17 2.62425 0.00279 0.00000 0.00857 0.00867 2.63293 R18 2.08261 -0.00001 0.00000 0.00039 0.00039 2.08300 R19 2.81372 0.00180 0.00000 0.00302 0.00311 2.81683 R20 2.07997 0.00015 0.00000 -0.00012 -0.00012 2.07985 R21 2.87886 -0.00029 0.00000 -0.00109 -0.00106 2.87780 R22 2.12012 -0.00005 0.00000 0.00042 0.00042 2.12054 R23 2.12961 -0.00020 0.00000 -0.00124 -0.00124 2.12837 R24 2.12192 0.00024 0.00000 -0.00042 -0.00042 2.12150 R25 2.12676 0.00017 0.00000 0.00093 0.00093 2.12768 A1 1.90124 0.00011 0.00000 0.00146 0.00139 1.90264 A2 2.02807 -0.00019 0.00000 0.00030 0.00033 2.02840 A3 2.35387 0.00008 0.00000 -0.00178 -0.00176 2.35212 A4 1.88525 -0.00013 0.00000 -0.00094 -0.00095 1.88430 A5 1.89950 0.00081 0.00000 0.00369 0.00361 1.90312 A6 2.03107 -0.00049 0.00000 -0.00284 -0.00280 2.02827 A7 2.35256 -0.00032 0.00000 -0.00084 -0.00080 2.35176 A8 1.86809 -0.00071 0.00000 -0.00176 -0.00168 1.86641 A9 2.08474 0.00058 0.00000 0.01545 0.01525 2.09999 A10 1.79880 -0.00001 0.00000 -0.03845 -0.03788 1.76092 A11 2.20348 0.00028 0.00000 -0.00053 -0.00066 2.20282 A12 1.86871 -0.00014 0.00000 0.00603 0.00467 1.87339 A13 1.53737 -0.00003 0.00000 0.00543 0.00608 1.54344 A14 1.87051 -0.00008 0.00000 -0.00231 -0.00226 1.86825 A15 2.11510 0.00000 0.00000 -0.00815 -0.00843 2.10667 A16 1.69986 0.00029 0.00000 0.03029 0.03083 1.73069 A17 2.20298 0.00006 0.00000 -0.00176 -0.00185 2.20114 A18 1.88396 -0.00010 0.00000 -0.00154 -0.00271 1.88125 A19 1.54959 -0.00012 0.00000 -0.00046 0.00006 1.54965 A20 2.06546 -0.00012 0.00000 -0.00109 -0.00136 2.06410 A21 2.10551 0.00031 0.00000 0.00088 0.00101 2.10651 A22 2.09914 -0.00019 0.00000 0.00064 0.00075 2.09989 A23 1.66905 0.00031 0.00000 0.01500 0.01492 1.68397 A24 1.72580 -0.00025 0.00000 -0.01203 -0.01162 1.71418 A25 1.65333 -0.00019 0.00000 0.00006 -0.00027 1.65306 A26 2.10405 -0.00069 0.00000 -0.01099 -0.01088 2.09317 A27 2.10427 0.00000 0.00000 -0.00696 -0.00720 2.09707 A28 2.01053 0.00074 0.00000 0.01656 0.01674 2.02727 A29 1.69408 0.00010 0.00000 -0.00055 -0.00080 1.69328 A30 1.69994 -0.00003 0.00000 0.00732 0.00769 1.70763 A31 1.65000 0.00014 0.00000 0.00777 0.00747 1.65747 A32 2.10426 -0.00048 0.00000 -0.00960 -0.00956 2.09470 A33 2.08034 0.00043 0.00000 0.00767 0.00752 2.08786 A34 2.03535 -0.00002 0.00000 -0.00337 -0.00331 2.03204 A35 2.06494 -0.00022 0.00000 -0.00214 -0.00237 2.06257 A36 2.09617 0.00002 0.00000 0.00378 0.00386 2.10003 A37 2.10864 0.00021 0.00000 -0.00079 -0.00068 2.10797 A38 1.97896 0.00015 0.00000 0.00253 0.00176 1.98072 A39 1.92525 0.00035 0.00000 -0.00186 -0.00165 1.92360 A40 1.87133 -0.00021 0.00000 0.00150 0.00174 1.87307 A41 1.92326 -0.00035 0.00000 -0.00387 -0.00371 1.91955 A42 1.90063 0.00007 0.00000 0.00251 0.00280 1.90343 A43 1.85968 -0.00002 0.00000 -0.00077 -0.00088 1.85880 A44 1.98473 -0.00025 0.00000 -0.00097 -0.00185 1.98288 A45 1.90896 0.00080 0.00000 0.01021 0.01053 1.91949 A46 1.88190 0.00004 0.00000 -0.00438 -0.00415 1.87775 A47 1.92115 -0.00043 0.00000 -0.00346 -0.00334 1.91781 A48 1.90252 0.00004 0.00000 0.00114 0.00152 1.90405 A49 1.86006 -0.00020 0.00000 -0.00276 -0.00289 1.85717 D1 -0.01736 0.00020 0.00000 0.00693 0.00718 -0.01017 D2 3.12323 0.00007 0.00000 0.00021 0.00056 3.12379 D3 0.01829 -0.00002 0.00000 -0.00687 -0.00704 0.01125 D4 2.73238 -0.00003 0.00000 -0.03291 -0.03279 2.69960 D5 -1.92641 0.00000 0.00000 -0.01621 -0.01546 -1.94188 D6 -3.12203 0.00015 0.00000 0.00163 0.00132 -3.12070 D7 -0.40793 0.00013 0.00000 -0.02441 -0.02442 -0.43236 D8 1.21646 0.00017 0.00000 -0.00771 -0.00710 1.20935 D9 0.01008 -0.00029 0.00000 -0.00443 -0.00468 0.00540 D10 -3.12224 -0.00018 0.00000 -0.00571 -0.00608 -3.12831 D11 0.00140 0.00028 0.00000 0.00013 0.00027 0.00167 D12 -2.65192 -0.00003 0.00000 -0.02214 -0.02234 -2.67427 D13 1.96874 -0.00015 0.00000 -0.01034 -0.01099 1.95775 D14 3.13128 0.00014 0.00000 0.00174 0.00203 3.13331 D15 0.47796 -0.00016 0.00000 -0.02052 -0.02059 0.45737 D16 -1.18456 -0.00029 0.00000 -0.00873 -0.00924 -1.19379 D17 -0.01166 -0.00015 0.00000 0.00402 0.00402 -0.00764 D18 -2.69805 -0.00011 0.00000 0.03378 0.03366 -2.66438 D19 1.80322 0.00010 0.00000 0.03651 0.03670 1.83991 D20 2.59876 0.00026 0.00000 0.03400 0.03410 2.63286 D21 -0.08763 0.00030 0.00000 0.06376 0.06374 -0.02389 D22 -1.86955 0.00051 0.00000 0.06649 0.06677 -1.80278 D23 -1.93083 0.00022 0.00000 0.04575 0.04559 -1.88524 D24 1.66597 0.00026 0.00000 0.07551 0.07523 1.74120 D25 -0.11595 0.00047 0.00000 0.07824 0.07826 -0.03769 D26 -0.86150 0.00062 0.00000 -0.05270 -0.05276 -0.91426 D27 1.27073 -0.00007 0.00000 -0.06295 -0.06293 1.20781 D28 -2.98019 0.00061 0.00000 -0.04799 -0.04778 -3.02797 D29 1.10539 -0.00022 0.00000 -0.06889 -0.06891 1.03648 D30 -3.04556 -0.00091 0.00000 -0.07915 -0.07908 -3.12464 D31 -1.01330 -0.00024 0.00000 -0.06419 -0.06393 -1.07723 D32 -2.95266 0.00004 0.00000 -0.06634 -0.06645 -3.01911 D33 -0.82043 -0.00065 0.00000 -0.07659 -0.07661 -0.89704 D34 1.21183 0.00002 0.00000 -0.06163 -0.06147 1.15036 D35 1.03182 -0.00051 0.00000 -0.06012 -0.06009 0.97173 D36 -1.10089 -0.00003 0.00000 -0.05174 -0.05177 -1.15265 D37 3.12955 -0.00003 0.00000 -0.05091 -0.05110 3.07845 D38 -0.90186 -0.00051 0.00000 -0.06920 -0.06924 -0.97110 D39 -3.03456 -0.00003 0.00000 -0.06082 -0.06092 -3.09549 D40 1.19587 -0.00003 0.00000 -0.05999 -0.06026 1.13562 D41 -3.13427 -0.00051 0.00000 -0.06678 -0.06667 3.08224 D42 1.01621 -0.00003 0.00000 -0.05840 -0.05836 0.95786 D43 -1.03654 -0.00003 0.00000 -0.05757 -0.05769 -1.09423 D44 -1.16023 -0.00001 0.00000 0.00842 0.00890 -1.15133 D45 -2.97168 0.00027 0.00000 0.01592 0.01605 -2.95563 D46 0.56560 -0.00004 0.00000 0.01635 0.01625 0.58185 D47 1.80872 -0.00007 0.00000 0.01128 0.01162 1.82035 D48 -0.00272 0.00020 0.00000 0.01879 0.01877 0.01605 D49 -2.74862 -0.00011 0.00000 0.01922 0.01897 -2.72966 D50 -0.02478 -0.00004 0.00000 0.01594 0.01593 -0.00885 D51 2.94292 0.00010 0.00000 0.02130 0.02113 2.96405 D52 -2.99439 -0.00003 0.00000 0.01307 0.01319 -2.98120 D53 -0.02669 0.00011 0.00000 0.01842 0.01839 -0.00830 D54 1.27173 0.00016 0.00000 -0.04642 -0.04687 1.22486 D55 -0.88370 0.00029 0.00000 -0.04898 -0.04921 -0.93290 D56 -2.89975 0.00008 0.00000 -0.04869 -0.04904 -2.94879 D57 -0.46297 -0.00009 0.00000 -0.06283 -0.06288 -0.52585 D58 -2.61840 0.00004 0.00000 -0.06539 -0.06522 -2.68362 D59 1.64873 -0.00016 0.00000 -0.06510 -0.06505 1.58368 D60 3.05422 -0.00008 0.00000 -0.05680 -0.05697 2.99724 D61 0.89879 0.00004 0.00000 -0.05936 -0.05931 0.83948 D62 -1.11726 -0.00016 0.00000 -0.05907 -0.05914 -1.17641 D63 1.14045 0.00021 0.00000 0.00795 0.00747 1.14792 D64 -1.82596 0.00009 0.00000 0.00208 0.00177 -1.82418 D65 2.93704 0.00011 0.00000 0.01379 0.01359 2.95063 D66 -0.02936 -0.00001 0.00000 0.00793 0.00789 -0.02147 D67 -0.59161 -0.00011 0.00000 -0.00244 -0.00244 -0.59406 D68 2.72517 -0.00023 0.00000 -0.00830 -0.00814 2.71703 D69 -1.11368 -0.00019 0.00000 -0.05023 -0.04986 -1.16354 D70 1.05281 -0.00026 0.00000 -0.05489 -0.05471 0.99810 D71 3.07111 -0.00022 0.00000 -0.05593 -0.05564 3.01547 D72 0.64386 0.00009 0.00000 -0.04491 -0.04493 0.59893 D73 2.81035 0.00002 0.00000 -0.04957 -0.04979 2.76056 D74 -1.45454 0.00006 0.00000 -0.05061 -0.05071 -1.50525 D75 -2.86981 -0.00022 0.00000 -0.06200 -0.06189 -2.93170 D76 -0.70332 -0.00029 0.00000 -0.06667 -0.06674 -0.77006 D77 1.31498 -0.00026 0.00000 -0.06771 -0.06767 1.24731 D78 -0.12125 0.00010 0.00000 0.07296 0.07291 -0.04834 D79 2.02753 0.00064 0.00000 0.08300 0.08282 2.11034 D80 -2.22137 0.00018 0.00000 0.07836 0.07833 -2.14304 D81 -2.28882 -0.00020 0.00000 0.07654 0.07664 -2.21218 D82 -0.14004 0.00033 0.00000 0.08657 0.08655 -0.05350 D83 1.89425 -0.00013 0.00000 0.08194 0.08206 1.97631 D84 1.96043 -0.00002 0.00000 0.07819 0.07817 2.03861 D85 -2.17398 0.00052 0.00000 0.08823 0.08808 -2.08590 D86 -0.13969 0.00006 0.00000 0.08359 0.08359 -0.05609 Item Value Threshold Converged? Maximum Force 0.003945 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.176538 0.001800 NO RMS Displacement 0.048430 0.001200 NO Predicted change in Energy=-4.312570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.775528 -1.093995 0.037803 2 8 0 2.415280 0.065848 0.518166 3 6 0 1.770469 1.183491 -0.047294 4 6 0 0.662097 0.712868 -0.924417 5 6 0 0.661836 -0.694629 -0.865921 6 1 0 0.327024 1.324247 -1.766258 7 1 0 0.306788 -1.371673 -1.646761 8 8 0 2.230952 -2.159350 0.421834 9 8 0 2.218000 2.276649 0.259953 10 6 0 -0.702435 0.827902 1.403150 11 6 0 -1.058830 1.403953 0.185697 12 6 0 -1.012852 -1.304889 0.360669 13 6 0 -0.673255 -0.566180 1.492138 14 1 0 -0.829254 -2.391487 0.335956 15 1 0 -0.923086 2.486643 0.028815 16 6 0 -2.052515 -0.786335 -0.573188 17 6 0 -2.053151 0.731368 -0.698492 18 1 0 -1.877336 1.026297 -1.767347 19 1 0 -3.072386 1.123164 -0.423983 20 1 0 -0.298892 1.445312 2.220104 21 1 0 -0.239485 -1.057581 2.376279 22 1 0 -1.932423 -1.254662 -1.585833 23 1 0 -3.053232 -1.123435 -0.181460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408995 0.000000 3 C 2.279081 1.408777 0.000000 4 C 2.330312 2.360791 1.489738 0.000000 5 C 1.488799 2.359786 2.329495 1.408712 0.000000 6 H 3.346744 3.341104 2.249040 1.093048 2.235747 7 H 2.252123 3.346508 3.351047 2.234577 1.092775 8 O 1.220602 2.234896 3.406862 3.538832 2.503167 9 O 3.406813 2.234555 1.220525 2.503793 3.538041 10 C 3.420258 3.329275 2.888855 2.700508 3.054180 11 C 3.780900 3.737714 2.847423 2.161375 2.910436 12 C 2.814922 3.695378 3.755708 2.920316 2.163682 13 C 2.896588 3.299566 3.376831 3.042839 2.712824 14 H 2.925281 4.074150 4.436880 3.667381 2.558747 15 H 4.483700 4.152638 2.993198 2.562759 3.665108 16 C 3.888687 4.677443 4.332665 3.120912 2.731630 17 C 4.304982 4.678681 3.904938 2.724694 3.071263 18 H 4.593215 4.957075 4.036059 2.693972 3.197115 19 H 5.350824 5.667455 4.857857 3.790137 4.176612 20 H 3.938749 3.488015 3.080893 3.368678 3.876325 21 H 3.087082 3.429644 3.864715 3.852523 3.384668 22 H 4.051038 5.007303 4.692877 3.322676 2.749925 23 H 4.833825 5.639902 5.348644 4.210423 3.801853 6 7 8 9 10 6 H 0.000000 7 H 2.698643 0.000000 8 O 4.533005 2.932903 0.000000 9 O 2.930596 4.538562 4.438971 0.000000 10 C 3.369167 3.893407 4.300165 3.454665 0.000000 11 C 2.395218 3.595402 4.855467 3.391862 1.393213 12 C 3.637505 2.403265 3.355012 4.824518 2.394144 13 C 3.897617 3.385556 3.481115 4.237844 1.397225 14 H 4.423003 2.502354 3.070199 5.575215 3.394032 15 H 2.477141 4.382550 5.629180 3.156572 2.165387 16 C 3.397084 2.657347 4.606879 5.321024 2.886935 17 C 2.675231 3.300199 5.288187 4.642116 2.500130 18 H 2.224405 3.245797 5.640823 4.737626 3.387005 19 H 3.660344 4.374725 6.294100 5.457699 3.007036 20 H 4.037017 4.822334 4.756835 3.296675 1.100662 21 H 4.811928 4.072090 3.337186 4.651361 2.171716 22 H 3.433427 2.243094 4.709870 5.753529 3.844992 23 H 4.464175 3.674026 5.418457 6.288188 3.441650 11 12 13 14 15 11 C 0.000000 12 C 2.714877 0.000000 13 C 2.395179 1.393284 0.000000 14 H 3.805345 1.102276 2.166296 0.000000 15 H 1.102386 3.807086 3.394622 4.888690 0.000000 16 C 2.522039 1.490600 2.493271 2.213464 3.514314 17 C 1.490918 2.519998 2.895964 3.510019 2.210659 18 H 2.151036 3.272646 3.822308 4.147723 2.503877 19 H 2.122489 3.279147 3.504459 4.238151 2.585264 20 H 2.172103 3.395710 2.171677 4.307241 2.505142 21 H 3.395457 2.173003 1.100607 2.507997 4.305742 22 H 3.312056 2.153370 3.396089 2.490507 4.198001 23 H 3.240391 2.118957 2.962390 2.611848 4.196951 16 17 18 19 20 16 C 0.000000 17 C 1.522867 0.000000 18 H 2.177691 1.122651 0.000000 19 H 2.169928 1.125921 1.800598 0.000000 20 H 3.982201 3.479274 4.308924 3.845419 0.000000 21 H 3.472753 3.992986 4.918815 4.541194 2.508464 22 H 1.122142 2.178592 2.288832 2.881574 4.944031 23 H 1.126286 2.169742 2.918753 2.259733 4.466806 21 22 23 21 H 0.000000 22 H 4.313144 0.000000 23 H 3.803096 1.801582 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 -1.461529 1.144994 -0.245402 2 8 0 -2.155540 0.009493 0.217474 3 6 0 -1.472547 -1.134056 -0.241295 4 6 0 -0.282197 -0.706141 -1.028234 5 6 0 -0.272566 0.702533 -1.024580 6 1 0 0.123579 -1.352648 -1.810620 7 1 0 0.160977 1.345687 -1.794354 8 8 0 -1.939578 2.227816 0.052654 9 8 0 -1.958316 -2.211099 0.064791 10 6 0 0.857681 -0.738317 1.419701 11 6 0 1.320140 -1.364539 0.264270 12 6 0 1.286572 1.349358 0.329017 13 6 0 0.835012 0.658363 1.451452 14 1 0 1.117547 2.435361 0.245097 15 1 0 1.188240 -2.451633 0.137445 16 6 0 2.403392 0.787122 -0.482458 17 6 0 2.399733 -0.734321 -0.548219 18 1 0 2.321422 -1.070113 -1.616609 19 1 0 3.384686 -1.121931 -0.164391 20 1 0 0.373113 -1.320121 2.218547 21 1 0 0.325760 1.187341 2.271318 22 1 0 2.383350 1.215811 -1.519292 23 1 0 3.366642 1.132587 -0.012007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577943 0.8581003 0.6509925 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 468.6224623120 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010732 0.000090 -0.002455 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) = -0.514580301817E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033172 -0.000011572 -0.000095859 2 8 -0.000020887 0.000021419 0.000048938 3 6 -0.000053208 0.000100183 -0.000022233 4 6 0.000068674 -0.000232498 -0.000115948 5 6 -0.000068225 0.000234169 0.000249422 6 1 -0.000130532 -0.000072598 -0.000009552 7 1 0.000139037 -0.000033627 -0.000008532 8 8 -0.000009050 -0.000032910 0.000030938 9 8 0.000051943 0.000038500 -0.000050069 10 6 -0.000143168 0.000052809 -0.000147401 11 6 0.000055647 -0.000280314 0.000114095 12 6 -0.000102106 0.000154785 0.000037627 13 6 0.000089308 -0.000070603 -0.000160026 14 1 -0.000122114 -0.000010896 -0.000008492 15 1 0.000057710 -0.000017578 -0.000016411 16 6 0.000132434 -0.000032637 0.000188579 17 6 0.000087453 0.000164968 0.000017424 18 1 -0.000090843 0.000094404 0.000005894 19 1 0.000018468 -0.000023962 0.000125545 20 1 0.000013180 0.000014237 -0.000017251 21 1 -0.000026320 -0.000015027 -0.000009983 22 1 0.000110213 0.000027208 -0.000012638 23 1 -0.000024443 -0.000068459 -0.000144066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280314 RMS 0.000098526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209587 RMS 0.000048578 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 10 17 25 29 30 32 33 34 35 36 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08514 0.00114 0.00384 0.00724 0.00869 Eigenvalues --- 0.00911 0.01228 0.01452 0.01682 0.02016 Eigenvalues --- 0.02209 0.02779 0.02926 0.03065 0.03204 Eigenvalues --- 0.03486 0.03712 0.03855 0.03984 0.04092 Eigenvalues --- 0.04290 0.04399 0.04495 0.04902 0.05898 Eigenvalues --- 0.06547 0.06700 0.07016 0.07181 0.07760 Eigenvalues --- 0.09116 0.09733 0.10340 0.10578 0.11544 Eigenvalues --- 0.13421 0.15003 0.17032 0.17121 0.24623 Eigenvalues --- 0.29656 0.30039 0.31060 0.32230 0.32449 Eigenvalues --- 0.32732 0.33958 0.35265 0.36360 0.36555 Eigenvalues --- 0.36920 0.37115 0.38020 0.40134 0.41095 Eigenvalues --- 0.41404 0.45622 0.49107 0.51896 0.59333 Eigenvalues --- 0.70065 1.18670 1.19557 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D67 D72 1 -0.58819 -0.56194 0.13725 -0.12228 0.12155 D49 D68 D22 D46 D20 1 0.11618 -0.11555 -0.11470 0.11291 -0.11149 RFO step: Lambda0=1.102173765D-08 Lambda=-9.98368863D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02787959 RMS(Int)= 0.00034015 Iteration 2 RMS(Cart)= 0.00046064 RMS(Int)= 0.00008887 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66261 0.00005 0.00000 0.00031 0.00035 2.66296 R2 2.81342 -0.00005 0.00000 0.00054 0.00053 2.81395 R3 2.30660 0.00004 0.00000 -0.00004 -0.00004 2.30657 R4 2.66220 0.00001 0.00000 0.00025 0.00028 2.66249 R5 2.81520 -0.00001 0.00000 -0.00074 -0.00076 2.81444 R6 2.30646 0.00004 0.00000 0.00012 0.00012 2.30657 R7 2.66208 -0.00020 0.00000 -0.00088 -0.00099 2.66108 R8 2.06556 0.00001 0.00000 0.00010 0.00010 2.06566 R9 4.08441 -0.00004 0.00000 -0.00085 -0.00087 4.08354 R10 2.06505 -0.00002 0.00000 0.00030 0.00030 2.06534 R11 4.08877 -0.00003 0.00000 -0.00010 -0.00012 4.08865 R12 2.63279 -0.00021 0.00000 -0.00112 -0.00109 2.63170 R13 2.64037 -0.00001 0.00000 0.00009 0.00016 2.64053 R14 2.07995 0.00000 0.00000 -0.00004 -0.00004 2.07991 R15 2.08321 -0.00001 0.00000 0.00013 0.00013 2.08334 R16 2.81743 -0.00021 0.00000 -0.00138 -0.00138 2.81605 R17 2.63293 -0.00017 0.00000 -0.00145 -0.00142 2.63151 R18 2.08300 -0.00001 0.00000 0.00017 0.00017 2.08317 R19 2.81683 -0.00017 0.00000 -0.00137 -0.00138 2.81545 R20 2.07985 -0.00001 0.00000 0.00001 0.00001 2.07985 R21 2.87780 0.00002 0.00000 0.00068 0.00068 2.87848 R22 2.12054 0.00001 0.00000 0.00067 0.00067 2.12121 R23 2.12837 -0.00001 0.00000 -0.00031 -0.00031 2.12806 R24 2.12150 0.00000 0.00000 -0.00042 -0.00042 2.12108 R25 2.12768 0.00001 0.00000 0.00038 0.00038 2.12806 A1 1.90264 -0.00002 0.00000 -0.00001 -0.00006 1.90258 A2 2.02840 0.00002 0.00000 -0.00018 -0.00016 2.02824 A3 2.35212 0.00001 0.00000 0.00021 0.00023 2.35234 A4 1.88430 -0.00002 0.00000 0.00007 0.00007 1.88437 A5 1.90312 -0.00004 0.00000 -0.00059 -0.00065 1.90247 A6 2.02827 0.00003 0.00000 0.00040 0.00043 2.02870 A7 2.35176 0.00001 0.00000 0.00018 0.00021 2.35197 A8 1.86641 0.00005 0.00000 0.00123 0.00125 1.86766 A9 2.09999 -0.00001 0.00000 0.00304 0.00304 2.10303 A10 1.76092 -0.00005 0.00000 -0.01506 -0.01490 1.74602 A11 2.20282 -0.00003 0.00000 -0.00225 -0.00226 2.20056 A12 1.87339 -0.00001 0.00000 0.00460 0.00429 1.87767 A13 1.54344 0.00003 0.00000 0.00503 0.00516 1.54860 A14 1.86825 0.00003 0.00000 -0.00063 -0.00061 1.86763 A15 2.10667 -0.00003 0.00000 -0.00338 -0.00341 2.10325 A16 1.73069 0.00001 0.00000 0.01519 0.01536 1.74605 A17 2.20114 -0.00002 0.00000 -0.00015 -0.00015 2.20098 A18 1.88125 0.00001 0.00000 -0.00352 -0.00384 1.87741 A19 1.54965 -0.00001 0.00000 -0.00207 -0.00195 1.54770 A20 2.06410 -0.00001 0.00000 -0.00081 -0.00091 2.06319 A21 2.10651 -0.00001 0.00000 0.00048 0.00053 2.10704 A22 2.09989 0.00002 0.00000 0.00034 0.00038 2.10027 A23 1.68397 0.00001 0.00000 0.00526 0.00524 1.68921 A24 1.71418 -0.00001 0.00000 -0.00277 -0.00269 1.71149 A25 1.65306 0.00001 0.00000 0.00278 0.00270 1.65576 A26 2.09317 0.00001 0.00000 0.00174 0.00177 2.09494 A27 2.09707 0.00004 0.00000 -0.00389 -0.00400 2.09307 A28 2.02727 -0.00005 0.00000 0.00004 0.00012 2.02739 A29 1.69328 -0.00003 0.00000 -0.00526 -0.00528 1.68801 A30 1.70763 0.00002 0.00000 0.00346 0.00354 1.71117 A31 1.65747 0.00000 0.00000 -0.00290 -0.00299 1.65449 A32 2.09470 0.00001 0.00000 0.00023 0.00026 2.09496 A33 2.08786 0.00003 0.00000 0.00577 0.00567 2.09352 A34 2.03204 -0.00003 0.00000 -0.00411 -0.00404 2.02800 A35 2.06257 -0.00001 0.00000 0.00076 0.00066 2.06322 A36 2.10003 0.00003 0.00000 0.00030 0.00034 2.10037 A37 2.10797 -0.00002 0.00000 -0.00107 -0.00101 2.10695 A38 1.98072 -0.00002 0.00000 0.00174 0.00135 1.98207 A39 1.92360 0.00000 0.00000 -0.00190 -0.00177 1.92183 A40 1.87307 0.00002 0.00000 0.00271 0.00283 1.87590 A41 1.91955 0.00001 0.00000 -0.00111 -0.00102 1.91853 A42 1.90343 0.00001 0.00000 0.00015 0.00028 1.90371 A43 1.85880 -0.00002 0.00000 -0.00169 -0.00175 1.85705 A44 1.98288 -0.00001 0.00000 -0.00085 -0.00124 1.98164 A45 1.91949 -0.00004 0.00000 0.00113 0.00125 1.92075 A46 1.87775 0.00000 0.00000 -0.00221 -0.00210 1.87565 A47 1.91781 0.00005 0.00000 0.00164 0.00173 1.91954 A48 1.90405 0.00000 0.00000 -0.00052 -0.00039 1.90366 A49 1.85717 0.00000 0.00000 0.00083 0.00077 1.85794 D1 -0.01017 -0.00002 0.00000 -0.00007 0.00000 -0.01018 D2 3.12379 -0.00001 0.00000 0.00100 0.00109 3.12488 D3 0.01125 0.00001 0.00000 -0.00619 -0.00623 0.00502 D4 2.69960 -0.00001 0.00000 -0.01427 -0.01425 2.68535 D5 -1.94188 -0.00002 0.00000 -0.00819 -0.00797 -1.94985 D6 -3.12070 0.00000 0.00000 -0.00754 -0.00761 -3.12832 D7 -0.43236 -0.00002 0.00000 -0.01561 -0.01563 -0.44799 D8 1.20935 -0.00003 0.00000 -0.00953 -0.00936 1.20000 D9 0.00540 0.00002 0.00000 0.00603 0.00596 0.01136 D10 -3.12831 0.00003 0.00000 0.00726 0.00716 -3.12115 D11 0.00167 -0.00001 0.00000 -0.00993 -0.00989 -0.00822 D12 -2.67427 -0.00002 0.00000 -0.01299 -0.01300 -2.68726 D13 1.95775 -0.00003 0.00000 -0.01060 -0.01081 1.94694 D14 3.13331 -0.00002 0.00000 -0.01148 -0.01141 3.12190 D15 0.45737 -0.00003 0.00000 -0.01454 -0.01452 0.44286 D16 -1.19379 -0.00004 0.00000 -0.01215 -0.01233 -1.20613 D17 -0.00764 0.00000 0.00000 0.00953 0.00953 0.00189 D18 -2.66438 0.00003 0.00000 0.01926 0.01923 -2.64515 D19 1.83991 0.00003 0.00000 0.02495 0.02500 1.86492 D20 2.63286 0.00002 0.00000 0.01474 0.01478 2.64764 D21 -0.02389 0.00005 0.00000 0.02448 0.02448 0.00059 D22 -1.80278 0.00005 0.00000 0.03016 0.03025 -1.77252 D23 -1.88524 0.00004 0.00000 0.02407 0.02402 -1.86122 D24 1.74120 0.00007 0.00000 0.03381 0.03372 1.77492 D25 -0.03769 0.00007 0.00000 0.03949 0.03950 0.00180 D26 -0.91426 -0.00007 0.00000 -0.03044 -0.03045 -0.94471 D27 1.20781 -0.00006 0.00000 -0.02799 -0.02796 1.17984 D28 -3.02797 -0.00011 0.00000 -0.02785 -0.02775 -3.05572 D29 1.03648 -0.00004 0.00000 -0.03379 -0.03382 1.00266 D30 -3.12464 -0.00002 0.00000 -0.03134 -0.03134 3.12721 D31 -1.07723 -0.00008 0.00000 -0.03119 -0.03112 -1.10835 D32 -3.01911 -0.00006 0.00000 -0.03336 -0.03338 -3.05249 D33 -0.89704 -0.00005 0.00000 -0.03091 -0.03090 -0.92794 D34 1.15036 -0.00010 0.00000 -0.03076 -0.03068 1.11969 D35 0.97173 -0.00002 0.00000 -0.03001 -0.03000 0.94173 D36 -1.15265 -0.00002 0.00000 -0.02979 -0.02982 -1.18248 D37 3.07845 0.00000 0.00000 -0.02559 -0.02569 3.05276 D38 -0.97110 -0.00007 0.00000 -0.03446 -0.03443 -1.00553 D39 -3.09549 -0.00007 0.00000 -0.03424 -0.03425 -3.12974 D40 1.13562 -0.00004 0.00000 -0.03004 -0.03012 1.10550 D41 3.08224 -0.00005 0.00000 -0.03271 -0.03267 3.04957 D42 0.95786 -0.00005 0.00000 -0.03250 -0.03250 0.92536 D43 -1.09423 -0.00003 0.00000 -0.02829 -0.02836 -1.12259 D44 -1.15133 -0.00002 0.00000 0.00004 0.00016 -1.15117 D45 -2.95563 -0.00001 0.00000 -0.00038 -0.00036 -2.95599 D46 0.58185 0.00000 0.00000 0.00568 0.00565 0.58750 D47 1.82035 -0.00001 0.00000 0.00010 0.00020 1.82055 D48 0.01605 -0.00001 0.00000 -0.00032 -0.00033 0.01573 D49 -2.72966 0.00001 0.00000 0.00575 0.00569 -2.72397 D50 -0.00885 0.00001 0.00000 0.00999 0.00999 0.00114 D51 2.96405 0.00002 0.00000 0.00983 0.00981 2.97386 D52 -2.98120 0.00001 0.00000 0.00991 0.00994 -2.97125 D53 -0.00830 0.00002 0.00000 0.00975 0.00976 0.00146 D54 1.22486 -0.00001 0.00000 -0.03097 -0.03108 1.19378 D55 -0.93290 -0.00004 0.00000 -0.03336 -0.03341 -0.96631 D56 -2.94879 -0.00002 0.00000 -0.03371 -0.03381 -2.98260 D57 -0.52585 -0.00004 0.00000 -0.03808 -0.03807 -0.56392 D58 -2.68362 -0.00006 0.00000 -0.04047 -0.04040 -2.72401 D59 1.58368 -0.00004 0.00000 -0.04082 -0.04080 1.54288 D60 2.99724 -0.00003 0.00000 -0.03265 -0.03269 2.96455 D61 0.83948 -0.00006 0.00000 -0.03504 -0.03502 0.80446 D62 -1.17641 -0.00004 0.00000 -0.03539 -0.03542 -1.21183 D63 1.14792 0.00001 0.00000 0.00089 0.00076 1.14868 D64 -1.82418 -0.00001 0.00000 0.00091 0.00081 -1.82337 D65 2.95063 0.00002 0.00000 0.00177 0.00175 2.95238 D66 -0.02147 0.00000 0.00000 0.00179 0.00179 -0.01967 D67 -0.59406 0.00002 0.00000 0.00615 0.00620 -0.58786 D68 2.71703 0.00000 0.00000 0.00617 0.00624 2.72327 D69 -1.16354 -0.00002 0.00000 -0.03193 -0.03182 -1.19535 D70 0.99810 -0.00002 0.00000 -0.03358 -0.03353 0.96457 D71 3.01547 -0.00003 0.00000 -0.03507 -0.03497 2.98051 D72 0.59893 -0.00005 0.00000 -0.03866 -0.03866 0.56026 D73 2.76056 -0.00005 0.00000 -0.04030 -0.04038 2.72018 D74 -1.50525 -0.00006 0.00000 -0.04179 -0.04181 -1.54706 D75 -2.93170 -0.00004 0.00000 -0.03355 -0.03352 -2.96521 D76 -0.77006 -0.00004 0.00000 -0.03520 -0.03523 -0.80529 D77 1.24731 -0.00005 0.00000 -0.03669 -0.03666 1.21065 D78 -0.04834 0.00005 0.00000 0.05100 0.05100 0.00266 D79 2.11034 0.00003 0.00000 0.05311 0.05306 2.16341 D80 -2.14304 0.00006 0.00000 0.05474 0.05474 -2.08830 D81 -2.21218 0.00006 0.00000 0.05308 0.05312 -2.15905 D82 -0.05350 0.00004 0.00000 0.05519 0.05519 0.00169 D83 1.97631 0.00007 0.00000 0.05681 0.05687 2.03318 D84 2.03861 0.00007 0.00000 0.05566 0.05565 2.09426 D85 -2.08590 0.00005 0.00000 0.05778 0.05771 -2.02818 D86 -0.05609 0.00007 0.00000 0.05940 0.05940 0.00330 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.110264 0.001800 NO RMS Displacement 0.027879 0.001200 NO Predicted change in Energy=-5.378272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782233 -1.082218 0.064123 2 8 0 2.413908 0.092623 0.518568 3 6 0 1.763707 1.192896 -0.074491 4 6 0 0.655521 0.694755 -0.935831 5 6 0 0.668119 -0.710841 -0.851404 6 1 0 0.305568 1.285499 -1.786373 7 1 0 0.330330 -1.405554 -1.624564 8 8 0 2.242539 -2.135304 0.475162 9 8 0 2.208502 2.295511 0.201603 10 6 0 -0.692484 0.816529 1.406835 11 6 0 -1.046019 1.401305 0.193373 12 6 0 -1.026114 -1.307833 0.354591 13 6 0 -0.682946 -0.578269 1.489988 14 1 0 -0.858742 -2.397077 0.327238 15 1 0 -0.896746 2.482457 0.037678 16 6 0 -2.046328 -0.775218 -0.591559 17 6 0 -2.059091 0.745343 -0.680735 18 1 0 -1.915118 1.068301 -1.746012 19 1 0 -3.072185 1.123852 -0.366860 20 1 0 -0.276610 1.425018 2.224268 21 1 0 -0.260761 -1.079668 2.374129 22 1 0 -1.894103 -1.216981 -1.612182 23 1 0 -3.054341 -1.131601 -0.237934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409179 0.000000 3 C 2.279408 1.408928 0.000000 4 C 2.329597 2.360034 1.489338 0.000000 5 C 1.489081 2.360118 2.329833 1.408185 0.000000 6 H 3.348278 3.343771 2.250620 1.093101 2.234052 7 H 2.250385 3.343478 3.348020 2.234144 1.092933 8 O 1.220583 2.234929 3.407097 3.538185 2.503531 9 O 3.407296 2.235033 1.220587 2.503583 3.538327 10 C 3.395930 3.311001 2.892897 2.705555 3.046924 11 C 3.766113 3.713421 2.830150 2.160915 2.913931 12 C 2.832329 3.717784 3.771055 2.916066 2.163620 13 C 2.892086 3.314250 3.401578 3.049046 2.706487 14 H 2.961897 4.116486 4.463915 3.667119 2.562010 15 H 4.459208 4.111324 2.958642 2.559908 3.665573 16 C 3.896415 4.677524 4.319398 3.095049 2.727616 17 C 4.318630 4.676760 3.896360 2.727041 3.096333 18 H 4.644537 4.982041 4.042680 2.721050 3.261715 19 H 5.349567 5.651958 4.845214 3.795213 4.194134 20 H 3.897601 3.453053 3.082380 3.374667 3.861887 21 H 3.083822 3.459946 3.906246 3.865745 3.376821 22 H 4.042723 4.981377 4.642367 3.257724 2.720284 23 H 4.846249 5.654447 5.351970 4.193532 3.796063 6 7 8 9 10 6 H 0.000000 7 H 2.696028 0.000000 8 O 4.535228 2.932222 0.000000 9 O 2.931439 4.534347 4.439382 0.000000 10 C 3.378257 3.895276 4.265640 3.472131 0.000000 11 C 2.399915 3.616309 4.837522 3.375142 1.392638 12 C 3.616971 2.401363 3.373920 4.844609 2.394042 13 C 3.896837 3.378100 3.465932 4.275397 1.397307 14 H 4.402765 2.491293 3.115823 5.607509 3.394177 15 H 2.491069 4.402884 5.600912 3.115187 2.166017 16 C 3.347469 2.667007 4.624079 5.306794 2.891389 17 C 2.665673 3.350598 5.304549 4.625353 2.496123 18 H 2.231647 3.343164 5.699369 4.722657 3.390968 19 H 3.667473 4.422310 6.291056 5.438897 2.983860 20 H 4.055076 4.816017 4.699083 3.320349 1.100640 21 H 4.819183 4.055260 3.314657 4.712639 2.172005 22 H 3.336360 2.232446 4.723572 5.697262 3.833212 23 H 4.419165 3.667941 5.438094 6.295698 3.475463 11 12 13 14 15 11 C 0.000000 12 C 2.714004 0.000000 13 C 2.394107 1.392535 0.000000 14 H 3.805352 1.102368 2.165861 0.000000 15 H 1.102457 3.805715 3.394549 4.888266 0.000000 16 C 2.520712 1.489871 2.496085 2.210198 3.511399 17 C 1.490190 2.520808 2.890980 3.511645 2.210141 18 H 2.151148 3.293763 3.834206 4.174104 2.493685 19 H 2.120422 3.258833 3.471825 4.216402 2.596535 20 H 2.171885 3.394985 2.171966 4.306509 2.506775 21 H 3.395226 2.171718 1.100612 2.506574 4.307228 22 H 3.291610 2.151710 3.390916 2.495185 4.171642 23 H 3.261134 2.120342 2.985868 2.596441 4.218126 16 17 18 19 20 16 C 0.000000 17 C 1.523227 0.000000 18 H 2.179115 1.122429 0.000000 19 H 2.170101 1.126120 1.801097 0.000000 20 H 3.987709 3.475376 4.309881 3.823596 0.000000 21 H 3.475090 3.987085 4.932163 4.502514 2.509216 22 H 1.122497 2.178424 2.289294 2.901414 4.931003 23 H 1.126121 2.170141 2.900293 2.259205 4.507164 21 22 23 21 H 0.000000 22 H 4.310144 0.000000 23 H 3.824874 1.800555 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 -1.464906 1.141043 -0.244181 2 8 0 -2.154393 0.002924 0.219586 3 6 0 -1.469218 -1.138360 -0.242024 4 6 0 -0.278135 -0.705536 -1.024400 5 6 0 -0.276506 0.702646 -1.027044 6 1 0 0.140031 -1.351262 -1.800959 7 1 0 0.142493 1.344760 -1.805910 8 8 0 -1.944859 2.222077 0.057205 9 8 0 -1.954955 -2.217294 0.057631 10 6 0 0.844316 -0.695369 1.437313 11 6 0 1.299859 -1.357649 0.300077 12 6 0 1.307495 1.356337 0.293895 13 6 0 0.848940 0.701927 1.434346 14 1 0 1.160469 2.443404 0.184881 15 1 0 1.148782 -2.444833 0.197028 16 6 0 2.402733 0.756055 -0.518405 17 6 0 2.399909 -0.767162 -0.513483 18 1 0 2.350490 -1.154026 -1.565975 19 1 0 3.373407 -1.135540 -0.083663 20 1 0 0.344816 -1.247913 2.247623 21 1 0 0.354343 1.261280 2.242952 22 1 0 2.352927 1.135254 -1.573737 23 1 0 3.378989 1.123634 -0.094190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578761 0.8581214 0.6509441 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 468.6309509531 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006930 -0.000068 0.000948 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515018375813E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006228 0.000036649 0.000263249 2 8 0.000033268 -0.000051095 -0.000078783 3 6 0.000001194 -0.000035410 0.000012441 4 6 0.000086516 0.000357646 -0.000223756 5 6 0.000068102 -0.000328817 -0.000104204 6 1 -0.000019938 0.000027510 0.000110085 7 1 -0.000095043 -0.000058869 0.000087922 8 8 0.000026727 0.000060192 -0.000080310 9 8 -0.000059865 -0.000081997 0.000041448 10 6 0.000129414 -0.000080316 0.000434198 11 6 -0.000080151 0.000499246 -0.000278886 12 6 0.000125457 -0.000444201 -0.000267845 13 6 0.000199686 0.000152282 0.000405833 14 1 0.000070563 -0.000025302 0.000099816 15 1 0.000121797 -0.000008403 0.000101005 16 6 -0.000399216 0.000353956 -0.000477879 17 6 -0.000188820 -0.000298817 -0.000136111 18 1 -0.000057554 -0.000082877 -0.000026847 19 1 0.000000115 -0.000003161 -0.000020051 20 1 -0.000023585 -0.000024645 0.000041950 21 1 0.000040678 0.000028453 0.000035187 22 1 0.000037550 -0.000005515 0.000019271 23 1 -0.000010665 0.000013490 0.000042267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499246 RMS 0.000179539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551992 RMS 0.000092853 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 11 17 28 29 30 31 32 33 34 35 36 38 39 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08529 0.00128 0.00398 0.00655 0.00811 Eigenvalues --- 0.01010 0.01237 0.01459 0.01679 0.02015 Eigenvalues --- 0.02196 0.02791 0.02979 0.03066 0.03201 Eigenvalues --- 0.03460 0.03725 0.03904 0.03975 0.04087 Eigenvalues --- 0.04285 0.04396 0.04618 0.04920 0.05961 Eigenvalues --- 0.06547 0.06734 0.07071 0.07231 0.07770 Eigenvalues --- 0.09113 0.09737 0.10342 0.10565 0.11534 Eigenvalues --- 0.13402 0.14991 0.17026 0.17068 0.24601 Eigenvalues --- 0.29660 0.30084 0.31017 0.32266 0.32450 Eigenvalues --- 0.32769 0.33965 0.35289 0.36402 0.36606 Eigenvalues --- 0.36932 0.37160 0.38035 0.40134 0.41097 Eigenvalues --- 0.41456 0.45619 0.49801 0.51915 0.59362 Eigenvalues --- 0.70300 1.18670 1.19565 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D67 D72 1 -0.58581 -0.56409 0.13839 -0.12206 0.12187 D49 D68 D46 R12 D22 1 0.11707 -0.11508 0.11421 0.11346 -0.11176 RFO step: Lambda0=9.910970359D-08 Lambda=-6.05163417D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175852 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66296 -0.00007 0.00000 -0.00035 -0.00035 2.66261 R2 2.81395 0.00008 0.00000 0.00025 0.00026 2.81421 R3 2.30657 -0.00007 0.00000 -0.00003 -0.00003 2.30654 R4 2.66249 0.00000 0.00000 0.00013 0.00013 2.66261 R5 2.81444 -0.00003 0.00000 -0.00022 -0.00022 2.81422 R6 2.30657 -0.00009 0.00000 -0.00004 -0.00004 2.30654 R7 2.66108 0.00034 0.00000 0.00067 0.00067 2.66175 R8 2.06566 -0.00006 0.00000 -0.00033 -0.00033 2.06533 R9 4.08354 0.00007 0.00000 0.00275 0.00275 4.08629 R10 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R11 4.08865 -0.00004 0.00000 -0.00231 -0.00231 4.08634 R12 2.63170 0.00050 0.00000 0.00080 0.00080 2.63250 R13 2.64053 0.00003 0.00000 -0.00013 -0.00013 2.64040 R14 2.07991 0.00001 0.00000 -0.00001 -0.00001 2.07990 R15 2.08334 -0.00001 0.00000 -0.00019 -0.00019 2.08316 R16 2.81605 0.00047 0.00000 0.00069 0.00069 2.81674 R17 2.63151 0.00053 0.00000 0.00096 0.00096 2.63247 R18 2.08317 0.00003 0.00000 -0.00002 -0.00002 2.08316 R19 2.81545 0.00055 0.00000 0.00127 0.00127 2.81672 R20 2.07985 0.00003 0.00000 0.00004 0.00004 2.07990 R21 2.87848 -0.00009 0.00000 -0.00043 -0.00043 2.87805 R22 2.12121 -0.00001 0.00000 -0.00013 -0.00013 2.12109 R23 2.12806 0.00002 0.00000 -0.00001 -0.00001 2.12806 R24 2.12108 -0.00001 0.00000 0.00000 0.00000 2.12108 R25 2.12806 -0.00001 0.00000 -0.00001 -0.00001 2.12805 A1 1.90258 0.00002 0.00000 0.00008 0.00008 1.90266 A2 2.02824 -0.00002 0.00000 0.00018 0.00018 2.02842 A3 2.35234 0.00000 0.00000 -0.00027 -0.00027 2.35207 A4 1.88437 0.00005 0.00000 0.00005 0.00005 1.88442 A5 1.90247 0.00006 0.00000 0.00018 0.00018 1.90265 A6 2.02870 -0.00005 0.00000 -0.00028 -0.00028 2.02842 A7 2.35197 -0.00001 0.00000 0.00011 0.00011 2.35208 A8 1.86766 -0.00007 0.00000 -0.00015 -0.00015 1.86751 A9 2.10303 0.00003 0.00000 0.00009 0.00009 2.10312 A10 1.74602 0.00002 0.00000 -0.00016 -0.00016 1.74586 A11 2.20056 0.00006 0.00000 0.00118 0.00118 2.20174 A12 1.87767 0.00001 0.00000 0.00000 0.00000 1.87767 A13 1.54860 -0.00006 0.00000 -0.00193 -0.00193 1.54667 A14 1.86763 -0.00005 0.00000 -0.00014 -0.00014 1.86750 A15 2.10325 0.00002 0.00000 0.00006 0.00006 2.10331 A16 1.74605 0.00002 0.00000 -0.00015 -0.00015 1.74590 A17 2.20098 0.00005 0.00000 0.00072 0.00072 2.20170 A18 1.87741 0.00001 0.00000 0.00009 0.00009 1.87750 A19 1.54770 -0.00006 0.00000 -0.00115 -0.00115 1.54655 A20 2.06319 -0.00002 0.00000 0.00012 0.00012 2.06332 A21 2.10704 0.00005 0.00000 0.00009 0.00009 2.10713 A22 2.10027 -0.00004 0.00000 -0.00018 -0.00018 2.10009 A23 1.68921 0.00001 0.00000 -0.00047 -0.00047 1.68874 A24 1.71149 0.00001 0.00000 -0.00037 -0.00037 1.71113 A25 1.65576 -0.00004 0.00000 -0.00066 -0.00066 1.65510 A26 2.09494 -0.00008 0.00000 -0.00102 -0.00102 2.09392 A27 2.09307 0.00000 0.00000 -0.00015 -0.00015 2.09291 A28 2.02739 0.00010 0.00000 0.00176 0.00176 2.02915 A29 1.68801 0.00002 0.00000 0.00076 0.00076 1.68877 A30 1.71117 0.00000 0.00000 -0.00014 -0.00015 1.71103 A31 1.65449 -0.00002 0.00000 0.00081 0.00080 1.65529 A32 2.09496 -0.00007 0.00000 -0.00099 -0.00099 2.09397 A33 2.09352 -0.00001 0.00000 -0.00069 -0.00069 2.09284 A34 2.02800 0.00008 0.00000 0.00113 0.00113 2.02914 A35 2.06322 -0.00001 0.00000 0.00007 0.00007 2.06329 A36 2.10037 -0.00004 0.00000 -0.00028 -0.00028 2.10009 A37 2.10695 0.00005 0.00000 0.00018 0.00018 2.10714 A38 1.98207 0.00000 0.00000 -0.00004 -0.00004 1.98204 A39 1.92183 -0.00002 0.00000 -0.00056 -0.00056 1.92127 A40 1.87590 -0.00001 0.00000 -0.00049 -0.00049 1.87541 A41 1.91853 0.00002 0.00000 0.00038 0.00038 1.91891 A42 1.90371 -0.00001 0.00000 0.00003 0.00003 1.90374 A43 1.85705 0.00002 0.00000 0.00071 0.00071 1.85776 A44 1.98164 0.00005 0.00000 0.00034 0.00034 1.98198 A45 1.92075 0.00006 0.00000 0.00057 0.00057 1.92132 A46 1.87565 -0.00002 0.00000 -0.00016 -0.00016 1.87549 A47 1.91954 -0.00009 0.00000 -0.00065 -0.00065 1.91889 A48 1.90366 -0.00001 0.00000 0.00009 0.00009 1.90375 A49 1.85794 0.00000 0.00000 -0.00023 -0.00023 1.85771 D1 -0.01018 0.00003 0.00000 0.00121 0.00121 -0.00897 D2 3.12488 0.00000 0.00000 -0.00016 -0.00016 3.12472 D3 0.00502 -0.00002 0.00000 0.00037 0.00037 0.00539 D4 2.68535 0.00002 0.00000 0.00181 0.00181 2.68716 D5 -1.94985 -0.00002 0.00000 0.00037 0.00037 -1.94948 D6 -3.12832 0.00003 0.00000 0.00210 0.00210 -3.12622 D7 -0.44799 0.00007 0.00000 0.00354 0.00354 -0.44444 D8 1.20000 0.00002 0.00000 0.00210 0.00210 1.20210 D9 0.01136 -0.00004 0.00000 -0.00227 -0.00227 0.00909 D10 -3.12115 -0.00005 0.00000 -0.00339 -0.00339 -3.12454 D11 -0.00822 0.00003 0.00000 0.00251 0.00251 -0.00571 D12 -2.68726 -0.00002 0.00000 0.00004 0.00004 -2.68722 D13 1.94694 0.00003 0.00000 0.00240 0.00240 1.94934 D14 3.12190 0.00004 0.00000 0.00392 0.00392 3.12582 D15 0.44286 -0.00001 0.00000 0.00145 0.00145 0.44431 D16 -1.20613 0.00004 0.00000 0.00381 0.00381 -1.20232 D17 0.00189 -0.00001 0.00000 -0.00170 -0.00170 0.00019 D18 -2.64515 -0.00004 0.00000 -0.00301 -0.00301 -2.64816 D19 1.86492 0.00000 0.00000 -0.00189 -0.00189 1.86302 D20 2.64764 0.00003 0.00000 0.00054 0.00054 2.64818 D21 0.00059 -0.00001 0.00000 -0.00077 -0.00077 -0.00017 D22 -1.77252 0.00004 0.00000 0.00035 0.00035 -1.77217 D23 -1.86122 -0.00001 0.00000 -0.00146 -0.00146 -1.86268 D24 1.77492 -0.00004 0.00000 -0.00277 -0.00277 1.77215 D25 0.00180 0.00000 0.00000 -0.00165 -0.00165 0.00015 D26 -0.94471 0.00007 0.00000 0.00134 0.00134 -0.94336 D27 1.17984 -0.00001 0.00000 0.00009 0.00009 1.17994 D28 -3.05572 0.00008 0.00000 0.00170 0.00170 -3.05401 D29 1.00266 0.00001 0.00000 0.00111 0.00111 1.00377 D30 3.12721 -0.00008 0.00000 -0.00014 -0.00014 3.12707 D31 -1.10835 0.00001 0.00000 0.00147 0.00147 -1.10688 D32 -3.05249 0.00005 0.00000 0.00163 0.00163 -3.05086 D33 -0.92794 -0.00003 0.00000 0.00038 0.00038 -0.92756 D34 1.11969 0.00006 0.00000 0.00199 0.00199 1.12168 D35 0.94173 -0.00005 0.00000 0.00130 0.00130 0.94303 D36 -1.18248 0.00002 0.00000 0.00217 0.00217 -1.18030 D37 3.05276 -0.00006 0.00000 0.00088 0.00088 3.05364 D38 -1.00553 -0.00001 0.00000 0.00148 0.00148 -1.00405 D39 -3.12974 0.00006 0.00000 0.00235 0.00235 -3.12738 D40 1.10550 -0.00002 0.00000 0.00106 0.00106 1.10656 D41 3.04957 -0.00004 0.00000 0.00113 0.00113 3.05069 D42 0.92536 0.00003 0.00000 0.00200 0.00200 0.92736 D43 -1.12259 -0.00005 0.00000 0.00070 0.00070 -1.12188 D44 -1.15117 0.00005 0.00000 0.00142 0.00142 -1.14975 D45 -2.95599 0.00006 0.00000 0.00241 0.00241 -2.95358 D46 0.58750 0.00000 0.00000 0.00033 0.00033 0.58783 D47 1.82055 0.00003 0.00000 0.00164 0.00164 1.82218 D48 0.01573 0.00004 0.00000 0.00262 0.00262 0.01835 D49 -2.72397 -0.00002 0.00000 0.00055 0.00055 -2.72342 D50 0.00114 -0.00002 0.00000 -0.00106 -0.00106 0.00009 D51 2.97386 -0.00001 0.00000 -0.00128 -0.00128 2.97258 D52 -2.97125 -0.00001 0.00000 -0.00130 -0.00130 -2.97255 D53 0.00146 0.00000 0.00000 -0.00152 -0.00152 -0.00006 D54 1.19378 -0.00002 0.00000 0.00078 0.00078 1.19457 D55 -0.96631 0.00002 0.00000 0.00095 0.00095 -0.96536 D56 -2.98260 -0.00001 0.00000 0.00101 0.00101 -2.98159 D57 -0.56392 0.00000 0.00000 0.00175 0.00175 -0.56217 D58 -2.72401 0.00003 0.00000 0.00192 0.00192 -2.72210 D59 1.54288 0.00001 0.00000 0.00198 0.00198 1.54486 D60 2.96455 -0.00001 0.00000 0.00036 0.00036 2.96491 D61 0.80446 0.00002 0.00000 0.00052 0.00052 0.80498 D62 -1.21183 0.00000 0.00000 0.00058 0.00058 -1.21125 D63 1.14868 0.00001 0.00000 0.00106 0.00106 1.14974 D64 -1.82337 0.00001 0.00000 0.00133 0.00133 -1.82204 D65 2.95238 0.00000 0.00000 0.00110 0.00110 2.95348 D66 -0.01967 0.00000 0.00000 0.00137 0.00137 -0.01830 D67 -0.58786 0.00003 0.00000 -0.00020 -0.00020 -0.58806 D68 2.72327 0.00003 0.00000 0.00007 0.00007 2.72335 D69 -1.19535 -0.00001 0.00000 0.00104 0.00104 -1.19432 D70 0.96457 0.00000 0.00000 0.00108 0.00108 0.96565 D71 2.98051 0.00001 0.00000 0.00136 0.00137 2.98187 D72 0.56026 0.00000 0.00000 0.00228 0.00228 0.56254 D73 2.72018 0.00001 0.00000 0.00232 0.00232 2.72251 D74 -1.54706 0.00001 0.00000 0.00261 0.00261 -1.54445 D75 -2.96521 -0.00001 0.00000 0.00057 0.00057 -2.96464 D76 -0.80529 0.00000 0.00000 0.00062 0.00062 -0.80468 D77 1.21065 0.00001 0.00000 0.00090 0.00090 1.21155 D78 0.00266 -0.00001 0.00000 -0.00286 -0.00286 -0.00021 D79 2.16341 0.00004 0.00000 -0.00236 -0.00236 2.16104 D80 -2.08830 -0.00002 0.00000 -0.00295 -0.00295 -2.09125 D81 -2.15905 0.00000 0.00000 -0.00240 -0.00240 -2.16146 D82 0.00169 0.00005 0.00000 -0.00190 -0.00190 -0.00021 D83 2.03318 0.00000 0.00000 -0.00249 -0.00249 2.03069 D84 2.09426 -0.00003 0.00000 -0.00349 -0.00349 2.09077 D85 -2.02818 0.00002 0.00000 -0.00299 -0.00299 -2.03117 D86 0.00330 -0.00003 0.00000 -0.00358 -0.00358 -0.00027 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.009806 0.001800 NO RMS Displacement 0.001759 0.001200 NO Predicted change in Energy=-2.976286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782527 -1.083407 0.062708 2 8 0 2.414772 0.090736 0.517588 3 6 0 1.763662 1.191817 -0.073125 4 6 0 0.656201 0.694920 -0.935912 5 6 0 0.667963 -0.711075 -0.852102 6 1 0 0.306025 1.287265 -1.785026 7 1 0 0.328405 -1.405817 -1.624458 8 8 0 2.243433 -2.137089 0.471493 9 8 0 2.206813 2.294108 0.206792 10 6 0 -0.693500 0.817662 1.406874 11 6 0 -1.047080 1.402351 0.192900 12 6 0 -1.024705 -1.307366 0.354244 13 6 0 -0.682036 -0.577059 1.489935 14 1 0 -0.856399 -2.396491 0.328242 15 1 0 -0.896683 2.483326 0.037754 16 6 0 -2.046730 -0.775211 -0.591267 17 6 0 -2.059197 0.745037 -0.681924 18 1 0 -1.914297 1.066235 -1.747606 19 1 0 -3.072642 1.124061 -0.369828 20 1 0 -0.279242 1.426522 2.224843 21 1 0 -0.258605 -1.077671 2.373954 22 1 0 -1.895778 -1.218391 -1.611392 23 1 0 -3.054067 -1.130940 -0.235076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408992 0.000000 3 C 2.279353 1.408995 0.000000 4 C 2.329871 2.360143 1.489220 0.000000 5 C 1.489216 2.360147 2.329884 1.408540 0.000000 6 H 3.348771 3.343730 2.250427 1.092928 2.234885 7 H 2.250545 3.343794 3.348776 2.234869 1.092932 8 O 1.220568 2.234879 3.407111 3.538413 2.503503 9 O 3.407107 2.234880 1.220566 2.503512 3.538423 10 C 3.398758 3.313700 2.892756 2.706548 3.048539 11 C 3.768637 3.716205 2.831143 2.162370 2.915471 12 C 2.831202 3.716366 3.768760 2.915321 2.162397 13 C 2.892652 3.313854 3.399047 3.048531 2.706584 14 H 2.959499 4.113722 4.461140 3.666452 2.560765 15 H 4.460983 4.113449 2.959346 2.560834 3.666627 16 C 3.896906 4.678079 4.319347 3.096111 2.727949 17 C 4.319320 4.677963 3.896729 2.727711 3.096227 18 H 4.643782 4.982323 4.043148 2.721063 3.260188 19 H 5.350951 5.653935 4.845871 3.795904 4.194334 20 H 3.901981 3.457854 3.083699 3.376487 3.864467 21 H 3.083523 3.458065 3.902350 3.864474 3.376442 22 H 4.043608 4.982691 4.644014 3.260311 2.721517 23 H 4.845986 5.653954 5.350882 4.194165 3.796118 6 7 8 9 10 6 H 0.000000 7 H 2.697957 0.000000 8 O 4.535596 2.931741 0.000000 9 O 2.931564 4.535564 4.439247 0.000000 10 C 3.377543 3.895782 4.269785 3.468704 0.000000 11 C 2.399235 3.616705 4.840737 3.373907 1.393059 12 C 3.616549 2.399138 3.373858 4.840978 2.394466 13 C 3.895811 3.377466 3.468326 4.270305 1.397239 14 H 4.403089 2.489625 3.113963 5.603547 3.394225 15 H 2.489898 4.403319 5.603275 3.113851 2.165689 16 C 3.348779 2.665786 4.624897 5.305681 2.891547 17 C 2.665543 3.348908 5.305624 4.624746 2.496693 18 H 2.231610 3.340048 5.698457 4.723441 3.391589 19 H 3.666717 4.420577 6.293137 5.438212 2.985107 20 H 4.054747 4.817519 4.705045 3.317485 1.100633 21 H 4.817556 4.054573 3.316914 4.705717 2.171788 22 H 3.340120 2.232104 4.723927 5.698657 3.834177 23 H 4.420438 3.667023 5.438298 6.293096 3.473517 11 12 13 14 15 11 C 0.000000 12 C 2.714609 0.000000 13 C 2.394499 1.393042 0.000000 14 H 3.806033 1.102360 2.165702 0.000000 15 H 1.102359 3.806034 3.394239 4.888622 0.000000 16 C 2.521110 1.490542 2.496609 2.211546 3.512312 17 C 1.490556 2.521145 2.891623 3.512315 2.211565 18 H 2.151883 3.292891 3.834131 4.173580 2.496236 19 H 2.120615 3.260393 3.473835 4.218213 2.597791 20 H 2.172315 3.395438 2.171789 4.306464 2.506277 21 H 3.395468 2.172303 1.100634 2.506309 4.306469 22 H 3.293030 2.151838 3.391564 2.496079 4.173797 23 H 3.260172 2.120550 2.984791 2.597825 4.218015 16 17 18 19 20 16 C 0.000000 17 C 1.523000 0.000000 18 H 2.178436 1.122427 0.000000 19 H 2.169969 1.126115 1.800939 0.000000 20 H 3.987746 3.475910 4.310865 3.824510 0.000000 21 H 3.475833 3.987830 4.932029 4.504971 2.508713 22 H 1.122430 2.178455 2.288758 2.900616 4.932084 23 H 1.126118 2.169960 2.900758 2.259100 4.504604 21 22 23 21 H 0.000000 22 H 4.310815 0.000000 23 H 3.824197 1.800979 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 -1.467085 1.139688 -0.243281 2 8 0 -2.155142 0.000054 0.218317 3 6 0 -1.467165 -1.139664 -0.243198 4 6 0 -0.277398 -0.704320 -1.025954 5 6 0 -0.277440 0.704220 -1.026144 6 1 0 0.142089 -1.349134 -1.802314 7 1 0 0.142154 1.348823 -1.802628 8 8 0 -1.949417 2.219665 0.058036 9 8 0 -1.949680 -2.219582 0.058032 10 6 0 0.846447 -0.698347 1.436228 11 6 0 1.303405 -1.357305 0.297116 12 6 0 1.303633 1.357303 0.296600 13 6 0 0.846615 0.698892 1.435984 14 1 0 1.153579 2.444301 0.191158 15 1 0 1.153153 -2.444321 0.192156 16 6 0 2.401795 0.761240 -0.516089 17 6 0 2.401594 -0.761760 -0.515943 18 1 0 2.352126 -1.144721 -1.569859 19 1 0 3.376226 -1.129905 -0.088514 20 1 0 0.349427 -1.253884 2.246008 21 1 0 0.349678 1.254829 2.245540 22 1 0 2.352646 1.144038 -1.570081 23 1 0 3.376416 1.129194 -0.088460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577445 0.8580182 0.6508964 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 468.6133247182 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000764 0.000030 -0.000841 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047654139E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000781 0.000049160 0.000009122 2 8 -0.000001395 -0.000000420 0.000003067 3 6 -0.000002052 -0.000058843 0.000021831 4 6 0.000006808 -0.000024695 -0.000004109 5 6 -0.000033961 0.000042336 0.000007420 6 1 -0.000006384 -0.000007282 -0.000007883 7 1 0.000005290 0.000004440 -0.000003139 8 8 0.000003800 0.000011780 -0.000007849 9 8 0.000001644 -0.000009934 -0.000003159 10 6 0.000012774 -0.000000512 0.000003192 11 6 -0.000010096 -0.000034389 -0.000010964 12 6 -0.000018711 0.000016066 -0.000014743 13 6 0.000042874 0.000013579 0.000013270 14 1 -0.000001279 -0.000000471 -0.000000686 15 1 -0.000000413 -0.000000141 -0.000004943 16 6 0.000005090 0.000007151 -0.000010352 17 6 0.000008944 -0.000012703 0.000006994 18 1 -0.000000631 0.000000195 0.000000704 19 1 0.000001876 0.000000204 0.000000463 20 1 -0.000004201 0.000000261 0.000002497 21 1 -0.000005635 0.000000253 0.000004159 22 1 -0.000003844 0.000004933 0.000000417 23 1 0.000000286 -0.000000967 -0.000005310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058843 RMS 0.000015189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065881 RMS 0.000009369 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 11 17 28 29 30 31 32 33 34 35 36 38 39 40 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08518 0.00099 0.00378 0.00689 0.00796 Eigenvalues --- 0.01007 0.01243 0.01464 0.01694 0.02043 Eigenvalues --- 0.02195 0.02785 0.02974 0.03066 0.03208 Eigenvalues --- 0.03451 0.03724 0.03898 0.03973 0.04123 Eigenvalues --- 0.04290 0.04402 0.04623 0.04921 0.05994 Eigenvalues --- 0.06539 0.06751 0.07090 0.07224 0.07775 Eigenvalues --- 0.09121 0.09736 0.10343 0.10563 0.11556 Eigenvalues --- 0.13399 0.14990 0.17031 0.17072 0.24605 Eigenvalues --- 0.29665 0.30139 0.31020 0.32269 0.32450 Eigenvalues --- 0.32782 0.33976 0.35293 0.36422 0.36645 Eigenvalues --- 0.36945 0.37194 0.38054 0.40134 0.41100 Eigenvalues --- 0.41467 0.45613 0.49962 0.51913 0.59328 Eigenvalues --- 0.70383 1.18670 1.19573 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D72 D67 1 -0.58543 -0.56519 0.13877 0.12232 -0.12171 D49 D46 R12 D68 D22 1 0.11764 0.11455 0.11384 -0.11343 -0.11250 RFO step: Lambda0=2.032501285D-09 Lambda=-9.44667357D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039941 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66261 -0.00003 0.00000 -0.00009 -0.00009 2.66252 R2 2.81421 0.00000 0.00000 0.00001 0.00001 2.81422 R3 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R4 2.66261 -0.00003 0.00000 -0.00010 -0.00010 2.66251 R5 2.81422 0.00000 0.00000 0.00007 0.00007 2.81428 R6 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R7 2.66175 -0.00007 0.00000 -0.00016 -0.00016 2.66159 R8 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R9 4.08629 -0.00002 0.00000 -0.00013 -0.00013 4.08616 R10 2.06534 0.00000 0.00000 -0.00002 -0.00002 2.06532 R11 4.08634 -0.00002 0.00000 0.00023 0.00023 4.08656 R12 2.63250 0.00000 0.00000 -0.00002 -0.00002 2.63248 R13 2.64040 -0.00002 0.00000 -0.00001 -0.00001 2.64039 R14 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R15 2.08316 0.00000 0.00000 0.00002 0.00002 2.08318 R16 2.81674 -0.00001 0.00000 -0.00008 -0.00008 2.81667 R17 2.63247 0.00002 0.00000 0.00001 0.00001 2.63247 R18 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R19 2.81672 0.00000 0.00000 -0.00001 -0.00001 2.81670 R20 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R21 2.87805 -0.00002 0.00000 -0.00007 -0.00007 2.87798 R22 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R23 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R24 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R25 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 A1 1.90266 0.00002 0.00000 0.00010 0.00010 1.90276 A2 2.02842 -0.00002 0.00000 -0.00004 -0.00004 2.02838 A3 2.35207 -0.00001 0.00000 -0.00007 -0.00007 2.35200 A4 1.88442 -0.00003 0.00000 -0.00015 -0.00015 1.88427 A5 1.90265 0.00002 0.00000 0.00014 0.00014 1.90278 A6 2.02842 -0.00001 0.00000 -0.00004 -0.00004 2.02838 A7 2.35208 -0.00001 0.00000 -0.00010 -0.00010 2.35199 A8 1.86751 -0.00001 0.00000 -0.00009 -0.00009 1.86742 A9 2.10312 0.00001 0.00000 0.00023 0.00023 2.10335 A10 1.74586 0.00000 0.00000 -0.00022 -0.00022 1.74564 A11 2.20174 -0.00001 0.00000 -0.00011 -0.00011 2.20163 A12 1.87767 0.00000 0.00000 -0.00007 -0.00007 1.87760 A13 1.54667 0.00000 0.00000 0.00022 0.00022 1.54690 A14 1.86750 -0.00001 0.00000 0.00000 0.00000 1.86750 A15 2.10331 0.00001 0.00000 0.00007 0.00007 2.10338 A16 1.74590 0.00000 0.00000 -0.00054 -0.00054 1.74535 A17 2.20170 0.00000 0.00000 0.00008 0.00008 2.20179 A18 1.87750 0.00001 0.00000 0.00002 0.00002 1.87752 A19 1.54655 0.00000 0.00000 0.00016 0.00016 1.54671 A20 2.06332 0.00000 0.00000 -0.00006 -0.00006 2.06326 A21 2.10713 0.00000 0.00000 0.00003 0.00003 2.10716 A22 2.10009 0.00000 0.00000 0.00004 0.00004 2.10013 A23 1.68874 0.00000 0.00000 -0.00004 -0.00004 1.68870 A24 1.71113 0.00000 0.00000 -0.00005 -0.00005 1.71108 A25 1.65510 0.00000 0.00000 0.00005 0.00005 1.65515 A26 2.09392 -0.00001 0.00000 -0.00001 -0.00001 2.09391 A27 2.09291 0.00001 0.00000 0.00018 0.00018 2.09310 A28 2.02915 0.00000 0.00000 -0.00015 -0.00015 2.02899 A29 1.68877 -0.00001 0.00000 0.00001 0.00001 1.68878 A30 1.71103 0.00000 0.00000 0.00001 0.00001 1.71103 A31 1.65529 0.00000 0.00000 -0.00012 -0.00012 1.65517 A32 2.09397 -0.00001 0.00000 -0.00003 -0.00003 2.09394 A33 2.09284 0.00001 0.00000 0.00012 0.00012 2.09296 A34 2.02914 0.00000 0.00000 -0.00005 -0.00005 2.02909 A35 2.06329 -0.00001 0.00000 -0.00007 -0.00007 2.06322 A36 2.10009 0.00000 0.00000 0.00004 0.00004 2.10013 A37 2.10714 0.00001 0.00000 0.00006 0.00006 2.10720 A38 1.98204 -0.00001 0.00000 -0.00004 -0.00004 1.98199 A39 1.92127 0.00001 0.00000 0.00005 0.00005 1.92132 A40 1.87541 0.00000 0.00000 0.00002 0.00002 1.87543 A41 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A42 1.90374 0.00000 0.00000 0.00002 0.00002 1.90376 A43 1.85776 0.00000 0.00000 -0.00004 -0.00004 1.85773 A44 1.98198 0.00000 0.00000 -0.00004 -0.00004 1.98194 A45 1.92132 0.00000 0.00000 -0.00003 -0.00003 1.92129 A46 1.87549 0.00000 0.00000 0.00001 0.00001 1.87550 A47 1.91889 0.00000 0.00000 -0.00004 -0.00004 1.91885 A48 1.90375 0.00000 0.00000 0.00008 0.00008 1.90384 A49 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 D1 -0.00897 0.00000 0.00000 -0.00036 -0.00036 -0.00932 D2 3.12472 -0.00001 0.00000 -0.00061 -0.00061 3.12412 D3 0.00539 0.00000 0.00000 0.00038 0.00038 0.00577 D4 2.68716 0.00000 0.00000 0.00069 0.00069 2.68786 D5 -1.94948 0.00000 0.00000 0.00057 0.00057 -1.94891 D6 -3.12622 0.00001 0.00000 0.00069 0.00069 -3.12553 D7 -0.44444 0.00000 0.00000 0.00101 0.00101 -0.44344 D8 1.20210 0.00000 0.00000 0.00089 0.00089 1.20299 D9 0.00909 0.00000 0.00000 0.00020 0.00020 0.00929 D10 -3.12454 0.00000 0.00000 0.00023 0.00023 -3.12432 D11 -0.00571 0.00000 0.00000 0.00003 0.00003 -0.00568 D12 -2.68722 0.00000 0.00000 0.00002 0.00002 -2.68720 D13 1.94934 0.00000 0.00000 -0.00016 -0.00016 1.94918 D14 3.12582 0.00000 0.00000 0.00000 0.00000 3.12583 D15 0.44431 0.00000 0.00000 -0.00001 -0.00001 0.44431 D16 -1.20232 0.00000 0.00000 -0.00019 -0.00019 -1.20250 D17 0.00019 0.00000 0.00000 -0.00024 -0.00024 -0.00005 D18 -2.64816 0.00000 0.00000 -0.00057 -0.00057 -2.64873 D19 1.86302 -0.00001 0.00000 -0.00084 -0.00084 1.86218 D20 2.64818 0.00000 0.00000 -0.00012 -0.00012 2.64806 D21 -0.00017 0.00000 0.00000 -0.00045 -0.00045 -0.00062 D22 -1.77217 0.00000 0.00000 -0.00072 -0.00072 -1.77289 D23 -1.86268 0.00000 0.00000 0.00007 0.00007 -1.86261 D24 1.77215 0.00001 0.00000 -0.00026 -0.00026 1.77190 D25 0.00015 0.00000 0.00000 -0.00053 -0.00053 -0.00038 D26 -0.94336 0.00002 0.00000 0.00076 0.00076 -0.94261 D27 1.17994 0.00001 0.00000 0.00072 0.00072 1.18066 D28 -3.05401 0.00001 0.00000 0.00057 0.00057 -3.05344 D29 1.00377 0.00001 0.00000 0.00055 0.00055 1.00432 D30 3.12707 0.00000 0.00000 0.00052 0.00052 3.12759 D31 -1.10688 0.00000 0.00000 0.00036 0.00036 -1.10652 D32 -3.05086 0.00001 0.00000 0.00050 0.00050 -3.05035 D33 -0.92756 0.00000 0.00000 0.00047 0.00047 -0.92709 D34 1.12168 -0.00001 0.00000 0.00031 0.00031 1.12199 D35 0.94303 -0.00001 0.00000 0.00017 0.00017 0.94319 D36 -1.18030 -0.00001 0.00000 0.00019 0.00019 -1.18011 D37 3.05364 0.00000 0.00000 0.00027 0.00027 3.05391 D38 -1.00405 -0.00001 0.00000 0.00038 0.00038 -1.00367 D39 -3.12738 0.00000 0.00000 0.00041 0.00041 -3.12697 D40 1.10656 0.00000 0.00000 0.00049 0.00049 1.10704 D41 3.05069 -0.00001 0.00000 0.00023 0.00023 3.05092 D42 0.92736 0.00000 0.00000 0.00025 0.00025 0.92762 D43 -1.12188 0.00001 0.00000 0.00033 0.00033 -1.12155 D44 -1.14975 0.00000 0.00000 -0.00010 -0.00010 -1.14984 D45 -2.95358 0.00000 0.00000 -0.00001 -0.00001 -2.95360 D46 0.58783 0.00000 0.00000 -0.00002 -0.00002 0.58781 D47 1.82218 0.00000 0.00000 0.00001 0.00001 1.82220 D48 0.01835 0.00000 0.00000 0.00010 0.00010 0.01844 D49 -2.72342 0.00000 0.00000 0.00009 0.00009 -2.72334 D50 0.00009 0.00000 0.00000 -0.00017 -0.00017 -0.00008 D51 2.97258 0.00000 0.00000 0.00008 0.00008 2.97266 D52 -2.97255 0.00000 0.00000 -0.00028 -0.00028 -2.97283 D53 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00009 D54 1.19457 0.00000 0.00000 0.00028 0.00028 1.19485 D55 -0.96536 0.00000 0.00000 0.00039 0.00039 -0.96498 D56 -2.98159 0.00000 0.00000 0.00037 0.00037 -2.98122 D57 -0.56217 0.00000 0.00000 0.00026 0.00026 -0.56190 D58 -2.72210 0.00000 0.00000 0.00037 0.00037 -2.72173 D59 1.54486 0.00000 0.00000 0.00035 0.00035 1.54522 D60 2.96491 0.00000 0.00000 0.00023 0.00023 2.96513 D61 0.80498 0.00000 0.00000 0.00033 0.00033 0.80531 D62 -1.21125 0.00000 0.00000 0.00032 0.00032 -1.21093 D63 1.14974 0.00000 0.00000 0.00002 0.00002 1.14976 D64 -1.82204 0.00000 0.00000 -0.00022 -0.00022 -1.82227 D65 2.95348 0.00000 0.00000 0.00003 0.00003 2.95351 D66 -0.01830 0.00000 0.00000 -0.00022 -0.00022 -0.01852 D67 -0.58806 0.00001 0.00000 0.00013 0.00013 -0.58793 D68 2.72335 0.00000 0.00000 -0.00011 -0.00011 2.72323 D69 -1.19432 0.00000 0.00000 0.00017 0.00017 -1.19414 D70 0.96565 0.00000 0.00000 0.00017 0.00017 0.96581 D71 2.98187 0.00000 0.00000 0.00016 0.00016 2.98203 D72 0.56254 0.00000 0.00000 0.00014 0.00014 0.56268 D73 2.72251 -0.00001 0.00000 0.00013 0.00013 2.72264 D74 -1.54445 0.00000 0.00000 0.00012 0.00012 -1.54433 D75 -2.96464 0.00000 0.00000 0.00024 0.00024 -2.96440 D76 -0.80468 0.00000 0.00000 0.00023 0.00023 -0.80444 D77 1.21155 0.00000 0.00000 0.00023 0.00023 1.21178 D78 -0.00021 0.00000 0.00000 -0.00031 -0.00031 -0.00052 D79 2.16104 0.00000 0.00000 -0.00040 -0.00040 2.16064 D80 -2.09125 0.00000 0.00000 -0.00035 -0.00035 -2.09160 D81 -2.16146 0.00000 0.00000 -0.00034 -0.00034 -2.16179 D82 -0.00021 0.00000 0.00000 -0.00043 -0.00043 -0.00064 D83 2.03069 0.00000 0.00000 -0.00038 -0.00038 2.03031 D84 2.09077 0.00000 0.00000 -0.00030 -0.00030 2.09047 D85 -2.03117 0.00000 0.00000 -0.00039 -0.00039 -2.03156 D86 -0.00027 0.00000 0.00000 -0.00034 -0.00034 -0.00062 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002011 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-4.621676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782180 -1.083486 0.062470 2 8 0 2.414194 0.090390 0.518214 3 6 0 1.763410 1.191584 -0.072520 4 6 0 0.656251 0.695096 -0.935989 5 6 0 0.667852 -0.710832 -0.852508 6 1 0 0.306391 1.287572 -1.785146 7 1 0 0.328154 -1.405420 -1.624924 8 8 0 2.243212 -2.137367 0.470606 9 8 0 2.206518 2.293778 0.207856 10 6 0 -0.693306 0.817860 1.406751 11 6 0 -1.047110 1.402283 0.192728 12 6 0 -1.024523 -1.307248 0.354403 13 6 0 -0.681627 -0.576844 1.489967 14 1 0 -0.856106 -2.396363 0.328449 15 1 0 -0.896911 2.483270 0.037401 16 6 0 -2.046723 -0.775329 -0.591042 17 6 0 -2.059137 0.744860 -0.682049 18 1 0 -1.914008 1.065765 -1.747796 19 1 0 -3.072588 1.124069 -0.370218 20 1 0 -0.279153 1.426911 2.224629 21 1 0 -0.258104 -1.077335 2.374010 22 1 0 -1.896021 -1.218741 -1.611099 23 1 0 -3.054003 -1.130950 -0.234583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408946 0.000000 3 C 2.279148 1.408941 0.000000 4 C 2.329805 2.360242 1.489255 0.000000 5 C 1.489222 2.360200 2.329767 1.408452 0.000000 6 H 3.348665 3.343883 2.250602 1.092931 2.234746 7 H 2.250585 3.343958 3.348783 2.234826 1.092920 8 O 1.220569 2.234816 3.406920 3.538333 2.503475 9 O 3.406921 2.234809 1.220569 2.503497 3.538298 10 C 3.398563 3.312893 2.891948 2.706437 3.048590 11 C 3.768407 3.715862 2.830861 2.162302 2.915282 12 C 2.830702 3.715508 3.768156 2.915389 2.162517 13 C 2.892192 3.312644 3.398074 3.048444 2.706702 14 H 2.958875 4.112762 4.460494 3.666489 2.560883 15 H 4.460931 4.113450 2.959366 2.560736 3.666431 16 C 3.896477 4.677574 4.319112 3.096321 2.727901 17 C 4.318897 4.677569 3.896531 2.727690 3.095895 18 H 4.643075 4.981916 4.042992 2.720782 3.259423 19 H 5.350634 5.653546 4.845623 3.795833 4.194086 20 H 3.902066 3.457204 3.082911 3.376394 3.864652 21 H 3.083182 3.456694 3.901285 3.864408 3.376704 22 H 4.043302 4.982545 4.644172 3.260773 2.721558 23 H 4.845530 5.653279 5.350505 4.194330 3.796121 6 7 8 9 10 6 H 0.000000 7 H 2.697843 0.000000 8 O 4.535405 2.931627 0.000000 9 O 2.931722 4.535571 4.439079 0.000000 10 C 3.377607 3.895819 4.269996 3.467659 0.000000 11 C 2.399398 3.616408 4.840719 3.373587 1.393047 12 C 3.616918 2.399397 3.373529 4.840299 2.394415 13 C 3.895972 3.377683 3.468287 4.269152 1.397233 14 H 4.403415 2.490001 3.113368 5.602823 3.394181 15 H 2.489841 4.402956 5.603421 3.113878 2.165679 16 C 3.349417 2.665702 4.624477 5.305443 2.891569 17 C 2.665911 3.348414 5.305285 4.624597 2.496780 18 H 2.231762 3.339034 5.697705 4.723487 3.391569 19 H 3.666913 4.420141 6.292986 5.437954 2.985359 20 H 4.054698 4.817674 4.705635 3.316231 1.100632 21 H 4.817678 4.054973 3.317107 4.704359 2.171809 22 H 3.341036 2.232038 4.723412 5.698879 3.834278 23 H 4.421057 3.667066 5.437891 6.292663 3.473432 11 12 13 14 15 11 C 0.000000 12 C 2.714444 0.000000 13 C 2.394442 1.393045 0.000000 14 H 3.805865 1.102365 2.165691 0.000000 15 H 1.102370 3.805891 3.394200 4.888475 0.000000 16 C 2.521015 1.490536 2.496695 2.211511 3.512190 17 C 1.490516 2.521073 2.891728 3.512218 2.211436 18 H 2.151834 3.292661 3.834063 4.173282 2.496144 19 H 2.120583 3.260513 3.474203 4.218337 2.597527 20 H 2.172324 3.395431 2.171807 4.306483 2.506289 21 H 3.395442 2.172342 1.100633 2.506343 4.306475 22 H 3.293055 2.151869 3.391666 2.496009 4.173807 23 H 3.259983 2.120560 2.984841 2.597889 4.217773 16 17 18 19 20 16 C 0.000000 17 C 1.522962 0.000000 18 H 2.178376 1.122434 0.000000 19 H 2.169995 1.126109 1.800952 0.000000 20 H 3.987753 3.475963 4.310840 3.824686 0.000000 21 H 3.475902 3.987933 4.931955 4.505362 2.508786 22 H 1.122426 2.178410 2.288663 2.900492 4.932195 23 H 1.126119 2.169943 2.900856 2.259172 4.504462 21 22 23 21 H 0.000000 22 H 4.310900 0.000000 23 H 3.824223 1.800952 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 -1.466918 1.139576 -0.243278 2 8 0 -2.154714 -0.000021 0.218660 3 6 0 -1.466843 -1.139573 -0.243261 4 6 0 -0.277287 -0.704200 -1.026388 5 6 0 -0.277342 0.704253 -1.026338 6 1 0 0.142072 -1.348783 -1.803014 7 1 0 0.142395 1.349060 -1.802559 8 8 0 -1.949504 2.219526 0.057731 9 8 0 -1.949238 -2.219553 0.057947 10 6 0 0.846123 -0.699046 1.435872 11 6 0 1.303543 -1.357235 0.296515 12 6 0 1.303137 1.357209 0.297374 13 6 0 0.845862 0.698187 1.436305 14 1 0 1.152825 2.444219 0.192375 15 1 0 1.153673 -2.444256 0.190955 16 6 0 2.401653 0.761858 -0.515347 17 6 0 2.401651 -0.761104 -0.516151 18 1 0 2.352146 -1.143372 -1.570323 19 1 0 3.376313 -1.129476 -0.089000 20 1 0 0.349197 -1.255165 2.245308 21 1 0 0.348653 1.253621 2.246040 22 1 0 2.352820 1.145291 -1.569119 23 1 0 3.376087 1.129695 -0.087192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577927 0.8581631 0.6510105 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 468.6279581334 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 0.000044 -0.000054 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) = -0.515047772146E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007943 -0.000034175 -0.000013557 2 8 -0.000004581 0.000001566 -0.000006811 3 6 -0.000005593 0.000038710 -0.000006087 4 6 0.000026121 0.000011544 -0.000001252 5 6 -0.000010659 -0.000024770 0.000027128 6 1 -0.000002884 0.000009515 0.000008608 7 1 0.000004877 -0.000000905 -0.000002700 8 8 -0.000002764 -0.000006001 0.000006685 9 8 0.000002298 0.000006091 -0.000001502 10 6 0.000000283 0.000012676 0.000003436 11 6 -0.000003573 0.000028783 -0.000001757 12 6 -0.000018702 -0.000011178 -0.000000878 13 6 0.000007938 -0.000014894 -0.000002647 14 1 0.000000473 0.000000716 -0.000000290 15 1 0.000003496 0.000001163 0.000003200 16 6 -0.000002977 -0.000006105 0.000000775 17 6 0.000003561 -0.000011711 -0.000008610 18 1 -0.000004859 0.000004873 0.000000936 19 1 -0.000002602 -0.000003253 0.000000635 20 1 0.000001622 0.000000440 -0.000001034 21 1 0.000000234 0.000000027 -0.000002585 22 1 0.000000292 -0.000000544 -0.000000194 23 1 0.000000056 -0.000002568 -0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038710 RMS 0.000010656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041414 RMS 0.000006252 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 11 17 28 29 30 31 32 33 34 35 36 38 39 40 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 --- -0.08546 -0.00153 0.00379 0.00755 0.00845 Eigenvalues --- 0.00972 0.01248 0.01470 0.01742 0.02145 Eigenvalues --- 0.02244 0.02774 0.02969 0.03075 0.03217 Eigenvalues --- 0.03461 0.03724 0.03915 0.03973 0.04162 Eigenvalues --- 0.04316 0.04403 0.04623 0.04922 0.06017 Eigenvalues --- 0.06531 0.06762 0.07107 0.07220 0.07768 Eigenvalues --- 0.09133 0.09736 0.10333 0.10553 0.11557 Eigenvalues --- 0.13387 0.14991 0.17048 0.17078 0.24614 Eigenvalues --- 0.29669 0.30178 0.31020 0.32269 0.32451 Eigenvalues --- 0.32789 0.33986 0.35295 0.36436 0.36669 Eigenvalues --- 0.36956 0.37260 0.38070 0.40134 0.41102 Eigenvalues --- 0.41465 0.45606 0.50086 0.51914 0.59330 Eigenvalues --- 0.70450 1.18670 1.19582 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D67 D72 1 -0.58373 -0.56597 0.13699 -0.12141 0.11992 D49 D46 R12 D68 D57 1 0.11793 0.11516 0.11372 -0.11151 -0.11138 RFO step: Lambda0=5.240504627D-10 Lambda=-1.53030573D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08034267 RMS(Int)= 0.00256846 Iteration 2 RMS(Cart)= 0.00366388 RMS(Int)= 0.00071021 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00071020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66252 0.00002 0.00000 0.00656 0.00684 2.66936 R2 2.81422 0.00000 0.00000 -0.00485 -0.00505 2.80917 R3 2.30654 0.00001 0.00000 -0.00008 -0.00008 2.30646 R4 2.66251 0.00002 0.00000 0.00432 0.00470 2.66721 R5 2.81428 0.00000 0.00000 -0.00136 -0.00140 2.81288 R6 2.30654 0.00001 0.00000 -0.00034 -0.00034 2.30620 R7 2.66159 0.00004 0.00000 0.01126 0.01029 2.67187 R8 2.06534 0.00000 0.00000 0.00070 0.00070 2.06604 R9 4.08616 0.00000 0.00000 -0.01583 -0.01593 4.07023 R10 2.06532 0.00000 0.00000 0.00135 0.00135 2.06667 R11 4.08656 0.00000 0.00000 -0.00796 -0.00815 4.07842 R12 2.63248 0.00001 0.00000 0.00288 0.00306 2.63554 R13 2.64039 0.00002 0.00000 0.00268 0.00329 2.64368 R14 2.07989 0.00000 0.00000 -0.00018 -0.00018 2.07971 R15 2.08318 0.00000 0.00000 -0.00037 -0.00037 2.08281 R16 2.81667 0.00002 0.00000 0.00565 0.00577 2.82243 R17 2.63247 0.00000 0.00000 0.00078 0.00120 2.63367 R18 2.08317 0.00000 0.00000 -0.00086 -0.00086 2.08231 R19 2.81670 0.00000 0.00000 -0.00610 -0.00627 2.81043 R20 2.07990 0.00000 0.00000 -0.00088 -0.00088 2.07901 R21 2.87798 0.00001 0.00000 0.00231 0.00218 2.88016 R22 2.12108 0.00000 0.00000 -0.00100 -0.00100 2.12008 R23 2.12806 0.00000 0.00000 0.00077 0.00077 2.12882 R24 2.12109 0.00000 0.00000 0.00053 0.00053 2.12162 R25 2.12804 0.00000 0.00000 0.00055 0.00055 2.12859 A1 1.90276 -0.00002 0.00000 -0.00924 -0.00985 1.89291 A2 2.02838 0.00001 0.00000 0.00233 0.00264 2.03102 A3 2.35200 0.00001 0.00000 0.00690 0.00719 2.35920 A4 1.88427 0.00002 0.00000 0.01103 0.01099 1.89526 A5 1.90278 -0.00002 0.00000 -0.00811 -0.00847 1.89431 A6 2.02838 0.00001 0.00000 0.00292 0.00308 2.03146 A7 2.35199 0.00001 0.00000 0.00509 0.00523 2.35722 A8 1.86742 0.00001 0.00000 0.00151 0.00144 1.86886 A9 2.10335 -0.00001 0.00000 -0.02230 -0.02195 2.08140 A10 1.74564 0.00000 0.00000 0.06178 0.06350 1.80914 A11 2.20163 0.00000 0.00000 0.01437 0.01426 2.21588 A12 1.87760 0.00000 0.00000 -0.01381 -0.01691 1.86070 A13 1.54690 0.00000 0.00000 -0.02993 -0.02853 1.51837 A14 1.86750 0.00000 0.00000 0.00467 0.00486 1.87236 A15 2.10338 0.00000 0.00000 0.00393 0.00382 2.10720 A16 1.74535 0.00001 0.00000 -0.02420 -0.02294 1.72241 A17 2.20179 0.00000 0.00000 -0.00893 -0.00885 2.19294 A18 1.87752 0.00000 0.00000 0.01820 0.01552 1.89304 A19 1.54671 0.00000 0.00000 0.00457 0.00576 1.55246 A20 2.06326 0.00000 0.00000 0.00336 0.00244 2.06570 A21 2.10716 0.00000 0.00000 -0.00363 -0.00318 2.10398 A22 2.10013 0.00000 0.00000 0.00012 0.00054 2.10067 A23 1.68870 0.00000 0.00000 -0.02425 -0.02467 1.66403 A24 1.71108 0.00000 0.00000 0.01217 0.01295 1.72403 A25 1.65515 0.00000 0.00000 0.00424 0.00364 1.65879 A26 2.09391 0.00000 0.00000 -0.00132 -0.00090 2.09301 A27 2.09310 -0.00001 0.00000 0.00219 0.00151 2.09460 A28 2.02899 0.00001 0.00000 0.00252 0.00280 2.03179 A29 1.68878 -0.00001 0.00000 0.00357 0.00314 1.69192 A30 1.71103 0.00000 0.00000 -0.00472 -0.00386 1.70717 A31 1.65517 0.00001 0.00000 0.00713 0.00631 1.66148 A32 2.09394 0.00000 0.00000 0.00212 0.00224 2.09618 A33 2.09296 0.00000 0.00000 -0.01444 -0.01484 2.07811 A34 2.02909 0.00000 0.00000 0.00993 0.01036 2.03945 A35 2.06322 0.00000 0.00000 0.00391 0.00325 2.06647 A36 2.10013 0.00000 0.00000 -0.00114 -0.00090 2.09923 A37 2.10720 0.00000 0.00000 -0.00163 -0.00130 2.10589 A38 1.98199 0.00000 0.00000 -0.00339 -0.00606 1.97593 A39 1.92132 0.00000 0.00000 0.00933 0.01002 1.93135 A40 1.87543 0.00000 0.00000 -0.00708 -0.00614 1.86929 A41 1.91890 0.00000 0.00000 -0.00045 0.00030 1.91920 A42 1.90376 0.00000 0.00000 0.00178 0.00259 1.90635 A43 1.85773 0.00000 0.00000 -0.00022 -0.00061 1.85712 A44 1.98194 0.00001 0.00000 0.01078 0.00860 1.99054 A45 1.92129 0.00000 0.00000 -0.00883 -0.00798 1.91331 A46 1.87550 0.00000 0.00000 0.00573 0.00621 1.88171 A47 1.91885 0.00000 0.00000 0.00527 0.00556 1.92441 A48 1.90384 -0.00001 0.00000 -0.00911 -0.00812 1.89572 A49 1.85773 0.00000 0.00000 -0.00493 -0.00524 1.85249 D1 -0.00932 0.00000 0.00000 -0.02477 -0.02420 -0.03353 D2 3.12412 0.00000 0.00000 -0.02610 -0.02534 3.09877 D3 0.00577 0.00000 0.00000 0.03987 0.03937 0.04513 D4 2.68786 0.00000 0.00000 0.03660 0.03647 2.72432 D5 -1.94891 0.00000 0.00000 0.02824 0.03016 -1.91874 D6 -3.12553 0.00000 0.00000 0.04161 0.04088 -3.08465 D7 -0.44344 0.00000 0.00000 0.03834 0.03798 -0.40546 D8 1.20299 -0.00001 0.00000 0.02998 0.03167 1.23466 D9 0.00929 0.00000 0.00000 0.00117 0.00067 0.00996 D10 -3.12432 0.00000 0.00000 0.01167 0.01082 -3.11349 D11 -0.00568 0.00000 0.00000 0.02399 0.02419 0.01851 D12 -2.68720 0.00000 0.00000 0.03118 0.03084 -2.65636 D13 1.94918 0.00000 0.00000 0.03416 0.03250 1.98168 D14 3.12583 0.00000 0.00000 0.01070 0.01127 3.13710 D15 0.44431 0.00000 0.00000 0.01789 0.01792 0.46223 D16 -1.20250 0.00000 0.00000 0.02086 0.01959 -1.18292 D17 -0.00005 0.00000 0.00000 -0.03776 -0.03792 -0.03797 D18 -2.64873 0.00000 0.00000 -0.03897 -0.03943 -2.68816 D19 1.86218 0.00001 0.00000 -0.05554 -0.05532 1.80685 D20 2.64806 0.00000 0.00000 -0.05828 -0.05802 2.59004 D21 -0.00062 0.00000 0.00000 -0.05949 -0.05953 -0.06015 D22 -1.77289 0.00001 0.00000 -0.07606 -0.07543 -1.84832 D23 -1.86261 -0.00001 0.00000 -0.10236 -0.10306 -1.96567 D24 1.77190 0.00000 0.00000 -0.10356 -0.10458 1.66732 D25 -0.00038 0.00000 0.00000 -0.12014 -0.12047 -0.12085 D26 -0.94261 -0.00001 0.00000 0.08231 0.08193 -0.86067 D27 1.18066 -0.00001 0.00000 0.07789 0.07790 1.25856 D28 -3.05344 0.00000 0.00000 0.08338 0.08381 -2.96963 D29 1.00432 0.00000 0.00000 0.10497 0.10410 1.10842 D30 3.12759 0.00000 0.00000 0.10055 0.10007 -3.05553 D31 -1.10652 0.00001 0.00000 0.10604 0.10598 -1.00054 D32 -3.05035 0.00000 0.00000 0.10596 0.10581 -2.94455 D33 -0.92709 0.00000 0.00000 0.10155 0.10177 -0.82531 D34 1.12199 0.00001 0.00000 0.10704 0.10768 1.22967 D35 0.94319 0.00000 0.00000 0.10609 0.10596 1.04915 D36 -1.18011 0.00000 0.00000 0.10411 0.10376 -1.07634 D37 3.05391 0.00000 0.00000 0.09329 0.09254 -3.13674 D38 -1.00367 0.00000 0.00000 0.10518 0.10541 -0.89826 D39 -3.12697 0.00000 0.00000 0.10320 0.10322 -3.02376 D40 1.10704 0.00000 0.00000 0.09238 0.09199 1.19903 D41 3.05092 0.00000 0.00000 0.10911 0.10918 -3.12308 D42 0.92762 0.00000 0.00000 0.10712 0.10699 1.03461 D43 -1.12155 0.00000 0.00000 0.09631 0.09576 -1.02579 D44 -1.14984 0.00000 0.00000 -0.00825 -0.00728 -1.15713 D45 -2.95360 0.00000 0.00000 -0.00725 -0.00711 -2.96071 D46 0.58781 0.00000 0.00000 -0.01744 -0.01755 0.57025 D47 1.82220 0.00000 0.00000 -0.00918 -0.00851 1.81369 D48 0.01844 0.00000 0.00000 -0.00818 -0.00833 0.01011 D49 -2.72334 0.00000 0.00000 -0.01837 -0.01878 -2.74211 D50 -0.00008 0.00000 0.00000 -0.02899 -0.02898 -0.02906 D51 2.97266 0.00000 0.00000 -0.02160 -0.02200 2.95065 D52 -2.97283 0.00000 0.00000 -0.02768 -0.02739 -3.00022 D53 -0.00009 0.00000 0.00000 -0.02029 -0.02041 -0.02050 D54 1.19485 0.00000 0.00000 0.07301 0.07183 1.26668 D55 -0.96498 0.00000 0.00000 0.06499 0.06441 -0.90057 D56 -2.98122 0.00000 0.00000 0.07227 0.07138 -2.90984 D57 -0.56190 0.00000 0.00000 0.09841 0.09822 -0.46368 D58 -2.72173 0.00000 0.00000 0.09039 0.09080 -2.63093 D59 1.54522 0.00000 0.00000 0.09767 0.09776 1.64298 D60 2.96513 0.00000 0.00000 0.08944 0.08894 3.05408 D61 0.80531 0.00000 0.00000 0.08142 0.08152 0.88683 D62 -1.21093 0.00000 0.00000 0.08870 0.08849 -1.12245 D63 1.14976 0.00000 0.00000 -0.00298 -0.00429 1.14547 D64 -1.82227 0.00000 0.00000 -0.01045 -0.01134 -1.83360 D65 2.95351 0.00000 0.00000 -0.00579 -0.00632 2.94719 D66 -0.01852 0.00000 0.00000 -0.01327 -0.01337 -0.03189 D67 -0.58793 0.00000 0.00000 -0.01037 -0.01029 -0.59821 D68 2.72323 0.00000 0.00000 -0.01784 -0.01733 2.70590 D69 -1.19414 0.00000 0.00000 0.08565 0.08654 -1.10760 D70 0.96581 0.00000 0.00000 0.08976 0.09018 1.05600 D71 2.98203 0.00000 0.00000 0.09044 0.09125 3.07329 D72 0.56268 0.00000 0.00000 0.09131 0.09102 0.65369 D73 2.72264 0.00000 0.00000 0.09541 0.09466 2.81729 D74 -1.54433 0.00000 0.00000 0.09610 0.09573 -1.44860 D75 -2.96440 0.00000 0.00000 0.08542 0.08562 -2.87878 D76 -0.80444 0.00000 0.00000 0.08953 0.08926 -0.71518 D77 1.21178 0.00000 0.00000 0.09021 0.09033 1.30210 D78 -0.00052 0.00000 0.00000 -0.12610 -0.12639 -0.12690 D79 2.16064 0.00000 0.00000 -0.12577 -0.12627 2.03437 D80 -2.09160 0.00000 0.00000 -0.13398 -0.13413 -2.22573 D81 -2.16179 0.00000 0.00000 -0.13553 -0.13534 -2.29713 D82 -0.00064 0.00000 0.00000 -0.13520 -0.13522 -0.13585 D83 2.03031 0.00000 0.00000 -0.14340 -0.14308 1.88723 D84 2.09047 0.00000 0.00000 -0.13603 -0.13627 1.95420 D85 -2.03156 0.00000 0.00000 -0.13571 -0.13615 -2.16771 D86 -0.00062 0.00000 0.00000 -0.14391 -0.14401 -0.14463 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.341009 0.001800 NO RMS Displacement 0.080377 0.001200 NO Predicted change in Energy=-4.326107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.769538 -1.126228 -0.020253 2 8 0 2.420383 0.007560 0.514790 3 6 0 1.793394 1.166641 0.009273 4 6 0 0.677430 0.749924 -0.883278 5 6 0 0.643941 -0.663544 -0.873941 6 1 0 0.371744 1.409338 -1.700005 7 1 0 0.252953 -1.297113 -1.675038 8 8 0 2.230687 -2.212819 0.290151 9 8 0 2.266264 2.235799 0.359476 10 6 0 -0.725828 0.857436 1.388922 11 6 0 -1.084802 1.414465 0.161748 12 6 0 -0.996241 -1.300127 0.376026 13 6 0 -0.663006 -0.536242 1.493066 14 1 0 -0.784002 -2.381319 0.362553 15 1 0 -0.978345 2.499226 -0.001807 16 6 0 -2.061172 -0.813130 -0.540798 17 6 0 -2.044635 0.698948 -0.731281 18 1 0 -1.824566 0.953487 -1.802387 19 1 0 -3.076031 1.099315 -0.519842 20 1 0 -0.344764 1.493728 2.202005 21 1 0 -0.214352 -1.006479 2.380732 22 1 0 -1.990989 -1.325384 -1.536450 23 1 0 -3.048760 -1.119959 -0.094052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412567 0.000000 3 C 2.293183 1.411429 0.000000 4 C 2.336120 2.354481 1.488514 0.000000 5 C 1.486550 2.352594 2.334713 1.413895 0.000000 6 H 3.347311 3.326743 2.236430 1.093304 2.247957 7 H 2.251121 3.345933 3.358563 2.235492 1.093635 8 O 1.220528 2.239761 3.419191 3.545051 2.504621 9 O 3.419672 2.238956 1.220388 2.505325 3.543930 10 C 3.485333 3.374172 2.888861 2.672749 3.051261 11 C 3.825638 3.793461 2.892867 2.153871 2.894707 12 C 2.799430 3.660959 3.741860 2.930825 2.158206 13 C 2.924976 3.280248 3.336967 3.016289 2.706850 14 H 2.870951 3.999750 4.399522 3.673222 2.553173 15 H 4.549189 4.245777 3.075458 2.564886 3.659992 16 C 3.878574 4.676765 4.368037 3.171809 2.729651 17 C 4.287743 4.686906 3.936702 2.726782 3.017478 18 H 4.518717 4.927847 4.051812 2.673235 3.093594 19 H 5.355573 5.698505 4.898550 3.787167 4.131736 20 H 4.033965 3.563906 3.080062 3.334231 3.884946 21 H 3.116871 3.384057 3.791742 3.812347 3.383366 22 H 4.059566 5.044257 4.787588 3.442964 2.796391 23 H 4.818867 5.617251 5.355900 4.243093 3.801655 6 7 8 9 10 6 H 0.000000 7 H 2.709172 0.000000 8 O 4.531711 2.934607 0.000000 9 O 2.917825 4.546882 4.449300 0.000000 10 C 3.324263 3.871426 4.401674 3.451414 0.000000 11 C 2.363826 3.537800 4.915907 3.455913 1.394669 12 C 3.677294 2.401533 3.354615 4.811132 2.398783 13 C 3.879650 3.384492 3.554064 4.189255 1.398975 14 H 4.467547 2.530327 3.020262 5.533707 3.397992 15 H 2.427854 4.327585 5.708458 3.275272 2.166418 16 C 3.493165 2.622196 4.590170 5.369652 2.880582 17 C 2.698512 3.186510 5.272578 4.704840 2.501926 18 H 2.245454 3.065535 5.554213 4.801341 3.376522 19 H 3.657328 4.261394 6.307739 5.532171 3.037324 20 H 3.968146 4.814304 4.901696 3.280709 1.100537 21 H 4.778293 4.092934 3.435694 4.555359 2.172435 22 H 3.617729 2.248395 4.684715 5.865217 3.863047 23 H 4.547117 3.664998 5.405045 6.302086 3.391949 11 12 13 14 15 11 C 0.000000 12 C 2.724476 0.000000 13 C 2.399079 1.393680 0.000000 14 H 3.812976 1.101909 2.167259 0.000000 15 H 1.102175 3.818136 3.398257 4.897985 0.000000 16 C 2.531610 1.487216 2.483574 2.215045 3.526291 17 C 1.493568 2.514271 2.895222 3.503386 2.215877 18 H 2.148855 3.241972 3.798489 4.109826 2.519423 19 H 2.128116 3.299307 3.542532 4.259910 2.574568 20 H 2.171771 3.400624 2.173626 4.311903 2.503845 21 H 3.397432 2.171733 1.100166 2.507535 4.306988 22 H 3.348406 2.155859 3.400625 2.485564 4.243610 23 H 3.216500 2.113355 2.924293 2.632233 4.170567 16 17 18 19 20 16 C 0.000000 17 C 1.524118 0.000000 18 H 2.183694 1.122714 0.000000 19 H 2.165137 1.126401 1.797874 0.000000 20 H 3.973741 3.482155 4.303119 3.876059 0.000000 21 H 3.461714 3.992874 4.892110 4.586600 2.509977 22 H 1.121897 2.179241 2.300363 2.844287 4.963214 23 H 1.126524 2.173189 2.952327 2.259915 4.406226 21 22 23 21 H 0.000000 22 H 4.313056 0.000000 23 H 3.764479 1.800442 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 -1.458749 1.163855 -0.242764 2 8 0 -2.156243 0.027124 0.222735 3 6 0 -1.486963 -1.129132 -0.232532 4 6 0 -0.294451 -0.707508 -1.017276 5 6 0 -0.260846 0.705804 -0.994459 6 1 0 0.083410 -1.361368 -1.807846 7 1 0 0.201557 1.344653 -1.752149 8 8 0 -1.945262 2.248811 0.032671 9 8 0 -1.990428 -2.200139 0.065484 10 6 0 0.897245 -0.833674 1.371767 11 6 0 1.365415 -1.382226 0.178030 12 6 0 1.259928 1.330851 0.403546 13 6 0 0.826335 0.559294 1.480133 14 1 0 1.050620 2.412418 0.378936 15 1 0 1.273359 -2.465606 -0.002534 16 6 0 2.403112 0.849037 -0.416697 17 6 0 2.402713 -0.661580 -0.619108 18 1 0 2.280323 -0.907956 -1.707596 19 1 0 3.410419 -1.064975 -0.318144 20 1 0 0.443639 -1.475348 2.142272 21 1 0 0.299524 1.023670 2.327003 22 1 0 2.423757 1.368665 -1.410786 23 1 0 3.346436 1.151160 0.119883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567960 0.8534698 0.6459616 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 468.1692875383 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.021123 -0.001024 -0.001192 Ang= -2.43 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) = -0.508026440779E-01 A.U. after 15 cycles NFock= 14 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 -0.000028608 0.006086114 0.001196764 2 8 0.001614468 -0.000131219 0.000706943 3 6 0.001110286 -0.005834278 0.000353716 4 6 -0.002950255 -0.001798535 -0.000374242 5 6 -0.000709788 0.002542716 -0.002076858 6 1 -0.000302000 -0.001500971 -0.001402627 7 1 0.000726395 0.000374412 -0.000045714 8 8 -0.000461239 0.001133698 0.000174436 9 8 -0.000340561 -0.001063789 0.000207868 10 6 -0.000147563 -0.002836533 0.000065151 11 6 0.000284770 -0.004150092 0.000594646 12 6 0.002932168 0.000909547 0.000096304 13 6 -0.000359998 0.003189756 0.001413907 14 1 -0.000354269 -0.000281830 0.000046702 15 1 -0.000270771 -0.000252851 -0.000285234 16 6 -0.000839051 0.001888524 -0.001502716 17 6 -0.000928405 0.001753378 0.000513670 18 1 0.000206864 -0.000691991 -0.000125761 19 1 0.000446688 0.000337889 0.000420686 20 1 0.000059218 -0.000182057 0.000107725 21 1 0.000162704 0.000084355 0.000300337 22 1 0.000480143 0.000118443 -0.000044853 23 1 -0.000331194 0.000305314 -0.000340852 ------------------------------------------------------------------- Cartesian Forces: Max 0.006086114 RMS 0.001562902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006091785 RMS 0.000995767 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 10 18 25 30 33 37 38 41 42 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 --- -0.08405 0.00128 0.00191 0.00670 0.00793 Eigenvalues --- 0.00923 0.01218 0.01447 0.01695 0.02118 Eigenvalues --- 0.02233 0.02734 0.02981 0.03070 0.03289 Eigenvalues --- 0.03332 0.03707 0.03861 0.03986 0.04113 Eigenvalues --- 0.04350 0.04395 0.04652 0.04933 0.05972 Eigenvalues --- 0.06498 0.06782 0.07090 0.07284 0.07739 Eigenvalues --- 0.09101 0.09766 0.10361 0.10760 0.11572 Eigenvalues --- 0.13400 0.15070 0.17093 0.17208 0.24639 Eigenvalues --- 0.29673 0.30342 0.31218 0.32296 0.32452 Eigenvalues --- 0.32803 0.34075 0.35322 0.36509 0.36739 Eigenvalues --- 0.37009 0.37553 0.38230 0.40136 0.41107 Eigenvalues --- 0.41689 0.45672 0.50112 0.51999 0.59802 Eigenvalues --- 0.70767 1.18670 1.19617 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D22 D67 1 -0.58512 -0.56297 0.13723 -0.12033 -0.11939 D72 D49 D20 D46 R12 1 0.11866 0.11771 -0.11498 0.11319 0.11133 RFO step: Lambda0=1.027159521D-05 Lambda=-1.08081221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04761790 RMS(Int)= 0.00088740 Iteration 2 RMS(Cart)= 0.00129117 RMS(Int)= 0.00024213 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00024213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66936 -0.00317 0.00000 -0.00690 -0.00683 2.66254 R2 2.80917 0.00029 0.00000 0.00439 0.00431 2.81348 R3 2.30646 -0.00114 0.00000 0.00016 0.00016 2.30662 R4 2.66721 -0.00305 0.00000 -0.00532 -0.00518 2.66203 R5 2.81288 0.00112 0.00000 0.00254 0.00255 2.81543 R6 2.30620 -0.00100 0.00000 0.00027 0.00027 2.30647 R7 2.67187 -0.00609 0.00000 -0.01005 -0.01034 2.66154 R8 2.06604 0.00023 0.00000 -0.00038 -0.00038 2.06567 R9 4.07023 -0.00016 0.00000 0.01635 0.01632 4.08654 R10 2.06667 -0.00044 0.00000 -0.00154 -0.00154 2.06513 R11 4.07842 -0.00044 0.00000 0.00905 0.00900 4.08742 R12 2.63554 -0.00011 0.00000 -0.00329 -0.00325 2.63230 R13 2.64368 -0.00400 0.00000 -0.00359 -0.00339 2.64029 R14 2.07971 -0.00001 0.00000 0.00024 0.00024 2.07995 R15 2.08281 -0.00023 0.00000 0.00043 0.00043 2.08323 R16 2.82243 -0.00191 0.00000 -0.00556 -0.00550 2.81693 R17 2.63367 0.00075 0.00000 -0.00087 -0.00072 2.63295 R18 2.08231 0.00021 0.00000 0.00075 0.00075 2.08306 R19 2.81043 0.00198 0.00000 0.00635 0.00625 2.81668 R20 2.07901 0.00027 0.00000 0.00080 0.00080 2.07981 R21 2.88016 -0.00182 0.00000 -0.00246 -0.00252 2.87765 R22 2.12008 0.00002 0.00000 0.00030 0.00030 2.12037 R23 2.12882 0.00007 0.00000 -0.00039 -0.00039 2.12843 R24 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 R25 2.12859 -0.00021 0.00000 -0.00090 -0.00090 2.12769 A1 1.89291 0.00303 0.00000 0.01024 0.01000 1.90292 A2 2.03102 -0.00185 0.00000 -0.00282 -0.00270 2.02832 A3 2.35920 -0.00118 0.00000 -0.00740 -0.00728 2.35191 A4 1.89526 -0.00391 0.00000 -0.01135 -0.01140 1.88386 A5 1.89431 0.00292 0.00000 0.00922 0.00909 1.90340 A6 2.03146 -0.00192 0.00000 -0.00331 -0.00328 2.02818 A7 2.35722 -0.00100 0.00000 -0.00569 -0.00566 2.35156 A8 1.86886 -0.00125 0.00000 -0.00250 -0.00258 1.86628 A9 2.08140 0.00122 0.00000 0.01810 0.01836 2.09976 A10 1.80914 0.00006 0.00000 -0.04405 -0.04341 1.76573 A11 2.21588 -0.00030 0.00000 -0.01254 -0.01263 2.20325 A12 1.86070 0.00046 0.00000 0.01186 0.01074 1.87144 A13 1.51837 0.00027 0.00000 0.02205 0.02262 1.54099 A14 1.87236 -0.00078 0.00000 -0.00417 -0.00416 1.86820 A15 2.10720 0.00069 0.00000 0.00025 0.00020 2.10740 A16 1.72241 -0.00028 0.00000 0.00461 0.00496 1.72737 A17 2.19294 0.00014 0.00000 0.00669 0.00676 2.19970 A18 1.89304 -0.00010 0.00000 -0.00945 -0.01035 1.88269 A19 1.55246 0.00032 0.00000 -0.00028 0.00017 1.55263 A20 2.06570 0.00020 0.00000 -0.00137 -0.00168 2.06402 A21 2.10398 0.00018 0.00000 0.00242 0.00256 2.10655 A22 2.10067 -0.00041 0.00000 -0.00079 -0.00065 2.10003 A23 1.66403 0.00037 0.00000 0.01771 0.01751 1.68154 A24 1.72403 0.00005 0.00000 -0.00988 -0.00963 1.71440 A25 1.65879 -0.00029 0.00000 -0.00572 -0.00592 1.65288 A26 2.09301 -0.00031 0.00000 0.00036 0.00054 2.09355 A27 2.09460 0.00134 0.00000 0.00421 0.00403 2.09863 A28 2.03179 -0.00106 0.00000 -0.00553 -0.00552 2.02628 A29 1.69192 0.00072 0.00000 0.00295 0.00279 1.69470 A30 1.70717 0.00008 0.00000 0.00007 0.00038 1.70755 A31 1.66148 -0.00062 0.00000 -0.00367 -0.00399 1.65748 A32 2.09618 -0.00035 0.00000 -0.00219 -0.00217 2.09402 A33 2.07811 0.00013 0.00000 0.00906 0.00898 2.08709 A34 2.03945 0.00014 0.00000 -0.00662 -0.00650 2.03294 A35 2.06647 -0.00070 0.00000 -0.00383 -0.00404 2.06244 A36 2.09923 0.00013 0.00000 0.00096 0.00103 2.10026 A37 2.10589 0.00053 0.00000 0.00207 0.00218 2.10807 A38 1.97593 -0.00047 0.00000 0.00479 0.00400 1.97993 A39 1.93135 0.00010 0.00000 -0.00668 -0.00652 1.92483 A40 1.86929 0.00042 0.00000 0.00306 0.00339 1.87268 A41 1.91920 0.00018 0.00000 0.00008 0.00032 1.91952 A42 1.90635 -0.00021 0.00000 -0.00307 -0.00284 1.90351 A43 1.85712 0.00002 0.00000 0.00173 0.00162 1.85873 A44 1.99054 -0.00071 0.00000 -0.00671 -0.00732 1.98322 A45 1.91331 0.00040 0.00000 0.00536 0.00561 1.91892 A46 1.88171 -0.00008 0.00000 -0.00356 -0.00347 1.87824 A47 1.92441 -0.00029 0.00000 -0.00634 -0.00632 1.91809 A48 1.89572 0.00062 0.00000 0.00776 0.00809 1.90381 A49 1.85249 0.00011 0.00000 0.00441 0.00434 1.85682 D1 -0.03353 0.00022 0.00000 0.02107 0.02124 -0.01229 D2 3.09877 0.00022 0.00000 0.02267 0.02287 3.12164 D3 0.04513 -0.00033 0.00000 -0.02980 -0.03004 0.01509 D4 2.72432 -0.00024 0.00000 -0.02266 -0.02278 2.70154 D5 -1.91874 0.00011 0.00000 -0.02014 -0.01954 -1.93828 D6 -3.08465 -0.00033 0.00000 -0.03191 -0.03218 -3.11682 D7 -0.40546 -0.00024 0.00000 -0.02477 -0.02492 -0.43038 D8 1.23466 0.00011 0.00000 -0.02225 -0.02167 1.21299 D9 0.00996 0.00005 0.00000 -0.00474 -0.00487 0.00509 D10 -3.11349 -0.00011 0.00000 -0.01421 -0.01448 -3.12797 D11 0.01851 -0.00030 0.00000 -0.01415 -0.01412 0.00439 D12 -2.65636 0.00046 0.00000 -0.01529 -0.01546 -2.67182 D13 1.98168 -0.00024 0.00000 -0.02096 -0.02142 1.96026 D14 3.13710 -0.00010 0.00000 -0.00205 -0.00189 3.13521 D15 0.46223 0.00066 0.00000 -0.00319 -0.00323 0.45901 D16 -1.18292 -0.00004 0.00000 -0.00885 -0.00919 -1.19211 D17 -0.03797 0.00050 0.00000 0.02657 0.02645 -0.01152 D18 -2.68816 0.00023 0.00000 0.02139 0.02117 -2.66699 D19 1.80685 -0.00019 0.00000 0.02605 0.02601 1.83286 D20 2.59004 0.00016 0.00000 0.03889 0.03899 2.62903 D21 -0.06015 -0.00011 0.00000 0.03371 0.03371 -0.02645 D22 -1.84832 -0.00053 0.00000 0.03836 0.03854 -1.80978 D23 -1.96567 0.00076 0.00000 0.07231 0.07199 -1.89368 D24 1.66732 0.00049 0.00000 0.06713 0.06671 1.73403 D25 -0.12085 0.00007 0.00000 0.07179 0.07155 -0.04930 D26 -0.86067 0.00113 0.00000 -0.04409 -0.04425 -0.90492 D27 1.25856 0.00090 0.00000 -0.04151 -0.04156 1.21701 D28 -2.96963 -0.00025 0.00000 -0.05025 -0.05016 -3.01979 D29 1.10842 -0.00006 0.00000 -0.06102 -0.06140 1.04702 D30 -3.05553 -0.00028 0.00000 -0.05844 -0.05871 -3.11424 D31 -1.00054 -0.00143 0.00000 -0.06718 -0.06731 -1.06786 D32 -2.94455 -0.00021 0.00000 -0.06489 -0.06487 -3.00942 D33 -0.82531 -0.00043 0.00000 -0.06231 -0.06218 -0.88749 D34 1.22967 -0.00158 0.00000 -0.07105 -0.07078 1.15890 D35 1.04915 -0.00102 0.00000 -0.06831 -0.06836 0.98079 D36 -1.07634 -0.00085 0.00000 -0.06676 -0.06687 -1.14321 D37 -3.13674 -0.00088 0.00000 -0.05924 -0.05947 3.08697 D38 -0.89826 -0.00003 0.00000 -0.06288 -0.06281 -0.96107 D39 -3.02376 0.00014 0.00000 -0.06132 -0.06131 -3.08507 D40 1.19903 0.00011 0.00000 -0.05380 -0.05391 1.14512 D41 -3.12308 -0.00029 0.00000 -0.06778 -0.06778 3.09232 D42 1.03461 -0.00012 0.00000 -0.06623 -0.06629 0.96832 D43 -1.02579 -0.00015 0.00000 -0.05871 -0.05888 -1.08468 D44 -1.15713 0.00047 0.00000 0.00452 0.00481 -1.15232 D45 -2.96071 0.00026 0.00000 0.00519 0.00525 -2.95546 D46 0.57025 0.00061 0.00000 0.00923 0.00924 0.57949 D47 1.81369 0.00026 0.00000 0.00608 0.00626 1.81995 D48 0.01011 0.00004 0.00000 0.00676 0.00670 0.01681 D49 -2.74211 0.00039 0.00000 0.01079 0.01069 -2.73142 D50 -0.02906 0.00036 0.00000 0.01857 0.01856 -0.01050 D51 2.95065 0.00005 0.00000 0.01324 0.01307 2.96372 D52 -3.00022 0.00052 0.00000 0.01668 0.01679 -2.98343 D53 -0.02050 0.00020 0.00000 0.01135 0.01130 -0.00920 D54 1.26668 0.00006 0.00000 -0.03498 -0.03543 1.23125 D55 -0.90057 0.00064 0.00000 -0.02587 -0.02612 -0.92669 D56 -2.90984 0.00034 0.00000 -0.03196 -0.03229 -2.94213 D57 -0.46368 -0.00045 0.00000 -0.05302 -0.05311 -0.51680 D58 -2.63093 0.00013 0.00000 -0.04392 -0.04380 -2.67474 D59 1.64298 -0.00016 0.00000 -0.05000 -0.04998 1.59300 D60 3.05408 -0.00025 0.00000 -0.05031 -0.05048 3.00360 D61 0.88683 0.00033 0.00000 -0.04120 -0.04117 0.84566 D62 -1.12245 0.00003 0.00000 -0.04729 -0.04734 -1.16979 D63 1.14547 -0.00048 0.00000 0.00253 0.00206 1.14753 D64 -1.83360 -0.00013 0.00000 0.00800 0.00769 -1.82591 D65 2.94719 -0.00002 0.00000 0.00389 0.00367 2.95086 D66 -0.03189 0.00033 0.00000 0.00935 0.00930 -0.02259 D67 -0.59821 -0.00021 0.00000 0.00308 0.00308 -0.59514 D68 2.70590 0.00015 0.00000 0.00855 0.00871 2.71461 D69 -1.10760 -0.00036 0.00000 -0.04988 -0.04957 -1.15717 D70 1.05600 -0.00040 0.00000 -0.05136 -0.05121 1.00478 D71 3.07329 -0.00009 0.00000 -0.05105 -0.05079 3.02250 D72 0.65369 0.00014 0.00000 -0.04678 -0.04689 0.60681 D73 2.81729 0.00010 0.00000 -0.04826 -0.04853 2.76876 D74 -1.44860 0.00041 0.00000 -0.04795 -0.04811 -1.49671 D75 -2.87878 -0.00015 0.00000 -0.04670 -0.04663 -2.92542 D76 -0.71518 -0.00019 0.00000 -0.04818 -0.04828 -0.76346 D77 1.30210 0.00012 0.00000 -0.04787 -0.04785 1.25425 D78 -0.12690 0.00020 0.00000 0.06758 0.06739 -0.05951 D79 2.03437 -0.00002 0.00000 0.06470 0.06451 2.09888 D80 -2.22573 0.00031 0.00000 0.07094 0.07083 -2.15490 D81 -2.29713 0.00027 0.00000 0.07277 0.07277 -2.22436 D82 -0.13585 0.00006 0.00000 0.06989 0.06989 -0.06596 D83 1.88723 0.00039 0.00000 0.07613 0.07621 1.96344 D84 1.95420 0.00028 0.00000 0.07240 0.07228 2.02648 D85 -2.16771 0.00006 0.00000 0.06952 0.06939 -2.09831 D86 -0.14463 0.00039 0.00000 0.07576 0.07572 -0.06891 Item Value Threshold Converged? Maximum Force 0.006092 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.217521 0.001800 NO RMS Displacement 0.047571 0.001200 NO Predicted change in Energy=-6.345910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773870 -1.097622 0.030184 2 8 0 2.415638 0.057586 0.518837 3 6 0 1.772938 1.179929 -0.039447 4 6 0 0.664297 0.717288 -0.920681 5 6 0 0.659413 -0.690180 -0.869030 6 1 0 0.332566 1.334242 -1.759846 7 1 0 0.300924 -1.361034 -1.653696 8 8 0 2.228557 -2.166488 0.405258 9 8 0 2.222404 2.270242 0.275023 10 6 0 -0.705115 0.831905 1.401848 11 6 0 -1.063260 1.404636 0.183643 12 6 0 -1.009356 -1.303365 0.362902 13 6 0 -0.670812 -0.561886 1.492890 14 1 0 -0.821842 -2.389367 0.340201 15 1 0 -0.931503 2.487529 0.024679 16 6 0 -2.053213 -0.789566 -0.568784 17 6 0 -2.052206 0.727335 -0.702530 18 1 0 -1.869380 1.016533 -1.771839 19 1 0 -3.073170 1.120897 -0.437112 20 1 0 -0.304603 1.452126 2.218166 21 1 0 -0.235244 -1.050601 2.377614 22 1 0 -1.939955 -1.263644 -1.579441 23 1 0 -3.052106 -1.122970 -0.169230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408955 0.000000 3 C 2.278615 1.408687 0.000000 4 C 2.330064 2.361063 1.489864 0.000000 5 C 1.488828 2.360012 2.329260 1.408424 0.000000 6 H 3.345972 3.340873 2.249056 1.093103 2.235769 7 H 2.252645 3.347297 3.350987 2.233556 1.092822 8 O 1.220613 2.234817 3.406444 3.538529 2.503100 9 O 3.406411 2.234420 1.220530 2.503811 3.537781 10 C 3.427814 3.334423 2.887767 2.698623 3.055416 11 C 3.786047 3.745615 2.853818 2.162505 2.909292 12 C 2.810583 3.688778 3.750972 2.920913 2.162971 13 C 2.898792 3.295254 3.369553 3.040416 2.713785 14 H 2.915894 4.062113 4.429095 3.667388 2.558045 15 H 4.491368 4.165594 3.004652 2.563989 3.664365 16 C 3.885902 4.676668 4.335728 3.127187 2.731002 17 C 4.301883 4.679950 3.908484 2.725267 3.064303 18 H 4.581508 4.952591 4.036627 2.689523 3.181624 19 H 5.351074 5.671991 4.862755 3.790171 4.171179 20 H 3.950764 3.497452 3.080111 3.366172 3.879379 21 H 3.090175 3.422032 3.853601 3.848812 3.386889 22 H 4.051044 5.011947 4.704062 3.337691 2.755043 23 H 4.830161 5.635901 5.348013 4.214603 3.801632 6 7 8 9 10 6 H 0.000000 7 H 2.697551 0.000000 8 O 4.531839 2.933226 0.000000 9 O 2.930575 4.538524 4.438645 0.000000 10 C 3.365328 3.893256 4.311610 3.450930 0.000000 11 C 2.393832 3.589672 4.861903 3.399001 1.392951 12 C 3.641947 2.405582 3.351247 4.818989 2.394023 13 C 3.896455 3.388792 3.487697 4.227865 1.397182 14 H 4.428105 2.508724 3.059222 5.566294 3.393716 15 H 2.472342 4.375758 5.638324 3.171280 2.165396 16 C 3.408978 2.654350 4.601981 5.324973 2.886161 17 C 2.678319 3.286826 5.284538 4.648490 2.500799 18 H 2.224781 3.221336 5.627118 4.743851 3.385541 19 H 3.659806 4.361716 6.294823 5.465458 3.012138 20 H 4.030442 4.824091 4.774715 3.291030 1.100664 21 H 4.809206 4.078640 3.347493 4.635614 2.171803 22 H 3.456285 2.244223 4.704322 5.766508 3.847627 23 H 4.474814 3.674660 5.413351 6.287424 3.434849 11 12 13 14 15 11 C 0.000000 12 C 2.714463 0.000000 13 C 2.394860 1.393297 0.000000 14 H 3.804899 1.102306 2.165916 0.000000 15 H 1.102400 3.806748 3.394486 4.888322 0.000000 16 C 2.522039 1.490525 2.492664 2.214022 3.514226 17 C 1.490656 2.519211 2.896586 3.509261 2.209772 18 H 2.150433 3.267825 3.819218 4.142246 2.504181 19 H 2.122636 3.282742 3.511124 4.242010 2.582184 20 H 2.171889 3.395793 2.171722 4.307129 2.505284 21 H 3.395190 2.173064 1.100590 2.507478 4.305746 22 H 3.316139 2.154132 3.397412 2.490472 4.202556 23 H 3.235557 2.118617 2.957706 2.614835 4.191690 16 17 18 19 20 16 C 0.000000 17 C 1.522786 0.000000 18 H 2.177872 1.122712 0.000000 19 H 2.169681 1.125924 1.800416 0.000000 20 H 3.981195 3.479929 4.307947 3.850348 0.000000 21 H 3.471947 3.993707 4.915425 4.548836 2.508760 22 H 1.122053 2.178433 2.289368 2.876652 4.946878 23 H 1.126317 2.169756 2.923127 2.259899 4.458650 21 22 23 21 H 0.000000 22 H 4.313898 0.000000 23 H 3.798206 1.801489 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 -1.461255 1.145719 -0.245223 2 8 0 -2.155724 0.010805 0.218281 3 6 0 -1.473391 -1.132860 -0.240904 4 6 0 -0.283414 -0.705643 -1.029027 5 6 0 -0.271284 0.702714 -1.022606 6 1 0 0.119872 -1.351733 -1.813120 7 1 0 0.164619 1.345361 -1.791537 8 8 0 -1.939763 2.228861 0.050967 9 8 0 -1.959591 -2.209718 0.065168 10 6 0 0.862236 -0.751266 1.413917 11 6 0 1.327574 -1.365790 0.253687 12 6 0 1.280438 1.346903 0.339606 13 6 0 0.831559 0.644936 1.456310 14 1 0 1.105196 2.432589 0.264417 15 1 0 1.201931 -2.452586 0.118134 16 6 0 2.402237 0.796922 -0.473261 17 6 0 2.400687 -0.723533 -0.557478 18 1 0 2.315975 -1.046783 -1.629305 19 1 0 3.389007 -1.113782 -0.185141 20 1 0 0.381976 -1.342033 2.208778 21 1 0 0.319539 1.164934 2.280165 22 1 0 2.387869 1.238068 -1.504855 23 1 0 3.362309 1.137774 0.007021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580498 0.8578448 0.6508912 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 468.6176637938 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.012951 0.000978 0.000709 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514301760397E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086449 -0.000201586 -0.000018282 2 8 -0.000081093 0.000010062 -0.000037493 3 6 -0.000053798 0.000318496 -0.000089600 4 6 -0.000009717 0.000009947 -0.000138952 5 6 0.000234919 0.000079954 0.000101247 6 1 -0.000116209 -0.000083313 0.000020950 7 1 0.000117008 -0.000121298 0.000103148 8 8 -0.000029844 -0.000050313 0.000047864 9 8 0.000040421 0.000044957 -0.000043233 10 6 -0.000171527 0.000103737 -0.000027637 11 6 0.000195203 -0.000038910 0.000095885 12 6 -0.000085005 -0.000013588 0.000082683 13 6 -0.000006696 -0.000199905 -0.000095226 14 1 -0.000157011 -0.000008668 -0.000080700 15 1 0.000080037 0.000001690 0.000046536 16 6 0.000106288 0.000004375 0.000202490 17 6 -0.000094560 0.000165058 -0.000099014 18 1 -0.000099720 0.000061083 -0.000010488 19 1 0.000021534 -0.000012892 0.000151394 20 1 0.000038240 0.000012388 -0.000023127 21 1 0.000019488 -0.000002812 -0.000025261 22 1 0.000177021 -0.000004690 -0.000007417 23 1 -0.000038530 -0.000073769 -0.000155769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318496 RMS 0.000102555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160302 RMS 0.000057064 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 10 17 25 29 30 32 33 34 35 36 38 39 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 --- -0.08431 0.00102 0.00399 0.00793 0.00849 Eigenvalues --- 0.00910 0.01216 0.01344 0.01706 0.02100 Eigenvalues --- 0.02215 0.02712 0.02941 0.03061 0.03298 Eigenvalues --- 0.03325 0.03711 0.03866 0.03956 0.04096 Eigenvalues --- 0.04347 0.04405 0.04590 0.04948 0.05975 Eigenvalues --- 0.06521 0.06751 0.07114 0.07301 0.07747 Eigenvalues --- 0.09121 0.09740 0.10324 0.10618 0.11515 Eigenvalues --- 0.13355 0.15012 0.17060 0.17135 0.24686 Eigenvalues --- 0.29677 0.30219 0.31223 0.32293 0.32452 Eigenvalues --- 0.32798 0.34055 0.35310 0.36497 0.36726 Eigenvalues --- 0.37007 0.37571 0.38304 0.40135 0.41103 Eigenvalues --- 0.41783 0.45651 0.50132 0.51981 0.59885 Eigenvalues --- 0.70938 1.18670 1.19622 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D67 D72 1 -0.58715 -0.56116 0.13690 -0.12072 0.11973 D49 D22 D20 D46 R12 1 0.11947 -0.11667 -0.11494 0.11414 0.11233 RFO step: Lambda0=7.585611968D-08 Lambda=-1.62346879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03611132 RMS(Int)= 0.00056601 Iteration 2 RMS(Cart)= 0.00077511 RMS(Int)= 0.00015010 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 0.00013 0.00000 0.00041 0.00048 2.66302 R2 2.81348 -0.00009 0.00000 0.00033 0.00031 2.81379 R3 2.30662 0.00005 0.00000 -0.00013 -0.00013 2.30650 R4 2.66203 0.00011 0.00000 0.00138 0.00144 2.66347 R5 2.81543 -0.00007 0.00000 -0.00205 -0.00208 2.81335 R6 2.30647 0.00004 0.00000 0.00006 0.00006 2.30653 R7 2.66154 0.00013 0.00000 0.00087 0.00066 2.66220 R8 2.06567 -0.00003 0.00000 -0.00049 -0.00049 2.06518 R9 4.08654 0.00001 0.00000 0.00257 0.00252 4.08907 R10 2.06513 -0.00004 0.00000 0.00033 0.00033 2.06547 R11 4.08742 0.00004 0.00000 -0.00424 -0.00427 4.08315 R12 2.63230 -0.00007 0.00000 -0.00035 -0.00030 2.63200 R13 2.64029 0.00016 0.00000 0.00067 0.00080 2.64110 R14 2.07995 0.00000 0.00000 -0.00002 -0.00002 2.07993 R15 2.08323 0.00000 0.00000 -0.00021 -0.00021 2.08302 R16 2.81693 0.00000 0.00000 -0.00029 -0.00031 2.81662 R17 2.63295 -0.00011 0.00000 -0.00099 -0.00092 2.63204 R18 2.08306 -0.00002 0.00000 0.00005 0.00005 2.08311 R19 2.81668 -0.00013 0.00000 -0.00159 -0.00158 2.81511 R20 2.07981 -0.00001 0.00000 0.00012 0.00012 2.07994 R21 2.87765 0.00012 0.00000 0.00128 0.00128 2.87892 R22 2.12037 0.00003 0.00000 0.00080 0.00080 2.12117 R23 2.12843 0.00000 0.00000 -0.00026 -0.00026 2.12817 R24 2.12162 0.00001 0.00000 -0.00071 -0.00071 2.12091 R25 2.12769 0.00001 0.00000 0.00052 0.00052 2.12821 A1 1.90292 -0.00014 0.00000 -0.00135 -0.00143 1.90148 A2 2.02832 0.00009 0.00000 0.00070 0.00074 2.02906 A3 2.35191 0.00005 0.00000 0.00064 0.00067 2.35259 A4 1.88386 0.00015 0.00000 0.00164 0.00165 1.88551 A5 1.90340 -0.00014 0.00000 -0.00159 -0.00168 1.90172 A6 2.02818 0.00009 0.00000 0.00029 0.00033 2.02852 A7 2.35156 0.00005 0.00000 0.00133 0.00137 2.35293 A8 1.86628 0.00006 0.00000 0.00153 0.00159 1.86787 A9 2.09976 -0.00004 0.00000 0.00413 0.00408 2.10384 A10 1.76573 -0.00006 0.00000 -0.02249 -0.02220 1.74353 A11 2.20325 -0.00002 0.00000 -0.00146 -0.00148 2.20177 A12 1.87144 0.00000 0.00000 0.00808 0.00751 1.87895 A13 1.54099 0.00004 0.00000 0.00421 0.00444 1.54544 A14 1.86820 0.00007 0.00000 -0.00010 -0.00006 1.86813 A15 2.10740 -0.00006 0.00000 -0.00488 -0.00486 2.10254 A16 1.72737 -0.00002 0.00000 0.02051 0.02081 1.74818 A17 2.19970 0.00002 0.00000 0.00277 0.00275 2.20246 A18 1.88269 0.00000 0.00000 -0.00570 -0.00628 1.87641 A19 1.55263 -0.00004 0.00000 -0.00850 -0.00828 1.54435 A20 2.06402 -0.00001 0.00000 -0.00031 -0.00050 2.06351 A21 2.10655 -0.00001 0.00000 0.00031 0.00041 2.10695 A22 2.10003 0.00002 0.00000 0.00001 0.00009 2.10012 A23 1.68154 0.00003 0.00000 0.00786 0.00780 1.68935 A24 1.71440 -0.00001 0.00000 -0.00710 -0.00695 1.70745 A25 1.65288 -0.00002 0.00000 0.00317 0.00304 1.65592 A26 2.09355 0.00002 0.00000 0.00184 0.00191 2.09546 A27 2.09863 -0.00001 0.00000 -0.00761 -0.00778 2.09085 A28 2.02628 -0.00001 0.00000 0.00412 0.00425 2.03052 A29 1.69470 -0.00001 0.00000 -0.00414 -0.00419 1.69051 A30 1.70755 0.00001 0.00000 0.00213 0.00228 1.70983 A31 1.65748 0.00000 0.00000 -0.00046 -0.00060 1.65688 A32 2.09402 0.00004 0.00000 0.00138 0.00144 2.09546 A33 2.08709 0.00000 0.00000 0.00423 0.00408 2.09117 A34 2.03294 -0.00003 0.00000 -0.00461 -0.00450 2.02845 A35 2.06244 0.00002 0.00000 0.00119 0.00103 2.06347 A36 2.10026 0.00000 0.00000 -0.00073 -0.00066 2.09959 A37 2.10807 -0.00003 0.00000 -0.00113 -0.00105 2.10702 A38 1.97993 0.00005 0.00000 0.00374 0.00315 1.98307 A39 1.92483 -0.00006 0.00000 -0.00405 -0.00384 1.92099 A40 1.87268 0.00000 0.00000 0.00250 0.00266 1.87534 A41 1.91952 0.00002 0.00000 -0.00018 -0.00004 1.91948 A42 1.90351 -0.00001 0.00000 -0.00139 -0.00118 1.90233 A43 1.85873 0.00000 0.00000 -0.00082 -0.00091 1.85783 A44 1.98322 -0.00003 0.00000 -0.00128 -0.00192 1.98130 A45 1.91892 -0.00002 0.00000 0.00260 0.00278 1.92170 A46 1.87824 0.00000 0.00000 -0.00325 -0.00306 1.87518 A47 1.91809 0.00003 0.00000 0.00233 0.00249 1.92058 A48 1.90381 0.00002 0.00000 -0.00131 -0.00111 1.90270 A49 1.85682 0.00000 0.00000 0.00089 0.00080 1.85763 D1 -0.01229 0.00001 0.00000 0.00218 0.00229 -0.01000 D2 3.12164 0.00002 0.00000 0.00022 0.00039 3.12203 D3 0.01509 -0.00004 0.00000 -0.00850 -0.00856 0.00653 D4 2.70154 0.00002 0.00000 -0.01181 -0.01179 2.68975 D5 -1.93828 -0.00005 0.00000 -0.01037 -0.01000 -1.94828 D6 -3.11682 -0.00004 0.00000 -0.00603 -0.00615 -3.12298 D7 -0.43038 0.00002 0.00000 -0.00933 -0.00938 -0.43976 D8 1.21299 -0.00005 0.00000 -0.00789 -0.00759 1.20540 D9 0.00509 0.00001 0.00000 0.00466 0.00454 0.00964 D10 -3.12797 0.00000 0.00000 0.00237 0.00220 -3.12577 D11 0.00439 -0.00004 0.00000 -0.01000 -0.00993 -0.00554 D12 -2.67182 -0.00005 0.00000 -0.01734 -0.01737 -2.68918 D13 1.96026 -0.00005 0.00000 -0.00980 -0.01017 1.95008 D14 3.13521 -0.00002 0.00000 -0.00712 -0.00698 3.12823 D15 0.45901 -0.00003 0.00000 -0.01446 -0.01442 0.44458 D16 -1.19211 -0.00003 0.00000 -0.00692 -0.00723 -1.19934 D17 -0.01152 0.00004 0.00000 0.01092 0.01093 -0.00059 D18 -2.66699 0.00000 0.00000 0.01709 0.01703 -2.64997 D19 1.83286 0.00005 0.00000 0.03168 0.03178 1.86465 D20 2.62903 0.00005 0.00000 0.02084 0.02091 2.64993 D21 -0.02645 0.00001 0.00000 0.02701 0.02700 0.00055 D22 -1.80978 0.00005 0.00000 0.04159 0.04176 -1.76802 D23 -1.89368 0.00009 0.00000 0.03225 0.03217 -1.86151 D24 1.73403 0.00005 0.00000 0.03842 0.03826 1.77229 D25 -0.04930 0.00010 0.00000 0.05300 0.05302 0.00372 D26 -0.90492 -0.00013 0.00000 -0.04223 -0.04223 -0.94715 D27 1.21701 -0.00010 0.00000 -0.04001 -0.03995 1.17706 D28 -3.01979 -0.00011 0.00000 -0.03633 -0.03615 -3.05594 D29 1.04702 -0.00009 0.00000 -0.04712 -0.04719 0.99983 D30 -3.11424 -0.00006 0.00000 -0.04490 -0.04491 3.12403 D31 -1.06786 -0.00008 0.00000 -0.04122 -0.04111 -1.10897 D32 -3.00942 -0.00009 0.00000 -0.04550 -0.04555 -3.05496 D33 -0.88749 -0.00007 0.00000 -0.04328 -0.04327 -0.93076 D34 1.15890 -0.00008 0.00000 -0.03960 -0.03947 1.11942 D35 0.98079 -0.00001 0.00000 -0.03890 -0.03886 0.94193 D36 -1.14321 -0.00004 0.00000 -0.03984 -0.03987 -1.18309 D37 3.08697 -0.00001 0.00000 -0.03539 -0.03554 3.05144 D38 -0.96107 -0.00007 0.00000 -0.04547 -0.04538 -1.00645 D39 -3.08507 -0.00011 0.00000 -0.04641 -0.04639 -3.13146 D40 1.14512 -0.00008 0.00000 -0.04196 -0.04205 1.10307 D41 3.09232 -0.00008 0.00000 -0.04381 -0.04377 3.04855 D42 0.96832 -0.00012 0.00000 -0.04475 -0.04478 0.92354 D43 -1.08468 -0.00009 0.00000 -0.04030 -0.04044 -1.12512 D44 -1.15232 0.00000 0.00000 0.00398 0.00423 -1.14809 D45 -2.95546 -0.00002 0.00000 0.00705 0.00712 -2.94834 D46 0.57949 0.00000 0.00000 0.01092 0.01086 0.59036 D47 1.81995 -0.00001 0.00000 0.00400 0.00418 1.82413 D48 0.01681 -0.00002 0.00000 0.00707 0.00707 0.02388 D49 -2.73142 -0.00001 0.00000 0.01094 0.01081 -2.72061 D50 -0.01050 0.00002 0.00000 0.01251 0.01250 0.00200 D51 2.96372 0.00000 0.00000 0.00798 0.00791 2.97164 D52 -2.98343 0.00003 0.00000 0.01245 0.01251 -2.97092 D53 -0.00920 0.00001 0.00000 0.00792 0.00793 -0.00128 D54 1.23125 -0.00002 0.00000 -0.04147 -0.04165 1.18961 D55 -0.92669 -0.00002 0.00000 -0.04558 -0.04566 -0.97235 D56 -2.94213 -0.00001 0.00000 -0.04620 -0.04637 -2.98851 D57 -0.51680 -0.00004 0.00000 -0.05117 -0.05113 -0.56792 D58 -2.67474 -0.00005 0.00000 -0.05529 -0.05514 -2.72988 D59 1.59300 -0.00004 0.00000 -0.05591 -0.05585 1.53715 D60 3.00360 -0.00004 0.00000 -0.04709 -0.04714 2.95646 D61 0.84566 -0.00004 0.00000 -0.05120 -0.05115 0.79451 D62 -1.16979 -0.00003 0.00000 -0.05182 -0.05187 -1.22165 D63 1.14753 0.00000 0.00000 0.00218 0.00197 1.14950 D64 -1.82591 0.00001 0.00000 0.00669 0.00653 -1.81938 D65 2.95086 0.00001 0.00000 0.00249 0.00244 2.95330 D66 -0.02259 0.00002 0.00000 0.00700 0.00701 -0.01558 D67 -0.59514 0.00001 0.00000 0.00424 0.00428 -0.59086 D68 2.71461 0.00002 0.00000 0.00875 0.00885 2.72345 D69 -1.15717 -0.00004 0.00000 -0.04076 -0.04057 -1.19774 D70 1.00478 -0.00002 0.00000 -0.04135 -0.04127 0.96351 D71 3.02250 -0.00005 0.00000 -0.04304 -0.04288 2.97962 D72 0.60681 -0.00005 0.00000 -0.04501 -0.04501 0.56179 D73 2.76876 -0.00004 0.00000 -0.04561 -0.04571 2.72305 D74 -1.49671 -0.00007 0.00000 -0.04730 -0.04732 -1.54403 D75 -2.92542 -0.00004 0.00000 -0.04206 -0.04199 -2.96741 D76 -0.76346 -0.00002 0.00000 -0.04265 -0.04269 -0.80615 D77 1.25425 -0.00005 0.00000 -0.04434 -0.04430 1.20995 D78 -0.05951 0.00006 0.00000 0.06385 0.06388 0.00437 D79 2.09888 0.00003 0.00000 0.06811 0.06805 2.16693 D80 -2.15490 0.00007 0.00000 0.06975 0.06979 -2.08511 D81 -2.22436 0.00009 0.00000 0.06656 0.06665 -2.15770 D82 -0.06596 0.00006 0.00000 0.07082 0.07082 0.00486 D83 1.96344 0.00010 0.00000 0.07246 0.07256 2.03600 D84 2.02648 0.00009 0.00000 0.06846 0.06845 2.09493 D85 -2.09831 0.00006 0.00000 0.07272 0.07262 -2.02569 D86 -0.06891 0.00009 0.00000 0.07435 0.07436 0.00545 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.141895 0.001800 NO RMS Displacement 0.036095 0.001200 NO Predicted change in Energy=-9.169855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784552 -1.084132 0.064468 2 8 0 2.414392 0.092129 0.517885 3 6 0 1.762685 1.192305 -0.074936 4 6 0 0.656734 0.692321 -0.937085 5 6 0 0.669867 -0.713736 -0.850621 6 1 0 0.304469 1.282740 -1.786571 7 1 0 0.330205 -1.410921 -1.620821 8 8 0 2.248191 -2.136724 0.472905 9 8 0 2.203636 2.295428 0.205156 10 6 0 -0.694717 0.817826 1.406589 11 6 0 -1.046188 1.403457 0.192761 12 6 0 -1.024129 -1.306960 0.352350 13 6 0 -0.684565 -0.577306 1.489113 14 1 0 -0.856958 -2.396201 0.325011 15 1 0 -0.890648 2.483270 0.035126 16 6 0 -2.045103 -0.773823 -0.592400 17 6 0 -2.060462 0.747033 -0.680119 18 1 0 -1.921269 1.072287 -1.745234 19 1 0 -3.073372 1.122740 -0.362025 20 1 0 -0.281172 1.426028 2.225432 21 1 0 -0.261733 -1.078190 2.373290 22 1 0 -1.893014 -1.215325 -1.613131 23 1 0 -3.052559 -1.130722 -0.237533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409211 0.000000 3 C 2.280807 1.409449 0.000000 4 C 2.330423 2.359350 1.488762 0.000000 5 C 1.488994 2.359151 2.330007 1.408775 0.000000 6 H 3.349489 3.343628 2.250393 1.092846 2.235047 7 H 2.249915 3.343211 3.349410 2.235563 1.092998 8 O 1.220545 2.235493 3.408560 3.538969 2.503541 9 O 3.408351 2.235341 1.220562 2.503512 3.538670 10 C 3.400810 3.314059 2.893782 2.708317 3.050044 11 C 3.770630 3.714957 2.829490 2.163842 2.918218 12 C 2.832175 3.715949 3.767655 2.912914 2.160712 13 C 2.895346 3.315865 3.401001 3.049176 2.706927 14 H 2.960909 4.114695 4.460926 3.663758 2.558123 15 H 4.459139 4.107786 2.952775 2.558727 3.666143 16 C 3.897952 4.676505 4.316558 3.093269 2.727884 17 C 4.323391 4.678507 3.896275 2.729868 3.101228 18 H 4.653846 4.988023 4.046705 2.728293 3.271727 19 H 5.352721 5.652606 4.845070 3.798638 4.198001 20 H 3.903574 3.458478 3.086044 3.379276 3.865898 21 H 3.085122 3.460320 3.904769 3.864825 3.375545 22 H 4.044261 4.980403 4.639704 3.255360 2.720546 23 H 4.846754 5.652749 5.348782 4.191863 3.795551 6 7 8 9 10 6 H 0.000000 7 H 2.698878 0.000000 8 O 4.536080 2.930725 0.000000 9 O 2.932465 4.536625 4.440456 0.000000 10 C 3.377986 3.896535 4.273387 3.468025 0.000000 11 C 2.399292 3.619981 4.843996 3.370033 1.392794 12 C 3.612022 2.395503 3.378034 4.839146 2.394712 13 C 3.894621 3.375850 3.473546 4.271165 1.397607 14 H 4.397988 2.483223 3.119479 5.602944 3.395011 15 H 2.487601 4.404244 5.602527 3.104640 2.166334 16 C 3.343050 2.665639 4.628687 5.301715 2.890128 17 C 2.665355 3.355142 5.311309 4.622095 2.494918 18 H 2.236048 3.354241 5.709841 4.723869 3.391632 19 H 3.669434 4.425872 6.296050 5.435412 2.979759 20 H 4.057053 4.818270 4.707678 3.318379 1.100652 21 H 4.816536 4.051423 3.321397 4.707456 2.171834 22 H 3.331567 2.231820 4.727589 5.693338 3.832535 23 H 4.415196 3.665391 5.441940 6.289838 3.472663 11 12 13 14 15 11 C 0.000000 12 C 2.715201 0.000000 13 C 2.394729 1.392813 0.000000 14 H 3.806666 1.102334 2.166387 0.000000 15 H 1.102287 3.805823 3.394654 4.888191 0.000000 16 C 2.520884 1.489690 2.494469 2.210304 3.512152 17 C 1.490490 2.521680 2.890075 3.512639 2.212364 18 H 2.152037 3.296291 3.835570 4.177210 2.494541 19 H 2.120393 3.257787 3.467459 4.215147 2.602509 20 H 2.171984 3.395533 2.172151 4.307269 2.507322 21 H 3.395387 2.172045 1.100654 2.507368 4.306569 22 H 3.291866 2.150924 3.389887 2.494850 4.171462 23 H 3.260789 2.119800 2.982444 2.595873 4.220088 16 17 18 19 20 16 C 0.000000 17 C 1.523461 0.000000 18 H 2.180019 1.122335 0.000000 19 H 2.169646 1.126200 1.800876 0.000000 20 H 3.986348 3.474065 4.310597 3.818808 0.000000 21 H 3.473955 3.986248 4.933645 4.497928 2.508654 22 H 1.122474 2.179312 2.291597 2.902596 4.930451 23 H 1.126177 2.169356 2.899349 2.256995 4.503749 21 22 23 21 H 0.000000 22 H 4.309459 0.000000 23 H 3.822024 1.801103 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 -1.471581 1.137614 -0.241196 2 8 0 -2.154573 -0.005701 0.219486 3 6 0 -1.463515 -1.143176 -0.244341 4 6 0 -0.276434 -0.702168 -1.027133 5 6 0 -0.281077 0.706597 -1.024797 6 1 0 0.146328 -1.344192 -1.803914 7 1 0 0.136848 1.354666 -1.799388 8 8 0 -1.958816 2.215468 0.059741 9 8 0 -1.941482 -2.224954 0.057446 10 6 0 0.849755 -0.696557 1.435923 11 6 0 1.305648 -1.355448 0.296669 12 6 0 1.300598 1.359748 0.294436 13 6 0 0.848317 0.701049 1.435263 14 1 0 1.149461 2.446455 0.187824 15 1 0 1.152797 -2.441735 0.188717 16 6 0 2.398653 0.765099 -0.517872 17 6 0 2.404285 -0.758348 -0.514521 18 1 0 2.360899 -1.145449 -1.567093 19 1 0 3.378772 -1.120758 -0.081670 20 1 0 0.354792 -1.252454 2.246741 21 1 0 0.351026 1.256197 2.245171 22 1 0 2.347283 1.146102 -1.572455 23 1 0 3.372873 1.136205 -0.091901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574084 0.8578966 0.6506416 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 468.5881846559 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008154 -0.000206 -0.000675 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514966437327E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176156 0.000670828 -0.000021682 2 8 0.000186371 0.000030810 0.000096201 3 6 0.000087902 -0.000578309 0.000328566 4 6 -0.000108574 -0.000383231 -0.000141959 5 6 -0.000377932 0.000260784 -0.000187274 6 1 -0.000009170 -0.000024901 -0.000058880 7 1 0.000078356 0.000106153 -0.000135662 8 8 -0.000056239 0.000142460 0.000054692 9 8 0.000039973 -0.000118351 -0.000066346 10 6 0.000153054 -0.000269635 0.000287468 11 6 -0.000056160 -0.000180471 -0.000226687 12 6 -0.000008202 -0.000176798 0.000312606 13 6 0.000496783 0.000401665 0.000314263 14 1 0.000064942 -0.000035116 0.000127620 15 1 -0.000145049 0.000029048 0.000112873 16 6 -0.000569097 0.000388914 -0.000730202 17 6 0.000041370 -0.000171195 0.000005777 18 1 0.000053794 -0.000154827 -0.000012805 19 1 0.000031192 0.000047207 -0.000037876 20 1 0.000043587 -0.000053825 0.000008499 21 1 -0.000068325 0.000017674 0.000046338 22 1 -0.000040919 0.000105254 -0.000032821 23 1 -0.000013812 -0.000054139 -0.000042709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730202 RMS 0.000226751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804326 RMS 0.000138796 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 11 17 28 29 30 31 32 33 34 35 36 38 39 40 42 43 44 45 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08456 0.00128 0.00418 0.00778 0.00850 Eigenvalues --- 0.01040 0.01197 0.01312 0.01749 0.02089 Eigenvalues --- 0.02242 0.02694 0.02955 0.03063 0.03304 Eigenvalues --- 0.03305 0.03711 0.03871 0.03960 0.04149 Eigenvalues --- 0.04395 0.04411 0.04602 0.04955 0.06015 Eigenvalues --- 0.06521 0.06775 0.07134 0.07309 0.07841 Eigenvalues --- 0.09126 0.09747 0.10322 0.10568 0.11478 Eigenvalues --- 0.13332 0.14986 0.17009 0.17141 0.24572 Eigenvalues --- 0.29678 0.30248 0.31212 0.32281 0.32451 Eigenvalues --- 0.32787 0.34075 0.35286 0.36505 0.36701 Eigenvalues --- 0.36976 0.37670 0.38300 0.40134 0.41104 Eigenvalues --- 0.41719 0.45615 0.50303 0.51924 0.59932 Eigenvalues --- 0.70915 1.18670 1.19630 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D67 D72 1 -0.58985 -0.55782 0.13661 -0.11882 0.11816 D49 D22 R12 D20 D46 1 0.11735 -0.11513 0.11366 -0.11328 0.11276 RFO step: Lambda0=3.245015159D-10 Lambda=-1.63197328D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00308229 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66302 -0.00031 0.00000 -0.00046 -0.00046 2.66256 R2 2.81379 0.00018 0.00000 0.00044 0.00044 2.81424 R3 2.30650 -0.00013 0.00000 0.00004 0.00004 2.30654 R4 2.66347 -0.00037 0.00000 -0.00092 -0.00092 2.66256 R5 2.81335 0.00023 0.00000 0.00090 0.00090 2.81425 R6 2.30653 -0.00011 0.00000 0.00001 0.00001 2.30654 R7 2.66220 -0.00065 0.00000 -0.00050 -0.00051 2.66169 R8 2.06518 0.00004 0.00000 0.00015 0.00015 2.06533 R9 4.08907 -0.00001 0.00000 -0.00285 -0.00285 4.08622 R10 2.06547 0.00000 0.00000 -0.00013 -0.00013 2.06534 R11 4.08315 0.00009 0.00000 0.00321 0.00321 4.08636 R12 2.63200 0.00031 0.00000 0.00054 0.00054 2.63254 R13 2.64110 -0.00038 0.00000 -0.00073 -0.00073 2.64037 R14 2.07993 -0.00001 0.00000 -0.00004 -0.00004 2.07989 R15 2.08302 -0.00001 0.00000 0.00015 0.00015 2.08317 R16 2.81662 0.00009 0.00000 0.00013 0.00013 2.81675 R17 2.63204 0.00039 0.00000 0.00047 0.00047 2.63251 R18 2.08311 0.00004 0.00000 0.00005 0.00005 2.08316 R19 2.81511 0.00080 0.00000 0.00167 0.00167 2.81678 R20 2.07994 0.00000 0.00000 -0.00004 -0.00004 2.07989 R21 2.87892 -0.00033 0.00000 -0.00092 -0.00092 2.87801 R22 2.12117 -0.00002 0.00000 -0.00008 -0.00008 2.12109 R23 2.12817 0.00002 0.00000 -0.00012 -0.00012 2.12805 R24 2.12091 -0.00003 0.00000 0.00018 0.00018 2.12108 R25 2.12821 -0.00002 0.00000 -0.00016 -0.00016 2.12805 A1 1.90148 0.00037 0.00000 0.00124 0.00124 1.90272 A2 2.02906 -0.00026 0.00000 -0.00067 -0.00067 2.02838 A3 2.35259 -0.00011 0.00000 -0.00054 -0.00054 2.35204 A4 1.88551 -0.00043 0.00000 -0.00117 -0.00117 1.88434 A5 1.90172 0.00031 0.00000 0.00100 0.00100 1.90272 A6 2.02852 -0.00020 0.00000 -0.00012 -0.00012 2.02840 A7 2.35293 -0.00011 0.00000 -0.00090 -0.00090 2.35203 A8 1.86787 -0.00009 0.00000 -0.00040 -0.00040 1.86747 A9 2.10384 0.00007 0.00000 -0.00061 -0.00061 2.10324 A10 1.74353 0.00002 0.00000 0.00217 0.00217 1.74570 A11 2.20177 0.00000 0.00000 -0.00003 -0.00004 2.20173 A12 1.87895 0.00002 0.00000 -0.00133 -0.00134 1.87762 A13 1.54544 0.00001 0.00000 0.00130 0.00130 1.54674 A14 1.86813 -0.00017 0.00000 -0.00065 -0.00065 1.86748 A15 2.10254 0.00013 0.00000 0.00076 0.00076 2.10330 A16 1.74818 0.00002 0.00000 -0.00249 -0.00248 1.74570 A17 2.20246 0.00000 0.00000 -0.00076 -0.00076 2.20170 A18 1.87641 0.00006 0.00000 0.00112 0.00111 1.87753 A19 1.54435 0.00002 0.00000 0.00239 0.00240 1.54675 A20 2.06351 -0.00002 0.00000 -0.00024 -0.00024 2.06327 A21 2.10695 0.00006 0.00000 0.00020 0.00020 2.10716 A22 2.10012 -0.00004 0.00000 0.00000 0.00000 2.10012 A23 1.68935 0.00000 0.00000 -0.00062 -0.00062 1.68873 A24 1.70745 0.00005 0.00000 0.00361 0.00361 1.71106 A25 1.65592 -0.00004 0.00000 -0.00072 -0.00072 1.65520 A26 2.09546 -0.00011 0.00000 -0.00157 -0.00157 2.09389 A27 2.09085 0.00018 0.00000 0.00211 0.00211 2.09296 A28 2.03052 -0.00007 0.00000 -0.00139 -0.00139 2.02914 A29 1.69051 -0.00003 0.00000 -0.00175 -0.00175 1.68876 A30 1.70983 0.00005 0.00000 0.00124 0.00124 1.71107 A31 1.65688 -0.00010 0.00000 -0.00162 -0.00162 1.65526 A32 2.09546 -0.00014 0.00000 -0.00156 -0.00156 2.09389 A33 2.09117 0.00016 0.00000 0.00175 0.00175 2.09292 A34 2.02845 0.00001 0.00000 0.00068 0.00068 2.02913 A35 2.06347 -0.00010 0.00000 -0.00021 -0.00021 2.06326 A36 2.09959 0.00002 0.00000 0.00053 0.00053 2.10012 A37 2.10702 0.00008 0.00000 0.00014 0.00014 2.10716 A38 1.98307 -0.00026 0.00000 -0.00111 -0.00111 1.98196 A39 1.92099 0.00016 0.00000 0.00032 0.00032 1.92131 A40 1.87534 0.00007 0.00000 0.00010 0.00010 1.87543 A41 1.91948 0.00001 0.00000 -0.00061 -0.00061 1.91888 A42 1.90233 0.00009 0.00000 0.00151 0.00151 1.90384 A43 1.85783 -0.00005 0.00000 -0.00011 -0.00011 1.85772 A44 1.98130 0.00011 0.00000 0.00070 0.00070 1.98200 A45 1.92170 0.00002 0.00000 -0.00036 -0.00036 1.92134 A46 1.87518 -0.00005 0.00000 0.00027 0.00027 1.87546 A47 1.92058 -0.00010 0.00000 -0.00172 -0.00172 1.91887 A48 1.90270 -0.00002 0.00000 0.00108 0.00108 1.90377 A49 1.85763 0.00004 0.00000 0.00007 0.00007 1.85770 D1 -0.01000 -0.00001 0.00000 0.00088 0.00088 -0.00912 D2 3.12203 0.00001 0.00000 0.00249 0.00249 3.12452 D3 0.00653 0.00001 0.00000 -0.00098 -0.00098 0.00555 D4 2.68975 -0.00008 0.00000 -0.00249 -0.00250 2.68725 D5 -1.94828 -0.00001 0.00000 -0.00099 -0.00099 -1.94927 D6 -3.12298 -0.00001 0.00000 -0.00302 -0.00302 -3.12600 D7 -0.43976 -0.00009 0.00000 -0.00454 -0.00454 -0.44429 D8 1.20540 -0.00003 0.00000 -0.00304 -0.00304 1.20237 D9 0.00964 0.00000 0.00000 -0.00046 -0.00046 0.00918 D10 -3.12577 0.00004 0.00000 0.00138 0.00138 -3.12438 D11 -0.00554 0.00001 0.00000 -0.00017 -0.00017 -0.00571 D12 -2.68918 0.00004 0.00000 0.00184 0.00184 -2.68734 D13 1.95008 0.00000 0.00000 -0.00088 -0.00088 1.94921 D14 3.12823 -0.00004 0.00000 -0.00249 -0.00249 3.12574 D15 0.44458 -0.00001 0.00000 -0.00048 -0.00048 0.44410 D16 -1.19934 -0.00005 0.00000 -0.00320 -0.00320 -1.20254 D17 -0.00059 -0.00001 0.00000 0.00068 0.00068 0.00009 D18 -2.64997 0.00005 0.00000 0.00179 0.00178 -2.64818 D19 1.86465 -0.00003 0.00000 -0.00194 -0.00194 1.86271 D20 2.64993 -0.00002 0.00000 -0.00168 -0.00168 2.64826 D21 0.00055 0.00003 0.00000 -0.00057 -0.00057 -0.00002 D22 -1.76802 -0.00004 0.00000 -0.00429 -0.00429 -1.77231 D23 -1.86151 0.00000 0.00000 -0.00105 -0.00105 -1.86256 D24 1.77229 0.00005 0.00000 0.00006 0.00006 1.77235 D25 0.00372 -0.00002 0.00000 -0.00366 -0.00366 0.00006 D26 -0.94715 0.00016 0.00000 0.00405 0.00405 -0.94309 D27 1.17706 0.00006 0.00000 0.00310 0.00310 1.18015 D28 -3.05594 -0.00001 0.00000 0.00214 0.00214 -3.05380 D29 0.99983 0.00008 0.00000 0.00409 0.00409 1.00391 D30 3.12403 -0.00002 0.00000 0.00313 0.00313 3.12716 D31 -1.10897 -0.00010 0.00000 0.00217 0.00218 -1.10679 D32 -3.05496 0.00008 0.00000 0.00426 0.00426 -3.05070 D33 -0.93076 -0.00002 0.00000 0.00331 0.00331 -0.92745 D34 1.11942 -0.00009 0.00000 0.00235 0.00235 1.12178 D35 0.94193 -0.00020 0.00000 0.00106 0.00106 0.94298 D36 -1.18309 -0.00006 0.00000 0.00281 0.00281 -1.18027 D37 3.05144 -0.00006 0.00000 0.00224 0.00224 3.05368 D38 -1.00645 -0.00005 0.00000 0.00244 0.00244 -1.00401 D39 -3.13146 0.00010 0.00000 0.00420 0.00420 -3.12726 D40 1.10307 0.00009 0.00000 0.00362 0.00362 1.10669 D41 3.04855 -0.00007 0.00000 0.00211 0.00211 3.05066 D42 0.92354 0.00008 0.00000 0.00387 0.00386 0.92740 D43 -1.12512 0.00007 0.00000 0.00329 0.00329 -1.12183 D44 -1.14809 0.00000 0.00000 -0.00177 -0.00177 -1.14986 D45 -2.94834 -0.00003 0.00000 -0.00525 -0.00525 -2.95359 D46 0.59036 -0.00001 0.00000 -0.00253 -0.00253 0.58783 D47 1.82413 -0.00001 0.00000 -0.00202 -0.00202 1.82211 D48 0.02388 -0.00004 0.00000 -0.00550 -0.00550 0.01838 D49 -2.72061 -0.00003 0.00000 -0.00278 -0.00278 -2.72338 D50 0.00200 -0.00003 0.00000 -0.00186 -0.00186 0.00014 D51 2.97164 0.00002 0.00000 0.00118 0.00118 2.97282 D52 -2.97092 -0.00003 0.00000 -0.00163 -0.00163 -2.97255 D53 -0.00128 0.00002 0.00000 0.00141 0.00141 0.00014 D54 1.18961 0.00003 0.00000 0.00490 0.00491 1.19451 D55 -0.97235 0.00007 0.00000 0.00693 0.00693 -0.96542 D56 -2.98851 0.00005 0.00000 0.00688 0.00688 -2.98163 D57 -0.56792 0.00003 0.00000 0.00565 0.00565 -0.56227 D58 -2.72988 0.00007 0.00000 0.00767 0.00767 -2.72220 D59 1.53715 0.00004 0.00000 0.00763 0.00763 1.54478 D60 2.95646 0.00005 0.00000 0.00835 0.00835 2.96482 D61 0.79451 0.00009 0.00000 0.01038 0.01038 0.80488 D62 -1.22165 0.00007 0.00000 0.01033 0.01033 -1.21132 D63 1.14950 -0.00002 0.00000 0.00020 0.00020 1.14969 D64 -1.81938 -0.00007 0.00000 -0.00290 -0.00290 -1.82228 D65 2.95330 -0.00001 0.00000 0.00016 0.00016 2.95346 D66 -0.01558 -0.00006 0.00000 -0.00293 -0.00293 -0.01851 D67 -0.59086 0.00008 0.00000 0.00277 0.00277 -0.58809 D68 2.72345 0.00004 0.00000 -0.00033 -0.00032 2.72313 D69 -1.19774 0.00001 0.00000 0.00336 0.00336 -1.19438 D70 0.96351 -0.00004 0.00000 0.00200 0.00200 0.96551 D71 2.97962 0.00001 0.00000 0.00209 0.00209 2.98171 D72 0.56179 -0.00006 0.00000 0.00068 0.00068 0.56247 D73 2.72305 -0.00011 0.00000 -0.00068 -0.00068 2.72237 D74 -1.54403 -0.00005 0.00000 -0.00059 -0.00059 -1.54462 D75 -2.96741 0.00000 0.00000 0.00268 0.00268 -2.96473 D76 -0.80615 -0.00005 0.00000 0.00132 0.00132 -0.80484 D77 1.20995 0.00000 0.00000 0.00141 0.00141 1.21136 D78 0.00437 0.00001 0.00000 -0.00446 -0.00445 -0.00008 D79 2.16693 0.00003 0.00000 -0.00574 -0.00574 2.16120 D80 -2.08511 0.00001 0.00000 -0.00600 -0.00600 -2.09111 D81 -2.15770 -0.00002 0.00000 -0.00360 -0.00360 -2.16130 D82 0.00486 0.00001 0.00000 -0.00488 -0.00488 -0.00002 D83 2.03600 -0.00002 0.00000 -0.00515 -0.00515 2.03086 D84 2.09493 -0.00002 0.00000 -0.00399 -0.00399 2.09094 D85 -2.02569 0.00001 0.00000 -0.00528 -0.00528 -2.03097 D86 0.00545 -0.00001 0.00000 -0.00554 -0.00554 -0.00009 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.014356 0.001800 NO RMS Displacement 0.003082 0.001200 NO Predicted change in Energy=-8.170416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782399 -1.083351 0.062712 2 8 0 2.414507 0.090717 0.517894 3 6 0 1.763526 1.191775 -0.072930 4 6 0 0.656220 0.694975 -0.936001 5 6 0 0.667940 -0.710989 -0.852237 6 1 0 0.306098 1.287353 -1.785113 7 1 0 0.328522 -1.405695 -1.624686 8 8 0 2.243342 -2.137068 0.471368 9 8 0 2.206670 2.294053 0.207056 10 6 0 -0.693329 0.817684 1.406830 11 6 0 -1.047047 1.402296 0.192835 12 6 0 -1.024633 -1.307328 0.354242 13 6 0 -0.681876 -0.577019 1.489930 14 1 0 -0.856298 -2.396451 0.328302 15 1 0 -0.896657 2.483269 0.037630 16 6 0 -2.046737 -0.775262 -0.591287 17 6 0 -2.059252 0.744966 -0.681876 18 1 0 -1.914528 1.066189 -1.747575 19 1 0 -3.072658 1.123973 -0.369621 20 1 0 -0.279017 1.426583 2.224740 21 1 0 -0.258571 -1.077639 2.374001 22 1 0 -1.895744 -1.218355 -1.611444 23 1 0 -3.054035 -1.131150 -0.235159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408967 0.000000 3 C 2.279244 1.408964 0.000000 4 C 2.329840 2.360193 1.489237 0.000000 5 C 1.489230 2.360188 2.329837 1.408506 0.000000 6 H 3.348755 3.343825 2.250511 1.092926 2.234850 7 H 2.250550 3.343834 3.348736 2.234836 1.092931 8 O 1.220568 2.234834 3.407004 3.538377 2.503502 9 O 3.407007 2.234839 1.220568 2.503502 3.538371 10 C 3.398502 3.313206 2.892365 2.706510 3.048488 11 C 3.768440 3.715947 2.830949 2.162334 2.915361 12 C 2.831003 3.716045 3.768530 2.915340 2.162409 13 C 2.892400 3.313354 3.398699 3.048543 2.706603 14 H 2.959306 4.113407 4.460923 3.666482 2.560812 15 H 4.460801 4.113243 2.959181 2.560738 3.666485 16 C 3.896782 4.677916 4.319263 3.096191 2.727947 17 C 4.319194 4.677821 3.896677 2.727795 3.096192 18 H 4.643806 4.982413 4.043302 2.721250 3.260235 19 H 5.350773 5.653697 4.845751 3.795966 4.194291 20 H 3.901739 3.457301 3.083245 3.376417 3.864418 21 H 3.083447 3.457678 3.902126 3.864598 3.376606 22 H 4.043483 4.982571 4.643922 3.260304 2.721450 23 H 4.845833 5.653759 5.350812 4.194270 3.796105 6 7 8 9 10 6 H 0.000000 7 H 2.697915 0.000000 8 O 4.535557 2.931703 0.000000 9 O 2.931613 4.535510 4.439148 0.000000 10 C 3.377564 3.895855 4.269623 3.468302 0.000000 11 C 2.399268 3.616682 4.840592 3.373737 1.393080 12 C 3.616635 2.399346 3.373699 4.840756 2.394447 13 C 3.895880 3.377639 3.468158 4.269955 1.397223 14 H 4.403192 2.489892 3.113762 5.603330 3.394178 15 H 2.489824 4.403226 5.603145 3.113703 2.165693 16 C 3.348944 2.665936 4.624773 5.305611 2.891653 17 C 2.665745 3.348985 5.305507 4.624712 2.496743 18 H 2.231928 3.340148 5.698460 4.723612 3.391659 19 H 3.666920 4.420683 6.292973 5.438102 2.985096 20 H 4.054708 4.817570 4.704913 3.316954 1.100631 21 H 4.817703 4.054849 3.316921 4.705461 2.171793 22 H 3.340186 2.232181 4.723788 5.698575 3.834218 23 H 4.420634 3.667131 5.438129 6.293058 3.473760 11 12 13 14 15 11 C 0.000000 12 C 2.714520 0.000000 13 C 2.394472 1.393062 0.000000 14 H 3.805945 1.102361 2.165673 0.000000 15 H 1.102364 3.805948 3.394211 4.888536 0.000000 16 C 2.521108 1.490575 2.496719 2.211570 3.512298 17 C 1.490558 2.521088 2.891635 3.512273 2.211564 18 H 2.151902 3.292891 3.834189 4.173607 2.496224 19 H 2.120595 3.260308 3.473780 4.218144 2.597792 20 H 2.172348 3.395434 2.171787 4.306428 2.506295 21 H 3.395477 2.172335 1.100632 2.506278 4.306489 22 H 3.292951 2.151899 3.391653 2.496191 4.173684 23 H 3.260296 2.120590 2.984984 2.597791 4.218141 16 17 18 19 20 16 C 0.000000 17 C 1.522975 0.000000 18 H 2.178399 1.122428 0.000000 19 H 2.169964 1.126118 1.800933 0.000000 20 H 3.987851 3.475954 4.310924 3.824489 0.000000 21 H 3.475903 3.987823 4.932098 4.504848 2.508749 22 H 1.122431 2.178408 2.288674 2.900647 4.932120 23 H 1.126114 2.170013 2.900720 2.259205 4.504866 21 22 23 21 H 0.000000 22 H 4.310906 0.000000 23 H 3.824291 1.800945 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 -1.466962 1.139661 -0.243304 2 8 0 -2.154950 0.000085 0.218461 3 6 0 -1.467067 -1.139584 -0.243220 4 6 0 -0.277370 -0.704297 -1.026147 5 6 0 -0.277356 0.704209 -1.026264 6 1 0 0.142114 -1.349083 -1.802530 7 1 0 0.142165 1.348832 -1.802769 8 8 0 -1.949333 2.219643 0.057931 9 8 0 -1.949609 -2.219505 0.057958 10 6 0 0.846145 -0.698492 1.436144 11 6 0 1.303320 -1.357288 0.296999 12 6 0 1.303520 1.357232 0.296765 13 6 0 0.846330 0.698730 1.436053 14 1 0 1.153447 2.444241 0.191460 15 1 0 1.153080 -2.444296 0.191883 16 6 0 2.401817 0.761313 -0.515908 17 6 0 2.401649 -0.761662 -0.515815 18 1 0 2.352429 -1.144565 -1.569763 19 1 0 3.376194 -1.129822 -0.088193 20 1 0 0.349014 -1.254133 2.245782 21 1 0 0.349458 1.254617 2.245682 22 1 0 2.352707 1.144108 -1.569904 23 1 0 3.376379 1.129383 -0.088256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577757 0.8580766 0.6509462 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 468.6194268159 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000116 0.000248 0.001227 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047917223E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004011 0.000007465 0.000001656 2 8 -0.000003595 0.000000484 -0.000001589 3 6 -0.000002150 -0.000010352 -0.000000725 4 6 -0.000000996 0.000003316 0.000016067 5 6 -0.000022284 0.000000394 0.000016766 6 1 -0.000001011 -0.000002818 -0.000005203 7 1 -0.000000265 0.000001803 0.000002110 8 8 0.000002222 -0.000000065 -0.000004109 9 8 0.000000196 0.000000526 0.000000265 10 6 0.000000142 0.000009388 -0.000012208 11 6 0.000002036 -0.000024839 -0.000006513 12 6 -0.000021616 0.000011665 -0.000025620 13 6 0.000017551 0.000002025 -0.000000662 14 1 -0.000002430 -0.000000865 -0.000005110 15 1 -0.000003814 -0.000001695 -0.000003428 16 6 0.000034315 -0.000007034 0.000011569 17 6 0.000002188 0.000002121 0.000011869 18 1 0.000003282 0.000003289 0.000001699 19 1 0.000001277 -0.000000816 0.000000199 20 1 -0.000004401 0.000002100 0.000000905 21 1 0.000001676 -0.000000784 -0.000000610 22 1 0.000001465 -0.000000575 0.000003430 23 1 0.000000221 0.000005268 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034315 RMS 0.000008896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032876 RMS 0.000004764 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 11 17 28 29 30 31 32 33 34 35 36 38 39 40 42 43 44 45 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 --- -0.08458 0.00120 0.00359 0.00808 0.00858 Eigenvalues --- 0.01049 0.01223 0.01277 0.01739 0.02086 Eigenvalues --- 0.02220 0.02674 0.02972 0.03067 0.03282 Eigenvalues --- 0.03306 0.03706 0.03880 0.03962 0.04126 Eigenvalues --- 0.04413 0.04418 0.04651 0.04982 0.06026 Eigenvalues --- 0.06529 0.06784 0.07146 0.07276 0.07818 Eigenvalues --- 0.09127 0.09782 0.10354 0.10589 0.11471 Eigenvalues --- 0.13316 0.14993 0.17013 0.17175 0.24562 Eigenvalues --- 0.29681 0.30330 0.31243 0.32302 0.32452 Eigenvalues --- 0.32796 0.34114 0.35284 0.36512 0.36731 Eigenvalues --- 0.37000 0.37734 0.38241 0.40134 0.41104 Eigenvalues --- 0.41682 0.45618 0.50474 0.51934 0.59838 Eigenvalues --- 0.70977 1.18670 1.19636 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D72 D67 1 -0.58605 -0.56177 0.13679 0.12093 -0.11948 D49 R12 D20 D46 D22 1 0.11675 0.11377 -0.11297 0.11295 -0.11133 RFO step: Lambda0=3.939578275D-09 Lambda=-2.59846459D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016101 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66256 R2 2.81424 -0.00001 0.00000 -0.00001 -0.00001 2.81422 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R5 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R6 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R7 2.66169 -0.00001 0.00000 -0.00002 -0.00002 2.66167 R8 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R9 4.08622 -0.00002 0.00000 0.00005 0.00005 4.08627 R10 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R11 4.08636 -0.00003 0.00000 -0.00002 -0.00002 4.08634 R12 2.63254 -0.00001 0.00000 -0.00005 -0.00005 2.63249 R13 2.64037 0.00000 0.00000 0.00003 0.00003 2.64040 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 2.08317 0.00000 0.00000 0.00001 0.00001 2.08317 R16 2.81675 -0.00002 0.00000 -0.00005 -0.00005 2.81670 R17 2.63251 0.00000 0.00000 -0.00002 -0.00002 2.63248 R18 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R19 2.81678 -0.00003 0.00000 -0.00013 -0.00013 2.81664 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 2.87801 -0.00001 0.00000 -0.00001 -0.00001 2.87800 R22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R23 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R24 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R25 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12805 A1 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A2 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A3 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A4 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A5 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A6 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A7 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A8 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A9 2.10324 0.00000 0.00000 0.00004 0.00004 2.10328 A10 1.74570 0.00000 0.00000 0.00006 0.00006 1.74577 A11 2.20173 0.00000 0.00000 -0.00003 -0.00003 2.20170 A12 1.87762 0.00000 0.00000 -0.00004 -0.00004 1.87758 A13 1.54674 0.00000 0.00000 -0.00004 -0.00004 1.54670 A14 1.86748 0.00000 0.00000 0.00001 0.00001 1.86748 A15 2.10330 0.00000 0.00000 0.00001 0.00001 2.10332 A16 1.74570 0.00000 0.00000 -0.00007 -0.00007 1.74563 A17 2.20170 0.00000 0.00000 -0.00001 -0.00001 2.20168 A18 1.87753 0.00000 0.00000 0.00004 0.00004 1.87757 A19 1.54675 0.00000 0.00000 0.00002 0.00002 1.54677 A20 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A21 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A22 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A23 1.68873 0.00000 0.00000 -0.00012 -0.00012 1.68861 A24 1.71106 0.00000 0.00000 0.00009 0.00009 1.71114 A25 1.65520 0.00000 0.00000 0.00001 0.00001 1.65521 A26 2.09389 0.00000 0.00000 0.00000 0.00000 2.09390 A27 2.09296 0.00000 0.00000 0.00006 0.00006 2.09302 A28 2.02914 0.00000 0.00000 -0.00006 -0.00006 2.02908 A29 1.68876 0.00000 0.00000 -0.00010 -0.00010 1.68867 A30 1.71107 0.00000 0.00000 0.00005 0.00005 1.71112 A31 1.65526 0.00000 0.00000 -0.00008 -0.00008 1.65518 A32 2.09389 0.00000 0.00000 0.00000 0.00000 2.09390 A33 2.09292 0.00000 0.00000 0.00007 0.00007 2.09300 A34 2.02913 0.00000 0.00000 -0.00002 -0.00002 2.02910 A35 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 A36 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A37 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A38 1.98196 0.00000 0.00000 0.00005 0.00005 1.98201 A39 1.92131 0.00000 0.00000 -0.00002 -0.00002 1.92129 A40 1.87543 0.00000 0.00000 0.00004 0.00004 1.87547 A41 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A42 1.90384 -0.00001 0.00000 -0.00005 -0.00005 1.90379 A43 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A44 1.98200 0.00000 0.00000 -0.00002 -0.00002 1.98199 A45 1.92134 0.00000 0.00000 -0.00005 -0.00005 1.92129 A46 1.87546 0.00000 0.00000 0.00004 0.00004 1.87550 A47 1.91887 0.00000 0.00000 0.00001 0.00001 1.91888 A48 1.90377 0.00000 0.00000 0.00002 0.00002 1.90379 A49 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 D1 -0.00912 0.00000 0.00000 -0.00013 -0.00013 -0.00925 D2 3.12452 0.00000 0.00000 -0.00024 -0.00024 3.12429 D3 0.00555 0.00000 0.00000 0.00015 0.00015 0.00570 D4 2.68725 0.00000 0.00000 0.00016 0.00016 2.68741 D5 -1.94927 0.00000 0.00000 0.00014 0.00014 -1.94913 D6 -3.12600 0.00000 0.00000 0.00029 0.00029 -3.12571 D7 -0.44429 0.00000 0.00000 0.00030 0.00030 -0.44400 D8 1.20237 0.00000 0.00000 0.00027 0.00027 1.20264 D9 0.00918 0.00000 0.00000 0.00005 0.00005 0.00923 D10 -3.12438 0.00000 0.00000 0.00007 0.00007 -3.12431 D11 -0.00571 0.00000 0.00000 0.00004 0.00004 -0.00566 D12 -2.68734 0.00000 0.00000 0.00003 0.00003 -2.68731 D13 1.94921 0.00000 0.00000 0.00003 0.00003 1.94923 D14 3.12574 0.00000 0.00000 0.00002 0.00002 3.12576 D15 0.44410 0.00000 0.00000 0.00001 0.00001 0.44411 D16 -1.20254 0.00000 0.00000 0.00001 0.00001 -1.20253 D17 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D18 -2.64818 0.00000 0.00000 -0.00013 -0.00013 -2.64831 D19 1.86271 0.00000 0.00000 -0.00018 -0.00018 1.86253 D20 2.64826 0.00000 0.00000 -0.00008 -0.00008 2.64818 D21 -0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00011 D22 -1.77231 0.00000 0.00000 -0.00014 -0.00014 -1.77245 D23 -1.86256 0.00000 0.00000 -0.00017 -0.00017 -1.86273 D24 1.77235 0.00000 0.00000 -0.00019 -0.00019 1.77216 D25 0.00006 0.00000 0.00000 -0.00023 -0.00023 -0.00018 D26 -0.94309 0.00000 0.00000 0.00024 0.00024 -0.94285 D27 1.18015 0.00000 0.00000 0.00023 0.00023 1.18039 D28 -3.05380 0.00000 0.00000 0.00019 0.00019 -3.05361 D29 1.00391 0.00001 0.00000 0.00025 0.00025 1.00417 D30 3.12716 0.00000 0.00000 0.00025 0.00025 3.12741 D31 -1.10679 0.00000 0.00000 0.00021 0.00021 -1.10659 D32 -3.05070 0.00000 0.00000 0.00020 0.00020 -3.05050 D33 -0.92745 0.00000 0.00000 0.00019 0.00019 -0.92726 D34 1.12178 0.00000 0.00000 0.00015 0.00015 1.12193 D35 0.94298 0.00000 0.00000 0.00015 0.00015 0.94313 D36 -1.18027 0.00000 0.00000 0.00015 0.00015 -1.18012 D37 3.05368 0.00000 0.00000 0.00019 0.00019 3.05386 D38 -1.00401 0.00000 0.00000 0.00016 0.00016 -1.00385 D39 -3.12726 0.00000 0.00000 0.00016 0.00016 -3.12710 D40 1.10669 0.00000 0.00000 0.00020 0.00020 1.10688 D41 3.05066 0.00000 0.00000 0.00016 0.00016 3.05082 D42 0.92740 0.00000 0.00000 0.00016 0.00016 0.92757 D43 -1.12183 0.00000 0.00000 0.00020 0.00020 -1.12163 D44 -1.14986 0.00000 0.00000 -0.00001 -0.00001 -1.14987 D45 -2.95359 0.00000 0.00000 -0.00004 -0.00004 -2.95363 D46 0.58783 0.00000 0.00000 -0.00006 -0.00006 0.58777 D47 1.82211 0.00000 0.00000 0.00001 0.00001 1.82212 D48 0.01838 0.00000 0.00000 -0.00002 -0.00002 0.01836 D49 -2.72338 0.00000 0.00000 -0.00003 -0.00003 -2.72342 D50 0.00014 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D51 2.97282 0.00000 0.00000 -0.00006 -0.00006 2.97276 D52 -2.97255 0.00000 0.00000 -0.00017 -0.00017 -2.97271 D53 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D54 1.19451 0.00000 0.00000 0.00002 0.00002 1.19453 D55 -0.96542 0.00000 0.00000 0.00005 0.00005 -0.96537 D56 -2.98163 0.00000 0.00000 0.00006 0.00006 -2.98157 D57 -0.56227 0.00000 0.00000 0.00013 0.00013 -0.56213 D58 -2.72220 0.00000 0.00000 0.00017 0.00017 -2.72203 D59 1.54478 0.00000 0.00000 0.00018 0.00018 1.54495 D60 2.96482 0.00000 0.00000 0.00011 0.00011 2.96493 D61 0.80488 0.00000 0.00000 0.00015 0.00015 0.80503 D62 -1.21132 0.00000 0.00000 0.00015 0.00015 -1.21117 D63 1.14969 0.00000 0.00000 0.00012 0.00012 1.14981 D64 -1.82228 0.00000 0.00000 0.00003 0.00003 -1.82225 D65 2.95346 0.00000 0.00000 0.00012 0.00012 2.95358 D66 -0.01851 0.00000 0.00000 0.00003 0.00003 -0.01848 D67 -0.58809 0.00001 0.00000 0.00026 0.00026 -0.58783 D68 2.72313 0.00000 0.00000 0.00017 0.00017 2.72330 D69 -1.19438 0.00000 0.00000 -0.00001 -0.00001 -1.19439 D70 0.96551 0.00000 0.00000 0.00000 0.00000 0.96551 D71 2.98171 0.00000 0.00000 0.00000 0.00000 2.98172 D72 0.56247 -0.00001 0.00000 -0.00016 -0.00016 0.56232 D73 2.72237 0.00000 0.00000 -0.00015 -0.00015 2.72222 D74 -1.54462 0.00000 0.00000 -0.00015 -0.00015 -1.54476 D75 -2.96473 0.00000 0.00000 -0.00002 -0.00002 -2.96475 D76 -0.80484 0.00000 0.00000 -0.00001 -0.00001 -0.80485 D77 1.21136 0.00000 0.00000 -0.00001 -0.00001 1.21136 D78 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00012 D79 2.16120 0.00000 0.00000 -0.00010 -0.00010 2.16109 D80 -2.09111 0.00000 0.00000 -0.00009 -0.00009 -2.09120 D81 -2.16130 0.00000 0.00000 -0.00003 -0.00003 -2.16134 D82 -0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00013 D83 2.03086 0.00000 0.00000 -0.00009 -0.00009 2.03077 D84 2.09094 0.00000 0.00000 0.00001 0.00001 2.09095 D85 -2.03097 0.00000 0.00000 -0.00006 -0.00006 -2.03103 D86 -0.00009 0.00000 0.00000 -0.00005 -0.00005 -0.00014 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.102251D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4892 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R6 R(3,9) 1.2206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4085 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,11) 2.1623 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R11 R(5,12) 2.1624 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3972 -DE/DX = 0.0 ! ! R14 R(10,20) 1.1006 -DE/DX = 0.0 ! ! R15 R(11,15) 1.1024 -DE/DX = 0.0 ! ! R16 R(11,17) 1.4906 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3931 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1024 -DE/DX = 0.0 ! ! R19 R(12,16) 1.4906 -DE/DX = 0.0 ! ! R20 R(13,21) 1.1006 -DE/DX = 0.0 ! ! R21 R(16,17) 1.523 -DE/DX = 0.0 ! ! R22 R(16,22) 1.1224 -DE/DX = 0.0 ! ! R23 R(16,23) 1.1261 -DE/DX = 0.0 ! ! R24 R(17,18) 1.1224 -DE/DX = 0.0 ! ! R25 R(17,19) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0178 -DE/DX = 0.0 ! ! A2 A(2,1,8) 116.2179 -DE/DX = 0.0 ! ! A3 A(5,1,8) 134.7622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9648 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0179 -DE/DX = 0.0 ! ! A6 A(2,3,9) 116.2185 -DE/DX = 0.0 ! ! A7 A(4,3,9) 134.7614 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.9981 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.5065 -DE/DX = 0.0 ! ! A10 A(3,4,11) 100.0215 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.15 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.5794 -DE/DX = 0.0 ! ! A13 A(6,4,11) 88.6217 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9987 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.5104 -DE/DX = 0.0 ! ! A16 A(1,5,12) 100.0213 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.148 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.5745 -DE/DX = 0.0 ! ! A19 A(7,5,12) 88.6222 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.2168 -DE/DX = 0.0 ! ! A21 A(11,10,20) 120.7313 -DE/DX = 0.0 ! ! A22 A(13,10,20) 120.3277 -DE/DX = 0.0 ! ! A23 A(4,11,10) 96.7569 -DE/DX = 0.0 ! ! A24 A(4,11,15) 98.0363 -DE/DX = 0.0 ! ! A25 A(4,11,17) 94.8358 -DE/DX = 0.0 ! ! A26 A(10,11,15) 119.9712 -DE/DX = 0.0 ! ! A27 A(10,11,17) 119.9176 -DE/DX = 0.0 ! ! A28 A(15,11,17) 116.2609 -DE/DX = 0.0 ! ! A29 A(5,12,13) 96.7589 -DE/DX = 0.0 ! ! A30 A(5,12,14) 98.0369 -DE/DX = 0.0 ! ! A31 A(5,12,16) 94.8396 -DE/DX = 0.0 ! ! A32 A(13,12,14) 119.9711 -DE/DX = 0.0 ! ! A33 A(13,12,16) 119.9157 -DE/DX = 0.0 ! ! A34 A(14,12,16) 116.2604 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.216 -DE/DX = 0.0 ! ! A36 A(10,13,21) 120.3283 -DE/DX = 0.0 ! ! A37 A(12,13,21) 120.7314 -DE/DX = 0.0 ! ! A38 A(12,16,17) 113.5579 -DE/DX = 0.0 ! ! A39 A(12,16,22) 110.0831 -DE/DX = 0.0 ! ! A40 A(12,16,23) 107.4544 -DE/DX = 0.0 ! ! A41 A(17,16,22) 109.9435 -DE/DX = 0.0 ! ! A42 A(17,16,23) 109.0821 -DE/DX = 0.0 ! ! A43 A(22,16,23) 106.4394 -DE/DX = 0.0 ! ! A44 A(11,17,16) 113.5603 -DE/DX = 0.0 ! ! A45 A(11,17,18) 110.0847 -DE/DX = 0.0 ! ! A46 A(11,17,19) 107.4557 -DE/DX = 0.0 ! ! A47 A(16,17,18) 109.943 -DE/DX = 0.0 ! ! A48 A(16,17,19) 109.078 -DE/DX = 0.0 ! ! A49 A(18,17,19) 106.4384 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5226 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 179.0219 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.3179 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 153.9683 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -111.6849 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) -179.1067 -DE/DX = 0.0 ! ! D7 D(8,1,5,7) -25.4562 -DE/DX = 0.0 ! ! D8 D(8,1,5,12) 68.8905 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.526 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.0138 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.3269 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -153.9734 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 111.6812 -DE/DX = 0.0 ! ! D14 D(9,3,4,5) 179.0916 -DE/DX = 0.0 ! ! D15 D(9,3,4,6) 25.4452 -DE/DX = 0.0 ! ! D16 D(9,3,4,11) -68.9002 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0054 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -151.7296 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 106.7255 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 151.734 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) -0.001 -DE/DX = 0.0 ! ! D22 D(6,4,5,12) -101.5458 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) -106.7169 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) 101.5481 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 0.0033 -DE/DX = 0.0 ! ! D26 D(3,4,11,10) -54.0353 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) 67.6179 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -174.9699 -DE/DX = 0.0 ! ! D29 D(5,4,11,10) 57.52 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 179.1732 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -63.4146 -DE/DX = 0.0 ! ! D32 D(6,4,11,10) -174.7924 -DE/DX = 0.0 ! ! D33 D(6,4,11,15) -53.1392 -DE/DX = 0.0 ! ! D34 D(6,4,11,17) 64.273 -DE/DX = 0.0 ! ! D35 D(1,5,12,13) 54.029 -DE/DX = 0.0 ! ! D36 D(1,5,12,14) -67.6247 -DE/DX = 0.0 ! ! D37 D(1,5,12,16) 174.9628 -DE/DX = 0.0 ! ! D38 D(4,5,12,13) -57.5254 -DE/DX = 0.0 ! ! D39 D(4,5,12,14) -179.179 -DE/DX = 0.0 ! ! D40 D(4,5,12,16) 63.4085 -DE/DX = 0.0 ! ! D41 D(7,5,12,13) 174.79 -DE/DX = 0.0 ! ! D42 D(7,5,12,14) 53.1363 -DE/DX = 0.0 ! ! D43 D(7,5,12,16) -64.2762 -DE/DX = 0.0 ! ! D44 D(13,10,11,4) -65.8821 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -169.2283 -DE/DX = 0.0 ! ! D46 D(13,10,11,17) 33.6801 -DE/DX = 0.0 ! ! D47 D(20,10,11,4) 104.3994 -DE/DX = 0.0 ! ! D48 D(20,10,11,15) 1.0532 -DE/DX = 0.0 ! ! D49 D(20,10,11,17) -156.0384 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) 0.0078 -DE/DX = 0.0 ! ! D51 D(11,10,13,21) 170.33 -DE/DX = 0.0 ! ! D52 D(20,10,13,12) -170.3143 -DE/DX = 0.0 ! ! D53 D(20,10,13,21) 0.0078 -DE/DX = 0.0 ! ! D54 D(4,11,17,16) 68.4405 -DE/DX = 0.0 ! ! D55 D(4,11,17,18) -55.3146 -DE/DX = 0.0 ! ! D56 D(4,11,17,19) -170.8348 -DE/DX = 0.0 ! ! D57 D(10,11,17,16) -32.2156 -DE/DX = 0.0 ! ! D58 D(10,11,17,18) -155.9707 -DE/DX = 0.0 ! ! D59 D(10,11,17,19) 88.5091 -DE/DX = 0.0 ! ! D60 D(15,11,17,16) 169.8715 -DE/DX = 0.0 ! ! D61 D(15,11,17,18) 46.1164 -DE/DX = 0.0 ! ! D62 D(15,11,17,19) -69.4038 -DE/DX = 0.0 ! ! D63 D(5,12,13,10) 65.8726 -DE/DX = 0.0 ! ! D64 D(5,12,13,21) -104.4089 -DE/DX = 0.0 ! ! D65 D(14,12,13,10) 169.2208 -DE/DX = 0.0 ! ! D66 D(14,12,13,21) -1.0608 -DE/DX = 0.0 ! ! D67 D(16,12,13,10) -33.6949 -DE/DX = 0.0 ! ! D68 D(16,12,13,21) 156.0236 -DE/DX = 0.0 ! ! D69 D(5,12,16,17) -68.433 -DE/DX = 0.0 ! ! D70 D(5,12,16,22) 55.3197 -DE/DX = 0.0 ! ! D71 D(5,12,16,23) 170.8396 -DE/DX = 0.0 ! ! D72 D(13,12,16,17) 32.2274 -DE/DX = 0.0 ! ! D73 D(13,12,16,22) 155.9801 -DE/DX = 0.0 ! ! D74 D(13,12,16,23) -88.5 -DE/DX = 0.0 ! ! D75 D(14,12,16,17) -169.8665 -DE/DX = 0.0 ! ! D76 D(14,12,16,22) -46.1138 -DE/DX = 0.0 ! ! D77 D(14,12,16,23) 69.4061 -DE/DX = 0.0 ! ! D78 D(12,16,17,11) -0.0048 -DE/DX = 0.0 ! ! D79 D(12,16,17,18) 123.8274 -DE/DX = 0.0 ! ! D80 D(12,16,17,19) -119.8118 -DE/DX = 0.0 ! ! D81 D(22,16,17,11) -123.8335 -DE/DX = 0.0 ! ! D82 D(22,16,17,18) -0.0013 -DE/DX = 0.0 ! ! D83 D(22,16,17,19) 116.3595 -DE/DX = 0.0 ! ! D84 D(23,16,17,11) 119.8019 -DE/DX = 0.0 ! ! D85 D(23,16,17,18) -116.366 -DE/DX = 0.0 ! ! D86 D(23,16,17,19) -0.0051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782399 -1.083351 0.062712 2 8 0 2.414507 0.090717 0.517894 3 6 0 1.763526 1.191775 -0.072930 4 6 0 0.656220 0.694975 -0.936001 5 6 0 0.667940 -0.710989 -0.852237 6 1 0 0.306098 1.287353 -1.785113 7 1 0 0.328522 -1.405695 -1.624686 8 8 0 2.243342 -2.137068 0.471368 9 8 0 2.206670 2.294053 0.207056 10 6 0 -0.693329 0.817684 1.406830 11 6 0 -1.047047 1.402296 0.192835 12 6 0 -1.024633 -1.307328 0.354242 13 6 0 -0.681876 -0.577019 1.489930 14 1 0 -0.856298 -2.396451 0.328302 15 1 0 -0.896657 2.483269 0.037630 16 6 0 -2.046737 -0.775262 -0.591287 17 6 0 -2.059252 0.744966 -0.681876 18 1 0 -1.914528 1.066189 -1.747575 19 1 0 -3.072658 1.123973 -0.369621 20 1 0 -0.279017 1.426583 2.224740 21 1 0 -0.258571 -1.077639 2.374001 22 1 0 -1.895744 -1.218355 -1.611444 23 1 0 -3.054035 -1.131150 -0.235159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408967 0.000000 3 C 2.279244 1.408964 0.000000 4 C 2.329840 2.360193 1.489237 0.000000 5 C 1.489230 2.360188 2.329837 1.408506 0.000000 6 H 3.348755 3.343825 2.250511 1.092926 2.234850 7 H 2.250550 3.343834 3.348736 2.234836 1.092931 8 O 1.220568 2.234834 3.407004 3.538377 2.503502 9 O 3.407007 2.234839 1.220568 2.503502 3.538371 10 C 3.398502 3.313206 2.892365 2.706510 3.048488 11 C 3.768440 3.715947 2.830949 2.162334 2.915361 12 C 2.831003 3.716045 3.768530 2.915340 2.162409 13 C 2.892400 3.313354 3.398699 3.048543 2.706603 14 H 2.959306 4.113407 4.460923 3.666482 2.560812 15 H 4.460801 4.113243 2.959181 2.560738 3.666485 16 C 3.896782 4.677916 4.319263 3.096191 2.727947 17 C 4.319194 4.677821 3.896677 2.727795 3.096192 18 H 4.643806 4.982413 4.043302 2.721250 3.260235 19 H 5.350773 5.653697 4.845751 3.795966 4.194291 20 H 3.901739 3.457301 3.083245 3.376417 3.864418 21 H 3.083447 3.457678 3.902126 3.864598 3.376606 22 H 4.043483 4.982571 4.643922 3.260304 2.721450 23 H 4.845833 5.653759 5.350812 4.194270 3.796105 6 7 8 9 10 6 H 0.000000 7 H 2.697915 0.000000 8 O 4.535557 2.931703 0.000000 9 O 2.931613 4.535510 4.439148 0.000000 10 C 3.377564 3.895855 4.269623 3.468302 0.000000 11 C 2.399268 3.616682 4.840592 3.373737 1.393080 12 C 3.616635 2.399346 3.373699 4.840756 2.394447 13 C 3.895880 3.377639 3.468158 4.269955 1.397223 14 H 4.403192 2.489892 3.113762 5.603330 3.394178 15 H 2.489824 4.403226 5.603145 3.113703 2.165693 16 C 3.348944 2.665936 4.624773 5.305611 2.891653 17 C 2.665745 3.348985 5.305507 4.624712 2.496743 18 H 2.231928 3.340148 5.698460 4.723612 3.391659 19 H 3.666920 4.420683 6.292973 5.438102 2.985096 20 H 4.054708 4.817570 4.704913 3.316954 1.100631 21 H 4.817703 4.054849 3.316921 4.705461 2.171793 22 H 3.340186 2.232181 4.723788 5.698575 3.834218 23 H 4.420634 3.667131 5.438129 6.293058 3.473760 11 12 13 14 15 11 C 0.000000 12 C 2.714520 0.000000 13 C 2.394472 1.393062 0.000000 14 H 3.805945 1.102361 2.165673 0.000000 15 H 1.102364 3.805948 3.394211 4.888536 0.000000 16 C 2.521108 1.490575 2.496719 2.211570 3.512298 17 C 1.490558 2.521088 2.891635 3.512273 2.211564 18 H 2.151902 3.292891 3.834189 4.173607 2.496224 19 H 2.120595 3.260308 3.473780 4.218144 2.597792 20 H 2.172348 3.395434 2.171787 4.306428 2.506295 21 H 3.395477 2.172335 1.100632 2.506278 4.306489 22 H 3.292951 2.151899 3.391653 2.496191 4.173684 23 H 3.260296 2.120590 2.984984 2.597791 4.218141 16 17 18 19 20 16 C 0.000000 17 C 1.522975 0.000000 18 H 2.178399 1.122428 0.000000 19 H 2.169964 1.126118 1.800933 0.000000 20 H 3.987851 3.475954 4.310924 3.824489 0.000000 21 H 3.475903 3.987823 4.932098 4.504848 2.508749 22 H 1.122431 2.178408 2.288674 2.900647 4.932120 23 H 1.126114 2.170013 2.900720 2.259205 4.504866 21 22 23 21 H 0.000000 22 H 4.310906 0.000000 23 H 3.824291 1.800945 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 -1.466962 1.139661 -0.243304 2 8 0 -2.154950 0.000085 0.218461 3 6 0 -1.467067 -1.139584 -0.243220 4 6 0 -0.277370 -0.704297 -1.026147 5 6 0 -0.277356 0.704209 -1.026264 6 1 0 0.142114 -1.349083 -1.802530 7 1 0 0.142165 1.348832 -1.802769 8 8 0 -1.949333 2.219643 0.057931 9 8 0 -1.949609 -2.219505 0.057958 10 6 0 0.846145 -0.698492 1.436144 11 6 0 1.303320 -1.357288 0.296999 12 6 0 1.303520 1.357232 0.296765 13 6 0 0.846330 0.698730 1.436053 14 1 0 1.153447 2.444241 0.191460 15 1 0 1.153080 -2.444296 0.191883 16 6 0 2.401817 0.761313 -0.515908 17 6 0 2.401649 -0.761662 -0.515815 18 1 0 2.352429 -1.144565 -1.569763 19 1 0 3.376194 -1.129822 -0.088193 20 1 0 0.349014 -1.254133 2.245782 21 1 0 0.349458 1.254617 2.245682 22 1 0 2.352707 1.144108 -1.569904 23 1 0 3.376379 1.129383 -0.088256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577757 0.8580766 0.6509462 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45885 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18301 -0.97000 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45831 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678881 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258670 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206881 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206897 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826733 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265266 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265267 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150347 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083418 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083422 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150355 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861270 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140036 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140036 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900626 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847288 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847289 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909899 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900620 Mulliken charges: 1 1 C 0.321119 2 O -0.258670 3 C 0.321109 4 C -0.206881 5 C -0.206897 6 H 0.173263 7 H 0.173267 8 O -0.265266 9 O -0.265267 10 C -0.150347 11 C -0.083418 12 C -0.083422 13 C -0.150355 14 H 0.138725 15 H 0.138730 16 C -0.140036 17 C -0.140036 18 H 0.090103 19 H 0.099374 20 H 0.152712 21 H 0.152711 22 H 0.090101 23 H 0.099380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321119 2 O -0.258670 3 C 0.321109 4 C -0.033618 5 C -0.033631 8 O -0.265266 9 O -0.265267 10 C 0.002366 11 C 0.055312 12 C 0.055303 13 C 0.002356 16 C 0.049446 17 C 0.049441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= -0.0004 Z= -1.9279 Tot= 6.1662 N-N= 4.686194268159D+02 E-N=-8.394425499675D+02 KE=-4.711695108810D+01 1|1| IMPERIAL COLLEGE-CHWS-100|FTS|RAM1|ZDO|C10H10O3|SDS111|19-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,1.782398624,-1.0833514576,0.0627122312|O,2.4145071172, 0.0907165728,0.5178936937|C,1.7635262216,1.191774915,-0.072930269|C,0. 6562199733,0.6949754257,-0.9360005647|C,0.6679397552,-0.7109888869,-0. 8522371615|H,0.3060978358,1.2873528065,-1.7851125494|H,0.3285223294,-1 .4056950903,-1.6246861131|O,2.2433416333,-2.1370677365,0.4713682842|O, 2.2066698575,2.2940526709,0.2070563818|C,-0.6933294649,0.81768356,1.40 68297751|C,-1.0470467931,1.4022962544,0.1928346683|C,-1.0246327366,-1. 3073277363,0.3542416573|C,-0.681876317,-0.5770186339,1.4899304066|H,-0 .8562982914,-2.3964514545,0.3283019457|H,-0.8966570673,2.4832687503,0. 0376300137|C,-2.0467365703,-0.7752616984,-0.5912865969|C,-2.059252382, 0.7449656289,-0.681876275|H,-1.9145281732,1.066188893,-1.7475752604|H, -3.0726584829,1.1239730333,-0.3696214787|H,-0.2790166157,1.4265825793, 2.224739593|H,-0.2585707698,-1.0776391366,2.3740014391|H,-1.8957441686 ,-1.2183554853,-1.6114437167|H,-3.0540345548,-1.1311499439,-0.23515872 42||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=4.669e-009|R MSF=8.896e-006|Dipole=-2.2229222,-0.0761788,-0.9685848|PG=C01 [X(C10H1 0O3)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 13:00:21 2014. 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=2,116=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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.782398624,-1.0833514576,0.0627122312 O,0,2.4145071172,0.0907165728,0.5178936937 C,0,1.7635262216,1.191774915,-0.072930269 C,0,0.6562199733,0.6949754257,-0.9360005647 C,0,0.6679397552,-0.7109888869,-0.8522371615 H,0,0.3060978358,1.2873528065,-1.7851125494 H,0,0.3285223294,-1.4056950903,-1.6246861131 O,0,2.2433416333,-2.1370677365,0.4713682842 O,0,2.2066698575,2.2940526709,0.2070563818 C,0,-0.6933294649,0.81768356,1.4068297751 C,0,-1.0470467931,1.4022962544,0.1928346683 C,0,-1.0246327366,-1.3073277363,0.3542416573 C,0,-0.681876317,-0.5770186339,1.4899304066 H,0,-0.8562982914,-2.3964514545,0.3283019457 H,0,-0.8966570673,2.4832687503,0.0376300137 C,0,-2.0467365703,-0.7752616984,-0.5912865969 C,0,-2.059252382,0.7449656289,-0.681876275 H,0,-1.9145281732,1.066188893,-1.7475752604 H,0,-3.0726584829,1.1239730333,-0.3696214787 H,0,-0.2790166157,1.4265825793,2.224739593 H,0,-0.2585707698,-1.0776391366,2.3740014391 H,0,-1.8957441686,-1.2183554853,-1.6114437167 H,0,-3.0540345548,-1.1311499439,-0.2351587242 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4892 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4085 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.1623 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3931 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3972 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.4906 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3931 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1024 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.4906 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.523 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.1224 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.1224 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0178 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 116.2179 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 134.7622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9648 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 109.0179 calculate D2E/DX2 analytically ! ! A6 A(2,3,9) 116.2185 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 134.7614 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 106.9981 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.5065 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 100.0215 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 126.15 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 107.5794 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 88.6217 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.9987 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.5104 calculate D2E/DX2 analytically ! ! A16 A(1,5,12) 100.0213 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 126.148 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 107.5745 calculate D2E/DX2 analytically ! ! A19 A(7,5,12) 88.6222 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 118.2168 calculate D2E/DX2 analytically ! ! A21 A(11,10,20) 120.7313 calculate D2E/DX2 analytically ! ! A22 A(13,10,20) 120.3277 calculate D2E/DX2 analytically ! ! A23 A(4,11,10) 96.7569 calculate D2E/DX2 analytically ! ! A24 A(4,11,15) 98.0363 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 94.8358 calculate D2E/DX2 analytically ! ! A26 A(10,11,15) 119.9712 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 119.9176 calculate D2E/DX2 analytically ! ! A28 A(15,11,17) 116.2609 calculate D2E/DX2 analytically ! ! A29 A(5,12,13) 96.7589 calculate D2E/DX2 analytically ! ! A30 A(5,12,14) 98.0369 calculate D2E/DX2 analytically ! ! A31 A(5,12,16) 94.8396 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 119.9711 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 119.9157 calculate D2E/DX2 analytically ! ! A34 A(14,12,16) 116.2604 calculate D2E/DX2 analytically ! ! A35 A(10,13,12) 118.216 calculate D2E/DX2 analytically ! ! A36 A(10,13,21) 120.3283 calculate D2E/DX2 analytically ! ! A37 A(12,13,21) 120.7314 calculate D2E/DX2 analytically ! ! A38 A(12,16,17) 113.5579 calculate D2E/DX2 analytically ! ! A39 A(12,16,22) 110.0831 calculate D2E/DX2 analytically ! ! A40 A(12,16,23) 107.4544 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 109.9435 calculate D2E/DX2 analytically ! ! A42 A(17,16,23) 109.0821 calculate D2E/DX2 analytically ! ! A43 A(22,16,23) 106.4394 calculate D2E/DX2 analytically ! ! A44 A(11,17,16) 113.5603 calculate D2E/DX2 analytically ! ! A45 A(11,17,18) 110.0847 calculate D2E/DX2 analytically ! ! A46 A(11,17,19) 107.4557 calculate D2E/DX2 analytically ! ! A47 A(16,17,18) 109.943 calculate D2E/DX2 analytically ! ! A48 A(16,17,19) 109.078 calculate D2E/DX2 analytically ! ! A49 A(18,17,19) 106.4384 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.5226 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) 179.0219 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.3179 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 153.9683 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,12) -111.6849 calculate D2E/DX2 analytically ! ! D6 D(8,1,5,4) -179.1067 calculate D2E/DX2 analytically ! ! D7 D(8,1,5,7) -25.4562 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,12) 68.8905 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.526 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.0138 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.3269 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -153.9734 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) 111.6812 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,5) 179.0916 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,6) 25.4452 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,11) -68.9002 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0054 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -151.7296 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,12) 106.7255 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 151.734 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) -0.001 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,12) -101.5458 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) -106.7169 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) 101.5481 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 0.0033 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,10) -54.0353 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) 67.6179 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -174.9699 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,10) 57.52 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) 179.1732 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) -63.4146 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,10) -174.7924 calculate D2E/DX2 analytically ! ! D33 D(6,4,11,15) -53.1392 calculate D2E/DX2 analytically ! ! D34 D(6,4,11,17) 64.273 calculate D2E/DX2 analytically ! ! D35 D(1,5,12,13) 54.029 calculate D2E/DX2 analytically ! ! D36 D(1,5,12,14) -67.6247 calculate D2E/DX2 analytically ! ! D37 D(1,5,12,16) 174.9628 calculate D2E/DX2 analytically ! ! D38 D(4,5,12,13) -57.5254 calculate D2E/DX2 analytically ! ! D39 D(4,5,12,14) -179.179 calculate D2E/DX2 analytically ! ! D40 D(4,5,12,16) 63.4085 calculate D2E/DX2 analytically ! ! D41 D(7,5,12,13) 174.79 calculate D2E/DX2 analytically ! ! D42 D(7,5,12,14) 53.1363 calculate D2E/DX2 analytically ! ! D43 D(7,5,12,16) -64.2762 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,4) -65.8821 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,15) -169.2283 calculate D2E/DX2 analytically ! ! D46 D(13,10,11,17) 33.6801 calculate D2E/DX2 analytically ! ! D47 D(20,10,11,4) 104.3994 calculate D2E/DX2 analytically ! ! D48 D(20,10,11,15) 1.0532 calculate D2E/DX2 analytically ! ! D49 D(20,10,11,17) -156.0384 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,12) 0.0078 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,21) 170.33 calculate D2E/DX2 analytically ! ! D52 D(20,10,13,12) -170.3143 calculate D2E/DX2 analytically ! ! D53 D(20,10,13,21) 0.0078 calculate D2E/DX2 analytically ! ! D54 D(4,11,17,16) 68.4405 calculate D2E/DX2 analytically ! ! D55 D(4,11,17,18) -55.3146 calculate D2E/DX2 analytically ! ! D56 D(4,11,17,19) -170.8348 calculate D2E/DX2 analytically ! ! D57 D(10,11,17,16) -32.2156 calculate D2E/DX2 analytically ! ! D58 D(10,11,17,18) -155.9707 calculate D2E/DX2 analytically ! ! D59 D(10,11,17,19) 88.5091 calculate D2E/DX2 analytically ! ! D60 D(15,11,17,16) 169.8715 calculate D2E/DX2 analytically ! ! D61 D(15,11,17,18) 46.1164 calculate D2E/DX2 analytically ! ! D62 D(15,11,17,19) -69.4038 calculate D2E/DX2 analytically ! ! D63 D(5,12,13,10) 65.8726 calculate D2E/DX2 analytically ! ! D64 D(5,12,13,21) -104.4089 calculate D2E/DX2 analytically ! ! D65 D(14,12,13,10) 169.2208 calculate D2E/DX2 analytically ! ! D66 D(14,12,13,21) -1.0608 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,10) -33.6949 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,21) 156.0236 calculate D2E/DX2 analytically ! ! D69 D(5,12,16,17) -68.433 calculate D2E/DX2 analytically ! ! D70 D(5,12,16,22) 55.3197 calculate D2E/DX2 analytically ! ! D71 D(5,12,16,23) 170.8396 calculate D2E/DX2 analytically ! ! D72 D(13,12,16,17) 32.2274 calculate D2E/DX2 analytically ! ! D73 D(13,12,16,22) 155.9801 calculate D2E/DX2 analytically ! ! D74 D(13,12,16,23) -88.5 calculate D2E/DX2 analytically ! ! D75 D(14,12,16,17) -169.8665 calculate D2E/DX2 analytically ! ! D76 D(14,12,16,22) -46.1138 calculate D2E/DX2 analytically ! ! D77 D(14,12,16,23) 69.4061 calculate D2E/DX2 analytically ! ! D78 D(12,16,17,11) -0.0048 calculate D2E/DX2 analytically ! ! D79 D(12,16,17,18) 123.8274 calculate D2E/DX2 analytically ! ! D80 D(12,16,17,19) -119.8118 calculate D2E/DX2 analytically ! ! D81 D(22,16,17,11) -123.8335 calculate D2E/DX2 analytically ! ! D82 D(22,16,17,18) -0.0013 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,19) 116.3595 calculate D2E/DX2 analytically ! ! D84 D(23,16,17,11) 119.8019 calculate D2E/DX2 analytically ! ! D85 D(23,16,17,18) -116.366 calculate D2E/DX2 analytically ! ! D86 D(23,16,17,19) -0.0051 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782399 -1.083351 0.062712 2 8 0 2.414507 0.090717 0.517894 3 6 0 1.763526 1.191775 -0.072930 4 6 0 0.656220 0.694975 -0.936001 5 6 0 0.667940 -0.710989 -0.852237 6 1 0 0.306098 1.287353 -1.785113 7 1 0 0.328522 -1.405695 -1.624686 8 8 0 2.243342 -2.137068 0.471368 9 8 0 2.206670 2.294053 0.207056 10 6 0 -0.693329 0.817684 1.406830 11 6 0 -1.047047 1.402296 0.192835 12 6 0 -1.024633 -1.307328 0.354242 13 6 0 -0.681876 -0.577019 1.489930 14 1 0 -0.856298 -2.396451 0.328302 15 1 0 -0.896657 2.483269 0.037630 16 6 0 -2.046737 -0.775262 -0.591287 17 6 0 -2.059252 0.744966 -0.681876 18 1 0 -1.914528 1.066189 -1.747575 19 1 0 -3.072658 1.123973 -0.369621 20 1 0 -0.279017 1.426583 2.224740 21 1 0 -0.258571 -1.077639 2.374001 22 1 0 -1.895744 -1.218355 -1.611444 23 1 0 -3.054035 -1.131150 -0.235159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408967 0.000000 3 C 2.279244 1.408964 0.000000 4 C 2.329840 2.360193 1.489237 0.000000 5 C 1.489230 2.360188 2.329837 1.408506 0.000000 6 H 3.348755 3.343825 2.250511 1.092926 2.234850 7 H 2.250550 3.343834 3.348736 2.234836 1.092931 8 O 1.220568 2.234834 3.407004 3.538377 2.503502 9 O 3.407007 2.234839 1.220568 2.503502 3.538371 10 C 3.398502 3.313206 2.892365 2.706510 3.048488 11 C 3.768440 3.715947 2.830949 2.162334 2.915361 12 C 2.831003 3.716045 3.768530 2.915340 2.162409 13 C 2.892400 3.313354 3.398699 3.048543 2.706603 14 H 2.959306 4.113407 4.460923 3.666482 2.560812 15 H 4.460801 4.113243 2.959181 2.560738 3.666485 16 C 3.896782 4.677916 4.319263 3.096191 2.727947 17 C 4.319194 4.677821 3.896677 2.727795 3.096192 18 H 4.643806 4.982413 4.043302 2.721250 3.260235 19 H 5.350773 5.653697 4.845751 3.795966 4.194291 20 H 3.901739 3.457301 3.083245 3.376417 3.864418 21 H 3.083447 3.457678 3.902126 3.864598 3.376606 22 H 4.043483 4.982571 4.643922 3.260304 2.721450 23 H 4.845833 5.653759 5.350812 4.194270 3.796105 6 7 8 9 10 6 H 0.000000 7 H 2.697915 0.000000 8 O 4.535557 2.931703 0.000000 9 O 2.931613 4.535510 4.439148 0.000000 10 C 3.377564 3.895855 4.269623 3.468302 0.000000 11 C 2.399268 3.616682 4.840592 3.373737 1.393080 12 C 3.616635 2.399346 3.373699 4.840756 2.394447 13 C 3.895880 3.377639 3.468158 4.269955 1.397223 14 H 4.403192 2.489892 3.113762 5.603330 3.394178 15 H 2.489824 4.403226 5.603145 3.113703 2.165693 16 C 3.348944 2.665936 4.624773 5.305611 2.891653 17 C 2.665745 3.348985 5.305507 4.624712 2.496743 18 H 2.231928 3.340148 5.698460 4.723612 3.391659 19 H 3.666920 4.420683 6.292973 5.438102 2.985096 20 H 4.054708 4.817570 4.704913 3.316954 1.100631 21 H 4.817703 4.054849 3.316921 4.705461 2.171793 22 H 3.340186 2.232181 4.723788 5.698575 3.834218 23 H 4.420634 3.667131 5.438129 6.293058 3.473760 11 12 13 14 15 11 C 0.000000 12 C 2.714520 0.000000 13 C 2.394472 1.393062 0.000000 14 H 3.805945 1.102361 2.165673 0.000000 15 H 1.102364 3.805948 3.394211 4.888536 0.000000 16 C 2.521108 1.490575 2.496719 2.211570 3.512298 17 C 1.490558 2.521088 2.891635 3.512273 2.211564 18 H 2.151902 3.292891 3.834189 4.173607 2.496224 19 H 2.120595 3.260308 3.473780 4.218144 2.597792 20 H 2.172348 3.395434 2.171787 4.306428 2.506295 21 H 3.395477 2.172335 1.100632 2.506278 4.306489 22 H 3.292951 2.151899 3.391653 2.496191 4.173684 23 H 3.260296 2.120590 2.984984 2.597791 4.218141 16 17 18 19 20 16 C 0.000000 17 C 1.522975 0.000000 18 H 2.178399 1.122428 0.000000 19 H 2.169964 1.126118 1.800933 0.000000 20 H 3.987851 3.475954 4.310924 3.824489 0.000000 21 H 3.475903 3.987823 4.932098 4.504848 2.508749 22 H 1.122431 2.178408 2.288674 2.900647 4.932120 23 H 1.126114 2.170013 2.900720 2.259205 4.504866 21 22 23 21 H 0.000000 22 H 4.310906 0.000000 23 H 3.824291 1.800945 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 -1.466962 1.139661 -0.243304 2 8 0 -2.154950 0.000085 0.218461 3 6 0 -1.467067 -1.139584 -0.243220 4 6 0 -0.277370 -0.704297 -1.026147 5 6 0 -0.277356 0.704209 -1.026264 6 1 0 0.142114 -1.349083 -1.802530 7 1 0 0.142165 1.348832 -1.802769 8 8 0 -1.949333 2.219643 0.057931 9 8 0 -1.949609 -2.219505 0.057958 10 6 0 0.846145 -0.698492 1.436144 11 6 0 1.303320 -1.357288 0.296999 12 6 0 1.303520 1.357232 0.296765 13 6 0 0.846330 0.698730 1.436053 14 1 0 1.153447 2.444241 0.191460 15 1 0 1.153080 -2.444296 0.191883 16 6 0 2.401817 0.761313 -0.515908 17 6 0 2.401649 -0.761662 -0.515815 18 1 0 2.352429 -1.144565 -1.569763 19 1 0 3.376194 -1.129822 -0.088193 20 1 0 0.349014 -1.254133 2.245782 21 1 0 0.349458 1.254617 2.245682 22 1 0 2.352707 1.144108 -1.569904 23 1 0 3.376379 1.129383 -0.088256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577757 0.8580766 0.6509462 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 468.6194268159 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Endo\only opt\endo_TS_guess_berny_AM1 no eigen v9.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) = -0.515047917290E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45885 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18301 -0.97000 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45831 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678881 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258670 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206881 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206897 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826733 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265266 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265267 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150347 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083418 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083422 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150355 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861270 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140036 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140036 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900626 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847288 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847289 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909899 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900620 Mulliken charges: 1 1 C 0.321119 2 O -0.258670 3 C 0.321109 4 C -0.206881 5 C -0.206897 6 H 0.173263 7 H 0.173267 8 O -0.265266 9 O -0.265267 10 C -0.150347 11 C -0.083418 12 C -0.083422 13 C -0.150355 14 H 0.138725 15 H 0.138730 16 C -0.140036 17 C -0.140036 18 H 0.090103 19 H 0.099374 20 H 0.152712 21 H 0.152711 22 H 0.090101 23 H 0.099380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321119 2 O -0.258670 3 C 0.321109 4 C -0.033618 5 C -0.033631 8 O -0.265266 9 O -0.265267 10 C 0.002366 11 C 0.055312 12 C 0.055303 13 C 0.002356 16 C 0.049446 17 C 0.049441 APT charges: 1 1 C 1.115003 2 O -0.809764 3 C 1.115004 4 C -0.150677 5 C -0.150743 6 H 0.116781 7 H 0.116793 8 O -0.711015 9 O -0.711031 10 C -0.188947 11 C -0.066535 12 C -0.066481 13 C -0.188990 14 H 0.098152 15 H 0.098172 16 C -0.041888 17 C -0.041892 18 H 0.036081 19 H 0.050494 20 H 0.147450 21 H 0.147455 22 H 0.036079 23 H 0.050498 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.115003 2 O -0.809764 3 C 1.115004 4 C -0.033896 5 C -0.033951 8 O -0.711015 9 O -0.711031 10 C -0.041497 11 C 0.031637 12 C 0.031670 13 C -0.041535 16 C 0.044689 17 C 0.044683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= -0.0004 Z= -1.9279 Tot= 6.1662 N-N= 4.686194268159D+02 E-N=-8.394425499649D+02 KE=-4.711695108826D+01 Exact polarizability: 98.592 0.003 121.593 0.855 0.000 82.631 Approx polarizability: 66.328 0.004 116.028 0.822 0.000 72.230 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.5107 -0.5191 -0.2983 -0.0104 1.3924 1.6132 Low frequencies --- 2.5043 62.4969 111.7525 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5119939 23.5509875 8.9836267 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.5107 62.4969 111.7525 Red. masses -- 6.7020 4.3339 6.8013 Frc consts -- 2.5685 0.0100 0.0500 IR Inten -- 71.5603 1.5331 3.4384 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 0.11 0.00 0.01 2 8 0.02 0.00 -0.03 0.00 -0.07 0.00 0.17 0.00 0.10 3 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 0.11 0.00 0.01 4 6 0.23 -0.12 0.23 0.02 0.06 -0.03 -0.01 0.00 -0.17 5 6 0.23 0.12 0.23 -0.02 0.06 0.03 -0.01 0.00 -0.17 6 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 -0.04 -0.01 -0.17 7 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 -0.04 0.01 -0.17 8 8 -0.01 0.00 0.00 -0.03 -0.06 0.19 0.20 0.01 0.15 9 8 -0.01 0.00 0.00 0.03 -0.06 -0.19 0.20 -0.01 0.15 10 6 -0.02 0.09 0.06 -0.06 0.16 0.06 -0.27 0.00 -0.11 11 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 -0.13 0.00 -0.05 12 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 -0.13 0.00 -0.05 13 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 -0.27 0.00 -0.11 14 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 -0.12 0.00 -0.07 15 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 -0.12 0.00 -0.07 16 6 0.01 0.00 0.00 0.01 -0.11 -0.11 -0.04 0.00 0.07 17 6 0.01 0.00 0.00 -0.01 -0.11 0.11 -0.04 0.00 0.07 18 1 0.08 0.01 -0.01 0.07 -0.27 0.17 0.07 0.00 0.06 19 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 -0.09 0.00 0.17 20 1 0.22 -0.05 0.10 -0.11 0.27 0.09 -0.38 0.00 -0.17 21 1 0.22 0.05 0.10 0.11 0.27 -0.09 -0.38 0.00 -0.17 22 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 0.06 0.00 0.06 23 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 -0.09 0.00 0.17 4 5 6 A A A Frequencies -- 113.6286 166.3841 188.0654 Red. masses -- 7.1821 15.5205 2.2259 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2331 0.9929 0.4166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 -0.02 0.07 0.00 0.08 -0.01 0.03 0.00 2 8 0.00 0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 3 6 0.11 0.08 0.02 0.07 0.00 0.08 0.01 0.03 0.00 4 6 0.02 0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 5 6 -0.02 0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 6 1 0.02 0.26 -0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 7 1 -0.02 0.26 0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 8 8 -0.32 0.02 -0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 9 8 0.32 0.02 0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 10 6 -0.07 -0.08 -0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 11 6 -0.11 -0.07 -0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 12 6 0.11 -0.07 0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 13 6 0.07 -0.08 0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 14 1 0.24 -0.05 0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 15 1 -0.24 -0.05 -0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 16 6 0.02 -0.14 -0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 17 6 -0.02 -0.14 0.02 -0.01 0.00 0.02 0.13 0.01 0.12 18 1 0.06 -0.16 0.02 0.01 0.00 0.02 0.38 -0.17 0.18 19 1 -0.07 -0.16 0.12 -0.01 0.00 0.04 0.11 0.24 0.37 20 1 -0.15 -0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 21 1 0.15 -0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 22 1 -0.06 -0.16 -0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 23 1 0.07 -0.16 -0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 7 8 9 A A A Frequencies -- 221.7818 241.4453 340.3454 Red. masses -- 4.0734 3.2200 3.0425 Frc consts -- 0.1180 0.1106 0.2076 IR Inten -- 4.6930 0.6166 0.4176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 2 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 3 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 4 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 5 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 6 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 7 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 8 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 9 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 10 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 11 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 12 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 13 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 14 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 15 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 16 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 17 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 18 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 19 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 20 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 21 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 -0.31 0.00 -0.14 22 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 23 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 10 11 12 A A A Frequencies -- 392.2917 447.5179 492.3849 Red. masses -- 10.8467 7.7053 2.1133 Frc consts -- 0.9835 0.9092 0.3019 IR Inten -- 18.4976 0.2199 0.3111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 2 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 3 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 4 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 5 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 6 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 7 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 8 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 9 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 10 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 11 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 12 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 13 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 14 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 15 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 16 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 17 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 18 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 19 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 20 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 21 1 0.07 0.00 -0.01 -0.11 -0.06 -0.02 -0.53 -0.06 -0.26 22 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 23 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 13 14 15 A A A Frequencies -- 549.6550 583.1936 600.5857 Red. masses -- 6.4138 5.5390 5.4329 Frc consts -- 1.1417 1.1100 1.1546 IR Inten -- 11.8652 0.8280 0.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 2 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 3 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 4 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 5 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 6 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 7 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 8 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 9 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 10 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 11 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 12 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 13 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 14 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 15 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 16 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 17 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 18 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 19 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 20 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 21 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 22 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 23 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 16 17 18 A A A Frequencies -- 677.8582 698.3344 732.2990 Red. masses -- 7.2708 12.1325 5.9002 Frc consts -- 1.9684 3.4860 1.8642 IR Inten -- 6.6304 1.3965 5.9365 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 2 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 3 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 4 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 5 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 6 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 7 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 8 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 9 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 10 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 12 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 13 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 14 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 15 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 16 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 17 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 18 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 19 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 20 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 21 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 22 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 23 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 773.3518 800.3232 801.8406 Red. masses -- 6.3590 1.2578 1.1394 Frc consts -- 2.2407 0.4747 0.4316 IR Inten -- 2.2966 1.0896 62.3857 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 2 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 5 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 6 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.07 0.01 0.05 7 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.07 -0.01 0.05 8 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 11 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 12 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 13 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 14 1 0.13 0.05 0.12 0.07 0.05 0.03 -0.39 -0.08 -0.27 15 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 -0.39 0.08 -0.27 16 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 17 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 18 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.13 0.08 -0.01 19 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.07 -0.12 20 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 -0.40 0.06 -0.22 21 1 0.04 -0.03 0.01 0.12 -0.02 0.07 -0.40 -0.06 -0.22 22 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.13 -0.08 -0.01 23 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.12 22 23 24 A A A Frequencies -- 879.6831 895.8237 973.9987 Red. masses -- 1.5252 1.1396 1.5947 Frc consts -- 0.6954 0.5388 0.8914 IR Inten -- 1.6572 15.7558 0.1889 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 3 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 4 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 5 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 6 1 0.01 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 7 1 -0.02 0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 8 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 11 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 12 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 13 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 14 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 15 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 16 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 17 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 18 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 19 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 20 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.21 0.05 -0.21 21 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 22 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 23 1 0.15 0.02 -0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 25 26 27 A A A Frequencies -- 980.7481 982.9057 995.1532 Red. masses -- 1.3121 1.4265 1.9004 Frc consts -- 0.7436 0.8120 1.1088 IR Inten -- 1.7834 6.1717 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 4 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 5 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 6 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 7 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 8 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 11 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 12 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 13 6 0.05 0.00 0.00 -0.11 -0.02 -0.06 0.04 -0.06 -0.08 14 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 15 1 0.38 -0.05 0.23 0.19 -0.03 0.14 0.26 0.06 0.14 16 6 -0.01 -0.03 0.03 0.02 0.00 0.01 0.00 -0.04 0.08 17 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 18 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 19 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 20 1 -0.19 0.01 -0.15 -0.49 0.03 -0.26 -0.10 -0.08 0.02 21 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 22 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 23 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 28 29 30 A A A Frequencies -- 1058.7073 1060.3807 1071.3643 Red. masses -- 2.1780 1.6517 1.9846 Frc consts -- 1.4383 1.0942 1.3421 IR Inten -- 1.7683 2.3148 7.1447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 2 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 3 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 4 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 5 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 6 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 7 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 8 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 9 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 10 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 11 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 12 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 13 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 14 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 15 1 -0.25 -0.09 0.45 -0.22 0.01 -0.08 0.04 -0.03 0.04 16 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 17 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 18 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 19 1 0.08 -0.17 -0.08 -0.11 0.07 0.20 0.09 0.00 -0.15 20 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 21 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 22 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 23 1 0.08 0.17 -0.08 0.11 0.08 -0.20 -0.09 0.00 0.15 31 32 33 A A A Frequencies -- 1094.0545 1099.5346 1099.6805 Red. masses -- 1.6005 2.3288 1.7804 Frc consts -- 1.1287 1.6588 1.2685 IR Inten -- 5.1853 7.7829 13.9728 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 2 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 0.06 0.00 3 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 4 6 -0.11 0.03 0.06 -0.12 -0.01 0.10 0.04 -0.02 0.01 5 6 -0.11 -0.03 0.06 -0.12 0.01 0.10 -0.04 -0.02 -0.01 6 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 -0.01 0.12 -0.14 7 1 0.27 -0.55 -0.16 -0.43 0.42 0.28 0.02 0.12 0.14 8 8 0.02 -0.05 -0.02 0.04 -0.06 -0.02 0.00 -0.02 0.00 9 8 0.02 0.05 -0.02 0.04 0.06 -0.02 0.00 -0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 11 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 12 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 14 1 0.03 0.03 0.16 -0.03 0.00 0.05 0.05 0.11 0.16 15 1 0.03 -0.03 0.16 -0.03 0.00 0.05 -0.05 0.11 -0.16 16 6 0.03 0.03 -0.02 0.01 0.02 -0.01 0.10 -0.01 -0.02 17 6 0.03 -0.03 -0.02 0.01 -0.02 0.00 -0.10 -0.01 0.02 18 1 0.06 0.05 -0.05 -0.01 -0.03 0.01 -0.08 -0.25 0.10 19 1 -0.05 -0.19 0.01 -0.01 -0.03 0.03 -0.23 -0.18 0.22 20 1 -0.02 0.03 0.01 0.00 0.01 0.00 0.14 -0.34 -0.19 21 1 -0.02 -0.03 0.01 0.00 -0.02 0.01 -0.14 -0.34 0.19 22 1 0.06 -0.05 -0.05 -0.01 0.03 0.00 0.08 -0.25 -0.10 23 1 -0.05 0.19 0.01 -0.01 0.03 0.03 0.23 -0.18 -0.22 34 35 36 A A A Frequencies -- 1165.4487 1170.7345 1181.9965 Red. masses -- 1.2128 1.1503 1.2225 Frc consts -- 0.9706 0.9290 1.0063 IR Inten -- 1.6762 1.5641 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 5 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 6 1 -0.12 -0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 7 1 -0.12 0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 0.04 0.00 0.01 0.00 -0.01 -0.02 0.04 11 6 0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 -0.04 -0.01 12 6 0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 0.04 -0.01 13 6 -0.02 0.03 0.04 0.00 0.01 0.00 -0.01 0.02 0.04 14 1 0.05 0.03 -0.19 -0.09 0.00 0.12 0.28 0.05 -0.34 15 1 0.05 -0.03 -0.19 0.09 0.00 -0.12 0.28 -0.05 -0.34 16 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 -0.02 -0.02 17 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 0.02 -0.02 18 1 0.26 0.35 -0.19 0.05 0.41 -0.09 0.00 -0.11 0.03 19 1 -0.22 -0.36 0.16 -0.16 -0.51 0.07 0.12 0.14 -0.11 20 1 -0.03 -0.01 0.05 -0.01 0.05 0.02 -0.13 0.38 0.25 21 1 -0.03 0.01 0.05 0.01 0.05 -0.02 -0.13 -0.38 0.25 22 1 0.26 -0.35 -0.19 -0.05 0.41 0.09 0.00 0.11 0.03 23 1 -0.22 0.36 0.16 0.16 -0.51 -0.07 0.12 -0.14 -0.11 37 38 39 A A A Frequencies -- 1201.5388 1204.0813 1208.9087 Red. masses -- 1.4134 1.1489 3.0717 Frc consts -- 1.2023 0.9814 2.6449 IR Inten -- 1.1214 32.9499 234.1871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 2 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 3 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 4 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 5 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 6 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 7 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 10 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 11 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 12 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 13 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 14 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 15 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 16 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 17 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 18 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 19 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 20 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 21 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 22 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 23 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 40 41 42 A A A Frequencies -- 1240.4056 1306.5388 1335.6658 Red. masses -- 1.1165 2.8468 1.3215 Frc consts -- 1.0121 2.8632 1.3891 IR Inten -- 2.6945 10.9638 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 0.04 -0.05 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.08 0.04 0.05 -0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 0.01 0.01 -0.01 5 6 -0.02 0.01 0.00 -0.19 0.08 0.16 -0.01 0.01 0.01 6 1 0.03 0.00 0.02 -0.23 -0.56 0.17 -0.03 -0.04 0.01 7 1 0.03 0.00 0.02 0.23 -0.56 -0.17 0.03 -0.04 -0.01 8 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 10 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.06 0.04 11 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 -0.02 0.06 12 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 -0.02 -0.06 13 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 0.06 -0.04 14 1 -0.17 0.01 0.20 0.05 0.01 -0.02 -0.21 -0.02 0.30 15 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 0.21 -0.02 -0.30 16 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 17 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 18 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 0.15 0.22 -0.10 19 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 0.11 0.21 -0.07 20 1 -0.02 0.04 0.03 -0.01 0.08 0.05 0.07 -0.39 -0.22 21 1 -0.02 -0.04 0.04 0.01 0.08 -0.05 -0.07 -0.39 0.22 22 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 -0.15 0.22 0.10 23 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 -0.11 0.21 0.07 43 44 45 A A A Frequencies -- 1391.4370 1391.4725 1403.8278 Red. masses -- 1.1135 8.0278 1.4414 Frc consts -- 1.2702 9.1579 1.6736 IR Inten -- 2.7230 207.5542 10.5007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 2 8 0.00 0.00 0.00 -0.28 0.00 0.19 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 4 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 6 1 -0.03 -0.01 0.00 -0.23 -0.24 0.18 0.04 0.02 0.00 7 1 0.03 -0.02 0.00 -0.23 0.24 0.18 0.04 -0.02 0.00 8 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 10 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 11 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 12 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 13 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 14 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 -0.10 0.04 0.10 15 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 -0.10 -0.04 0.10 16 6 0.03 0.05 -0.02 0.02 0.00 -0.01 0.08 -0.08 -0.06 17 6 -0.03 0.05 0.02 0.02 0.01 -0.01 0.08 0.08 -0.06 18 1 0.44 -0.24 0.08 -0.13 0.04 -0.01 -0.48 0.11 -0.03 19 1 0.07 -0.25 -0.41 -0.02 0.07 0.12 -0.11 0.17 0.42 20 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 21 1 -0.01 -0.04 0.03 0.00 0.01 0.01 -0.01 0.04 0.00 22 1 -0.43 -0.24 -0.08 -0.18 -0.07 -0.02 -0.48 -0.11 -0.03 23 1 -0.07 -0.25 0.41 -0.03 -0.10 0.16 -0.11 -0.17 0.42 46 47 48 A A A Frequencies -- 1408.2041 1441.3448 1479.9797 Red. masses -- 2.0848 2.3162 5.6569 Frc consts -- 2.4358 2.8350 7.3002 IR Inten -- 1.5706 3.1175 98.1972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 6 1 0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 7 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 6 0.00 0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 11 6 0.02 0.05 -0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 12 6 0.02 -0.05 -0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 13 6 0.00 -0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 14 1 0.18 -0.04 -0.15 -0.01 -0.07 0.06 0.12 -0.01 0.11 15 1 0.18 0.04 -0.15 0.01 -0.07 -0.06 0.12 0.01 0.11 16 6 -0.03 0.21 0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 17 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 18 1 -0.21 0.37 -0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 19 1 0.05 0.34 0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 20 1 0.00 0.07 0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 21 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 22 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 23 1 0.05 -0.34 0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 49 50 51 A A A Frequencies -- 1544.9245 1672.4788 1695.2967 Red. masses -- 4.5385 9.5408 8.4330 Frc consts -- 6.3823 15.7238 14.2799 IR Inten -- 2.7912 13.5506 18.2387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 5 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 6 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 7 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 8 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 11 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 12 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.14 0.34 13 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 14 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 15 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 16 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 17 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 18 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 19 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 20 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 21 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 22 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 23 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3502 2175.7766 2985.5581 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9181 5.7043 IR Inten -- 616.7724 199.8113 0.5081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 2 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 4 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 5 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 7 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 8 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 9 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 0.20 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 -0.20 55 56 57 A A A Frequencies -- 3008.0748 3078.3865 3079.2762 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2901 6.3384 2.0291 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.04 0.00 0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 17 6 0.04 0.00 0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 18 1 0.00 -0.14 -0.36 0.04 0.19 0.55 0.04 0.18 0.54 19 1 -0.51 0.20 -0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.14 -0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 23 1 -0.51 -0.20 -0.21 -0.34 -0.12 -0.17 0.36 0.13 0.17 58 59 60 A A A Frequencies -- 3164.4767 3165.4440 3179.5129 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4201 IR Inten -- 49.6606 10.5064 46.0511 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 11 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 12 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 13 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 14 1 -0.09 0.67 -0.07 -0.10 0.68 -0.07 -0.02 0.16 -0.02 15 1 0.10 0.68 0.07 -0.09 -0.66 -0.07 0.02 0.16 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 0.31 0.35 -0.51 21 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 -0.31 0.35 0.51 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8845 3220.1791 3226.9883 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8612 52.8060 86.2503 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 5 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 6 1 0.01 -0.02 -0.02 -0.27 0.41 0.50 -0.27 0.42 0.50 7 1 0.01 0.02 -0.02 0.28 0.42 -0.50 -0.27 -0.41 0.50 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.18 0.02 0.00 0.02 0.00 0.00 -0.02 0.00 15 1 0.03 0.18 0.02 0.00 0.02 0.00 0.00 0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.30 0.34 -0.50 0.00 0.00 0.00 0.01 0.01 -0.02 21 1 0.30 -0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.867342103.240112772.48922 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25778 0.85808 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485712.3 (Joules/Mol) 116.08804 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.92 160.79 163.49 239.39 270.58 (Kelvin) 319.09 347.39 489.68 564.42 643.88 708.43 790.83 839.08 864.11 975.29 1004.75 1053.61 1112.68 1151.49 1153.67 1265.67 1288.89 1401.37 1411.08 1414.18 1431.80 1523.24 1525.65 1541.45 1574.10 1581.98 1582.19 1676.82 1684.42 1700.63 1728.74 1732.40 1739.35 1784.66 1879.82 1921.72 2001.97 2002.02 2019.79 2026.09 2073.77 2129.36 2222.80 2406.32 2439.15 3020.49 3130.45 4295.55 4327.94 4429.11 4430.39 4552.97 4554.36 4574.60 4589.53 4633.11 4642.91 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144626 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.558 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339973D-68 -68.468555 -157.654674 Total V=0 0.421177D+17 16.624465 38.279244 Vib (Bot) 0.351558D-82 -82.454002 -189.857357 Vib (Bot) 1 0.330323D+01 0.518939 1.194900 Vib (Bot) 2 0.183204D+01 0.262935 0.605430 Vib (Bot) 3 0.180106D+01 0.255527 0.588373 Vib (Bot) 4 0.121262D+01 0.083726 0.192787 Vib (Bot) 5 0.106495D+01 0.027330 0.062929 Vib (Bot) 6 0.891216D+00 -0.050017 -0.115168 Vib (Bot) 7 0.811577D+00 -0.090670 -0.208776 Vib (Bot) 8 0.545459D+00 -0.263238 -0.606127 Vib (Bot) 9 0.456895D+00 -0.340183 -0.783301 Vib (Bot) 10 0.383967D+00 -0.415706 -0.957198 Vib (Bot) 11 0.336039D+00 -0.473610 -1.090528 Vib (Bot) 12 0.285605D+00 -0.544233 -1.253144 Vib (Bot) 13 0.260453D+00 -0.584271 -1.345333 Vib (Bot) 14 0.248474D+00 -0.604719 -1.392418 Vib (V=0) 0.435529D+03 2.639017 6.076562 Vib (V=0) 1 0.384086D+01 0.584428 1.345695 Vib (V=0) 2 0.239904D+01 0.380038 0.875070 Vib (V=0) 3 0.236917D+01 0.374596 0.862540 Vib (V=0) 4 0.181166D+01 0.258077 0.594245 Vib (V=0) 5 0.167649D+01 0.224400 0.516701 Vib (V=0) 6 0.152189D+01 0.182384 0.419955 Vib (V=0) 7 0.145323D+01 0.162336 0.373792 Vib (V=0) 8 0.123995D+01 0.093404 0.215071 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113042D+01 0.053240 0.122590 Vib (V=0) 11 0.110243D+01 0.042351 0.097517 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106377D+01 0.026847 0.061818 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103546D+07 6.015132 13.850352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004010 0.000007466 0.000001658 2 8 -0.000003594 0.000000484 -0.000001590 3 6 -0.000002151 -0.000010352 -0.000000727 4 6 -0.000000997 0.000003318 0.000016069 5 6 -0.000022286 0.000000392 0.000016767 6 1 -0.000001010 -0.000002818 -0.000005203 7 1 -0.000000265 0.000001803 0.000002110 8 8 0.000002221 -0.000000066 -0.000004110 9 8 0.000000197 0.000000526 0.000000267 10 6 0.000000143 0.000009387 -0.000012207 11 6 0.000002036 -0.000024839 -0.000006514 12 6 -0.000021613 0.000011666 -0.000025623 13 6 0.000017551 0.000002027 -0.000000661 14 1 -0.000002431 -0.000000865 -0.000005109 15 1 -0.000003814 -0.000001695 -0.000003428 16 6 0.000034314 -0.000007035 0.000011569 17 6 0.000002189 0.000002120 0.000011869 18 1 0.000003281 0.000003289 0.000001699 19 1 0.000001277 -0.000000816 0.000000200 20 1 -0.000004402 0.000002100 0.000000904 21 1 0.000001676 -0.000000784 -0.000000610 22 1 0.000001465 -0.000000575 0.000003430 23 1 0.000000221 0.000005268 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034314 RMS 0.000008896 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032877 RMS 0.000004764 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 --- -0.06637 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05168 Eigenvalues --- 0.05804 0.07198 0.07236 0.07873 0.07963 Eigenvalues --- 0.08725 0.10411 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14511 0.16723 0.17270 0.25171 Eigenvalues --- 0.30783 0.31500 0.31748 0.32142 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37825 0.38936 0.39519 0.40344 Eigenvalues --- 0.40580 0.44239 0.49745 0.53865 0.60797 Eigenvalues --- 0.67284 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R9 R11 R7 D18 D20 1 -0.57045 -0.57044 0.14526 0.13512 -0.13512 R13 R12 R17 D46 D67 1 -0.12683 0.12597 0.12596 0.11271 -0.11270 Angle between quadratic step and forces= 68.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009231 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R2 2.81424 -0.00001 0.00000 0.00000 0.00000 2.81424 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R5 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R6 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R7 2.66169 -0.00001 0.00000 -0.00003 -0.00003 2.66166 R8 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R9 4.08622 -0.00002 0.00000 0.00010 0.00010 4.08632 R10 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R11 4.08636 -0.00003 0.00000 -0.00004 -0.00004 4.08632 R12 2.63254 -0.00001 0.00000 -0.00005 -0.00005 2.63249 R13 2.64037 0.00000 0.00000 0.00004 0.00004 2.64040 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 2.81675 -0.00002 0.00000 -0.00005 -0.00005 2.81670 R17 2.63251 0.00000 0.00000 -0.00002 -0.00002 2.63249 R18 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R19 2.81678 -0.00003 0.00000 -0.00008 -0.00008 2.81670 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 2.87801 -0.00001 0.00000 -0.00002 -0.00002 2.87799 R22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R24 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R25 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 A1 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A2 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A3 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A4 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A5 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A6 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A7 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A8 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A9 2.10324 0.00000 0.00000 0.00005 0.00005 2.10329 A10 1.74570 0.00000 0.00000 0.00001 0.00001 1.74572 A11 2.20173 0.00000 0.00000 -0.00003 -0.00003 2.20170 A12 1.87762 0.00000 0.00000 -0.00004 -0.00004 1.87757 A13 1.54674 0.00000 0.00000 -0.00003 -0.00003 1.54671 A14 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A15 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A16 1.74570 0.00000 0.00000 0.00002 0.00002 1.74572 A17 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A18 1.87753 0.00000 0.00000 0.00004 0.00004 1.87757 A19 1.54675 0.00000 0.00000 -0.00004 -0.00004 1.54671 A20 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A21 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A22 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A23 1.68873 0.00000 0.00000 -0.00012 -0.00012 1.68861 A24 1.71106 0.00000 0.00000 0.00004 0.00004 1.71110 A25 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A26 2.09389 0.00000 0.00000 0.00003 0.00003 2.09392 A27 2.09296 0.00000 0.00000 0.00007 0.00007 2.09302 A28 2.02914 0.00000 0.00000 -0.00007 -0.00007 2.02907 A29 1.68876 0.00000 0.00000 -0.00015 -0.00015 1.68861 A30 1.71107 0.00000 0.00000 0.00003 0.00003 1.71110 A31 1.65526 0.00000 0.00000 -0.00006 -0.00006 1.65520 A32 2.09389 0.00000 0.00000 0.00003 0.00003 2.09392 A33 2.09292 0.00000 0.00000 0.00010 0.00010 2.09302 A34 2.02913 0.00000 0.00000 -0.00006 -0.00006 2.02907 A35 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A36 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A37 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A38 1.98196 0.00000 0.00000 0.00003 0.00003 1.98199 A39 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A40 1.87543 0.00000 0.00000 0.00003 0.00003 1.87546 A41 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A42 1.90384 -0.00001 0.00000 -0.00007 -0.00007 1.90377 A43 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A44 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A45 1.92134 0.00000 0.00000 -0.00004 -0.00004 1.92130 A46 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A47 1.91887 0.00000 0.00000 0.00003 0.00003 1.91890 A48 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A49 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 D1 -0.00912 0.00000 0.00000 -0.00009 -0.00009 -0.00921 D2 3.12452 0.00000 0.00000 -0.00017 -0.00017 3.12435 D3 0.00555 0.00000 0.00000 0.00011 0.00011 0.00566 D4 2.68725 0.00000 0.00000 0.00010 0.00010 2.68735 D5 -1.94927 0.00000 0.00000 0.00006 0.00006 -1.94921 D6 -3.12600 0.00000 0.00000 0.00023 0.00023 -3.12578 D7 -0.44429 0.00000 0.00000 0.00021 0.00021 -0.44409 D8 1.20237 0.00000 0.00000 0.00017 0.00017 1.20254 D9 0.00918 0.00000 0.00000 0.00003 0.00003 0.00921 D10 -3.12438 0.00000 0.00000 0.00003 0.00003 -3.12435 D11 -0.00571 0.00000 0.00000 0.00004 0.00004 -0.00566 D12 -2.68734 0.00000 0.00000 -0.00001 -0.00001 -2.68735 D13 1.94921 0.00000 0.00000 0.00001 0.00001 1.94921 D14 3.12574 0.00000 0.00000 0.00004 0.00004 3.12578 D15 0.44410 0.00000 0.00000 -0.00002 -0.00002 0.44409 D16 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D17 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D18 -2.64818 0.00000 0.00000 -0.00007 -0.00007 -2.64825 D19 1.86271 0.00000 0.00000 -0.00006 -0.00006 1.86265 D20 2.64826 0.00000 0.00000 -0.00001 -0.00001 2.64825 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D22 -1.77231 0.00000 0.00000 0.00003 0.00003 -1.77228 D23 -1.86256 0.00000 0.00000 -0.00009 -0.00009 -1.86265 D24 1.77235 0.00000 0.00000 -0.00007 -0.00007 1.77228 D25 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D26 -0.94309 0.00000 0.00000 0.00011 0.00011 -0.94299 D27 1.18015 0.00000 0.00000 0.00012 0.00012 1.18027 D28 -3.05380 0.00000 0.00000 0.00006 0.00006 -3.05374 D29 1.00391 0.00001 0.00000 0.00011 0.00011 1.00402 D30 3.12716 0.00000 0.00000 0.00012 0.00012 3.12728 D31 -1.10679 0.00000 0.00000 0.00006 0.00006 -1.10674 D32 -3.05070 0.00000 0.00000 0.00006 0.00006 -3.05064 D33 -0.92745 0.00000 0.00000 0.00007 0.00007 -0.92739 D34 1.12178 0.00000 0.00000 0.00001 0.00001 1.12178 D35 0.94298 0.00000 0.00000 0.00000 0.00000 0.94299 D36 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D37 3.05368 0.00000 0.00000 0.00007 0.00007 3.05374 D38 -1.00401 0.00000 0.00000 -0.00001 -0.00001 -1.00402 D39 -3.12726 0.00000 0.00000 -0.00001 -0.00001 -3.12728 D40 1.10669 0.00000 0.00000 0.00005 0.00005 1.10674 D41 3.05066 0.00000 0.00000 -0.00002 -0.00002 3.05064 D42 0.92740 0.00000 0.00000 -0.00002 -0.00002 0.92739 D43 -1.12183 0.00000 0.00000 0.00005 0.00005 -1.12178 D44 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D45 -2.95359 0.00000 0.00000 0.00002 0.00002 -2.95357 D46 0.58783 0.00000 0.00000 -0.00005 -0.00005 0.58778 D47 1.82211 0.00000 0.00000 0.00005 0.00005 1.82216 D48 0.01838 0.00000 0.00000 0.00007 0.00007 0.01845 D49 -2.72338 0.00000 0.00000 0.00000 0.00000 -2.72339 D50 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D51 2.97282 0.00000 0.00000 -0.00009 -0.00009 2.97273 D52 -2.97255 0.00000 0.00000 -0.00019 -0.00019 -2.97273 D53 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D54 1.19451 0.00000 0.00000 -0.00006 -0.00006 1.19446 D55 -0.96542 0.00000 0.00000 -0.00006 -0.00006 -0.96548 D56 -2.98163 0.00000 0.00000 -0.00005 -0.00005 -2.98168 D57 -0.56227 0.00000 0.00000 0.00006 0.00006 -0.56220 D58 -2.72220 0.00000 0.00000 0.00006 0.00006 -2.72214 D59 1.54478 0.00000 0.00000 0.00007 0.00007 1.54484 D60 2.96482 0.00000 0.00000 -0.00002 -0.00002 2.96480 D61 0.80488 0.00000 0.00000 -0.00003 -0.00003 0.80486 D62 -1.21132 0.00000 0.00000 -0.00002 -0.00002 -1.21134 D63 1.14969 0.00000 0.00000 0.00017 0.00017 1.14986 D64 -1.82228 0.00000 0.00000 0.00012 0.00012 -1.82216 D65 2.95346 0.00000 0.00000 0.00012 0.00012 2.95357 D66 -0.01851 0.00000 0.00000 0.00006 0.00006 -0.01845 D67 -0.58809 0.00001 0.00000 0.00031 0.00031 -0.58778 D68 2.72313 0.00000 0.00000 0.00026 0.00026 2.72339 D69 -1.19438 0.00000 0.00000 -0.00007 -0.00007 -1.19446 D70 0.96551 0.00000 0.00000 -0.00003 -0.00003 0.96548 D71 2.98171 0.00000 0.00000 -0.00003 -0.00003 2.98168 D72 0.56247 -0.00001 0.00000 -0.00027 -0.00027 0.56220 D73 2.72237 0.00000 0.00000 -0.00023 -0.00023 2.72214 D74 -1.54462 0.00000 0.00000 -0.00023 -0.00023 -1.54484 D75 -2.96473 0.00000 0.00000 -0.00007 -0.00007 -2.96480 D76 -0.80484 0.00000 0.00000 -0.00002 -0.00002 -0.80486 D77 1.21136 0.00000 0.00000 -0.00002 -0.00002 1.21134 D78 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D79 2.16120 0.00000 0.00000 0.00005 0.00005 2.16125 D80 -2.09111 0.00000 0.00000 0.00008 0.00008 -2.09103 D81 -2.16130 0.00000 0.00000 0.00005 0.00005 -2.16125 D82 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D83 2.03086 0.00000 0.00000 0.00005 0.00005 2.03091 D84 2.09094 0.00000 0.00000 0.00009 0.00009 2.09103 D85 -2.03097 0.00000 0.00000 0.00006 0.00006 -2.03091 D86 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.076324D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4892 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R6 R(3,9) 1.2206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4085 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,11) 2.1623 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R11 R(5,12) 2.1624 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3972 -DE/DX = 0.0 ! ! R14 R(10,20) 1.1006 -DE/DX = 0.0 ! ! R15 R(11,15) 1.1024 -DE/DX = 0.0 ! ! R16 R(11,17) 1.4906 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3931 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1024 -DE/DX = 0.0 ! ! R19 R(12,16) 1.4906 -DE/DX = 0.0 ! ! R20 R(13,21) 1.1006 -DE/DX = 0.0 ! ! R21 R(16,17) 1.523 -DE/DX = 0.0 ! ! R22 R(16,22) 1.1224 -DE/DX = 0.0 ! ! R23 R(16,23) 1.1261 -DE/DX = 0.0 ! ! R24 R(17,18) 1.1224 -DE/DX = 0.0 ! ! R25 R(17,19) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0178 -DE/DX = 0.0 ! ! A2 A(2,1,8) 116.2179 -DE/DX = 0.0 ! ! A3 A(5,1,8) 134.7622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9648 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0179 -DE/DX = 0.0 ! ! A6 A(2,3,9) 116.2185 -DE/DX = 0.0 ! ! A7 A(4,3,9) 134.7614 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.9981 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.5065 -DE/DX = 0.0 ! ! A10 A(3,4,11) 100.0215 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.15 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.5794 -DE/DX = 0.0 ! ! A13 A(6,4,11) 88.6217 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9987 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.5104 -DE/DX = 0.0 ! ! A16 A(1,5,12) 100.0213 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.148 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.5745 -DE/DX = 0.0 ! ! A19 A(7,5,12) 88.6222 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.2168 -DE/DX = 0.0 ! ! A21 A(11,10,20) 120.7313 -DE/DX = 0.0 ! ! A22 A(13,10,20) 120.3277 -DE/DX = 0.0 ! ! A23 A(4,11,10) 96.7569 -DE/DX = 0.0 ! ! A24 A(4,11,15) 98.0363 -DE/DX = 0.0 ! ! A25 A(4,11,17) 94.8358 -DE/DX = 0.0 ! ! A26 A(10,11,15) 119.9712 -DE/DX = 0.0 ! ! A27 A(10,11,17) 119.9176 -DE/DX = 0.0 ! ! A28 A(15,11,17) 116.2609 -DE/DX = 0.0 ! ! A29 A(5,12,13) 96.7589 -DE/DX = 0.0 ! ! A30 A(5,12,14) 98.0369 -DE/DX = 0.0 ! ! A31 A(5,12,16) 94.8396 -DE/DX = 0.0 ! ! A32 A(13,12,14) 119.9711 -DE/DX = 0.0 ! ! A33 A(13,12,16) 119.9157 -DE/DX = 0.0 ! ! A34 A(14,12,16) 116.2604 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.216 -DE/DX = 0.0 ! ! A36 A(10,13,21) 120.3283 -DE/DX = 0.0 ! ! A37 A(12,13,21) 120.7314 -DE/DX = 0.0 ! ! A38 A(12,16,17) 113.5579 -DE/DX = 0.0 ! ! A39 A(12,16,22) 110.0831 -DE/DX = 0.0 ! ! A40 A(12,16,23) 107.4544 -DE/DX = 0.0 ! ! A41 A(17,16,22) 109.9435 -DE/DX = 0.0 ! ! A42 A(17,16,23) 109.0821 -DE/DX = 0.0 ! ! A43 A(22,16,23) 106.4394 -DE/DX = 0.0 ! ! A44 A(11,17,16) 113.5603 -DE/DX = 0.0 ! ! A45 A(11,17,18) 110.0847 -DE/DX = 0.0 ! ! A46 A(11,17,19) 107.4557 -DE/DX = 0.0 ! ! A47 A(16,17,18) 109.943 -DE/DX = 0.0 ! ! A48 A(16,17,19) 109.078 -DE/DX = 0.0 ! ! A49 A(18,17,19) 106.4384 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5226 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 179.0219 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.3179 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 153.9683 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -111.6849 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) -179.1067 -DE/DX = 0.0 ! ! D7 D(8,1,5,7) -25.4562 -DE/DX = 0.0 ! ! D8 D(8,1,5,12) 68.8905 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.526 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.0138 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.3269 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -153.9734 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 111.6812 -DE/DX = 0.0 ! ! D14 D(9,3,4,5) 179.0916 -DE/DX = 0.0 ! ! D15 D(9,3,4,6) 25.4452 -DE/DX = 0.0 ! ! D16 D(9,3,4,11) -68.9002 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0054 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -151.7296 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 106.7255 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 151.734 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) -0.001 -DE/DX = 0.0 ! ! D22 D(6,4,5,12) -101.5458 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) -106.7169 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) 101.5481 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 0.0033 -DE/DX = 0.0 ! ! D26 D(3,4,11,10) -54.0353 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) 67.6179 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -174.9699 -DE/DX = 0.0 ! ! D29 D(5,4,11,10) 57.52 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 179.1732 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -63.4146 -DE/DX = 0.0 ! ! D32 D(6,4,11,10) -174.7924 -DE/DX = 0.0 ! ! D33 D(6,4,11,15) -53.1392 -DE/DX = 0.0 ! ! D34 D(6,4,11,17) 64.273 -DE/DX = 0.0 ! ! D35 D(1,5,12,13) 54.029 -DE/DX = 0.0 ! ! D36 D(1,5,12,14) -67.6247 -DE/DX = 0.0 ! ! D37 D(1,5,12,16) 174.9628 -DE/DX = 0.0 ! ! D38 D(4,5,12,13) -57.5254 -DE/DX = 0.0 ! ! D39 D(4,5,12,14) -179.179 -DE/DX = 0.0 ! ! D40 D(4,5,12,16) 63.4085 -DE/DX = 0.0 ! ! D41 D(7,5,12,13) 174.79 -DE/DX = 0.0 ! ! D42 D(7,5,12,14) 53.1363 -DE/DX = 0.0 ! ! D43 D(7,5,12,16) -64.2762 -DE/DX = 0.0 ! ! D44 D(13,10,11,4) -65.8821 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -169.2283 -DE/DX = 0.0 ! ! D46 D(13,10,11,17) 33.6801 -DE/DX = 0.0 ! ! D47 D(20,10,11,4) 104.3994 -DE/DX = 0.0 ! ! D48 D(20,10,11,15) 1.0532 -DE/DX = 0.0 ! ! D49 D(20,10,11,17) -156.0384 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) 0.0078 -DE/DX = 0.0 ! ! D51 D(11,10,13,21) 170.33 -DE/DX = 0.0 ! ! D52 D(20,10,13,12) -170.3143 -DE/DX = 0.0 ! ! D53 D(20,10,13,21) 0.0078 -DE/DX = 0.0 ! ! D54 D(4,11,17,16) 68.4405 -DE/DX = 0.0 ! ! D55 D(4,11,17,18) -55.3146 -DE/DX = 0.0 ! ! D56 D(4,11,17,19) -170.8348 -DE/DX = 0.0 ! ! D57 D(10,11,17,16) -32.2156 -DE/DX = 0.0 ! ! D58 D(10,11,17,18) -155.9707 -DE/DX = 0.0 ! ! D59 D(10,11,17,19) 88.5091 -DE/DX = 0.0 ! ! D60 D(15,11,17,16) 169.8715 -DE/DX = 0.0 ! ! D61 D(15,11,17,18) 46.1164 -DE/DX = 0.0 ! ! D62 D(15,11,17,19) -69.4038 -DE/DX = 0.0 ! ! D63 D(5,12,13,10) 65.8726 -DE/DX = 0.0 ! ! D64 D(5,12,13,21) -104.4089 -DE/DX = 0.0 ! ! D65 D(14,12,13,10) 169.2208 -DE/DX = 0.0 ! ! D66 D(14,12,13,21) -1.0608 -DE/DX = 0.0 ! ! D67 D(16,12,13,10) -33.6949 -DE/DX = 0.0 ! ! D68 D(16,12,13,21) 156.0236 -DE/DX = 0.0 ! ! D69 D(5,12,16,17) -68.433 -DE/DX = 0.0 ! ! D70 D(5,12,16,22) 55.3197 -DE/DX = 0.0 ! ! D71 D(5,12,16,23) 170.8396 -DE/DX = 0.0 ! ! D72 D(13,12,16,17) 32.2274 -DE/DX = 0.0 ! ! D73 D(13,12,16,22) 155.9801 -DE/DX = 0.0 ! ! D74 D(13,12,16,23) -88.5 -DE/DX = 0.0 ! ! D75 D(14,12,16,17) -169.8665 -DE/DX = 0.0 ! ! D76 D(14,12,16,22) -46.1138 -DE/DX = 0.0 ! ! D77 D(14,12,16,23) 69.4061 -DE/DX = 0.0 ! ! D78 D(12,16,17,11) -0.0048 -DE/DX = 0.0 ! ! D79 D(12,16,17,18) 123.8274 -DE/DX = 0.0 ! ! D80 D(12,16,17,19) -119.8118 -DE/DX = 0.0 ! ! D81 D(22,16,17,11) -123.8335 -DE/DX = 0.0 ! ! D82 D(22,16,17,18) -0.0013 -DE/DX = 0.0 ! ! D83 D(22,16,17,19) 116.3595 -DE/DX = 0.0 ! ! D84 D(23,16,17,11) 119.8019 -DE/DX = 0.0 ! ! D85 D(23,16,17,18) -116.366 -DE/DX = 0.0 ! ! D86 D(23,16,17,19) -0.0051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-100|Freq|RAM1|ZDO|C10H10O3|SDS111|19-Mar-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,1.782398624,-1.0833514576,0.0627122312|O,2.4 145071172,0.0907165728,0.5178936937|C,1.7635262216,1.191774915,-0.0729 30269|C,0.6562199733,0.6949754257,-0.9360005647|C,0.6679397552,-0.7109 888869,-0.8522371615|H,0.3060978358,1.2873528065,-1.7851125494|H,0.328 5223294,-1.4056950903,-1.6246861131|O,2.2433416333,-2.1370677365,0.471 3682842|O,2.2066698575,2.2940526709,0.2070563818|C,-0.6933294649,0.817 68356,1.4068297751|C,-1.0470467931,1.4022962544,0.1928346683|C,-1.0246 327366,-1.3073277363,0.3542416573|C,-0.681876317,-0.5770186339,1.48993 04066|H,-0.8562982914,-2.3964514545,0.3283019457|H,-0.8966570673,2.483 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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 Wed Mar 19 13:00:25 2014.