Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1732. 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 30-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\Real\exo_prod2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- exo_prod -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.36998 -0.961 0.468 C 0.51862 1.75883 0.37768 C 1.71662 1.39775 -0.03799 C 2.15648 -0.00779 0.00846 H 1.70544 -1.98126 0.49541 H 0.21269 2.78789 0.33724 H 2.40481 2.12514 -0.42301 H 3.1434 -0.23537 -0.34532 C -0.0339 -0.70876 0.98258 H -0.72129 -1.32064 0.40671 H -0.09011 -1.0689 2.00518 C -0.50137 0.78337 0.93211 H -0.77379 1.10886 1.93131 H -1.40294 0.85773 0.33193 C -0.49214 -1.44394 -0.33433 C 0.59288 -0.57796 -0.89784 C 0.16962 0.66783 -0.92621 C -1.22612 0.71616 -0.3837 O -1.5541 -0.59295 -0.04915 H 1.5315 -0.97607 -1.20547 H 0.67593 1.54219 -1.26279 O -0.52085 -2.61354 -0.13972 O -1.96376 1.63319 -0.23659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3185 estimate D2E/DX2 ! ! R2 R(1,5) 1.0743 estimate D2E/DX2 ! ! R3 R(1,9) 1.5163 estimate D2E/DX2 ! ! R4 R(1,16) 1.6174 estimate D2E/DX2 ! ! R5 R(2,3) 1.3185 estimate D2E/DX2 ! ! R6 R(2,6) 1.0743 estimate D2E/DX2 ! ! R7 R(2,12) 1.5163 estimate D2E/DX2 ! ! R8 R(2,17) 1.7356 estimate D2E/DX2 ! ! R9 R(3,4) 1.4735 estimate D2E/DX2 ! ! R10 R(3,7) 1.0728 estimate D2E/DX2 ! ! R11 R(4,8) 1.0728 estimate D2E/DX2 ! ! R12 R(9,10) 1.0856 estimate D2E/DX2 ! ! R13 R(9,11) 1.0856 estimate D2E/DX2 ! ! R14 R(9,12) 1.5645 estimate D2E/DX2 ! ! R15 R(12,13) 1.0856 estimate D2E/DX2 ! ! R16 R(12,14) 1.0856 estimate D2E/DX2 ! ! R17 R(15,16) 1.4982 estimate D2E/DX2 ! ! R18 R(15,19) 1.3904 estimate D2E/DX2 ! ! R19 R(15,22) 1.186 estimate D2E/DX2 ! ! R20 R(16,17) 1.316 estimate D2E/DX2 ! ! R21 R(16,20) 1.065 estimate D2E/DX2 ! ! R22 R(17,18) 1.4982 estimate D2E/DX2 ! ! R23 R(17,21) 1.065 estimate D2E/DX2 ! ! R24 R(18,19) 1.3904 estimate D2E/DX2 ! ! R25 R(18,23) 1.186 estimate D2E/DX2 ! ! A1 A(4,1,5) 120.6103 estimate D2E/DX2 ! ! A2 A(4,1,9) 123.3874 estimate D2E/DX2 ! ! A3 A(4,1,16) 79.6922 estimate D2E/DX2 ! ! A4 A(5,1,9) 116.0023 estimate D2E/DX2 ! ! A5 A(5,1,16) 113.357 estimate D2E/DX2 ! ! A6 A(9,1,16) 78.6008 estimate D2E/DX2 ! ! A7 A(3,2,6) 120.6103 estimate D2E/DX2 ! ! A8 A(3,2,12) 123.3874 estimate D2E/DX2 ! ! A9 A(3,2,17) 76.9206 estimate D2E/DX2 ! ! A10 A(6,2,12) 116.0023 estimate D2E/DX2 ! ! A11 A(6,2,17) 121.1029 estimate D2E/DX2 ! ! A12 A(12,2,17) 74.6358 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.5027 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.6857 estimate D2E/DX2 ! ! A15 A(4,3,7) 117.8116 estimate D2E/DX2 ! ! A16 A(1,4,3) 121.5027 estimate D2E/DX2 ! ! A17 A(1,4,8) 120.6857 estimate D2E/DX2 ! ! A18 A(3,4,8) 117.8116 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.2071 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.2049 estimate D2E/DX2 ! ! A21 A(1,9,12) 115.1099 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.2547 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.3449 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.3485 estimate D2E/DX2 ! ! A25 A(2,12,9) 115.1099 estimate D2E/DX2 ! ! A26 A(2,12,13) 108.2069 estimate D2E/DX2 ! ! A27 A(2,12,14) 108.205 estimate D2E/DX2 ! ! A28 A(9,12,13) 109.3448 estimate D2E/DX2 ! ! A29 A(9,12,14) 109.3486 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.2548 estimate D2E/DX2 ! ! A31 A(16,15,19) 106.0516 estimate D2E/DX2 ! ! A32 A(16,15,22) 130.4844 estimate D2E/DX2 ! ! A33 A(19,15,22) 123.464 estimate D2E/DX2 ! ! A34 A(1,16,15) 83.8835 estimate D2E/DX2 ! ! A35 A(1,16,17) 113.3845 estimate D2E/DX2 ! ! A36 A(1,16,20) 74.4515 estimate D2E/DX2 ! ! A37 A(15,16,17) 108.8049 estimate D2E/DX2 ! ! A38 A(15,16,20) 122.0633 estimate D2E/DX2 ! ! A39 A(17,16,20) 129.1318 estimate D2E/DX2 ! ! A40 A(2,17,16) 120.9435 estimate D2E/DX2 ! ! A41 A(2,17,18) 83.9736 estimate D2E/DX2 ! ! A42 A(2,17,21) 68.0212 estimate D2E/DX2 ! ! A43 A(16,17,18) 108.8043 estimate D2E/DX2 ! ! A44 A(16,17,21) 129.1322 estimate D2E/DX2 ! ! A45 A(18,17,21) 122.0635 estimate D2E/DX2 ! ! A46 A(17,18,19) 106.0517 estimate D2E/DX2 ! ! A47 A(17,18,23) 130.4838 estimate D2E/DX2 ! ! A48 A(19,18,23) 123.4646 estimate D2E/DX2 ! ! A49 A(15,19,18) 110.2875 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -179.9958 estimate D2E/DX2 ! ! D2 D(5,1,4,8) 0.0028 estimate D2E/DX2 ! ! D3 D(9,1,4,3) -0.005 estimate D2E/DX2 ! ! D4 D(9,1,4,8) 179.9935 estimate D2E/DX2 ! ! D5 D(16,1,4,3) 68.8669 estimate D2E/DX2 ! ! D6 D(16,1,4,8) -111.1346 estimate D2E/DX2 ! ! D7 D(4,1,9,10) 122.6884 estimate D2E/DX2 ! ! D8 D(4,1,9,11) -122.5804 estimate D2E/DX2 ! ! D9 D(4,1,9,12) 0.0554 estimate D2E/DX2 ! ! D10 D(5,1,9,10) -57.3205 estimate D2E/DX2 ! ! D11 D(5,1,9,11) 57.4107 estimate D2E/DX2 ! ! D12 D(5,1,9,12) -179.9534 estimate D2E/DX2 ! ! D13 D(16,1,9,10) 53.2672 estimate D2E/DX2 ! ! D14 D(16,1,9,11) 167.9984 estimate D2E/DX2 ! ! D15 D(16,1,9,12) -69.3658 estimate D2E/DX2 ! ! D16 D(4,1,16,15) -169.5058 estimate D2E/DX2 ! ! D17 D(4,1,16,17) -61.6354 estimate D2E/DX2 ! ! D18 D(4,1,16,20) 64.7624 estimate D2E/DX2 ! ! D19 D(5,1,16,15) 71.4682 estimate D2E/DX2 ! ! D20 D(5,1,16,17) 179.3387 estimate D2E/DX2 ! ! D21 D(5,1,16,20) -54.2636 estimate D2E/DX2 ! ! D22 D(9,1,16,15) -42.115 estimate D2E/DX2 ! ! D23 D(9,1,16,17) 65.7554 estimate D2E/DX2 ! ! D24 D(9,1,16,20) -167.8468 estimate D2E/DX2 ! ! D25 D(6,2,3,4) -179.9952 estimate D2E/DX2 ! ! D26 D(6,2,3,7) 0.0024 estimate D2E/DX2 ! ! D27 D(12,2,3,4) -0.0045 estimate D2E/DX2 ! ! D28 D(12,2,3,7) 179.9931 estimate D2E/DX2 ! ! D29 D(17,2,3,4) -61.3915 estimate D2E/DX2 ! ! D30 D(17,2,3,7) 118.606 estimate D2E/DX2 ! ! D31 D(3,2,12,9) 0.0549 estimate D2E/DX2 ! ! D32 D(3,2,12,13) 122.6875 estimate D2E/DX2 ! ! D33 D(3,2,12,14) -122.5812 estimate D2E/DX2 ! ! D34 D(6,2,12,9) -179.954 estimate D2E/DX2 ! ! D35 D(6,2,12,13) -57.3214 estimate D2E/DX2 ! ! D36 D(6,2,12,14) 57.4098 estimate D2E/DX2 ! ! D37 D(17,2,12,9) 62.5279 estimate D2E/DX2 ! ! D38 D(17,2,12,13) -174.8395 estimate D2E/DX2 ! ! D39 D(17,2,12,14) -60.1083 estimate D2E/DX2 ! ! D40 D(3,2,17,16) 59.1567 estimate D2E/DX2 ! ! D41 D(3,2,17,18) 167.4947 estimate D2E/DX2 ! ! D42 D(3,2,17,21) -64.3166 estimate D2E/DX2 ! ! D43 D(6,2,17,16) 177.2144 estimate D2E/DX2 ! ! D44 D(6,2,17,18) -74.4475 estimate D2E/DX2 ! ! D45 D(6,2,17,21) 53.7412 estimate D2E/DX2 ! ! D46 D(12,2,17,16) -71.3646 estimate D2E/DX2 ! ! D47 D(12,2,17,18) 36.9735 estimate D2E/DX2 ! ! D48 D(12,2,17,21) 165.1622 estimate D2E/DX2 ! ! D49 D(2,3,4,1) -0.0239 estimate D2E/DX2 ! ! D50 D(2,3,4,8) 179.9775 estimate D2E/DX2 ! ! D51 D(7,3,4,1) 179.9784 estimate D2E/DX2 ! ! D52 D(7,3,4,8) -0.0202 estimate D2E/DX2 ! ! D53 D(1,9,12,2) -0.0757 estimate D2E/DX2 ! ! D54 D(1,9,12,13) -122.097 estimate D2E/DX2 ! ! D55 D(1,9,12,14) 121.9461 estimate D2E/DX2 ! ! D56 D(10,9,12,2) -122.0974 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 115.8813 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -0.0756 estimate D2E/DX2 ! ! D59 D(11,9,12,2) 121.9457 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -0.0755 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -116.0324 estimate D2E/DX2 ! ! D62 D(19,15,16,1) 112.6613 estimate D2E/DX2 ! ! D63 D(19,15,16,17) 0.0058 estimate D2E/DX2 ! ! D64 D(19,15,16,20) -179.9972 estimate D2E/DX2 ! ! D65 D(22,15,16,1) -67.3453 estimate D2E/DX2 ! ! D66 D(22,15,16,17) 179.9992 estimate D2E/DX2 ! ! D67 D(22,15,16,20) -0.0039 estimate D2E/DX2 ! ! D68 D(16,15,19,18) -0.0009 estimate D2E/DX2 ! ! D69 D(22,15,19,18) -179.9949 estimate D2E/DX2 ! ! D70 D(1,16,17,2) 2.873 estimate D2E/DX2 ! ! D71 D(1,16,17,18) -91.4186 estimate D2E/DX2 ! ! D72 D(1,16,17,21) 88.5846 estimate D2E/DX2 ! ! D73 D(15,16,17,2) 94.2836 estimate D2E/DX2 ! ! D74 D(15,16,17,18) -0.008 estimate D2E/DX2 ! ! D75 D(15,16,17,21) 179.9951 estimate D2E/DX2 ! ! D76 D(20,16,17,2) -85.7131 estimate D2E/DX2 ! ! D77 D(20,16,17,18) 179.9953 estimate D2E/DX2 ! ! D78 D(20,16,17,21) -0.0015 estimate D2E/DX2 ! ! D79 D(2,17,18,19) -120.6735 estimate D2E/DX2 ! ! D80 D(2,17,18,23) 59.3158 estimate D2E/DX2 ! ! D81 D(16,17,18,19) 0.0074 estimate D2E/DX2 ! ! D82 D(16,17,18,23) 179.9967 estimate D2E/DX2 ! ! D83 D(21,17,18,19) -179.9954 estimate D2E/DX2 ! ! D84 D(21,17,18,23) -0.0062 estimate D2E/DX2 ! ! D85 D(17,18,19,15) -0.0036 estimate D2E/DX2 ! ! D86 D(23,18,19,15) -179.9938 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369981 -0.961004 0.468001 2 6 0 0.518619 1.758831 0.377684 3 6 0 1.716617 1.397746 -0.037993 4 6 0 2.156480 -0.007795 0.008456 5 1 0 1.705443 -1.981256 0.495409 6 1 0 0.212691 2.787895 0.337240 7 1 0 2.404814 2.125136 -0.423014 8 1 0 3.143398 -0.235373 -0.345315 9 6 0 -0.033898 -0.708762 0.982582 10 1 0 -0.721295 -1.320641 0.406706 11 1 0 -0.090114 -1.068899 2.005179 12 6 0 -0.501371 0.783368 0.932112 13 1 0 -0.773789 1.108860 1.931305 14 1 0 -1.402936 0.857731 0.331934 15 6 0 -0.492136 -1.443942 -0.334333 16 6 0 0.592876 -0.577962 -0.897844 17 6 0 0.169623 0.667832 -0.926212 18 6 0 -1.226117 0.716159 -0.383698 19 8 0 -1.554099 -0.592951 -0.049147 20 1 0 1.531496 -0.976071 -1.205472 21 1 0 0.675933 1.542186 -1.262792 22 8 0 -0.520850 -2.613539 -0.139723 23 8 0 -1.963760 1.633191 -0.236595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851399 0.000000 3 C 2.437188 1.318472 0.000000 4 C 1.318473 2.437188 1.473493 0.000000 5 H 1.074337 3.925641 3.420862 2.082092 0.000000 6 H 3.925641 1.074337 2.082092 3.420862 4.999812 7 H 3.374766 2.081593 1.072825 2.190258 4.265568 8 H 2.081593 3.374766 2.190258 1.072825 2.413015 9 C 1.516343 2.600038 2.922885 2.497606 2.209499 10 H 2.122859 3.319846 3.678423 3.188065 2.516612 11 H 2.122836 3.318939 3.677386 3.187480 2.517106 12 C 2.600037 1.516344 2.497606 2.922885 3.564251 13 H 3.319841 2.122857 3.188058 3.678416 4.213930 14 H 3.318942 2.122839 3.187487 3.677392 4.212907 15 C 2.084334 3.433125 3.611315 3.032358 2.409674 16 C 1.617450 2.663285 2.430136 1.895080 2.268962 17 C 2.457192 1.735575 1.927407 2.297319 3.376006 18 C 3.205931 2.170477 3.040355 3.481359 4.079573 19 O 2.992182 3.163736 3.828914 3.756877 3.584487 20 H 1.681316 3.318432 2.651845 1.673853 1.983343 21 H 3.121427 1.662180 1.613697 2.492094 4.070111 22 O 2.583688 4.523917 4.594237 3.738978 2.399907 23 O 4.282538 2.560338 3.693244 4.441764 5.202221 6 7 8 9 10 6 H 0.000000 7 H 2.413015 0.000000 8 H 4.265568 2.474580 0.000000 9 C 3.564251 3.994246 3.476006 0.000000 10 H 4.213932 4.725925 4.084017 1.085607 0.000000 11 H 4.212905 4.724685 4.083526 1.085616 1.736916 12 C 2.209499 3.476007 3.994246 1.564459 2.179741 13 H 2.516614 4.084012 4.725920 2.179739 2.868733 14 H 2.517104 4.083531 4.724690 2.179795 2.283753 15 C 4.342377 4.597663 3.831171 1.576305 0.785401 16 C 3.605408 3.288666 2.632074 1.986444 1.995111 17 C 2.468366 2.715331 3.161733 2.362187 2.554296 18 C 2.623359 3.894923 4.472086 2.306189 2.242351 19 O 3.834183 4.816718 4.720388 1.840893 1.196202 20 H 4.276288 3.315480 1.971479 2.703608 2.791579 21 H 2.080020 2.008504 3.176455 3.257658 3.596560 22 O 5.471843 5.576272 4.373175 2.263816 1.417867 23 O 2.529737 4.400137 5.439340 3.270398 3.268437 11 12 13 14 15 11 H 0.000000 12 C 2.179793 0.000000 13 H 2.283748 1.085607 0.000000 14 H 2.869695 1.085616 1.736916 0.000000 15 C 2.403246 2.562202 3.424798 2.563428 0.000000 16 C 3.022422 2.529691 3.566122 2.748970 1.498239 17 C 3.417126 1.979129 3.041371 2.022853 2.290816 18 C 3.191185 1.503705 2.391245 0.750624 2.281929 19 O 2.567106 1.991321 2.725295 1.507498 1.390425 20 H 3.598126 3.434740 4.415953 3.786467 2.252304 21 H 4.252555 2.603738 3.534363 2.708011 3.338171 22 O 2.678068 3.562048 4.267245 3.612512 1.186025 23 O 3.979622 2.055883 2.527992 1.113143 3.412327 16 17 18 19 20 16 C 0.000000 17 C 1.316037 0.000000 18 C 2.290815 1.498249 0.000000 19 O 2.308683 2.308687 1.390419 0.000000 20 H 1.064956 2.152928 3.338171 3.317343 0.000000 21 H 2.152932 1.064955 2.252315 3.317347 2.660243 22 O 2.441046 3.444229 3.412303 2.271251 2.833593 23 O 3.444248 2.441068 1.186046 2.271270 4.468085 21 22 23 21 H 0.000000 22 O 4.468067 0.000000 23 O 2.833609 4.486211 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961004 1.369981 0.468001 2 6 0 -1.758831 0.518619 0.377684 3 6 0 -1.397746 1.716617 -0.037993 4 6 0 0.007795 2.156480 0.008456 5 1 0 1.981256 1.705443 0.495409 6 1 0 -2.787895 0.212691 0.337240 7 1 0 -2.125136 2.404814 -0.423014 8 1 0 0.235373 3.143398 -0.345315 9 6 0 0.708762 -0.033898 0.982582 10 1 0 1.320641 -0.721295 0.406706 11 1 0 1.068899 -0.090114 2.005178 12 6 0 -0.783368 -0.501371 0.932112 13 1 0 -1.108860 -0.773789 1.931305 14 1 0 -0.857731 -1.402936 0.331934 15 6 0 1.443942 -0.492136 -0.334333 16 6 0 0.577962 0.592876 -0.897844 17 6 0 -0.667832 0.169623 -0.926212 18 6 0 -0.716159 -1.226117 -0.383698 19 8 0 0.592951 -1.554099 -0.049147 20 1 0 0.976071 1.531496 -1.205472 21 1 0 -1.542186 0.675933 -1.262792 22 8 0 2.613539 -0.520850 -0.139723 23 8 0 -1.633191 -1.963760 -0.236595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4994506 1.3657986 0.8676307 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 943.1932517230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -603.951522616 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.9880 ********************************************************************** 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) (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) (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) (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 -- -20.48569 -20.41163 -20.39269 -11.38738 -11.37036 Alpha occ. eigenvalues -- -11.28625 -11.27970 -11.24515 -11.23635 -11.22463 Alpha occ. eigenvalues -- -11.22277 -11.20325 -11.19851 -1.70813 -1.60521 Alpha occ. eigenvalues -- -1.42245 -1.35578 -1.23775 -1.16582 -1.14595 Alpha occ. eigenvalues -- -1.10083 -0.93655 -0.92145 -0.91917 -0.89408 Alpha occ. eigenvalues -- -0.84804 -0.78754 -0.74628 -0.71791 -0.70766 Alpha occ. eigenvalues -- -0.70153 -0.67767 -0.67579 -0.66638 -0.62052 Alpha occ. eigenvalues -- -0.61325 -0.60218 -0.56250 -0.53481 -0.51142 Alpha occ. eigenvalues -- -0.47429 -0.46343 -0.41007 -0.40461 -0.38384 Alpha occ. eigenvalues -- -0.34201 -0.27483 Alpha virt. eigenvalues -- 0.09391 0.14001 0.18109 0.21098 0.21791 Alpha virt. eigenvalues -- 0.23724 0.26548 0.27880 0.28121 0.30599 Alpha virt. eigenvalues -- 0.32139 0.32851 0.34490 0.36467 0.38049 Alpha virt. eigenvalues -- 0.39502 0.40761 0.45087 0.46667 0.50731 Alpha virt. eigenvalues -- 0.53717 0.54223 0.57308 0.61275 0.64208 Alpha virt. eigenvalues -- 0.68694 0.73254 0.76749 0.78915 0.83768 Alpha virt. eigenvalues -- 0.85357 0.88986 0.89957 0.93294 0.94578 Alpha virt. eigenvalues -- 0.97746 0.98205 1.00528 1.01610 1.03260 Alpha virt. eigenvalues -- 1.06082 1.09081 1.09419 1.10505 1.12366 Alpha virt. eigenvalues -- 1.16502 1.17088 1.22324 1.23256 1.24611 Alpha virt. eigenvalues -- 1.25768 1.27504 1.27681 1.31273 1.32261 Alpha virt. eigenvalues -- 1.35602 1.37175 1.38211 1.41545 1.44103 Alpha virt. eigenvalues -- 1.45263 1.57042 1.61971 1.69094 1.73552 Alpha virt. eigenvalues -- 1.75855 1.83784 1.85894 1.91239 1.95198 Alpha virt. eigenvalues -- 1.98031 2.00352 2.02973 2.06272 2.09291 Alpha virt. eigenvalues -- 2.12395 2.16651 2.24560 2.29210 2.40136 Alpha virt. eigenvalues -- 2.42740 2.50255 2.62677 2.64491 3.07230 Alpha virt. eigenvalues -- 3.11204 3.38671 3.85595 3.92744 4.15987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.254520 0.003245 -0.127910 0.144347 0.399266 -0.000628 2 C 0.003245 6.035406 0.168312 -0.142615 -0.000607 0.405592 3 C -0.127910 0.168312 5.910321 0.682998 0.002075 -0.038870 4 C 0.144347 -0.142615 0.682998 5.994460 -0.031037 0.002430 5 H 0.399266 -0.000607 0.002075 -0.031037 0.335872 0.000000 6 H -0.000628 0.405592 -0.038870 0.002430 0.000000 0.343857 7 H 0.001499 -0.048401 0.404162 -0.020610 -0.000007 -0.001567 8 H -0.052192 0.001873 -0.020409 0.405402 -0.001308 -0.000005 9 C -0.080042 -0.027020 0.006156 -0.023147 -0.034325 0.002364 10 H -0.017323 0.003452 0.001793 0.008314 0.001247 -0.000005 11 H -0.028696 0.001305 -0.000240 -0.001217 -0.001349 0.000009 12 C -0.041693 0.006436 -0.030787 0.017722 0.002106 -0.037477 13 H 0.001664 -0.037319 -0.000950 -0.000373 0.000014 -0.000742 14 H 0.001443 -0.033533 0.005917 0.003009 0.000003 0.001965 15 C -0.210252 0.008307 0.007204 0.032811 0.006764 -0.000156 16 C 0.184945 -0.067941 -0.096928 -0.531214 -0.026960 0.000745 17 C -0.130928 0.217862 -0.487324 -0.151251 0.003591 -0.006108 18 C 0.023947 -0.184217 0.034717 0.011226 -0.000384 0.000883 19 O 0.028385 0.015976 -0.000833 -0.001103 0.000449 0.000098 20 H -0.125700 0.004677 -0.004108 -0.092577 -0.003177 0.000012 21 H 0.006575 -0.127625 -0.104215 -0.008607 -0.000004 -0.003105 22 O 0.014806 -0.000107 -0.000001 0.001041 0.011914 0.000000 23 O -0.000317 0.032854 0.000790 0.000024 0.000000 0.005613 7 8 9 10 11 12 1 C 0.001499 -0.052192 -0.080042 -0.017323 -0.028696 -0.041693 2 C -0.048401 0.001873 -0.027020 0.003452 0.001305 0.006436 3 C 0.404162 -0.020409 0.006156 0.001793 -0.000240 -0.030787 4 C -0.020610 0.405402 -0.023147 0.008314 -0.001217 0.017722 5 H -0.000007 -0.001308 -0.034325 0.001247 -0.001349 0.002106 6 H -0.001567 -0.000005 0.002364 -0.000005 0.000009 -0.037477 7 H 0.389662 -0.000639 -0.000067 -0.000004 0.000005 0.001741 8 H -0.000639 0.392429 0.001940 -0.000075 0.000039 -0.000252 9 C -0.000067 0.001940 7.790966 -0.073153 0.383127 -0.296474 10 H -0.000004 -0.000075 -0.073153 0.630267 -0.028197 -0.020913 11 H 0.000005 0.000039 0.383127 -0.028197 0.358894 -0.028680 12 C 0.001741 -0.000252 -0.296474 -0.020913 -0.028680 7.693909 13 H 0.000027 0.000005 -0.031314 0.000243 -0.000188 0.395501 14 H -0.000088 -0.000011 0.039752 0.016811 -0.000591 -0.378577 15 C -0.000046 -0.000332 -0.212863 -0.098036 -0.011881 0.098173 16 C 0.003627 0.001564 -0.536867 -0.025021 0.021226 0.061751 17 C 0.001158 0.004779 0.030046 0.018368 -0.000208 -0.584586 18 C -0.000339 -0.000086 0.012642 -0.026774 0.001655 0.068010 19 O 0.000002 0.000004 -0.353424 0.036287 0.004192 -0.214604 20 H 0.000082 0.002316 0.016418 0.004339 -0.000460 -0.000659 21 H 0.002495 0.000074 -0.001047 -0.000537 0.000012 0.015716 22 O 0.000000 0.000008 -0.201927 0.121170 0.000067 0.005700 23 O 0.000006 0.000000 0.016461 0.000829 0.000026 -0.351417 13 14 15 16 17 18 1 C 0.001664 0.001443 -0.210252 0.184945 -0.130928 0.023947 2 C -0.037319 -0.033533 0.008307 -0.067941 0.217862 -0.184217 3 C -0.000950 0.005917 0.007204 -0.096928 -0.487324 0.034717 4 C -0.000373 0.003009 0.032811 -0.531214 -0.151251 0.011226 5 H 0.000014 0.000003 0.006764 -0.026960 0.003591 -0.000384 6 H -0.000742 0.001965 -0.000156 0.000745 -0.006108 0.000883 7 H 0.000027 -0.000088 -0.000046 0.003627 0.001158 -0.000339 8 H 0.000005 -0.000011 -0.000332 0.001564 0.004779 -0.000086 9 C -0.031314 0.039752 -0.212863 -0.536867 0.030046 0.012642 10 H 0.000243 0.016811 -0.098036 -0.025021 0.018368 -0.026774 11 H -0.000188 -0.000591 -0.011881 0.021226 -0.000208 0.001655 12 C 0.395501 -0.378577 0.098173 0.061751 -0.584586 0.068010 13 H 0.353787 -0.033500 0.001046 -0.000591 0.020815 -0.007023 14 H -0.033500 1.067401 -0.015350 -0.006658 0.040724 -0.451162 15 C 0.001046 -0.015350 5.713884 -0.097382 -0.089903 -0.049314 16 C -0.000591 -0.006658 -0.097382 7.537150 -0.261499 -0.109799 17 C 0.020815 0.040724 -0.089903 -0.261499 7.530320 -0.128500 18 C -0.007023 -0.451162 -0.049314 -0.109799 -0.128500 6.055189 19 O 0.000664 -0.022442 -0.151667 -0.041904 -0.064770 0.057358 20 H 0.000026 -0.000285 -0.006439 0.439515 -0.004996 -0.001098 21 H -0.000588 0.006420 -0.000019 -0.004452 0.423487 -0.000102 22 O 0.000022 0.000194 0.402687 -0.058070 0.003960 -0.002288 23 O -0.002670 0.374902 -0.002600 0.001960 -0.034219 0.019657 19 20 21 22 23 1 C 0.028385 -0.125700 0.006575 0.014806 -0.000317 2 C 0.015976 0.004677 -0.127625 -0.000107 0.032854 3 C -0.000833 -0.004108 -0.104215 -0.000001 0.000790 4 C -0.001103 -0.092577 -0.008607 0.001041 0.000024 5 H 0.000449 -0.003177 -0.000004 0.011914 0.000000 6 H 0.000098 0.000012 -0.003105 0.000000 0.005613 7 H 0.000002 0.000082 0.002495 0.000000 0.000006 8 H 0.000004 0.002316 0.000074 0.000008 0.000000 9 C -0.353424 0.016418 -0.001047 -0.201927 0.016461 10 H 0.036287 0.004339 -0.000537 0.121170 0.000829 11 H 0.004192 -0.000460 0.000012 0.000067 0.000026 12 C -0.214604 -0.000659 0.015716 0.005700 -0.351417 13 H 0.000664 0.000026 -0.000588 0.000022 -0.002670 14 H -0.022442 -0.000285 0.006420 0.000194 0.374902 15 C -0.151667 -0.006439 -0.000019 0.402687 -0.002600 16 C -0.041904 0.439515 -0.004452 -0.058070 0.001960 17 C -0.064770 -0.004996 0.423487 0.003960 -0.034219 18 C 0.057358 -0.001098 -0.000102 -0.002288 0.019657 19 O 9.525969 0.000672 0.000761 -0.025273 -0.020738 20 H 0.000672 0.410639 -0.001904 -0.001953 0.000002 21 H 0.000761 -0.001904 0.396523 0.000003 -0.001614 22 O -0.025273 -0.001953 0.000003 8.427651 0.000000 23 O -0.020738 0.000002 -0.001614 0.000000 8.657022 Mulliken charges: 1 1 C -0.248961 2 C -0.235911 3 C -0.311871 4 C -0.300033 5 H 0.335857 6 H 0.325093 7 H 0.267304 8 H 0.264875 9 C -0.428203 10 H 0.446920 11 H 0.331150 12 C -0.380648 13 H 0.341445 14 H 0.383656 15 C 0.675363 16 C -0.387199 17 C -0.350817 18 C 0.675803 19 O -0.774060 20 H 0.364658 21 H 0.401751 22 O -0.699603 23 O -0.696569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086896 2 C 0.089182 3 C -0.044568 4 C -0.035157 9 C -0.097052 12 C -0.039203 15 C 1.122283 16 C -0.022541 17 C 0.050934 18 C 1.059459 19 O -0.774060 22 O -0.699603 23 O -0.696569 Electronic spatial extent (au): = 1442.3012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8625 Y= 5.6425 Z= 2.3182 Tot= 6.7384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.3249 YY= -85.3539 ZZ= -74.1732 XY= 0.4202 XZ= 1.1930 YZ= -5.8327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3742 YY= -3.4032 ZZ= 7.7774 XY= 0.4202 XZ= 1.1930 YZ= -5.8327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.4596 YYY= 16.7330 ZZZ= 14.7424 XYY= 20.0637 XXY= 26.6695 XXZ= 6.5151 XZZ= 3.5912 YZZ= -12.4730 YYZ= -7.3473 XYZ= 7.0245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -899.3415 YYYY= -799.8950 ZZZZ= -240.5953 XXXY= 6.5732 XXXZ= 11.5133 YYYX= -7.4503 YYYZ= -34.8624 ZZZX= 0.8462 ZZZY= -4.2188 XXYY= -281.6452 XXZZ= -171.0562 YYZZ= -172.7076 XXYZ= -13.8607 YYXZ= 2.2545 ZZXY= 5.1988 N-N= 9.431932517230D+02 E-N=-3.303399610490D+03 KE= 6.112781878356D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044605997 -0.015680910 0.063705025 2 6 -0.049378235 -0.017869996 0.058029978 3 6 0.255722106 -0.092252530 0.102643943 4 6 0.165961655 0.236696730 0.089666256 5 1 -0.005762760 0.002853728 0.000028340 6 1 -0.007315676 -0.006459783 -0.010867793 7 1 0.001214069 -0.001791548 -0.000566526 8 1 0.000502832 0.002550740 0.000497828 9 6 0.192820776 0.066649406 0.244532194 10 1 -0.084699048 0.061033836 0.661861062 11 1 -0.023925937 -0.011182598 -0.007799510 12 6 0.210095471 -0.029151660 0.206029365 13 1 -0.035265211 -0.005912223 -0.011022985 14 1 -0.150342622 0.140284165 0.768096576 15 6 0.169662843 -0.062912161 -0.576790677 16 6 0.015942357 -0.163254751 -0.093116585 17 6 -0.115059513 0.138563752 -0.140790588 18 6 0.236343937 -0.244495632 -0.694970901 19 8 -0.353579055 -0.006733763 -0.234927700 20 1 -0.051206995 -0.019720118 -0.113902495 21 1 -0.055388324 -0.029352010 -0.117044774 22 8 -0.014950645 -0.190081816 -0.060840482 23 8 -0.256786027 0.248219141 -0.132449554 ------------------------------------------------------------------- Cartesian Forces: Max 0.768096576 RMS 0.205428911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.207473013 RMS 0.315048500 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00504 0.00973 0.01008 0.01330 0.01522 Eigenvalues --- 0.01713 0.02117 0.02584 0.02649 0.03061 Eigenvalues --- 0.03086 0.03255 0.03360 0.03497 0.04156 Eigenvalues --- 0.04227 0.04507 0.04935 0.05190 0.06647 Eigenvalues --- 0.07182 0.07599 0.08316 0.08765 0.08765 Eigenvalues --- 0.09383 0.10393 0.11534 0.12667 0.13149 Eigenvalues --- 0.14496 0.15295 0.16000 0.16000 0.17259 Eigenvalues --- 0.19617 0.20360 0.22574 0.24173 0.25000 Eigenvalues --- 0.25000 0.28566 0.29692 0.30130 0.30882 Eigenvalues --- 0.32110 0.35324 0.35324 0.35325 0.35325 Eigenvalues --- 0.36687 0.36687 0.36875 0.36875 0.37875 Eigenvalues --- 0.37875 0.41690 0.45823 0.50429 0.55017 Eigenvalues --- 0.60029 1.12159 1.12171 RFO step: Lambda=-3.91552535D+00 EMin= 5.03872447D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.11957206 RMS(Int)= 0.00369274 Iteration 2 RMS(Cart)= 0.00507902 RMS(Int)= 0.00073459 Iteration 3 RMS(Cart)= 0.00001367 RMS(Int)= 0.00073455 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49155 0.04269 0.00000 0.00386 0.00424 2.49579 R2 2.03020 -0.00451 0.00000 -0.00045 -0.00045 2.02976 R3 2.86547 0.39207 0.00000 0.03880 0.03775 2.90322 R4 3.05654 0.91255 0.00000 0.09398 0.09454 3.15108 R5 2.49155 0.04342 0.00000 0.00392 0.00432 2.49588 R6 2.03020 -0.00370 0.00000 -0.00037 -0.00037 2.02984 R7 2.86547 0.29832 0.00000 0.02937 0.02871 2.89418 R8 3.27976 1.00557 0.00000 0.10491 0.10549 3.38525 R9 2.78450 -0.36531 0.00000 -0.03646 -0.03571 2.74879 R10 2.02734 -0.00023 0.00000 -0.00002 -0.00002 2.02732 R11 2.02734 -0.00024 0.00000 -0.00002 -0.00002 2.02732 R12 2.05150 -0.33186 0.00000 -0.03289 -0.03289 2.01861 R13 2.05152 -0.00240 0.00000 -0.00024 -0.00024 2.05128 R14 2.95640 0.20746 0.00000 0.01979 0.01772 2.97412 R15 2.05150 -0.00307 0.00000 -0.00030 -0.00030 2.05120 R16 2.05152 -0.29018 0.00000 -0.02876 -0.02876 2.02275 R17 2.83126 -0.10026 0.00000 -0.01011 -0.01043 2.82084 R18 2.62752 0.07224 0.00000 0.00731 0.00823 2.63576 R19 2.24126 0.17783 0.00000 0.01494 0.01494 2.25620 R20 2.48695 0.34285 0.00000 0.03288 0.03311 2.52005 R21 2.01248 -0.00486 0.00000 -0.00048 -0.00048 2.01200 R22 2.83128 -0.14721 0.00000 -0.01484 -0.01523 2.81605 R23 2.01247 -0.01344 0.00000 -0.00132 -0.00132 2.01115 R24 2.62751 -0.02509 0.00000 -0.00210 -0.00123 2.62628 R25 2.24130 0.33520 0.00000 0.02816 0.02816 2.26946 A1 2.10505 -0.05461 0.00000 -0.00621 -0.00731 2.09774 A2 2.15352 0.10198 0.00000 0.01073 0.01204 2.16555 A3 1.39089 -0.63162 0.00000 -0.06543 -0.06660 1.32429 A4 2.02462 -0.04741 0.00000 -0.00452 -0.00536 2.01926 A5 1.97845 -0.23776 0.00000 -0.02439 -0.02515 1.95330 A6 1.37184 1.20747 0.00000 0.12586 0.12632 1.49817 A7 2.10505 -0.03953 0.00000 -0.00474 -0.00558 2.09947 A8 2.15352 0.17595 0.00000 0.01825 0.01926 2.17278 A9 1.34252 -0.59260 0.00000 -0.06146 -0.06290 1.27962 A10 2.02462 -0.13638 0.00000 -0.01350 -0.01439 2.01023 A11 2.11364 -0.22136 0.00000 -0.02251 -0.02317 2.09047 A12 1.30264 1.19527 0.00000 0.12442 0.12511 1.42775 A13 2.12062 0.01863 0.00000 0.00145 0.00001 2.12063 A14 2.10636 -0.00709 0.00000 -0.00050 0.00020 2.10656 A15 2.05620 -0.01154 0.00000 -0.00096 -0.00026 2.05594 A16 2.12062 0.00248 0.00000 -0.00020 -0.00165 2.11897 A17 2.10636 0.00123 0.00000 0.00035 0.00107 2.10743 A18 2.05620 -0.00371 0.00000 -0.00016 0.00055 2.05675 A19 1.88857 0.35675 0.00000 0.03746 0.03763 1.92620 A20 1.88853 -0.08501 0.00000 -0.00901 -0.00881 1.87972 A21 2.00905 -0.10312 0.00000 -0.01037 -0.01079 1.99825 A22 1.85449 -0.16305 0.00000 -0.01726 -0.01724 1.83726 A23 1.90843 -0.15403 0.00000 -0.01613 -0.01624 1.89219 A24 1.90849 0.14284 0.00000 0.01468 0.01506 1.92355 A25 2.00905 -0.19590 0.00000 -0.01986 -0.01983 1.98922 A26 1.88857 -0.03747 0.00000 -0.00413 -0.00407 1.88450 A27 1.88853 0.30579 0.00000 0.03202 0.03212 1.92065 A28 1.90843 0.15730 0.00000 0.01619 0.01649 1.92491 A29 1.90849 -0.00404 0.00000 -0.00045 -0.00067 1.90783 A30 1.85450 -0.23280 0.00000 -0.02459 -0.02454 1.82996 A31 1.85095 0.08940 0.00000 0.00870 0.00800 1.85895 A32 2.27738 -0.07070 0.00000 -0.00699 -0.00672 2.27066 A33 2.15485 -0.01872 0.00000 -0.00171 -0.00146 2.15340 A34 1.46404 0.66782 0.00000 0.07005 0.07090 1.53495 A35 1.97893 -0.20090 0.00000 -0.02039 -0.02035 1.95858 A36 1.29942 -0.19860 0.00000 -0.02104 -0.02073 1.27870 A37 1.89900 -0.03005 0.00000 -0.00257 -0.00241 1.89659 A38 2.13041 -0.11209 0.00000 -0.01206 -0.01153 2.11888 A39 2.25377 0.14216 0.00000 0.01464 0.01347 2.26724 A40 2.11086 -0.33300 0.00000 -0.03446 -0.03441 2.07646 A41 1.46562 0.74703 0.00000 0.07829 0.07924 1.54486 A42 1.18719 -0.14770 0.00000 -0.01554 -0.01486 1.17234 A43 1.89899 -0.12392 0.00000 -0.01223 -0.01158 1.88742 A44 2.25378 0.15586 0.00000 0.01611 0.01472 2.26850 A45 2.13041 -0.03195 0.00000 -0.00388 -0.00369 2.12672 A46 1.85095 0.18996 0.00000 0.01884 0.01804 1.86899 A47 2.27737 -0.12202 0.00000 -0.01217 -0.01183 2.26554 A48 2.15486 -0.06791 0.00000 -0.00667 -0.00635 2.14852 A49 1.92488 -0.12538 0.00000 -0.01273 -0.01209 1.91279 D1 -3.14152 0.03925 0.00000 0.00417 0.00392 -3.13760 D2 0.00005 -0.05362 0.00000 -0.00516 -0.00519 -0.00514 D3 -0.00009 -0.33447 0.00000 -0.03571 -0.03584 -0.03593 D4 3.14148 -0.42734 0.00000 -0.04504 -0.04495 3.09653 D5 1.20195 0.67370 0.00000 0.06964 0.06932 1.27127 D6 -1.93966 0.58084 0.00000 0.06031 0.06020 -1.87946 D7 2.14132 0.30050 0.00000 0.03244 0.03190 2.17322 D8 -2.13943 0.24907 0.00000 0.02684 0.02632 -2.11311 D9 0.00097 0.29869 0.00000 0.03188 0.03179 0.03276 D10 -1.00043 -0.05737 0.00000 -0.00576 -0.00624 -1.00667 D11 1.00201 -0.10879 0.00000 -0.01136 -0.01182 0.99019 D12 -3.14078 -0.05918 0.00000 -0.00631 -0.00635 3.13606 D13 0.92969 0.21722 0.00000 0.02329 0.02455 0.95424 D14 2.93213 0.16580 0.00000 0.01769 0.01897 2.95109 D15 -1.21066 0.21541 0.00000 0.02273 0.02444 -1.18622 D16 -2.95843 -0.51092 0.00000 -0.05440 -0.05213 -3.01056 D17 -1.07574 -0.26872 0.00000 -0.02834 -0.02634 -1.10208 D18 1.13032 -0.17434 0.00000 -0.01883 -0.01713 1.11319 D19 1.24736 -0.19568 0.00000 -0.02114 -0.02097 1.22638 D20 3.13005 0.04652 0.00000 0.00491 0.00482 3.13487 D21 -0.94708 0.14089 0.00000 0.01443 0.01403 -0.93305 D22 -0.73505 -0.61419 0.00000 -0.06521 -0.06420 -0.79925 D23 1.14765 -0.37199 0.00000 -0.03915 -0.03841 1.10924 D24 -2.92948 -0.27761 0.00000 -0.02964 -0.02921 -2.95869 D25 -3.14151 -0.07608 0.00000 -0.00801 -0.00784 3.13384 D26 0.00004 0.03170 0.00000 0.00289 0.00292 0.00296 D27 -0.00008 0.32427 0.00000 0.03461 0.03485 0.03477 D28 3.14147 0.43205 0.00000 0.04551 0.04560 -3.09611 D29 -1.07148 -0.66017 0.00000 -0.06810 -0.06774 -1.13923 D30 2.07007 -0.55239 0.00000 -0.05720 -0.05699 2.01308 D31 0.00096 -0.32162 0.00000 -0.03434 -0.03434 -0.03338 D32 2.14130 -0.28078 0.00000 -0.03014 -0.02960 2.11170 D33 -2.13945 -0.41565 0.00000 -0.04461 -0.04409 -2.18354 D34 -3.14079 0.06175 0.00000 0.00648 0.00639 -3.13440 D35 -1.00045 0.10260 0.00000 0.01068 0.01113 -0.98932 D36 1.00199 -0.03227 0.00000 -0.00379 -0.00337 0.99862 D37 1.09132 -0.18555 0.00000 -0.01983 -0.02162 1.06969 D38 -3.05152 -0.14471 0.00000 -0.01562 -0.01689 -3.06841 D39 -1.04909 -0.27957 0.00000 -0.03009 -0.03138 -1.08047 D40 1.03248 0.31994 0.00000 0.03371 0.03212 1.06459 D41 2.92333 0.59159 0.00000 0.06310 0.06073 2.98406 D42 -1.12254 0.17533 0.00000 0.01889 0.01748 -1.10505 D43 3.09298 -0.07094 0.00000 -0.00755 -0.00735 3.08562 D44 -1.29935 0.20071 0.00000 0.02184 0.02126 -1.27810 D45 0.93796 -0.21554 0.00000 -0.02238 -0.02198 0.91598 D46 -1.24555 0.42831 0.00000 0.04520 0.04429 -1.20125 D47 0.64531 0.69996 0.00000 0.07459 0.07290 0.71821 D48 2.88262 0.28370 0.00000 0.03037 0.02966 2.91228 D49 -0.00042 0.01438 0.00000 0.00155 0.00167 0.00126 D50 3.14120 0.10467 0.00000 0.01062 0.01053 -3.13146 D51 3.14122 -0.09042 0.00000 -0.00905 -0.00878 3.13244 D52 -0.00035 -0.00013 0.00000 0.00002 0.00008 -0.00027 D53 -0.00132 0.01904 0.00000 0.00204 0.00201 0.00069 D54 -2.13099 0.08522 0.00000 0.00899 0.00881 -2.12218 D55 2.12836 0.27840 0.00000 0.02965 0.02945 2.15781 D56 -2.13100 -0.25691 0.00000 -0.02728 -0.02709 -2.15809 D57 2.02251 -0.19072 0.00000 -0.02033 -0.02028 2.00223 D58 -0.00132 0.00245 0.00000 0.00032 0.00035 -0.00097 D59 2.12835 -0.05506 0.00000 -0.00577 -0.00565 2.12271 D60 -0.00132 0.01113 0.00000 0.00118 0.00116 -0.00016 D61 -2.02515 0.20430 0.00000 0.02184 0.02179 -2.00336 D62 1.96631 0.06795 0.00000 0.00799 0.00911 1.97542 D63 0.00010 0.06447 0.00000 0.00689 0.00685 0.00695 D64 -3.14154 0.34741 0.00000 0.03717 0.03685 -3.10469 D65 -1.17540 -0.11629 0.00000 -0.01192 -0.01094 -1.18633 D66 3.14158 -0.11976 0.00000 -0.01302 -0.01320 3.12838 D67 -0.00007 0.16318 0.00000 0.01725 0.01681 0.01674 D68 -0.00002 -0.08177 0.00000 -0.00869 -0.00850 -0.00851 D69 -3.14150 0.08621 0.00000 0.00946 0.00986 -3.13164 D70 0.05014 0.00758 0.00000 0.00078 0.00065 0.05079 D71 -1.59556 -0.70365 0.00000 -0.07440 -0.07523 -1.67079 D72 1.54609 -0.37139 0.00000 -0.03880 -0.03932 1.50677 D73 1.64556 0.68823 0.00000 0.07267 0.07331 1.71887 D74 -0.00014 -0.02300 0.00000 -0.00250 -0.00257 -0.00271 D75 3.14151 0.30925 0.00000 0.03309 0.03335 -3.10833 D76 -1.49598 0.37912 0.00000 0.03960 0.03992 -1.45605 D77 3.14151 -0.33211 0.00000 -0.03558 -0.03595 3.10556 D78 -0.00003 0.00015 0.00000 0.00002 -0.00004 -0.00007 D79 -2.10615 0.08724 0.00000 0.00864 0.00767 -2.09848 D80 1.03526 0.25375 0.00000 0.02665 0.02574 1.06099 D81 0.00013 -0.02636 0.00000 -0.00274 -0.00260 -0.00247 D82 3.14153 0.14014 0.00000 0.01527 0.01546 -3.12619 D83 -3.14151 -0.33047 0.00000 -0.03533 -0.03500 3.10667 D84 -0.00011 -0.16397 0.00000 -0.01731 -0.01693 -0.01704 D85 -0.00006 0.06868 0.00000 0.00727 0.00705 0.00698 D86 -3.14148 -0.08312 0.00000 -0.00915 -0.00952 3.13218 Item Value Threshold Converged? Maximum Force 1.207473 0.000450 NO RMS Force 0.315049 0.000300 NO Maximum Displacement 0.544728 0.001800 NO RMS Displacement 0.120462 0.001200 NO Predicted change in Energy=-1.643114D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360945 -0.952414 0.510858 2 6 0 0.518934 1.751075 0.420508 3 6 0 1.692579 1.377898 -0.056676 4 6 0 2.125695 -0.009932 -0.009888 5 1 0 1.701838 -1.970606 0.538641 6 1 0 0.221692 2.782567 0.382331 7 1 0 2.363575 2.097233 -0.484752 8 1 0 3.094394 -0.246135 -0.405812 9 6 0 -0.011861 -0.691915 1.149468 10 1 0 -0.759809 -1.294084 0.681475 11 1 0 0.031437 -1.037633 2.177521 12 6 0 -0.480012 0.809868 1.100094 13 1 0 -0.660349 1.181107 2.104012 14 1 0 -1.430387 0.868479 0.611117 15 6 0 -0.509407 -1.464295 -0.523573 16 6 0 0.621910 -0.582812 -0.937491 17 6 0 0.188904 0.677917 -0.975385 18 6 0 -1.250934 0.685719 -0.591360 19 8 0 -1.612925 -0.631826 -0.337404 20 1 0 1.579202 -0.983626 -1.175260 21 1 0 0.701347 1.568853 -1.251561 22 8 0 -0.548570 -2.648920 -0.380053 23 8 0 -2.020597 1.604221 -0.512339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.833020 0.000000 3 C 2.421246 1.320761 0.000000 4 C 1.320716 2.422410 1.454596 0.000000 5 H 1.074101 3.906933 3.401024 2.079610 0.000000 6 H 3.906981 1.074144 2.080704 3.402516 4.980754 7 H 3.361079 2.083752 1.072812 2.173068 4.246473 8 H 2.084217 3.362238 2.173583 1.072812 2.409357 9 C 1.536320 2.604098 2.940072 2.525540 2.223719 10 H 2.154865 3.313048 3.701157 3.233135 2.556910 11 H 2.133687 3.331913 3.685895 3.197944 2.519247 12 C 2.615714 1.531536 2.526050 2.948532 3.578650 13 H 3.343006 2.133017 3.200558 3.694481 4.238350 14 H 3.334253 2.148293 3.233941 3.715236 4.228060 15 C 2.197791 3.505336 3.625576 3.053327 2.504846 16 C 1.667481 2.702184 2.401365 1.857420 2.295905 17 C 2.498115 1.791397 1.896059 2.270789 3.405278 18 C 3.274183 2.300281 3.070711 3.496236 4.129386 19 O 3.109056 3.285951 3.878680 3.804116 3.680685 20 H 1.700471 3.339047 2.615508 1.613948 1.981571 21 H 3.146106 1.691832 1.564211 2.462333 4.090669 22 O 2.705199 4.597871 4.619804 3.775311 2.523578 23 O 4.360979 2.709426 3.747870 4.477688 5.266922 6 7 8 9 10 6 H 0.000000 7 H 2.410224 0.000000 8 H 4.248131 2.455951 0.000000 9 C 3.565819 4.011573 3.502348 0.000000 10 H 4.203797 4.755696 4.139477 1.068200 0.000000 11 H 4.225261 4.727996 4.084334 1.085490 1.711721 12 C 2.213394 3.500719 4.019860 1.573834 2.163363 13 H 2.511345 4.084740 4.736490 2.199978 2.856585 14 H 2.538787 4.135809 4.769712 2.176434 2.265239 15 C 4.403522 4.576026 3.805938 1.908714 1.242503 16 C 3.637016 3.228159 2.551315 2.183797 2.244127 17 C 2.504799 2.642796 3.101638 2.536089 2.744819 18 C 2.741071 3.881805 4.447994 2.542372 2.404358 19 O 3.942323 4.825145 4.723589 2.185819 1.484759 20 H 4.295711 3.253265 1.852499 2.832126 3.002469 21 H 2.091118 1.905304 3.120280 3.374119 3.750736 22 O 5.538554 5.569337 4.364084 2.541134 1.734083 23 O 2.686409 4.411892 5.440432 3.474027 3.378602 11 12 13 14 15 11 H 0.000000 12 C 2.199020 0.000000 13 H 2.325249 1.085446 0.000000 14 H 2.867720 1.070395 1.708635 0.000000 15 C 2.787555 2.794454 3.731641 2.752737 0.000000 16 C 3.202939 2.702877 3.742505 2.952348 1.492722 17 C 3.592872 2.184599 3.233747 2.274952 2.298009 18 C 3.504443 1.862994 2.803432 1.229453 2.275307 19 O 3.032071 2.329887 3.186635 1.784356 1.394782 20 H 3.693187 3.554464 4.522752 3.959679 2.240095 21 H 4.359032 2.738969 3.642038 2.916228 3.346025 22 O 3.077960 3.762811 4.566419 3.759270 1.193929 23 O 4.292503 2.367348 2.979026 1.466907 3.420470 16 17 18 19 20 16 C 0.000000 17 C 1.333555 0.000000 18 C 2.288345 1.490191 0.000000 19 O 2.314519 2.317118 1.389769 0.000000 20 H 1.064703 2.175685 3.337262 3.318951 0.000000 21 H 2.175917 1.064255 2.242140 3.321826 2.700297 22 O 2.439172 3.459210 3.414350 2.281083 2.816553 23 O 3.456402 2.440153 1.200946 2.279628 4.482741 21 22 23 21 H 0.000000 22 O 4.484577 0.000000 23 O 2.820759 4.502618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784699 1.506211 0.470228 2 6 0 -1.821897 0.401227 0.366934 3 6 0 -1.538230 1.554442 -0.211026 4 6 0 -0.200240 2.122585 -0.157682 5 1 0 1.764470 1.945327 0.500553 6 1 0 -2.818485 0.003071 0.321447 7 1 0 -2.296700 2.108446 -0.729417 8 1 0 -0.037438 3.067259 -0.639358 9 6 0 0.624309 0.182072 1.232599 10 1 0 1.314006 -0.545298 0.863407 11 1 0 0.917556 0.356895 2.263002 12 6 0 -0.823648 -0.432079 1.176071 13 1 0 -1.221623 -0.550644 2.178942 14 1 0 -0.771412 -1.426077 0.782389 15 6 0 1.514632 -0.396067 -0.353677 16 6 0 0.551438 0.599596 -0.909674 17 6 0 -0.660547 0.044738 -0.949609 18 6 0 -0.551825 -1.345670 -0.424620 19 8 0 0.780804 -1.552205 -0.088613 20 1 0 0.871861 1.564070 -1.227022 21 1 0 -1.581838 0.439566 -1.307341 22 8 0 2.690039 -0.306246 -0.164422 23 8 0 -1.397411 -2.189666 -0.302449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3860189 1.2891528 0.8525061 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 912.7773357238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998353 0.026636 0.012695 -0.049199 Ang= 6.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -604.835282326 A.U. after 19 cycles NFock= 19 Conv=0.46D-08 -V/T= 1.9946 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.081693079 -0.025491829 0.057669756 2 6 -0.078349643 -0.027943226 0.053696874 3 6 0.258408608 -0.081561625 0.111566256 4 6 0.172616992 0.232323519 0.101321713 5 1 -0.004198777 0.000841410 -0.001060315 6 1 -0.006973751 -0.003692518 -0.012316067 7 1 0.000769271 -0.001254689 -0.001137962 8 1 0.000642855 0.001951099 0.000879273 9 6 0.070377463 0.043569031 0.165297856 10 1 0.023068828 0.017002478 0.144314539 11 1 -0.005811311 0.004580353 0.004885687 12 6 0.080339573 -0.019259165 0.153824666 13 1 -0.005315994 -0.006571144 0.006718588 14 1 0.019134258 0.013497385 0.137862284 15 6 -0.008312744 -0.038431919 -0.159440890 16 6 -0.015388003 -0.155815627 -0.053224571 17 6 -0.146754825 0.103692175 -0.094728947 18 6 -0.014810992 -0.021738667 -0.171106992 19 8 -0.084559995 0.001391130 -0.102404517 20 1 -0.047574352 -0.023023551 -0.117315246 21 1 -0.053513388 -0.025236663 -0.116221668 22 8 -0.006237592 -0.037406054 -0.032424756 23 8 -0.065863404 0.048578097 -0.076655563 ------------------------------------------------------------------- Cartesian Forces: Max 0.258408608 RMS 0.084996111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.461406868 RMS 0.100407596 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.84D-01 DEPred=-1.64D+00 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 5.0454D-01 1.2468D+00 Trust test= 5.38D-01 RLast= 4.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.00979 0.01010 0.01332 0.01477 Eigenvalues --- 0.01813 0.02116 0.02620 0.02653 0.03163 Eigenvalues --- 0.03221 0.03297 0.03473 0.03511 0.04133 Eigenvalues --- 0.04173 0.04874 0.04931 0.05234 0.06838 Eigenvalues --- 0.07237 0.07605 0.08366 0.08639 0.08703 Eigenvalues --- 0.09917 0.10761 0.11501 0.12508 0.13833 Eigenvalues --- 0.15020 0.15999 0.15999 0.16897 0.17912 Eigenvalues --- 0.20263 0.20977 0.24238 0.24993 0.24995 Eigenvalues --- 0.28526 0.28631 0.30041 0.30863 0.32008 Eigenvalues --- 0.34854 0.35324 0.35325 0.35325 0.36687 Eigenvalues --- 0.36687 0.36875 0.36875 0.37873 0.37875 Eigenvalues --- 0.41626 0.45772 0.50169 0.54802 0.59408 Eigenvalues --- 1.07654 1.12168 6.98322 RFO step: Lambda=-1.14240413D+00 EMin= 5.06487032D-03 Quartic linear search produced a step of 1.50761. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.18605865 RMS(Int)= 0.02054914 Iteration 2 RMS(Cart)= 0.03230808 RMS(Int)= 0.00495427 Iteration 3 RMS(Cart)= 0.00043435 RMS(Int)= 0.00495162 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00495162 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00495162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49579 0.13798 0.00639 0.11466 0.11960 2.61539 R2 2.02976 -0.00216 -0.00067 -0.00094 -0.00161 2.02815 R3 2.90322 0.06361 0.05691 -0.05376 -0.00364 2.89958 R4 3.15108 0.46141 0.14254 0.25252 0.39996 3.55104 R5 2.49588 0.12685 0.00652 0.10389 0.10900 2.60488 R6 2.02984 -0.00118 -0.00055 -0.00012 -0.00067 2.02917 R7 2.89418 0.07100 0.04328 -0.01464 0.02409 2.91827 R8 3.38525 0.44224 0.15904 0.20649 0.37262 3.75787 R9 2.74879 -0.16880 -0.05384 -0.07693 -0.13365 2.61514 R10 2.02732 0.00009 -0.00003 0.00018 0.00014 2.02746 R11 2.02732 -0.00017 -0.00004 -0.00011 -0.00015 2.02717 R12 2.01861 -0.08896 -0.04959 0.00766 -0.04193 1.97668 R13 2.05128 0.00294 -0.00036 0.00403 0.00367 2.05495 R14 2.97412 -0.00906 0.02671 -0.07538 -0.06304 2.91108 R15 2.05120 0.00485 -0.00046 0.00637 0.00591 2.05710 R16 2.02275 -0.07923 -0.04336 0.00510 -0.03826 1.98450 R17 2.82084 0.02761 -0.01572 0.06614 0.04939 2.87023 R18 2.63576 0.03778 0.01241 0.01272 0.03101 2.66677 R19 2.25620 0.03342 0.02252 -0.01821 0.00431 2.26051 R20 2.52005 0.17125 0.04991 0.06938 0.13003 2.65009 R21 2.01200 -0.00791 -0.00072 -0.00709 -0.00781 2.00418 R22 2.81605 0.03049 -0.02296 0.08367 0.05786 2.87391 R23 2.01115 -0.01673 -0.00200 -0.01400 -0.01600 1.99515 R24 2.62628 0.00005 -0.00185 0.00303 0.00602 2.63230 R25 2.26946 0.07432 0.04245 -0.02602 0.01643 2.28589 A1 2.09774 -0.03009 -0.01102 -0.01210 -0.02523 2.07251 A2 2.16555 0.05450 0.01815 0.02668 0.04485 2.21040 A3 1.32429 -0.07509 -0.10040 0.13867 0.02962 1.35391 A4 2.01926 -0.02900 -0.00809 -0.01658 -0.02921 1.99005 A5 1.95330 -0.09770 -0.03792 -0.03561 -0.06868 1.88462 A6 1.49817 0.29392 0.19044 -0.05014 0.13922 1.63739 A7 2.09947 -0.03462 -0.00841 -0.02406 -0.03375 2.06572 A8 2.17278 0.05827 0.02904 0.00548 0.03246 2.20523 A9 1.27962 -0.05544 -0.09483 0.15000 0.04760 1.32722 A10 2.01023 -0.02861 -0.02170 0.01669 -0.00823 2.00200 A11 2.09047 -0.11907 -0.03493 -0.06891 -0.10161 1.98886 A12 1.42775 0.29214 0.18862 -0.05021 0.14119 1.56894 A13 2.12063 -0.02382 0.00002 -0.02572 -0.02937 2.09126 A14 2.10656 0.01360 0.00030 0.01441 0.01651 2.12308 A15 2.05594 0.01007 -0.00039 0.01148 0.01289 2.06884 A16 2.11897 -0.02650 -0.00249 -0.02336 -0.02954 2.08943 A17 2.10743 0.01503 0.00161 0.01321 0.01663 2.12406 A18 2.05675 0.01137 0.00083 0.01028 0.01294 2.06969 A19 1.92620 0.06314 0.05674 -0.04655 0.01112 1.93733 A20 1.87972 -0.00682 -0.01328 0.02194 0.00935 1.88907 A21 1.99825 -0.03135 -0.01627 -0.00448 -0.02312 1.97513 A22 1.83726 -0.03340 -0.02599 0.01438 -0.01183 1.82542 A23 1.89219 -0.02340 -0.02448 0.02480 -0.00226 1.88993 A24 1.92355 0.03227 0.02271 -0.00906 0.01791 1.94146 A25 1.98922 -0.03822 -0.02989 0.01818 -0.01146 1.97776 A26 1.88450 -0.00174 -0.00614 0.01108 0.00493 1.88942 A27 1.92065 0.05908 0.04842 -0.03222 0.01619 1.93685 A28 1.92491 0.02424 0.02486 -0.02388 0.00441 1.92932 A29 1.90783 -0.00735 -0.00100 -0.00917 -0.01346 1.89437 A30 1.82996 -0.03527 -0.03700 0.03762 0.00067 1.83063 A31 1.85895 0.02861 0.01207 0.00746 0.01673 1.87568 A32 2.27066 -0.01989 -0.01014 -0.00117 -0.01060 2.26006 A33 2.15340 -0.00992 -0.00220 -0.00676 -0.00866 2.14474 A34 1.53495 0.25366 0.10689 0.08594 0.19456 1.72951 A35 1.95858 -0.08685 -0.03068 -0.03634 -0.05850 1.90008 A36 1.27870 -0.03647 -0.03125 0.02102 -0.01259 1.26611 A37 1.89659 -0.03489 -0.00363 -0.03173 -0.03633 1.86026 A38 2.11888 -0.00356 -0.01738 0.02874 0.00952 2.12840 A39 2.26724 0.03464 0.02030 0.00100 0.01690 2.28414 A40 2.07646 -0.15049 -0.05187 -0.07638 -0.12244 1.95402 A41 1.54486 0.26214 0.11946 0.06758 0.19296 1.73781 A42 1.17234 -0.00008 -0.02240 0.05094 0.02902 1.20135 A43 1.88742 -0.02501 -0.01745 0.01289 -0.00043 1.88698 A44 2.26850 0.02525 0.02219 -0.01476 0.00356 2.27205 A45 2.12672 -0.00440 -0.00557 -0.00006 -0.01294 2.11378 A46 1.86899 0.03202 0.02720 -0.02389 -0.00215 1.86685 A47 2.26554 -0.02118 -0.01784 0.01525 -0.00058 2.26495 A48 2.14852 -0.01191 -0.00957 0.00810 0.00000 2.14852 A49 1.91279 -0.00099 -0.01823 0.03519 0.02180 1.93459 D1 -3.13760 0.01440 0.00591 0.00584 0.00860 -3.12900 D2 -0.00514 0.00079 -0.00782 0.02286 0.01486 0.00972 D3 -0.03593 -0.13101 -0.05403 -0.05773 -0.11442 -0.15035 D4 3.09653 -0.14463 -0.06777 -0.04071 -0.10816 2.98837 D5 1.27127 0.16513 0.10450 -0.02747 0.07010 1.34137 D6 -1.87946 0.15151 0.09077 -0.01045 0.07636 -1.80310 D7 2.17322 0.11909 0.04810 0.05597 0.10258 2.27580 D8 -2.11311 0.10847 0.03968 0.06099 0.09958 -2.01353 D9 0.03276 0.12380 0.04793 0.06274 0.11387 0.14662 D10 -1.00667 -0.02052 -0.00940 -0.00497 -0.01548 -1.02214 D11 0.99019 -0.03114 -0.01782 0.00006 -0.01848 0.97171 D12 3.13606 -0.01581 -0.00957 0.00180 -0.00419 3.13187 D13 0.95424 0.01110 0.03701 -0.07127 -0.02825 0.92599 D14 2.95109 0.00048 0.02859 -0.06625 -0.03125 2.91984 D15 -1.18622 0.01581 0.03684 -0.06450 -0.01696 -1.20319 D16 -3.01056 -0.10527 -0.07859 0.02754 -0.04562 -3.05618 D17 -1.10208 -0.04567 -0.03970 0.02539 -0.01485 -1.11692 D18 1.11319 -0.01256 -0.02583 0.03498 0.00618 1.11936 D19 1.22638 -0.05591 -0.03162 -0.00687 -0.03273 1.19365 D20 3.13487 0.00369 0.00727 -0.00902 -0.00196 3.13291 D21 -0.93305 0.03680 0.02115 0.00057 0.01906 -0.91399 D22 -0.79925 -0.13434 -0.09679 0.03590 -0.04531 -0.84456 D23 1.10924 -0.07474 -0.05791 0.03376 -0.01454 1.09470 D24 -2.95869 -0.04163 -0.04403 0.04334 0.00649 -2.95220 D25 3.13384 -0.01820 -0.01181 0.00407 -0.00419 3.12965 D26 0.00296 -0.00160 0.00440 -0.01545 -0.01072 -0.00776 D27 0.03477 0.13085 0.05254 0.06019 0.11520 0.14997 D28 -3.09611 0.14745 0.06875 0.04068 0.10867 -2.98744 D29 -1.13923 -0.18227 -0.10213 0.00122 -0.09526 -1.23448 D30 2.01308 -0.16567 -0.08592 -0.01829 -0.10179 1.91129 D31 -0.03338 -0.12114 -0.05176 -0.04879 -0.10360 -0.13697 D32 2.11170 -0.11704 -0.04463 -0.05903 -0.10204 2.00966 D33 -2.18354 -0.12920 -0.06648 -0.02515 -0.08995 -2.27349 D34 -3.13440 0.02134 0.00963 0.00564 0.01264 -3.12176 D35 -0.98932 0.02544 0.01677 -0.00460 0.01420 -0.97513 D36 0.99862 0.01328 -0.00508 0.02928 0.02629 1.02491 D37 1.06969 0.02242 -0.03260 0.10344 0.05859 1.12828 D38 -3.06841 0.02652 -0.02546 0.09320 0.06014 -3.00827 D39 -1.08047 0.01436 -0.04731 0.12708 0.07223 -1.00824 D40 1.06459 0.04947 0.04842 -0.04111 0.01135 1.07595 D41 2.98406 0.14638 0.09155 -0.00030 0.08290 3.06696 D42 -1.10505 0.00061 0.02636 -0.05370 -0.02068 -1.12573 D43 3.08562 -0.01096 -0.01108 0.00860 0.00023 3.08585 D44 -1.27810 0.08595 0.03205 0.04942 0.07178 -1.20632 D45 0.91598 -0.05982 -0.03314 -0.00399 -0.03181 0.88417 D46 -1.20125 0.10834 0.06678 -0.00732 0.04881 -1.15245 D47 0.71821 0.20526 0.10991 0.03349 0.12036 0.83857 D48 2.91228 0.05949 0.04472 -0.01992 0.01678 2.92906 D49 0.00126 0.00006 0.00252 -0.00617 -0.00431 -0.00305 D50 -3.13146 0.01327 0.01587 -0.02274 -0.01040 3.14133 D51 3.13244 -0.01605 -0.01324 0.01282 0.00205 3.13449 D52 -0.00027 -0.00284 0.00012 -0.00375 -0.00404 -0.00431 D53 0.00069 -0.00203 0.00303 -0.01031 -0.00706 -0.00637 D54 -2.12218 0.00912 0.01329 -0.01972 -0.00865 -2.13083 D55 2.15781 0.04223 0.04439 -0.04646 -0.00425 2.15356 D56 -2.15809 -0.04435 -0.04084 0.03450 -0.00376 -2.16186 D57 2.00223 -0.03320 -0.03058 0.02508 -0.00535 1.99687 D58 -0.00097 -0.00009 0.00052 -0.00165 -0.00095 -0.00192 D59 2.12271 -0.00874 -0.00851 0.00834 0.00205 2.12476 D60 -0.00016 0.00242 0.00174 -0.00107 0.00047 0.00031 D61 -2.00336 0.03553 0.03285 -0.02781 0.00487 -1.99849 D62 1.97542 0.01288 0.01373 -0.00810 0.01497 1.99039 D63 0.00695 0.01945 0.01032 0.00351 0.01270 0.01965 D64 -3.10469 0.13942 0.05556 0.06674 0.12150 -2.98320 D65 -1.18633 -0.05499 -0.01649 -0.03505 -0.04349 -1.22982 D66 3.12838 -0.04842 -0.01989 -0.02344 -0.04575 3.08263 D67 0.01674 0.07155 0.02534 0.03978 0.06304 0.07979 D68 -0.00851 -0.02813 -0.01281 -0.00948 -0.01984 -0.02835 D69 -3.13164 0.03423 0.01487 0.01515 0.03393 -3.09771 D70 0.05079 -0.00470 0.00097 -0.00908 -0.00873 0.04206 D71 -1.67079 -0.24574 -0.11342 -0.06740 -0.18420 -1.85498 D72 1.50677 -0.11056 -0.05928 -0.00497 -0.06388 1.44290 D73 1.71887 0.23730 0.11052 0.06146 0.17366 1.89253 D74 -0.00271 -0.00374 -0.00387 0.00314 -0.00180 -0.00451 D75 -3.10833 0.13143 0.05027 0.06557 0.11852 -2.98982 D76 -1.45605 0.10276 0.06019 -0.00834 0.05116 -1.40489 D77 3.10556 -0.13828 -0.05420 -0.06666 -0.12430 2.98126 D78 -0.00007 -0.00311 -0.00006 -0.00423 -0.00398 -0.00405 D79 -2.09848 0.05553 0.01157 0.04594 0.04405 -2.05443 D80 1.06099 0.12373 0.03880 0.08011 0.10700 1.16800 D81 -0.00247 -0.01332 -0.00393 -0.00872 -0.00977 -0.01225 D82 -3.12619 0.05488 0.02331 0.02545 0.05318 -3.07300 D83 3.10667 -0.13448 -0.05277 -0.06544 -0.11668 2.98999 D84 -0.01704 -0.06629 -0.02553 -0.03126 -0.05372 -0.07076 D85 0.00698 0.02597 0.01062 0.01118 0.01841 0.02539 D86 3.13218 -0.03673 -0.01435 -0.02004 -0.03935 3.09283 Item Value Threshold Converged? Maximum Force 0.461407 0.000450 NO RMS Force 0.100408 0.000300 NO Maximum Displacement 0.975510 0.001800 NO RMS Displacement 0.211646 0.001200 NO Predicted change in Energy=-1.300982D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386415 -0.900764 0.630866 2 6 0 0.555691 1.724183 0.522106 3 6 0 1.777689 1.372098 -0.009739 4 6 0 2.196702 0.054195 0.041833 5 1 0 1.731843 -1.916040 0.672815 6 1 0 0.258828 2.755233 0.479314 7 1 0 2.423687 2.097858 -0.464764 8 1 0 3.151040 -0.197771 -0.378294 9 6 0 0.099724 -0.645360 1.426827 10 1 0 -0.679088 -1.254851 1.086072 11 1 0 0.266260 -0.962166 2.453672 12 6 0 -0.370727 0.820190 1.364343 13 1 0 -0.440581 1.241954 2.365455 14 1 0 -1.353235 0.839982 0.994072 15 6 0 -0.662302 -1.522272 -0.837711 16 6 0 0.557145 -0.638524 -1.034868 17 6 0 0.087972 0.681162 -1.105099 18 6 0 -1.425739 0.653188 -0.961036 19 8 0 -1.796606 -0.682803 -0.827241 20 1 0 1.519887 -1.043531 -1.218997 21 1 0 0.595680 1.572146 -1.356235 22 8 0 -0.736323 -2.714812 -0.780367 23 8 0 -2.226357 1.557444 -1.028557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755408 0.000000 3 C 2.393610 1.378442 0.000000 4 C 1.384005 2.390071 1.383872 0.000000 5 H 1.073250 3.828481 3.358547 2.120391 0.000000 6 H 3.828934 1.073790 2.111676 3.352962 4.901837 7 H 3.356795 2.145450 1.072888 2.117717 4.228961 8 H 2.150931 3.352680 2.118116 1.072733 2.464021 9 C 1.534393 2.577044 2.991559 2.608620 2.201585 10 H 2.144504 3.273741 3.759977 3.327793 2.533879 11 H 2.140360 3.321323 3.715050 3.252162 2.495849 12 C 2.566557 1.544285 2.609290 2.987887 3.519370 13 H 3.307258 2.150125 3.252569 3.710155 4.190153 14 H 3.266160 2.156052 3.330686 3.758493 4.149286 15 C 2.596196 3.724524 3.875110 3.381235 2.858089 16 C 1.879129 2.829585 2.565779 2.080214 2.434778 17 C 2.683658 1.988580 2.128932 2.480985 3.550880 18 C 3.585684 2.696814 3.418151 3.806129 4.386425 19 O 3.507878 3.625965 4.203156 4.152705 4.027529 20 H 1.860158 3.409011 2.713675 1.803545 2.094075 21 H 3.269421 1.884908 1.802836 2.611904 4.192297 22 O 3.128637 4.803167 4.859729 4.116558 2.973486 23 O 4.674248 3.189380 4.135787 4.792592 5.534176 6 7 8 9 10 6 H 0.000000 7 H 2.451538 0.000000 8 H 4.221447 2.409654 0.000000 9 C 3.533713 4.062532 3.573420 0.000000 10 H 4.162766 4.824207 4.234581 1.046013 0.000000 11 H 4.209180 4.747158 4.114157 1.087432 1.688098 12 C 2.219011 3.575866 4.059048 1.540475 2.116203 13 H 2.517283 4.116642 4.743491 2.175983 2.815625 14 H 2.555760 4.239763 4.821702 2.122406 2.202559 15 C 4.569474 4.771558 4.062874 2.545151 1.942353 16 C 3.728181 3.361069 2.711760 2.503842 2.531110 17 C 2.615593 2.805819 3.268510 2.858400 3.022873 18 C 3.054664 4.141429 4.691548 3.116915 2.896334 19 O 4.213311 5.066985 4.991594 2.945894 2.288417 20 H 4.348004 3.354706 2.020582 3.029156 3.192724 21 H 2.209617 2.100644 3.258656 3.592873 3.947380 22 O 5.700748 5.766027 4.648522 3.138999 2.370307 23 O 3.143965 4.715169 5.693858 4.036324 3.843787 11 12 13 14 15 11 H 0.000000 12 C 2.183845 0.000000 13 H 2.316366 1.088573 0.000000 14 H 2.828591 1.050150 1.695644 0.000000 15 C 3.465421 3.228186 4.236789 3.068072 0.000000 16 C 3.515575 2.957195 4.011714 3.154700 1.518859 17 C 3.923922 2.515527 3.555081 2.551239 2.342975 18 C 4.139137 2.558970 3.518909 1.965349 2.308825 19 O 3.885594 3.015818 3.966964 2.415085 1.411192 20 H 3.881584 3.704257 4.681364 4.086579 2.266389 21 H 4.587661 2.983441 3.877349 3.139789 3.380356 22 O 3.812604 4.150865 5.063562 4.020669 1.196210 23 O 4.968650 3.116549 3.848096 2.316921 3.459385 16 17 18 19 20 16 C 0.000000 17 C 1.402365 0.000000 18 C 2.367658 1.520808 0.000000 19 O 2.363306 2.342913 1.392953 0.000000 20 H 1.060568 2.244532 3.409122 3.358976 0.000000 21 H 2.234239 1.055788 2.255393 3.329814 2.777546 22 O 2.459432 3.509638 3.442581 2.292478 2.841841 23 O 3.545448 2.475852 1.209639 2.289962 4.564612 21 22 23 21 H 0.000000 22 O 4.525910 0.000000 23 O 2.841035 4.531443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094097 1.485067 0.317743 2 6 0 -1.517613 -1.237132 0.267275 3 6 0 -2.181587 -0.426064 -0.627941 4 6 0 -1.969462 0.941279 -0.606108 5 1 0 -0.950149 2.548564 0.328608 6 1 0 -1.708227 -2.293432 0.236953 7 1 0 -2.869127 -0.826629 -1.347610 8 1 0 -2.496351 1.553746 -1.311819 9 6 0 -0.428977 0.752710 1.490615 10 1 0 0.602051 0.928452 1.506086 11 1 0 -0.795274 1.189867 2.416481 12 6 0 -0.659320 -0.770199 1.463152 13 1 0 -1.144335 -1.099761 2.380289 14 1 0 0.275158 -1.249325 1.464932 15 6 0 1.393510 1.024285 -0.265113 16 6 0 0.071475 0.754980 -0.962703 17 6 0 -0.093366 -0.637496 -0.984287 18 6 0 1.116242 -1.267367 -0.311258 19 8 0 1.958565 -0.225026 0.068654 20 1 0 -0.479870 1.526540 -1.437590 21 1 0 -0.812012 -1.230740 -1.480571 22 8 0 1.955541 2.062956 -0.074839 23 8 0 1.405557 -2.433888 -0.174316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2160550 1.0534224 0.7548023 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 854.0585959670 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.51D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.872938 0.071077 0.074562 -0.476831 Ang= 58.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.408680000 A.U. after 17 cycles NFock= 17 Conv=0.69D-08 -V/T= 2.0005 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 -0.044747549 -0.000600674 -0.006778818 2 6 -0.035379989 -0.033608633 -0.000551326 3 6 0.105966644 -0.027641384 0.082415873 4 6 0.074051432 0.094972171 0.084916135 5 1 -0.000459265 -0.001807577 -0.003240439 6 1 -0.005323748 -0.001012843 -0.007655733 7 1 -0.004976713 0.002218872 -0.002446681 8 1 -0.002070813 -0.004695989 -0.000794009 9 6 0.035453611 0.019186477 0.044923011 10 1 -0.010153834 -0.016415743 0.003716213 11 1 0.000945213 0.006520640 0.001557453 12 6 0.036935969 0.011783722 0.043570446 13 1 0.003604707 -0.002949770 0.001261722 14 1 -0.015238205 0.010467621 0.002888029 15 6 0.007271532 -0.004764785 -0.060029866 16 6 -0.035965993 -0.054890939 0.009445639 17 6 -0.077374350 0.031786459 -0.014559686 18 6 0.006005792 0.018756668 -0.064074187 19 8 0.009439919 -0.004508400 0.017970740 20 1 -0.032587117 -0.015375020 -0.076676495 21 1 -0.029793778 -0.015254823 -0.070579975 22 8 -0.003515976 0.014099225 0.005528329 23 8 0.017912511 -0.026265277 0.009193626 ------------------------------------------------------------------- Cartesian Forces: Max 0.105966644 RMS 0.035665700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133464165 RMS 0.022716908 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.73D-01 DEPred=-1.30D-01 R= 4.41D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-01 DXNew= 8.4853D-01 2.8398D+00 Trust test= 4.41D+00 RLast= 9.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Linear search step of 1.340 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.81727. Iteration 1 RMS(Cart)= 0.25454387 RMS(Int)= 0.06186271 Iteration 2 RMS(Cart)= 0.09099454 RMS(Int)= 0.03310693 Iteration 3 RMS(Cart)= 0.03760435 RMS(Int)= 0.01748889 Iteration 4 RMS(Cart)= 0.00821694 RMS(Int)= 0.01674029 Iteration 5 RMS(Cart)= 0.00010232 RMS(Int)= 0.01674022 Iteration 6 RMS(Cart)= 0.00000169 RMS(Int)= 0.01674022 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.01674022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61539 0.04647 0.21734 0.00000 0.21228 2.82767 R2 2.02815 0.00144 -0.00292 0.00000 -0.00292 2.02523 R3 2.89958 0.00123 -0.00662 0.00000 -0.02204 2.87754 R4 3.55104 0.13346 0.72683 0.00000 0.73254 4.28358 R5 2.60488 0.04179 0.19809 0.00000 0.19318 2.79806 R6 2.02917 0.00080 -0.00122 0.00000 -0.00122 2.02795 R7 2.91827 -0.00783 0.04378 0.00000 0.03471 2.95298 R8 3.75787 0.12528 0.67715 0.00000 0.69147 4.44935 R9 2.61514 -0.04588 -0.24288 0.00000 -0.25408 2.36106 R10 2.02746 -0.00046 0.00026 0.00000 0.00026 2.02772 R11 2.02717 -0.00043 -0.00027 0.00000 -0.00027 2.02690 R12 1.97668 0.01591 -0.07619 0.00000 -0.07619 1.90048 R13 2.05495 -0.00028 0.00667 0.00000 0.00667 2.06162 R14 2.91108 -0.01485 -0.11456 0.00000 -0.14837 2.76271 R15 2.05710 -0.00021 0.01074 0.00000 0.01074 2.06784 R16 1.98450 0.01344 -0.06953 0.00000 -0.06953 1.91497 R17 2.87023 -0.02033 0.08976 0.00000 0.09095 2.96118 R18 2.66677 -0.00658 0.05636 0.00000 0.06594 2.73271 R19 2.26051 -0.01357 0.00783 0.00000 0.00783 2.26834 R20 2.65009 0.02627 0.23630 0.00000 0.27169 2.92178 R21 2.00418 -0.01040 -0.01420 0.00000 -0.01420 1.98998 R22 2.87391 -0.02951 0.10514 0.00000 0.09907 2.97298 R23 1.99515 -0.01041 -0.02908 0.00000 -0.02908 1.96607 R24 2.63230 0.00418 0.01093 0.00000 0.01691 2.64921 R25 2.28589 -0.03200 0.02985 0.00000 0.02985 2.31574 A1 2.07251 -0.00434 -0.04585 0.00000 -0.04818 2.02432 A2 2.21040 0.00101 0.08150 0.00000 0.06603 2.27643 A3 1.35391 0.05124 0.05382 0.00000 0.02052 1.37443 A4 1.99005 -0.00186 -0.05308 0.00000 -0.06145 1.92860 A5 1.88462 -0.01908 -0.12481 0.00000 -0.09680 1.78782 A6 1.63739 -0.00182 0.25301 0.00000 0.23954 1.87693 A7 2.06572 -0.00642 -0.06133 0.00000 -0.06190 2.00382 A8 2.20523 0.00735 0.05898 0.00000 0.03699 2.24222 A9 1.32722 0.05167 0.08650 0.00000 0.05704 1.38426 A10 2.00200 -0.00594 -0.01495 0.00000 -0.01836 1.98364 A11 1.98886 -0.02447 -0.18465 0.00000 -0.16798 1.82089 A12 1.56894 0.00323 0.25658 0.00000 0.25760 1.82655 A13 2.09126 -0.00711 -0.05337 0.00000 -0.05711 2.03416 A14 2.12308 -0.00097 0.03001 0.00000 0.03181 2.15488 A15 2.06884 0.00812 0.02343 0.00000 0.02512 2.09396 A16 2.08943 -0.00575 -0.05367 0.00000 -0.05686 2.03258 A17 2.12406 -0.00176 0.03022 0.00000 0.03191 2.15597 A18 2.06969 0.00755 0.02351 0.00000 0.02479 2.09449 A19 1.93733 0.00170 0.02021 0.00000 0.02322 1.96055 A20 1.88907 0.00071 0.01699 0.00000 0.01890 1.90797 A21 1.97513 -0.00186 -0.04202 0.00000 -0.05055 1.92458 A22 1.82542 -0.00165 -0.02151 0.00000 -0.02270 1.80273 A23 1.88993 0.00025 -0.00411 0.00000 -0.01344 1.87649 A24 1.94146 0.00089 0.03254 0.00000 0.04792 1.98938 A25 1.97776 -0.00326 -0.02082 0.00000 -0.02096 1.95680 A26 1.88942 0.00073 0.00896 0.00000 0.00915 1.89857 A27 1.93685 0.00003 0.02943 0.00000 0.02844 1.96528 A28 1.92932 0.00225 0.00802 0.00000 0.01950 1.94883 A29 1.89437 0.00265 -0.02446 0.00000 -0.03508 1.85928 A30 1.83063 -0.00231 0.00123 0.00000 0.00106 1.83169 A31 1.87568 -0.00429 0.03040 0.00000 0.02921 1.90489 A32 2.26006 0.00843 -0.01926 0.00000 -0.02136 2.23870 A33 2.14474 -0.00376 -0.01574 0.00000 -0.02066 2.12408 A34 1.72951 0.02213 0.35357 0.00000 0.35026 2.07977 A35 1.90008 -0.01851 -0.10632 0.00000 -0.07142 1.82865 A36 1.26611 0.02469 -0.02288 0.00000 -0.03493 1.23118 A37 1.86026 0.00037 -0.06603 0.00000 -0.07237 1.78789 A38 2.12840 -0.00353 0.01731 0.00000 0.00299 2.13139 A39 2.28414 -0.00152 0.03071 0.00000 0.01606 2.30021 A40 1.95402 -0.02448 -0.22250 0.00000 -0.19069 1.76333 A41 1.73781 0.02266 0.35065 0.00000 0.35771 2.09552 A42 1.20135 0.02801 0.05273 0.00000 0.04686 1.24821 A43 1.88698 -0.00100 -0.00079 0.00000 0.00770 1.89468 A44 2.27205 -0.00412 0.00646 0.00000 -0.00251 2.26955 A45 2.11378 0.00090 -0.02351 0.00000 -0.05669 2.05709 A46 1.86685 -0.00246 -0.00390 0.00000 -0.01573 1.85112 A47 2.26495 0.00760 -0.00106 0.00000 0.00216 2.26711 A48 2.14852 -0.00465 0.00000 0.00000 -0.00146 2.14706 A49 1.93459 0.00771 0.03962 0.00000 0.05005 1.98464 D1 -3.12900 -0.00183 0.01562 0.00000 0.00448 -3.12452 D2 0.00972 0.01258 0.02700 0.00000 0.02626 0.03598 D3 -0.15035 -0.04308 -0.20793 0.00000 -0.21679 -0.36713 D4 2.98837 -0.02868 -0.19655 0.00000 -0.19501 2.79336 D5 1.34137 -0.00656 0.12739 0.00000 0.09869 1.44006 D6 -1.80310 0.00784 0.13876 0.00000 0.12047 -1.68263 D7 2.27580 0.04016 0.18642 0.00000 0.18373 2.45952 D8 -2.01353 0.03950 0.18096 0.00000 0.18018 -1.83335 D9 0.14662 0.03990 0.20693 0.00000 0.22019 0.36681 D10 -1.02214 0.00036 -0.02812 0.00000 -0.02789 -1.05003 D11 0.97171 -0.00030 -0.03358 0.00000 -0.03143 0.94028 D12 3.13187 0.00010 -0.00761 0.00000 0.00857 3.14044 D13 0.92599 -0.02244 -0.05134 0.00000 -0.03773 0.88826 D14 2.91984 -0.02310 -0.05679 0.00000 -0.04127 2.87857 D15 -1.20319 -0.02270 -0.03083 0.00000 -0.00127 -1.20446 D16 -3.05618 0.00446 -0.08290 0.00000 -0.07980 -3.13598 D17 -1.11692 0.00872 -0.02698 0.00000 -0.03428 -1.15121 D18 1.11936 0.01417 0.01122 0.00000 -0.00815 1.11122 D19 1.19365 -0.00552 -0.05948 0.00000 -0.04364 1.15001 D20 3.13291 -0.00126 -0.00356 0.00000 0.00187 3.13478 D21 -0.91399 0.00419 0.03464 0.00000 0.02801 -0.88598 D22 -0.84456 0.00176 -0.08233 0.00000 -0.03832 -0.88287 D23 1.09470 0.00601 -0.02642 0.00000 0.00720 1.10190 D24 -2.95220 0.01147 0.01179 0.00000 0.03334 -2.91886 D25 3.12965 0.00141 -0.00762 0.00000 0.00650 3.13614 D26 -0.00776 -0.01067 -0.01949 0.00000 -0.01846 -0.02622 D27 0.14997 0.04144 0.20936 0.00000 0.21578 0.36576 D28 -2.98744 0.02937 0.19749 0.00000 0.19083 -2.79661 D29 -1.23448 -0.00100 -0.17311 0.00000 -0.15037 -1.38486 D30 1.91129 -0.01308 -0.18498 0.00000 -0.17533 1.73596 D31 -0.13697 -0.04059 -0.18826 0.00000 -0.19828 -0.33525 D32 2.00966 -0.03937 -0.18543 0.00000 -0.18093 1.82873 D33 -2.27349 -0.04170 -0.16346 0.00000 -0.15827 -2.43176 D34 -3.12176 -0.00172 0.02297 0.00000 0.01261 -3.10915 D35 -0.97513 -0.00050 0.02580 0.00000 0.02995 -0.94518 D36 1.02491 -0.00284 0.04777 0.00000 0.05261 1.07752 D37 1.12828 0.02547 0.10647 0.00000 0.07019 1.19847 D38 -3.00827 0.02669 0.10930 0.00000 0.08753 -2.92074 D39 -1.00824 0.02436 0.13127 0.00000 0.11019 -0.89805 D40 1.07595 -0.01127 0.02063 0.00000 0.04401 1.11995 D41 3.06696 -0.00962 0.15065 0.00000 0.13300 -3.08322 D42 -1.12573 -0.01734 -0.03758 0.00000 -0.00133 -1.12707 D43 3.08585 0.00264 0.00041 0.00000 0.00828 3.09413 D44 -1.20632 0.00428 0.13044 0.00000 0.09728 -1.10904 D45 0.88417 -0.00344 -0.05780 0.00000 -0.03706 0.84711 D46 -1.15245 -0.00791 0.08870 0.00000 0.05181 -1.10064 D47 0.83857 -0.00627 0.21872 0.00000 0.14081 0.97938 D48 2.92906 -0.01399 0.03049 0.00000 0.00647 2.93553 D49 -0.00305 0.00169 -0.00783 0.00000 -0.01327 -0.01632 D50 3.14133 -0.01225 -0.01890 0.00000 -0.03425 3.10708 D51 3.13449 0.01337 0.00373 0.00000 0.01079 -3.13791 D52 -0.00431 -0.00057 -0.00734 0.00000 -0.01019 -0.01451 D53 -0.00637 0.00054 -0.01283 0.00000 -0.01101 -0.01738 D54 -2.13083 0.00023 -0.01572 0.00000 -0.02221 -2.15304 D55 2.15356 0.00028 -0.00772 0.00000 -0.01377 2.13979 D56 -2.16186 -0.00057 -0.00684 0.00000 0.00170 -2.16015 D57 1.99687 -0.00087 -0.00973 0.00000 -0.00950 1.98737 D58 -0.00192 -0.00082 -0.00172 0.00000 -0.00106 -0.00298 D59 2.12476 0.00079 0.00373 0.00000 0.01137 2.13613 D60 0.00031 0.00048 0.00085 0.00000 0.00016 0.00047 D61 -1.99849 0.00053 0.00885 0.00000 0.00860 -1.98989 D62 1.99039 -0.01824 0.02720 0.00000 0.05596 2.04635 D63 0.01965 -0.00692 0.02308 0.00000 0.02012 0.03977 D64 -2.98320 0.02420 0.22080 0.00000 0.21686 -2.76633 D65 -1.22982 -0.01304 -0.07903 0.00000 -0.05395 -1.28377 D66 3.08263 -0.00172 -0.08314 0.00000 -0.08979 2.99284 D67 0.07979 0.02940 0.11457 0.00000 0.10695 0.18674 D68 -0.02835 0.01055 -0.03605 0.00000 -0.02884 -0.05719 D69 -3.09771 0.00510 0.06166 0.00000 0.07274 -3.02497 D70 0.04206 -0.00231 -0.01587 0.00000 -0.01806 0.02400 D71 -1.85498 -0.01673 -0.33474 0.00000 -0.34013 -2.19511 D72 1.44290 0.01473 -0.11609 0.00000 -0.10911 1.33378 D73 1.89253 0.01537 0.31559 0.00000 0.31392 2.20645 D74 -0.00451 0.00095 -0.00328 0.00000 -0.00815 -0.01266 D75 -2.98982 0.03241 0.21538 0.00000 0.22286 -2.76695 D76 -1.40489 -0.01977 0.09298 0.00000 0.08642 -1.31847 D77 2.98126 -0.03420 -0.22589 0.00000 -0.23565 2.74561 D78 -0.00405 -0.00274 -0.00724 0.00000 -0.00463 -0.00868 D79 -2.05443 0.02267 0.08004 0.00000 0.02305 -2.03138 D80 1.16800 0.01610 0.19445 0.00000 0.14374 1.31174 D81 -0.01225 0.00539 -0.01776 0.00000 -0.00657 -0.01882 D82 -3.07300 -0.00118 0.09665 0.00000 0.11413 -2.95888 D83 2.98999 -0.02319 -0.21203 0.00000 -0.20045 2.78955 D84 -0.07076 -0.02976 -0.09762 0.00000 -0.07976 -0.15052 D85 0.02539 -0.00986 0.03345 0.00000 0.02155 0.04694 D86 3.09283 -0.00314 -0.07151 0.00000 -0.08848 3.00435 Item Value Threshold Converged? Maximum Force 0.133464 0.000450 NO RMS Force 0.022717 0.000300 NO Maximum Displacement 1.786773 0.001800 NO RMS Displacement 0.373412 0.001200 NO Predicted change in Energy=-1.068157D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392464 -0.804185 0.867164 2 6 0 0.588215 1.640925 0.722727 3 6 0 1.883104 1.338700 0.071346 4 6 0 2.273773 0.153309 0.128561 5 1 0 1.742722 -1.815353 0.925537 6 1 0 0.282081 2.667650 0.661404 7 1 0 2.469928 2.072128 -0.447407 8 1 0 3.188681 -0.133715 -0.352071 9 6 0 0.319901 -0.549846 1.917697 10 1 0 -0.478280 -1.150650 1.802116 11 1 0 0.703596 -0.828828 2.900115 12 6 0 -0.153083 0.830996 1.834651 13 1 0 -0.038213 1.355301 2.788224 14 1 0 -1.153621 0.784272 1.680919 15 6 0 -0.900174 -1.616143 -1.399959 16 6 0 0.385881 -0.752746 -1.163203 17 6 0 -0.151949 0.690347 -1.300189 18 6 0 -1.690239 0.622837 -1.622953 19 8 0 -2.012158 -0.739741 -1.694211 20 1 0 1.354919 -1.152880 -1.262108 21 1 0 0.351842 1.574644 -1.516171 22 8 0 -0.982445 -2.806191 -1.533642 23 8 0 -2.459341 1.509907 -1.974076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578030 0.000000 3 C 2.337951 1.480667 0.000000 4 C 1.496341 2.325325 1.249419 0.000000 5 H 1.071704 3.649640 3.270688 2.189250 0.000000 6 H 3.650880 1.073146 2.162765 3.251564 4.722346 7 H 3.340988 2.257431 1.073025 2.012978 4.186444 8 H 2.272105 3.326704 2.012913 1.072589 2.559490 9 C 1.522727 2.509864 3.069075 2.740994 2.147163 10 H 2.119872 3.177323 3.842990 3.474895 2.478522 11 H 2.146633 3.294542 3.753845 3.333401 2.439666 12 C 2.449196 1.562652 2.740998 3.042964 3.379900 13 H 3.225010 2.177216 3.327636 3.723422 4.085876 14 H 3.109332 2.164712 3.481353 3.815096 3.964525 15 C 3.324953 4.162882 4.317693 3.942242 3.525978 16 C 2.266770 3.054068 2.853057 2.460432 2.707949 17 C 3.052255 2.354492 2.538289 2.865984 3.849957 18 C 4.211904 3.424919 4.018941 4.359088 4.921869 19 O 4.261015 4.274471 4.755016 4.742282 4.703100 20 H 2.157961 3.511802 2.874900 2.117636 2.318416 21 H 3.524488 2.252317 2.218253 2.901578 4.403245 22 O 3.925824 5.228290 5.288429 4.703670 3.802086 23 O 5.316396 4.071549 4.803112 5.353859 6.092819 6 7 8 9 10 6 H 0.000000 7 H 2.524042 0.000000 8 H 4.162103 2.321947 0.000000 9 C 3.454269 4.134136 3.681699 0.000000 10 H 4.056943 4.913103 4.372789 1.005693 0.000000 11 H 4.173111 4.768792 4.151571 1.090962 1.644993 12 C 2.222425 3.691664 4.108504 1.461962 2.008415 13 H 2.519565 4.156191 4.742517 2.125005 2.728710 14 H 2.578325 4.395276 4.881735 2.001800 2.052973 15 C 4.898757 5.086087 4.473746 3.692210 3.263122 16 C 3.878024 3.582670 2.982754 3.088279 3.114197 17 C 2.818857 3.083958 3.569008 3.480735 3.622163 18 C 3.645489 4.559532 5.098174 4.236986 4.042919 19 O 4.735268 5.436011 5.405307 4.303538 3.840043 20 H 4.409913 3.508227 2.286821 3.397951 3.570727 21 H 2.437491 2.424054 3.510168 4.038060 4.373484 22 O 6.031599 6.074272 5.092792 4.324227 3.757962 23 O 3.975112 5.190809 6.101848 5.206982 5.026210 11 12 13 14 15 11 H 0.000000 12 C 2.150379 0.000000 13 H 2.309377 1.094255 0.000000 14 H 2.745503 1.013358 1.672225 0.000000 15 C 4.656456 4.124238 5.207047 3.913826 0.000000 16 C 4.076430 3.433053 4.498611 3.580716 1.566986 17 C 4.547791 3.137994 4.143697 3.146296 2.426868 18 C 5.319391 3.789617 4.766988 3.351057 2.384735 19 O 5.337704 4.286751 5.327089 3.801473 1.446089 20 H 4.225320 3.974890 4.963565 4.325129 2.306309 21 H 5.040237 3.469290 4.327595 3.621118 3.429602 22 O 5.139153 5.026168 6.073559 4.822253 1.200356 23 O 6.263512 4.504014 5.344648 3.948472 3.540169 16 17 18 19 20 16 C 0.000000 17 C 1.546138 0.000000 18 C 2.532563 1.573235 0.000000 19 O 2.456162 2.379240 1.401902 0.000000 20 H 1.053054 2.381090 3.543496 3.419738 0.000000 21 H 2.354249 1.040401 2.255533 3.313091 2.917208 22 O 2.495231 3.601388 3.502454 2.314370 2.875837 23 O 3.724567 2.539657 1.225438 2.310673 4.705944 21 22 23 21 H 0.000000 22 O 4.579557 0.000000 23 O 2.848967 4.583001 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695529 1.232750 0.016325 2 6 0 -1.639160 -1.342827 0.113620 3 6 0 -2.038578 -0.745751 -1.181116 4 6 0 -2.057893 0.502209 -1.238283 5 1 0 -1.730334 2.302583 -0.036542 6 1 0 -1.637211 -2.415793 0.133196 7 1 0 -2.285576 -1.326076 -2.049216 8 1 0 -2.308309 0.993189 -2.158433 9 6 0 -1.706896 0.769839 1.466939 10 1 0 -0.920727 1.121316 1.986381 11 1 0 -2.563302 1.210219 1.979612 12 6 0 -1.660880 -0.689898 1.533160 13 1 0 -2.507957 -1.095629 2.094618 14 1 0 -0.844199 -0.927912 2.083864 15 6 0 1.628815 1.230894 -0.047284 16 6 0 0.354253 0.768521 -0.832872 17 6 0 0.466420 -0.772350 -0.772226 18 6 0 1.778663 -1.148443 0.009848 19 8 0 2.389262 0.066806 0.349949 20 1 0 -0.161093 1.409302 -1.490703 21 1 0 0.038228 -1.499032 -1.381339 22 8 0 2.070172 2.341408 0.065918 23 8 0 2.333714 -2.233444 0.137870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1532271 0.6989439 0.5695145 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.9551726705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.33D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987782 0.036497 0.130856 -0.076361 Ang= 17.93 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.440862616 A.U. after 18 cycles NFock= 18 Conv=0.65D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026475720 -0.011753731 -0.051871612 2 6 0.009661007 0.006610372 -0.040685592 3 6 -0.076676558 0.145649551 0.052649430 4 6 0.025101395 -0.156810062 0.078244918 5 1 0.004296688 -0.003746546 -0.007056773 6 1 -0.003776057 0.000827758 -0.002133597 7 1 -0.012615288 0.008761805 -0.000661397 8 1 -0.004059006 -0.015025985 0.001704989 9 6 0.072873673 0.007063779 0.006476889 10 1 -0.045430125 -0.050988539 -0.018263513 11 1 0.007958242 0.006241648 -0.002838529 12 6 0.053636009 0.052531501 0.006612188 13 1 0.005579182 0.002488954 -0.006773862 14 1 -0.057827429 0.013762732 -0.019568757 15 6 0.022948794 0.013541996 -0.024828187 16 6 -0.079677167 0.059384589 0.019816448 17 6 -0.012611117 -0.065335372 0.035322730 18 6 0.022729576 0.013595854 -0.027770156 19 8 0.017258873 -0.006260049 0.023208645 20 1 -0.008942372 -0.005644801 -0.034432658 21 1 0.004360325 0.005288200 -0.027359378 22 8 -0.006806950 0.024629543 0.011919953 23 8 0.035542587 -0.044813200 0.028287821 ------------------------------------------------------------------- Cartesian Forces: Max 0.156810062 RMS 0.040625469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148217309 RMS 0.021945764 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.01036 0.01072 0.01129 0.01392 Eigenvalues --- 0.02003 0.02134 0.02672 0.02810 0.02950 Eigenvalues --- 0.03071 0.03522 0.03643 0.03795 0.04058 Eigenvalues --- 0.04612 0.04930 0.05328 0.06217 0.06822 Eigenvalues --- 0.07008 0.07631 0.07849 0.07995 0.08262 Eigenvalues --- 0.08352 0.08676 0.10886 0.12191 0.12705 Eigenvalues --- 0.15224 0.15411 0.15997 0.16662 0.18677 Eigenvalues --- 0.19956 0.20699 0.23668 0.24387 0.24537 Eigenvalues --- 0.27685 0.28486 0.30784 0.31085 0.34251 Eigenvalues --- 0.35297 0.35324 0.35325 0.36485 0.36687 Eigenvalues --- 0.36702 0.36875 0.36875 0.37103 0.37883 Eigenvalues --- 0.38176 0.43412 0.46013 0.52091 0.53180 Eigenvalues --- 0.75348 1.09197 1.12185 RFO step: Lambda=-1.15680066D-01 EMin= 5.24544460D-03 Quartic linear search produced a step of -0.50470. Iteration 1 RMS(Cart)= 0.23311123 RMS(Int)= 0.01952080 Iteration 2 RMS(Cart)= 0.03329098 RMS(Int)= 0.00464694 Iteration 3 RMS(Cart)= 0.00026953 RMS(Int)= 0.00464278 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00464278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82767 -0.07243 -0.10714 -0.04732 -0.14840 2.67927 R2 2.02523 0.00455 0.00148 0.00654 0.00801 2.03324 R3 2.87754 -0.01202 0.01113 -0.00244 0.00763 2.88517 R4 4.28358 0.00951 -0.36971 0.08528 -0.28746 3.99611 R5 2.79806 -0.06478 -0.09750 -0.04223 -0.13642 2.66163 R6 2.02795 0.00199 0.00061 0.00304 0.00365 2.03160 R7 2.95298 -0.02931 -0.01752 -0.04883 -0.06717 2.88582 R8 4.44935 0.00116 -0.34899 0.10445 -0.24602 4.20333 R9 2.36106 0.14822 0.12823 0.14179 0.27999 2.64105 R10 2.02772 -0.00059 -0.00013 -0.00112 -0.00125 2.02647 R11 2.02690 -0.00021 0.00014 -0.00062 -0.00048 2.02642 R12 1.90048 0.06862 0.03846 0.09974 0.13820 2.03868 R13 2.06162 -0.00135 -0.00337 -0.00289 -0.00626 2.05536 R14 2.76271 0.06946 0.07488 0.09836 0.17081 2.93352 R15 2.06784 -0.00412 -0.00542 -0.00633 -0.01175 2.05609 R16 1.91497 0.05943 0.03509 0.08662 0.12172 2.03668 R17 2.96118 -0.03887 -0.04590 -0.08407 -0.13105 2.83012 R18 2.73271 -0.04224 -0.03328 -0.05269 -0.08365 2.64906 R19 2.26834 -0.02528 -0.00395 -0.01841 -0.02237 2.24598 R20 2.92178 -0.05008 -0.13712 -0.05788 -0.20546 2.71632 R21 1.98998 -0.00285 0.00717 -0.01135 -0.00418 1.98580 R22 2.97298 -0.04972 -0.05000 -0.10545 -0.15606 2.81692 R23 1.96607 0.01229 0.01467 0.00569 0.02036 1.98643 R24 2.64921 -0.02267 -0.00854 -0.01767 -0.02370 2.62551 R25 2.31574 -0.06285 -0.01507 -0.04543 -0.06050 2.25524 A1 2.02432 0.00020 0.02432 -0.00399 0.01989 2.04421 A2 2.27643 -0.01850 -0.03332 -0.06201 -0.08316 2.19327 A3 1.37443 0.03372 -0.01036 0.16340 0.15117 1.52559 A4 1.92860 0.01640 0.03101 0.03070 0.05873 1.98733 A5 1.78782 0.00847 0.04885 -0.01202 0.03474 1.82256 A6 1.87693 -0.03851 -0.12090 -0.06467 -0.17901 1.69792 A7 2.00382 0.00129 0.03124 0.00267 0.03283 2.03665 A8 2.24222 -0.01034 -0.01867 -0.03076 -0.03698 2.20524 A9 1.38426 0.02645 -0.02879 0.14408 0.11088 1.49514 A10 1.98364 0.00794 0.00927 -0.00288 0.00343 1.98707 A11 1.82089 0.01318 0.08478 0.00213 0.08199 1.90287 A12 1.82655 -0.03534 -0.13001 -0.05815 -0.18113 1.64542 A13 2.03416 0.00326 0.02882 0.00272 0.02607 2.06023 A14 2.15488 -0.01638 -0.01605 -0.03654 -0.05039 2.10449 A15 2.09396 0.01286 -0.01268 0.03256 0.02189 2.11585 A16 2.03258 0.00193 0.02870 0.00147 0.02720 2.05978 A17 2.15597 -0.01644 -0.01611 -0.03741 -0.05306 2.10291 A18 2.09449 0.01426 -0.01251 0.03459 0.02251 2.11699 A19 1.96055 -0.01431 -0.01172 -0.01716 -0.02955 1.93100 A20 1.90797 -0.00524 -0.00954 -0.01330 -0.02249 1.88548 A21 1.92458 0.01251 0.02551 0.01901 0.04464 1.96922 A22 1.80273 0.00580 0.01146 0.00504 0.01621 1.81894 A23 1.87649 0.00103 0.00678 0.00617 0.01421 1.89070 A24 1.98938 -0.00098 -0.02419 -0.00138 -0.02642 1.96296 A25 1.95680 0.00438 0.01058 -0.00663 0.00432 1.96112 A26 1.89857 -0.00516 -0.00462 -0.01034 -0.01561 1.88296 A27 1.96528 -0.01269 -0.01435 -0.02493 -0.03891 1.92637 A28 1.94883 0.00613 -0.00984 0.02465 0.01360 1.96243 A29 1.85928 0.00452 0.01771 0.02843 0.04702 1.90630 A30 1.83169 0.00287 -0.00053 -0.01052 -0.01215 1.81954 A31 1.90489 -0.00006 -0.01474 -0.01040 -0.03044 1.87445 A32 2.23870 0.00953 0.01078 0.03168 0.04252 2.28121 A33 2.12408 -0.00802 0.01043 -0.00844 0.00209 2.12616 A34 2.07977 -0.02040 -0.17678 -0.04971 -0.22476 1.85501 A35 1.82865 0.00802 0.03605 0.00058 0.03268 1.86133 A36 1.23118 0.01144 0.01763 0.10384 0.12164 1.35282 A37 1.78789 0.00968 0.03653 0.03037 0.07056 1.85845 A38 2.13139 -0.00983 -0.00151 -0.05201 -0.03948 2.09190 A39 2.30021 -0.00185 -0.00811 -0.00905 -0.02310 2.27710 A40 1.76333 0.02649 0.09624 0.02891 0.11834 1.88167 A41 2.09552 -0.02413 -0.18054 -0.04662 -0.22604 1.86947 A42 1.24821 0.00394 -0.02365 0.08059 0.05820 1.30641 A43 1.89468 -0.00932 -0.00389 -0.02225 -0.02345 1.87124 A44 2.26955 0.00513 0.00126 0.00435 -0.00430 2.26525 A45 2.05709 0.00135 0.02861 -0.00768 0.03824 2.09533 A46 1.85112 0.01263 0.00794 0.02450 0.02721 1.87833 A47 2.26711 -0.00250 -0.00109 0.00773 0.00590 2.27301 A48 2.14706 -0.00844 0.00074 -0.01627 -0.01642 2.13064 A49 1.98464 -0.01235 -0.02526 -0.01754 -0.04329 1.94135 D1 -3.12452 -0.00797 -0.00226 -0.02819 -0.02893 3.12974 D2 0.03598 0.00742 -0.01325 0.05414 0.04090 0.07688 D3 -0.36713 -0.01039 0.10941 -0.14129 -0.02872 -0.39585 D4 2.79336 0.00500 0.09842 -0.05895 0.04111 2.83446 D5 1.44006 -0.03305 -0.04981 -0.09092 -0.14105 1.29901 D6 -1.68263 -0.01766 -0.06080 -0.00858 -0.07122 -1.75385 D7 2.45952 0.01033 -0.09273 0.13226 0.03884 2.49836 D8 -1.83335 0.00611 -0.09094 0.12063 0.02931 -1.80404 D9 0.36681 0.00992 -0.11113 0.12276 0.01023 0.37704 D10 -1.05003 0.00570 0.01407 0.01925 0.03359 -1.01644 D11 0.94028 0.00148 0.01586 0.00761 0.02406 0.96434 D12 3.14044 0.00529 -0.00433 0.00974 0.00498 -3.13777 D13 0.88826 0.00342 0.01904 -0.01380 0.00365 0.89190 D14 2.87857 -0.00079 0.02083 -0.02544 -0.00589 2.87268 D15 -1.20446 0.00302 0.00064 -0.02331 -0.02497 -1.22943 D16 -3.13598 0.00140 0.04028 0.01405 0.06201 -3.07397 D17 -1.15121 0.00856 0.01730 0.02634 0.05501 -1.09620 D18 1.11122 0.00524 0.00411 0.02177 0.04186 1.15307 D19 1.15001 -0.00293 0.02203 -0.00806 0.01084 1.16086 D20 3.13478 0.00424 -0.00095 0.00422 0.00384 3.13863 D21 -0.88598 0.00091 -0.01414 -0.00034 -0.00931 -0.89528 D22 -0.88287 -0.00974 0.01934 -0.01088 0.00163 -0.88124 D23 1.10190 -0.00257 -0.00363 0.00140 -0.00537 1.09653 D24 -2.91886 -0.00589 -0.01683 -0.00317 -0.01852 -2.93738 D25 3.13614 0.00760 -0.00328 0.02283 0.01786 -3.12918 D26 -0.02622 -0.00639 0.00932 -0.04764 -0.03800 -0.06422 D27 0.36576 0.00933 -0.10891 0.12605 0.01772 0.38347 D28 -2.79661 -0.00467 -0.09631 0.05558 -0.03814 -2.83476 D29 -1.38486 0.03354 0.07589 0.08749 0.16047 -1.22438 D30 1.73596 0.01955 0.08849 0.01702 0.10462 1.84058 D31 -0.33525 -0.01035 0.10007 -0.13343 -0.03114 -0.36639 D32 1.82873 -0.00324 0.09132 -0.11390 -0.02210 1.80664 D33 -2.43176 -0.01031 0.07988 -0.14778 -0.06707 -2.49882 D34 -3.10915 -0.00753 -0.00636 -0.03224 -0.03676 3.13727 D35 -0.94518 -0.00042 -0.01512 -0.01272 -0.02771 -0.97289 D36 1.07752 -0.00749 -0.02655 -0.04660 -0.07268 1.00484 D37 1.19847 -0.00616 -0.03542 0.00080 -0.03316 1.16531 D38 -2.92074 0.00095 -0.04418 0.02033 -0.02411 -2.94485 D39 -0.89805 -0.00613 -0.05561 -0.01355 -0.06908 -0.96712 D40 1.11995 -0.00318 -0.02221 -0.02484 -0.06179 1.05816 D41 -3.08322 -0.00784 -0.06713 -0.05644 -0.13298 3.06699 D42 -1.12707 -0.00131 0.00067 -0.02009 -0.04087 -1.16794 D43 3.09413 0.00210 -0.00418 0.00613 0.00201 3.09614 D44 -1.10904 -0.00256 -0.04910 -0.02547 -0.06918 -1.17822 D45 0.84711 0.00397 0.01870 0.01088 0.02293 0.87004 D46 -1.10064 0.00126 -0.02615 -0.02190 -0.04358 -1.14422 D47 0.97938 -0.00339 -0.07107 -0.05351 -0.11476 0.86461 D48 2.93553 0.00314 -0.00326 -0.01715 -0.02266 2.91287 D49 -0.01632 0.00239 0.00670 0.01592 0.02402 0.00770 D50 3.10708 -0.01277 0.01729 -0.06415 -0.04726 3.05982 D51 -3.13791 0.01623 -0.00544 0.08464 0.08117 -3.05673 D52 -0.01451 0.00107 0.00514 0.00457 0.00989 -0.00462 D53 -0.01738 -0.00053 0.00555 0.00658 0.01116 -0.00622 D54 -2.15304 -0.00148 0.01121 0.00681 0.01836 -2.13469 D55 2.13979 -0.01053 0.00695 -0.00920 -0.00224 2.13755 D56 -2.16015 0.00875 -0.00086 0.01206 0.00995 -2.15020 D57 1.98737 0.00779 0.00479 0.01229 0.01715 2.00452 D58 -0.00298 -0.00125 0.00054 -0.00372 -0.00345 -0.00643 D59 2.13613 0.00156 -0.00574 0.00279 -0.00408 2.13205 D60 0.00047 0.00060 -0.00008 0.00302 0.00312 0.00358 D61 -1.98989 -0.00844 -0.00434 -0.01299 -0.01748 -2.00737 D62 2.04635 0.00216 -0.02824 -0.05243 -0.08773 1.95862 D63 0.03977 -0.00456 -0.01015 -0.04996 -0.06090 -0.02113 D64 -2.76633 0.00019 -0.10945 0.02616 -0.07965 -2.84599 D65 -1.28377 0.00978 0.02723 0.02282 0.04420 -1.23957 D66 2.99284 0.00306 0.04532 0.02529 0.07103 3.06386 D67 0.18674 0.00782 -0.05398 0.10141 0.05227 0.23901 D68 -0.05719 0.01090 0.01456 0.08599 0.09739 0.04020 D69 -3.02497 0.00170 -0.03671 0.01143 -0.02594 -3.05091 D70 0.02400 -0.00443 0.00912 -0.00261 0.00443 0.02842 D71 -2.19511 0.01331 0.17166 0.04645 0.21587 -1.97924 D72 1.33378 0.02226 0.05507 0.12620 0.17570 1.50949 D73 2.20645 -0.01922 -0.15843 -0.04402 -0.20261 2.00384 D74 -0.01266 -0.00148 0.00411 0.00504 0.00884 -0.00382 D75 -2.76695 0.00747 -0.11248 0.08479 -0.03133 -2.79828 D76 -1.31847 -0.02654 -0.04362 -0.14196 -0.18228 -1.50075 D77 2.74561 -0.00880 0.11893 -0.09290 0.02916 2.77477 D78 -0.00868 0.00015 0.00234 -0.01316 -0.01100 -0.01968 D79 -2.03138 -0.00473 -0.01163 0.05164 0.04334 -1.98804 D80 1.31174 -0.01351 -0.07255 -0.03545 -0.10506 1.20668 D81 -0.01882 0.00731 0.00331 0.04204 0.04657 0.02775 D82 -2.95888 -0.00147 -0.05760 -0.04505 -0.10184 -3.06072 D83 2.78955 0.00096 0.10117 -0.02296 0.07299 2.86254 D84 -0.15052 -0.00782 0.04025 -0.11005 -0.07542 -0.22593 D85 0.04694 -0.01103 -0.01088 -0.07844 -0.08956 -0.04262 D86 3.00435 -0.00239 0.04466 0.00415 0.04677 3.05112 Item Value Threshold Converged? Maximum Force 0.148217 0.000450 NO RMS Force 0.021946 0.000300 NO Maximum Displacement 1.220784 0.001800 NO RMS Displacement 0.246845 0.001200 NO Predicted change in Energy=-1.083640D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415230 -0.878990 0.689307 2 6 0 0.592166 1.717801 0.594485 3 6 0 1.902592 1.426608 0.168115 4 6 0 2.330151 0.097036 0.219756 5 1 0 1.755548 -1.899430 0.712517 6 1 0 0.281946 2.745398 0.534493 7 1 0 2.523594 2.194497 -0.249813 8 1 0 3.289367 -0.194783 -0.160567 9 6 0 0.208146 -0.609872 1.584592 10 1 0 -0.620158 -1.242663 1.306478 11 1 0 0.460018 -0.927701 2.593815 12 6 0 -0.265760 0.867315 1.528669 13 1 0 -0.264103 1.341360 2.508008 14 1 0 -1.298274 0.897333 1.221104 15 6 0 -0.793066 -1.575007 -1.079795 16 6 0 0.418043 -0.698319 -1.166691 17 6 0 -0.062363 0.654111 -1.246083 18 6 0 -1.551509 0.595947 -1.212991 19 8 0 -1.917479 -0.737868 -1.081353 20 1 0 1.343557 -1.110791 -1.445181 21 1 0 0.423134 1.521481 -1.588038 22 8 0 -0.893485 -2.759220 -1.068291 23 8 0 -2.359690 1.466498 -1.328065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725756 0.000000 3 C 2.413492 1.408475 0.000000 4 C 1.417810 2.405803 1.397582 0.000000 5 H 1.075944 3.801545 3.373504 2.135148 0.000000 6 H 3.800590 1.075078 2.121305 3.362741 4.876231 7 H 3.399521 2.161132 1.072362 2.158069 4.275069 8 H 2.168597 3.391602 2.158723 1.072333 2.453711 9 C 1.526765 2.558485 3.004132 2.620191 2.194978 10 H 2.157768 3.277348 3.845147 3.417613 2.535372 11 H 2.131185 3.318654 3.675298 3.191181 2.482325 12 C 2.565119 1.527109 2.620242 3.007547 3.522311 13 H 3.325324 2.129900 3.190130 3.676219 4.219656 14 H 3.286522 2.153969 3.410933 3.848199 4.172094 15 C 2.913886 3.945208 4.222979 3.773465 3.132581 16 C 2.114652 2.994945 2.915632 2.492184 2.600579 17 C 2.877397 2.224305 2.541212 2.860618 3.696145 18 C 3.820434 3.020078 3.811597 4.167609 4.568492 19 O 3.776520 3.890637 4.564983 4.520211 4.249509 20 H 2.148234 3.567318 3.058372 2.281277 2.333955 21 H 3.454390 2.197844 2.298232 2.988959 4.332495 22 O 3.457540 5.001570 5.183427 4.495452 3.305737 23 O 4.880688 3.531685 4.517432 5.125015 5.694614 6 7 8 9 10 6 H 0.000000 7 H 2.437953 0.000000 8 H 4.262904 2.510584 0.000000 9 C 3.516531 4.073184 3.565361 0.000000 10 H 4.161056 4.911140 4.305190 1.078823 0.000000 11 H 4.214757 4.700286 4.016093 1.087651 1.709742 12 C 2.194439 3.564395 4.076825 1.552352 2.151041 13 H 2.482791 4.013063 4.701932 2.209756 2.871868 14 H 2.526633 4.295685 4.914079 2.161733 2.246489 15 C 4.735766 5.089034 4.406388 3.005473 2.415502 16 C 3.843402 3.693562 3.083883 2.760695 2.736921 17 C 2.768119 3.170570 3.623956 3.111840 3.228693 18 C 3.321958 4.482136 5.016666 3.518076 3.255093 19 O 4.425107 5.386405 5.315452 3.412027 2.763982 20 H 4.462771 3.707604 2.505091 3.274080 3.383074 21 H 2.454190 2.579870 3.632977 3.828115 4.136082 22 O 5.852468 6.073356 4.989645 3.587628 2.830933 23 O 3.476053 5.053619 6.002894 4.403256 4.160089 11 12 13 14 15 11 H 0.000000 12 C 2.209836 0.000000 13 H 2.383349 1.088037 0.000000 14 H 2.882130 1.077767 1.709617 0.000000 15 C 3.935052 3.612073 4.653743 3.414943 0.000000 16 C 3.767729 3.191201 4.257819 3.345656 1.497637 17 C 4.185669 2.790354 3.821807 2.770134 2.351711 18 C 4.567222 3.040311 4.007354 2.465721 2.303480 19 O 4.381254 3.480948 4.465462 2.891125 1.401824 20 H 4.138556 3.917472 4.921921 4.256865 2.216790 21 H 4.846416 3.258277 4.157201 3.353220 3.365366 22 O 4.312477 4.504442 5.477298 4.333078 1.188519 23 O 5.391111 3.592281 4.372939 2.819364 3.430262 16 17 18 19 20 16 C 0.000000 17 C 1.437414 0.000000 18 C 2.357203 1.490650 0.000000 19 O 2.337415 2.325123 1.389361 0.000000 20 H 1.050840 2.265199 3.368720 3.302392 0.000000 21 H 2.259440 1.051176 2.212801 3.292394 2.792211 22 O 2.444811 3.517556 3.422146 2.265965 2.804233 23 O 3.525375 2.438115 1.193422 2.261779 4.513332 21 22 23 21 H 0.000000 22 O 4.508661 0.000000 23 O 2.795481 4.480394 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348954 1.404131 0.178585 2 6 0 -1.574390 -1.312114 0.148037 3 6 0 -2.292549 -0.581064 -0.818199 4 6 0 -2.183522 0.812176 -0.802878 5 1 0 -1.266674 2.476891 0.170245 6 1 0 -1.664588 -2.382691 0.109022 7 1 0 -2.846855 -1.086979 -1.584198 8 1 0 -2.647132 1.415515 -1.558487 9 6 0 -0.939050 0.763430 1.502402 10 1 0 0.079023 1.020414 1.750082 11 1 0 -1.529688 1.218952 2.294003 12 6 0 -1.061792 -0.783976 1.486087 13 1 0 -1.721301 -1.156530 2.267161 14 1 0 -0.103271 -1.218445 1.718584 15 6 0 1.526976 1.103995 -0.181522 16 6 0 0.302454 0.740234 -0.963277 17 6 0 0.240916 -0.695765 -0.979931 18 6 0 1.421031 -1.196735 -0.219408 19 8 0 2.118216 -0.091036 0.251427 20 1 0 -0.142587 1.449368 -1.598362 21 1 0 -0.279726 -1.339318 -1.627807 22 8 0 2.021365 2.162620 0.036356 23 8 0 1.807431 -2.311965 -0.042735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1998724 0.8637034 0.6620383 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.8359683125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996223 -0.027704 -0.071690 0.040406 Ang= -9.96 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.563460199 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007468337 0.014878995 -0.018241702 2 6 0.012812550 -0.009590889 -0.015179123 3 6 -0.005898192 -0.019673203 0.038742456 4 6 -0.016159905 0.011849973 0.040874722 5 1 -0.001654385 -0.000664276 -0.003886155 6 1 -0.003917087 -0.000784640 -0.006509554 7 1 -0.002686339 -0.000078216 -0.002110020 8 1 -0.001940867 -0.001657591 -0.001681786 9 6 0.003889789 0.004044451 0.006739612 10 1 0.002823397 -0.004243136 -0.001675750 11 1 0.002703267 0.007163141 0.000354362 12 6 0.009678134 0.001146684 0.005564557 13 1 0.006115219 -0.004035394 0.000982810 14 1 -0.000858005 0.004196877 -0.002545532 15 6 0.002294465 0.011276550 -0.014910096 16 6 -0.020474038 0.028624043 0.014146003 17 6 -0.000297312 -0.028730350 0.007611930 18 6 0.009995543 0.002291697 -0.014564816 19 8 0.004715170 -0.004960427 0.010573177 20 1 -0.005336323 -0.002644027 -0.029739033 21 1 -0.004345156 -0.003964265 -0.025253606 22 8 0.000424539 -0.003275624 0.004944520 23 8 0.000647201 -0.001170372 0.005763023 ------------------------------------------------------------------- Cartesian Forces: Max 0.040874722 RMS 0.012261881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032771623 RMS 0.007106312 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.23D-01 DEPred=-1.08D-01 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1612D+00 Trust test= 1.13D+00 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.00989 0.01005 0.01205 0.01356 Eigenvalues --- 0.02027 0.02099 0.02646 0.02787 0.03202 Eigenvalues --- 0.03506 0.03628 0.03909 0.04025 0.04283 Eigenvalues --- 0.04603 0.04896 0.05278 0.05567 0.06447 Eigenvalues --- 0.07303 0.07461 0.07565 0.08065 0.08449 Eigenvalues --- 0.08583 0.09201 0.11410 0.12470 0.13067 Eigenvalues --- 0.13150 0.15455 0.15950 0.16153 0.17364 Eigenvalues --- 0.18974 0.20495 0.23736 0.24959 0.24991 Eigenvalues --- 0.27724 0.28581 0.30305 0.30909 0.34448 Eigenvalues --- 0.35283 0.35324 0.35325 0.36187 0.36683 Eigenvalues --- 0.36687 0.36875 0.36876 0.37745 0.38015 Eigenvalues --- 0.38510 0.45856 0.48854 0.54213 0.55659 Eigenvalues --- 0.73591 1.10007 1.12180 RFO step: Lambda=-4.00219732D-02 EMin= 5.27114803D-03 Quartic linear search produced a step of 0.17740. Iteration 1 RMS(Cart)= 0.08520232 RMS(Int)= 0.00463798 Iteration 2 RMS(Cart)= 0.00615889 RMS(Int)= 0.00202616 Iteration 3 RMS(Cart)= 0.00002041 RMS(Int)= 0.00202610 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00202610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67927 -0.02784 -0.02633 -0.05335 -0.07761 2.60166 R2 2.03324 0.00002 0.00142 -0.00118 0.00024 2.03348 R3 2.88517 -0.00778 0.00135 -0.01477 -0.01532 2.86985 R4 3.99611 0.02251 -0.05099 0.03689 -0.01453 3.98158 R5 2.66163 -0.02550 -0.02420 -0.04733 -0.06961 2.59202 R6 2.03160 0.00074 0.00065 0.00149 0.00213 2.03374 R7 2.88582 -0.00974 -0.01191 -0.01560 -0.02910 2.85672 R8 4.20333 0.01858 -0.04364 0.03745 -0.00552 4.19781 R9 2.64105 -0.02202 0.04967 -0.09017 -0.03641 2.60464 R10 2.02647 -0.00079 -0.00022 -0.00197 -0.00219 2.02428 R11 2.02642 -0.00069 -0.00009 -0.00177 -0.00185 2.02456 R12 2.03868 0.00075 0.02452 -0.01575 0.00876 2.04744 R13 2.05536 -0.00114 -0.00111 -0.00311 -0.00422 2.05114 R14 2.93352 -0.01016 0.03030 -0.03076 -0.00498 2.92854 R15 2.05609 -0.00086 -0.00208 -0.00181 -0.00390 2.05219 R16 2.03668 0.00167 0.02159 -0.01055 0.01104 2.04772 R17 2.83012 -0.00921 -0.02325 -0.01768 -0.04119 2.78894 R18 2.64906 -0.00632 -0.01484 -0.00775 -0.02142 2.62764 R19 2.24598 0.00328 -0.00397 0.00573 0.00176 2.24774 R20 2.71632 -0.03277 -0.03645 -0.06265 -0.09993 2.61638 R21 1.98580 0.00422 -0.00074 0.01453 0.01379 1.99959 R22 2.81692 -0.01025 -0.02769 -0.01538 -0.04357 2.77335 R23 1.98643 0.00294 0.00361 0.00818 0.01179 1.99823 R24 2.62551 0.00192 -0.00420 0.00699 0.00368 2.62919 R25 2.25524 -0.00185 -0.01073 0.00424 -0.00649 2.24875 A1 2.04421 0.00218 0.00353 0.01100 0.01424 2.05845 A2 2.19327 -0.00658 -0.01475 -0.04970 -0.06476 2.12851 A3 1.52559 0.01343 0.02682 0.07269 0.09630 1.62189 A4 1.98733 0.00182 0.01042 0.01147 0.01889 2.00623 A5 1.82256 -0.00174 0.00616 -0.01719 -0.01076 1.81181 A6 1.69792 -0.00564 -0.03176 0.01076 -0.01613 1.68179 A7 2.03665 0.00350 0.00582 0.02115 0.02755 2.06420 A8 2.20524 -0.00740 -0.00656 -0.05823 -0.06542 2.13982 A9 1.49514 0.01280 0.01967 0.07137 0.08751 1.58265 A10 1.98707 0.00172 0.00061 0.01474 0.01277 1.99984 A11 1.90287 -0.00408 0.01454 -0.03524 -0.02210 1.88078 A12 1.64542 -0.00433 -0.03213 0.01229 -0.01386 1.63156 A13 2.06023 0.00490 0.00463 0.02205 0.02292 2.08315 A14 2.10449 -0.00405 -0.00894 -0.01325 -0.02144 2.08306 A15 2.11585 -0.00125 0.00388 -0.01286 -0.00849 2.10737 A16 2.05978 0.00503 0.00483 0.01788 0.01873 2.07850 A17 2.10291 -0.00417 -0.00941 -0.01169 -0.02062 2.08229 A18 2.11699 -0.00139 0.00399 -0.01158 -0.00749 2.10950 A19 1.93100 -0.00237 -0.00524 -0.00968 -0.01432 1.91668 A20 1.88548 0.00166 -0.00399 0.00319 -0.00030 1.88518 A21 1.96922 -0.00209 0.00792 -0.00548 0.00024 1.96947 A22 1.81894 0.00136 0.00288 0.01525 0.01787 1.83681 A23 1.89070 0.00248 0.00252 0.01627 0.01952 1.91023 A24 1.96296 -0.00085 -0.00469 -0.01833 -0.02226 1.94070 A25 1.96112 -0.00046 0.00077 0.00514 0.00411 1.96523 A26 1.88296 0.00130 -0.00277 0.00345 0.00129 1.88425 A27 1.92637 -0.00279 -0.00690 -0.01127 -0.01779 1.90858 A28 1.96243 -0.00122 0.00241 -0.02142 -0.01865 1.94378 A29 1.90630 0.00151 0.00834 0.00848 0.01764 1.92394 A30 1.81954 0.00172 -0.00215 0.01593 0.01336 1.83291 A31 1.87445 -0.00233 -0.00540 -0.00318 -0.01162 1.86283 A32 2.28121 0.00091 0.00754 -0.00264 0.00368 2.28489 A33 2.12616 0.00163 0.00037 0.00943 0.00854 2.13470 A34 1.85501 -0.00806 -0.03987 -0.04695 -0.08580 1.76921 A35 1.86133 0.00014 0.00580 0.00924 0.01530 1.87663 A36 1.35282 0.01199 0.02158 0.10224 0.12583 1.47865 A37 1.85845 0.00548 0.01252 0.00979 0.02289 1.88134 A38 2.09190 -0.00197 -0.00700 -0.00787 -0.01099 2.08091 A39 2.27710 -0.00611 -0.00410 -0.03136 -0.04346 2.23365 A40 1.88167 -0.00087 0.02099 -0.00984 0.00902 1.89068 A41 1.86947 -0.00820 -0.04010 -0.04294 -0.08118 1.78829 A42 1.30641 0.01187 0.01032 0.09676 0.10930 1.41571 A43 1.87124 0.00478 -0.00416 0.01009 0.00716 1.87839 A44 2.26525 -0.00568 -0.00076 -0.02490 -0.03251 2.23274 A45 2.09533 -0.00105 0.00678 -0.00513 0.00545 2.10078 A46 1.87833 -0.00345 0.00483 -0.00792 -0.00692 1.87141 A47 2.27301 0.00292 0.00105 0.00709 0.00686 2.27987 A48 2.13064 0.00075 -0.00291 0.00433 0.00020 2.13084 A49 1.94135 -0.00472 -0.00768 -0.01203 -0.02000 1.92134 D1 3.12974 -0.00337 -0.00513 -0.03101 -0.03661 3.09313 D2 0.07688 0.00340 0.00726 0.03761 0.04499 0.12186 D3 -0.39585 -0.01097 -0.00509 -0.11351 -0.11819 -0.51404 D4 2.83446 -0.00420 0.00729 -0.04489 -0.03659 2.79787 D5 1.29901 -0.00856 -0.02502 -0.05027 -0.07891 1.22010 D6 -1.75385 -0.00180 -0.01263 0.01834 0.00268 -1.75117 D7 2.49836 0.00882 0.00689 0.10759 0.11331 2.61168 D8 -1.80404 0.01011 0.00520 0.12244 0.12691 -1.67714 D9 0.37704 0.00881 0.00181 0.09744 0.09837 0.47540 D10 -1.01644 0.00157 0.00596 0.02786 0.03379 -0.98265 D11 0.96434 0.00287 0.00427 0.04272 0.04738 1.01172 D12 -3.13777 0.00156 0.00088 0.01771 0.01884 -3.11893 D13 0.89190 -0.00276 0.00065 0.01727 0.01852 0.91042 D14 2.87268 -0.00146 -0.00104 0.03213 0.03211 2.90479 D15 -1.22943 -0.00277 -0.00443 0.00712 0.00357 -1.22586 D16 -3.07397 0.00596 0.01100 0.04025 0.05287 -3.02110 D17 -1.09620 0.00861 0.00976 0.03430 0.04690 -1.04930 D18 1.15307 0.00469 0.00743 0.02215 0.03574 1.18882 D19 1.16086 0.00028 0.00192 0.01092 0.01179 1.17264 D20 3.13863 0.00292 0.00068 0.00497 0.00582 -3.13874 D21 -0.89528 -0.00100 -0.00165 -0.00719 -0.00534 -0.90062 D22 -0.88124 0.00080 0.00029 -0.00042 0.00008 -0.88115 D23 1.09653 0.00345 -0.00095 -0.00637 -0.00588 1.09065 D24 -2.93738 -0.00047 -0.00328 -0.01853 -0.01704 -2.95442 D25 -3.12918 0.00358 0.00317 0.03270 0.03612 -3.09306 D26 -0.06422 -0.00243 -0.00674 -0.02741 -0.03464 -0.09887 D27 0.38347 0.01018 0.00314 0.10168 0.10533 0.48880 D28 -2.83476 0.00417 -0.00677 0.04157 0.03456 -2.80019 D29 -1.22438 0.00580 0.02847 0.03121 0.06262 -1.16176 D30 1.84058 -0.00020 0.01856 -0.02890 -0.00814 1.83244 D31 -0.36639 -0.00879 -0.00552 -0.09845 -0.10251 -0.46890 D32 1.80664 -0.00972 -0.00392 -0.11980 -0.12257 1.68407 D33 -2.49882 -0.00841 -0.01190 -0.10484 -0.11519 -2.61401 D34 3.13727 -0.00274 -0.00652 -0.03287 -0.03910 3.09817 D35 -0.97289 -0.00367 -0.00492 -0.05421 -0.05916 -1.03204 D36 1.00484 -0.00236 -0.01289 -0.03925 -0.05178 0.95306 D37 1.16531 0.00360 -0.00588 -0.00344 -0.01038 1.15493 D38 -2.94485 0.00268 -0.00428 -0.02479 -0.03044 -2.97529 D39 -0.96712 0.00399 -0.01225 -0.00982 -0.02306 -0.99018 D40 1.05816 -0.01015 -0.01096 -0.05359 -0.06708 0.99108 D41 3.06699 -0.00913 -0.02359 -0.06815 -0.09375 2.97324 D42 -1.16794 -0.00659 -0.00725 -0.04733 -0.05975 -1.22769 D43 3.09614 -0.00235 0.00036 -0.00944 -0.00932 3.08682 D44 -1.17822 -0.00132 -0.01227 -0.02400 -0.03600 -1.21421 D45 0.87004 0.00121 0.00407 -0.00318 -0.00199 0.86805 D46 -1.14422 -0.00337 -0.00773 0.00268 -0.00660 -1.15082 D47 0.86461 -0.00235 -0.02036 -0.01188 -0.03328 0.83133 D48 2.91287 0.00019 -0.00402 0.00894 0.00073 2.91359 D49 0.00770 0.00053 0.00426 0.00759 0.01180 0.01951 D50 3.05982 -0.00644 -0.00838 -0.06160 -0.07177 2.98804 D51 -3.05673 0.00671 0.01440 0.06811 0.08415 -2.97258 D52 -0.00462 -0.00026 0.00175 -0.00107 0.00057 -0.00405 D53 -0.00622 0.00030 0.00198 0.00405 0.00615 -0.00007 D54 -2.13469 -0.00016 0.00326 0.01161 0.01518 -2.11951 D55 2.13755 -0.00250 -0.00040 -0.00079 -0.00113 2.13641 D56 -2.15020 0.00294 0.00177 0.00840 0.01023 -2.13996 D57 2.00452 0.00248 0.00304 0.01596 0.01927 2.02379 D58 -0.00643 0.00014 -0.00061 0.00356 0.00295 -0.00348 D59 2.13205 0.00026 -0.00072 -0.00986 -0.01070 2.12135 D60 0.00358 -0.00020 0.00055 -0.00230 -0.00167 0.00192 D61 -2.00737 -0.00254 -0.00310 -0.01470 -0.01798 -2.02535 D62 1.95862 -0.00456 -0.01556 -0.05624 -0.07320 1.88542 D63 -0.02113 -0.00355 -0.01080 -0.05001 -0.06170 -0.08283 D64 -2.84599 0.00466 -0.01413 0.03649 0.02396 -2.82202 D65 -1.23957 -0.00023 0.00784 0.01901 0.02546 -1.21411 D66 3.06386 0.00078 0.01260 0.02524 0.03696 3.10083 D67 0.23901 0.00899 0.00927 0.11174 0.12263 0.36164 D68 0.04020 0.00518 0.01728 0.07364 0.08975 0.12995 D69 -3.05091 0.00133 -0.00460 0.00694 0.00165 -3.04926 D70 0.02842 -0.00040 0.00079 0.00515 0.00567 0.03409 D71 -1.97924 0.00715 0.03829 0.05476 0.09163 -1.88761 D72 1.50949 0.01322 0.03117 0.11923 0.14726 1.65675 D73 2.00384 -0.00701 -0.03594 -0.03964 -0.07488 1.92896 D74 -0.00382 0.00054 0.00157 0.00997 0.01108 0.00726 D75 -2.79828 0.00660 -0.00556 0.07444 0.06671 -2.73157 D76 -1.50075 -0.01497 -0.03234 -0.13142 -0.16036 -1.66110 D77 2.77477 -0.00742 0.00517 -0.08181 -0.07439 2.70038 D78 -0.01968 -0.00136 -0.00195 -0.01734 -0.01876 -0.03845 D79 -1.98804 0.00527 0.00769 0.06109 0.06785 -1.92019 D80 1.20668 0.00066 -0.01864 -0.01563 -0.03537 1.17131 D81 0.02775 0.00258 0.00826 0.03361 0.04324 0.07099 D82 -3.06072 -0.00203 -0.01807 -0.04311 -0.05998 -3.12070 D83 2.86254 -0.00404 0.01295 -0.02848 -0.01644 2.84610 D84 -0.22593 -0.00864 -0.01338 -0.10520 -0.11966 -0.34559 D85 -0.04262 -0.00481 -0.01589 -0.06730 -0.08364 -0.12625 D86 3.05112 -0.00056 0.00830 0.00196 0.00909 3.06021 Item Value Threshold Converged? Maximum Force 0.032772 0.000450 NO RMS Force 0.007106 0.000300 NO Maximum Displacement 0.391816 0.001800 NO RMS Displacement 0.083558 0.001200 NO Predicted change in Energy=-2.923337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399414 -0.882582 0.632048 2 6 0 0.586065 1.711576 0.541574 3 6 0 1.897430 1.411711 0.273623 4 6 0 2.315677 0.099600 0.330060 5 1 0 1.735688 -1.904746 0.626467 6 1 0 0.267948 2.735437 0.448132 7 1 0 2.543835 2.176621 -0.106568 8 1 0 3.292767 -0.180857 -0.008222 9 6 0 0.189657 -0.611006 1.509004 10 1 0 -0.629779 -1.255662 1.214340 11 1 0 0.436584 -0.908853 2.523128 12 6 0 -0.272098 0.867370 1.455982 13 1 0 -0.258260 1.321883 2.442170 14 1 0 -1.305181 0.926011 1.134259 15 6 0 -0.762014 -1.555626 -1.016748 16 6 0 0.402953 -0.670907 -1.212282 17 6 0 -0.062364 0.630906 -1.287700 18 6 0 -1.521096 0.591115 -1.131677 19 8 0 -1.871961 -0.730337 -0.874013 20 1 0 1.291023 -1.070000 -1.626668 21 1 0 0.403766 1.462226 -1.745695 22 8 0 -0.835953 -2.740073 -0.936650 23 8 0 -2.326495 1.466933 -1.150094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720180 0.000000 3 C 2.374925 1.371640 0.000000 4 C 1.376741 2.373765 1.378314 0.000000 5 H 1.076072 3.795606 3.339094 2.107522 0.000000 6 H 3.795274 1.076207 2.106636 3.339876 4.870048 7 H 3.348728 2.114052 1.071202 2.134647 4.224690 8 H 2.118289 3.348105 2.136041 1.071352 2.408137 9 C 1.518657 2.547047 2.921307 2.532751 2.200647 10 H 2.143800 3.276491 3.792969 3.360714 2.522368 11 H 2.122243 3.288700 3.546739 3.059005 2.505353 12 C 2.556395 1.511711 2.530046 2.924679 3.521921 13 H 3.299105 2.115895 3.059030 3.546848 4.205204 14 H 3.292121 2.131948 3.351614 3.800040 4.185442 15 C 2.800587 3.862680 4.188411 3.745110 3.010076 16 C 2.106964 2.964079 2.962883 2.575076 2.584481 17 C 2.848311 2.221384 2.624534 2.924810 3.650556 18 C 3.716435 2.914675 3.786102 4.135104 4.463971 19 O 3.604621 3.742822 4.484835 4.435639 4.079927 20 H 2.269068 3.596582 3.183979 2.499333 2.443593 21 H 3.484696 2.308031 2.512217 3.133834 4.328704 22 O 3.302719 4.901475 5.115999 4.427309 3.123210 23 O 4.751700 3.377069 4.457753 5.060654 5.570074 6 7 8 9 10 6 H 0.000000 7 H 2.408242 0.000000 8 H 4.226412 2.475535 0.000000 9 C 3.511447 3.990375 3.480847 0.000000 10 H 4.161954 4.857694 4.246908 1.083459 0.000000 11 H 4.197010 4.569022 3.885292 1.085418 1.723465 12 C 2.190225 3.476375 3.993862 1.549718 2.166470 13 H 2.500243 3.883089 4.568637 2.192598 2.879119 14 H 2.493898 4.233037 4.865341 2.176556 2.285230 15 C 4.649723 5.068208 4.398677 2.859618 2.255043 16 C 3.791884 3.730201 3.168744 2.730290 2.701290 17 C 2.747957 3.252165 3.681430 3.070409 3.184541 18 C 3.208519 4.482002 5.003135 3.368229 3.115899 19 O 4.282391 5.342156 5.265542 3.153297 2.486001 20 H 4.453406 3.797471 2.723403 3.355014 3.434425 21 H 2.540156 2.788726 3.750315 3.864868 4.149330 22 O 5.754774 6.023776 4.945492 3.400886 2.621591 23 O 3.300691 5.031174 5.966170 4.209472 3.985212 11 12 13 14 15 11 H 0.000000 12 C 2.189977 0.000000 13 H 2.337850 1.085974 0.000000 14 H 2.886075 1.083607 1.721450 0.000000 15 C 3.792846 3.496473 4.527465 3.328721 0.000000 16 C 3.743132 3.153034 4.214669 3.312721 1.475841 17 C 4.140316 2.761828 3.798388 2.738168 2.311677 18 C 4.409083 2.886571 3.860202 2.300704 2.279893 19 O 4.111182 3.246707 4.220510 2.664185 1.390488 20 H 4.239910 3.962257 4.967577 4.283345 2.196086 21 H 4.883231 3.325866 4.242192 3.391483 3.316299 22 O 4.116161 4.365348 5.315038 4.236627 1.189452 23 O 5.174121 3.372188 4.147649 2.560067 3.406061 16 17 18 19 20 16 C 0.000000 17 C 1.384531 0.000000 18 C 2.302425 1.467591 0.000000 19 O 2.300693 2.301904 1.391306 0.000000 20 H 1.058139 2.199918 3.303381 3.268994 0.000000 21 H 2.198815 1.057416 2.200215 3.278124 2.685808 22 O 2.427407 3.476374 3.406504 2.261918 2.790931 23 O 3.467580 2.417471 1.189985 2.260712 4.444051 21 22 23 21 H 0.000000 22 O 4.455421 0.000000 23 O 2.794474 4.468352 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252295 1.410660 0.176152 2 6 0 -1.530212 -1.294512 0.111475 3 6 0 -2.342786 -0.519325 -0.676055 4 6 0 -2.212700 0.852281 -0.637021 5 1 0 -1.136164 2.480295 0.158145 6 1 0 -1.615233 -2.364534 0.033723 7 1 0 -2.969168 -0.989384 -1.406919 8 1 0 -2.731984 1.473808 -1.338338 9 6 0 -0.795160 0.738197 1.458782 10 1 0 0.240194 0.989079 1.656228 11 1 0 -1.355379 1.169849 2.282167 12 6 0 -0.954268 -0.802839 1.419839 13 1 0 -1.596537 -1.154744 2.221707 14 1 0 0.001431 -1.282803 1.594422 15 6 0 1.501296 1.077444 -0.211133 16 6 0 0.328474 0.712811 -1.029447 17 6 0 0.248809 -0.669029 -1.062578 18 6 0 1.358913 -1.197449 -0.261163 19 8 0 2.014332 -0.107943 0.303757 20 1 0 -0.039522 1.403511 -1.741607 21 1 0 -0.221714 -1.275678 -1.789705 22 8 0 1.966647 2.139593 0.053599 23 8 0 1.684476 -2.319005 -0.032721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277036 0.9138894 0.6886666 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.3375190899 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.005830 -0.011607 0.006978 Ang= -1.69 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.591300769 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006548310 -0.002713535 -0.001694822 2 6 -0.006580311 -0.003387200 -0.002506376 3 6 0.008791550 0.002332299 0.012471601 4 6 0.007379127 0.002878137 0.012966915 5 1 -0.003270021 -0.000461161 -0.003673899 6 1 -0.002859764 -0.002283687 -0.006628849 7 1 0.001308444 -0.000065874 -0.001567762 8 1 0.001113487 0.000890648 -0.001158789 9 6 -0.005003435 -0.003682854 0.005452742 10 1 0.003969649 0.000830378 0.005583100 11 1 0.002213989 0.004326514 0.000415698 12 6 -0.005473719 0.000172693 0.004694160 13 1 0.004369359 -0.002447320 0.001129699 14 1 0.002753531 0.001612857 0.004569286 15 6 -0.002074137 -0.001747325 -0.001334243 16 6 0.012495889 -0.002217891 0.004739702 17 6 0.003724521 0.008556302 -0.001916271 18 6 -0.000881216 0.004698904 -0.000295127 19 8 -0.002691984 -0.002964347 -0.000428046 20 1 -0.003950410 -0.000535264 -0.015085473 21 1 -0.003695613 -0.002964701 -0.013689871 22 8 -0.000135672 -0.003510991 -0.001039514 23 8 -0.004954955 0.002683417 -0.001003861 ------------------------------------------------------------------- Cartesian Forces: Max 0.015085473 RMS 0.005027297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014568201 RMS 0.003277081 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.78D-02 DEPred=-2.92D-02 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 2.4000D+00 1.9490D+00 Trust test= 9.52D-01 RLast= 6.50D-01 DXMaxT set to 1.95D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.01003 0.01030 0.01217 0.01390 Eigenvalues --- 0.01965 0.02103 0.02669 0.02805 0.03311 Eigenvalues --- 0.03734 0.03762 0.03955 0.04032 0.04172 Eigenvalues --- 0.04647 0.04917 0.05067 0.05308 0.07071 Eigenvalues --- 0.07291 0.07407 0.07800 0.08164 0.08449 Eigenvalues --- 0.08599 0.09615 0.11356 0.12304 0.12565 Eigenvalues --- 0.13520 0.15142 0.15807 0.16233 0.17205 Eigenvalues --- 0.18609 0.20395 0.23211 0.24957 0.24998 Eigenvalues --- 0.27850 0.28547 0.30852 0.32021 0.34813 Eigenvalues --- 0.35313 0.35324 0.35326 0.36654 0.36685 Eigenvalues --- 0.36764 0.36875 0.37082 0.37798 0.38369 Eigenvalues --- 0.39181 0.45706 0.48750 0.54123 0.55956 Eigenvalues --- 0.74584 1.10038 1.12160 RFO step: Lambda=-1.83842058D-02 EMin= 5.32205613D-03 Quartic linear search produced a step of 0.29267. Iteration 1 RMS(Cart)= 0.07037535 RMS(Int)= 0.00258381 Iteration 2 RMS(Cart)= 0.00269159 RMS(Int)= 0.00134867 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00134866 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60166 0.00511 -0.02271 0.03554 0.01321 2.61487 R2 2.03348 -0.00056 0.00007 -0.00172 -0.00165 2.03183 R3 2.86985 0.00506 -0.00448 0.00318 -0.00151 2.86833 R4 3.98158 0.01457 -0.00425 0.10924 0.10486 4.08644 R5 2.59202 0.00567 -0.02037 0.03555 0.01623 2.60825 R6 2.03374 -0.00075 0.00062 -0.00244 -0.00182 2.03192 R7 2.85672 0.00573 -0.00852 0.01782 0.00936 2.86608 R8 4.19781 0.01142 -0.00162 0.07630 0.07405 4.27186 R9 2.60464 -0.00204 -0.01066 0.02039 0.01120 2.61584 R10 2.02428 0.00130 -0.00064 0.00422 0.00358 2.02786 R11 2.02456 0.00115 -0.00054 0.00371 0.00317 2.02773 R12 2.04744 -0.00501 0.00256 -0.01259 -0.01003 2.03741 R13 2.05114 -0.00030 -0.00124 0.00035 -0.00089 2.05026 R14 2.92854 -0.00113 -0.00146 -0.00582 -0.00747 2.92107 R15 2.05219 0.00006 -0.00114 0.00159 0.00045 2.05264 R16 2.04772 -0.00389 0.00323 -0.01010 -0.00687 2.04085 R17 2.78894 0.00469 -0.01205 0.03598 0.02408 2.81301 R18 2.62764 0.00365 -0.00627 0.01401 0.00740 2.63505 R19 2.24774 0.00343 0.00052 0.00177 0.00228 2.25002 R20 2.61638 0.00747 -0.02925 0.04042 0.01030 2.62668 R21 1.99959 0.00279 0.00404 0.00803 0.01207 2.01166 R22 2.77335 0.00587 -0.01275 0.04447 0.03181 2.80516 R23 1.99823 0.00197 0.00345 0.00620 0.00965 2.00787 R24 2.62919 0.00568 0.00108 0.01169 0.01245 2.64164 R25 2.24875 0.00534 -0.00190 0.00515 0.00325 2.25200 A1 2.05845 0.00077 0.00417 0.00875 0.01298 2.07143 A2 2.12851 -0.00263 -0.01895 -0.03771 -0.06166 2.06685 A3 1.62189 0.00050 0.02818 0.01956 0.05013 1.67203 A4 2.00623 -0.00018 0.00553 0.00351 0.00859 2.01482 A5 1.81181 -0.00240 -0.00315 -0.02808 -0.03263 1.77918 A6 1.68179 0.00620 -0.00472 0.06149 0.06022 1.74202 A7 2.06420 0.00080 0.00806 0.00663 0.01565 2.07985 A8 2.13982 -0.00330 -0.01915 -0.04528 -0.06926 2.07056 A9 1.58265 0.00199 0.02561 0.03531 0.06383 1.64648 A10 1.99984 0.00073 0.00374 0.01914 0.02326 2.02310 A11 1.88078 -0.00505 -0.00647 -0.06210 -0.07015 1.81063 A12 1.63156 0.00664 -0.00405 0.06404 0.06417 1.69573 A13 2.08315 -0.00027 0.00671 -0.00537 -0.00148 2.08168 A14 2.08306 0.00125 -0.00627 0.00359 -0.00260 2.08045 A15 2.10737 -0.00128 -0.00248 -0.00416 -0.00650 2.10087 A16 2.07850 0.00016 0.00548 -0.00508 -0.00322 2.07528 A17 2.08229 0.00124 -0.00604 0.00417 -0.00157 2.08072 A18 2.10950 -0.00177 -0.00219 -0.00603 -0.00792 2.10158 A19 1.91668 0.00199 -0.00419 0.00912 0.00561 1.92229 A20 1.88518 -0.00080 -0.00009 -0.01560 -0.01524 1.86994 A21 1.96947 -0.00047 0.00007 0.00123 -0.00136 1.96811 A22 1.83681 -0.00006 0.00523 0.00391 0.00897 1.84578 A23 1.91023 -0.00148 0.00571 0.01425 0.02094 1.93117 A24 1.94070 0.00091 -0.00651 -0.01286 -0.01908 1.92162 A25 1.96523 0.00045 0.00120 0.00983 0.00871 1.97394 A26 1.88425 -0.00067 0.00038 -0.01753 -0.01655 1.86770 A27 1.90858 0.00136 -0.00521 0.00869 0.00393 1.91251 A28 1.94378 0.00004 -0.00546 -0.01976 -0.02487 1.91891 A29 1.92394 -0.00147 0.00516 0.00641 0.01239 1.93634 A30 1.83291 0.00032 0.00391 0.01240 0.01616 1.84907 A31 1.86283 -0.00004 -0.00340 0.00643 0.00263 1.86546 A32 2.28489 -0.00026 0.00108 -0.00267 -0.00216 2.28274 A33 2.13470 0.00034 0.00250 -0.00174 0.00019 2.13489 A34 1.76921 -0.00032 -0.02511 0.02489 0.00062 1.76983 A35 1.87663 -0.00035 0.00448 0.00668 0.01018 1.88681 A36 1.47865 0.00573 0.03683 0.05715 0.09631 1.57496 A37 1.88134 -0.00078 0.00670 -0.01435 -0.00796 1.87338 A38 2.08091 -0.00054 -0.00322 -0.00558 -0.01180 2.06911 A39 2.23365 -0.00113 -0.01272 -0.02031 -0.03821 2.19544 A40 1.89068 -0.00281 0.00264 -0.02308 -0.02236 1.86832 A41 1.78829 -0.00035 -0.02376 0.01872 -0.00409 1.78420 A42 1.41571 0.00621 0.03199 0.06340 0.09711 1.51282 A43 1.87839 0.00079 0.00209 0.00554 0.00785 1.88624 A44 2.23274 -0.00094 -0.00951 -0.01453 -0.02663 2.20611 A45 2.10078 -0.00136 0.00159 -0.01716 -0.01710 2.08368 A46 1.87141 -0.00202 -0.00203 -0.00812 -0.01080 1.86061 A47 2.27987 0.00288 0.00201 0.01276 0.01411 2.29398 A48 2.13084 -0.00079 0.00006 -0.00170 -0.00231 2.12853 A49 1.92134 0.00204 -0.00585 0.01364 0.00741 1.92875 D1 3.09313 -0.00220 -0.01071 -0.03721 -0.04736 3.04577 D2 0.12186 0.00041 0.01317 0.00888 0.02239 0.14425 D3 -0.51404 -0.00716 -0.03459 -0.09773 -0.13111 -0.64515 D4 2.79787 -0.00456 -0.01071 -0.05164 -0.06136 2.73652 D5 1.22010 0.00011 -0.02310 -0.01793 -0.04208 1.17802 D6 -1.75117 0.00272 0.00079 0.02815 0.02767 -1.72349 D7 2.61168 0.00572 0.03316 0.11991 0.15173 2.76341 D8 -1.67714 0.00624 0.03714 0.12082 0.15693 -1.52021 D9 0.47540 0.00651 0.02879 0.09406 0.12138 0.59678 D10 -0.98265 0.00115 0.00989 0.06277 0.07251 -0.91014 D11 1.01172 0.00167 0.01387 0.06369 0.07771 1.08943 D12 -3.11893 0.00194 0.00551 0.03693 0.04216 -3.07677 D13 0.91042 0.00164 0.00542 0.06428 0.07042 0.98084 D14 2.90479 0.00217 0.00940 0.06519 0.07562 2.98041 D15 -1.22586 0.00244 0.00104 0.03844 0.04007 -1.18579 D16 -3.02110 0.00071 0.01547 0.00151 0.01687 -3.00423 D17 -1.04930 -0.00041 0.01373 -0.00136 0.01191 -1.03738 D18 1.18882 0.00024 0.01046 -0.00313 0.00907 1.19788 D19 1.17264 0.00023 0.00345 -0.00818 -0.00502 1.16762 D20 -3.13874 -0.00089 0.00170 -0.01105 -0.00998 3.13447 D21 -0.90062 -0.00025 -0.00156 -0.01282 -0.01283 -0.91345 D22 -0.88115 -0.00106 0.00002 -0.02541 -0.02513 -0.90629 D23 1.09065 -0.00218 -0.00172 -0.02828 -0.03009 1.06056 D24 -2.95442 -0.00153 -0.00499 -0.03006 -0.03294 -2.98736 D25 -3.09306 0.00245 0.01057 0.04398 0.05407 -3.03899 D26 -0.09887 0.00008 -0.01014 -0.00159 -0.01219 -0.11105 D27 0.48880 0.00690 0.03083 0.09005 0.11924 0.60804 D28 -2.80019 0.00453 0.01012 0.04448 0.05297 -2.74722 D29 -1.16176 -0.00207 0.01833 -0.00591 0.01416 -1.14759 D30 1.83244 -0.00444 -0.00238 -0.05148 -0.05210 1.78034 D31 -0.46890 -0.00661 -0.03000 -0.08619 -0.11440 -0.58331 D32 1.68407 -0.00674 -0.03587 -0.11723 -0.15170 1.53236 D33 -2.61401 -0.00602 -0.03371 -0.10746 -0.13949 -2.75350 D34 3.09817 -0.00237 -0.01144 -0.03951 -0.05053 3.04764 D35 -1.03204 -0.00250 -0.01731 -0.07056 -0.08783 -1.11987 D36 0.95306 -0.00178 -0.01515 -0.06079 -0.07561 0.87745 D37 1.15493 -0.00028 -0.00304 -0.00721 -0.01141 1.14351 D38 -2.97529 -0.00041 -0.00891 -0.03826 -0.04872 -3.02400 D39 -0.99018 0.00031 -0.00675 -0.02848 -0.03650 -1.02669 D40 0.99108 -0.00056 -0.01963 -0.00837 -0.02718 0.96391 D41 2.97324 -0.00091 -0.02744 -0.00250 -0.02868 2.94456 D42 -1.22769 -0.00126 -0.01749 -0.01063 -0.02765 -1.25534 D43 3.08682 0.00004 -0.00273 -0.00035 -0.00329 3.08353 D44 -1.21421 -0.00032 -0.01054 0.00553 -0.00478 -1.21900 D45 0.86805 -0.00066 -0.00058 -0.00260 -0.00376 0.86429 D46 -1.15082 0.00224 -0.00193 0.03083 0.02737 -1.12345 D47 0.83133 0.00189 -0.00974 0.03671 0.02587 0.85720 D48 2.91359 0.00154 0.00021 0.02858 0.02690 2.94049 D49 0.01951 0.00001 0.00345 0.00101 0.00418 0.02369 D50 2.98804 -0.00233 -0.02101 -0.04479 -0.06578 2.92226 D51 -2.97258 0.00219 0.02463 0.04656 0.07089 -2.90169 D52 -0.00405 -0.00015 0.00017 0.00076 0.00093 -0.00312 D53 -0.00007 0.00014 0.00180 -0.00335 -0.00144 -0.00151 D54 -2.11951 0.00067 0.00444 0.02674 0.03152 -2.08799 D55 2.13641 0.00115 -0.00033 0.01942 0.01922 2.15564 D56 -2.13996 -0.00101 0.00300 -0.02626 -0.02328 -2.16325 D57 2.02379 -0.00048 0.00564 0.00382 0.00967 2.03346 D58 -0.00348 0.00000 0.00086 -0.00350 -0.00262 -0.00610 D59 2.12135 -0.00056 -0.00313 -0.03215 -0.03550 2.08585 D60 0.00192 -0.00004 -0.00049 -0.00206 -0.00255 -0.00063 D61 -2.02535 0.00044 -0.00526 -0.00939 -0.01484 -2.04019 D62 1.88542 -0.00154 -0.02142 0.01348 -0.00905 1.87637 D63 -0.08283 -0.00074 -0.01806 0.00037 -0.01776 -0.10059 D64 -2.82202 0.00483 0.00701 0.09281 0.10085 -2.72118 D65 -1.21411 -0.00267 0.00745 -0.04243 -0.03613 -1.25024 D66 3.10083 -0.00188 0.01082 -0.05553 -0.04485 3.05598 D67 0.36164 0.00370 0.03589 0.03690 0.07376 0.43540 D68 0.12995 0.00043 0.02627 -0.01589 0.01000 0.13995 D69 -3.04926 0.00142 0.00048 0.03404 0.03419 -3.01507 D70 0.03409 0.00046 0.00166 0.00441 0.00610 0.04019 D71 -1.88761 0.00178 0.02682 -0.00909 0.01743 -1.87018 D72 1.65675 0.00607 0.04310 0.06436 0.10559 1.76234 D73 1.92896 -0.00040 -0.02192 0.02940 0.00775 1.93671 D74 0.00726 0.00092 0.00324 0.01591 0.01908 0.02634 D75 -2.73157 0.00521 0.01952 0.08936 0.10724 -2.62433 D76 -1.66110 -0.00642 -0.04693 -0.06896 -0.11303 -1.77413 D77 2.70038 -0.00510 -0.02177 -0.08246 -0.10170 2.59868 D78 -0.03845 -0.00081 -0.00549 -0.00901 -0.01354 -0.05199 D79 -1.92019 0.00212 0.01986 -0.01170 0.00954 -1.91065 D80 1.17131 0.00361 -0.01035 0.05641 0.04714 1.21845 D81 0.07099 -0.00088 0.01265 -0.02700 -0.01428 0.05671 D82 -3.12070 0.00061 -0.01755 0.04111 0.02332 -3.09738 D83 2.84610 -0.00472 -0.00481 -0.09366 -0.09838 2.74772 D84 -0.34559 -0.00323 -0.03502 -0.02555 -0.06078 -0.40637 D85 -0.12625 0.00027 -0.02448 0.02689 0.00255 -0.12370 D86 3.06021 -0.00120 0.00266 -0.03465 -0.03128 3.02894 Item Value Threshold Converged? Maximum Force 0.014568 0.000450 NO RMS Force 0.003277 0.000300 NO Maximum Displacement 0.292017 0.001800 NO RMS Displacement 0.071831 0.001200 NO Predicted change in Energy=-1.331762D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384918 -0.894873 0.644609 2 6 0 0.565279 1.704637 0.529609 3 6 0 1.903657 1.414110 0.358253 4 6 0 2.325073 0.097546 0.430320 5 1 0 1.701696 -1.921795 0.610959 6 1 0 0.224599 2.713350 0.379318 7 1 0 2.560007 2.173910 -0.020488 8 1 0 3.310561 -0.175889 0.105610 9 6 0 0.223833 -0.600900 1.577000 10 1 0 -0.597407 -1.267726 1.368869 11 1 0 0.552062 -0.842636 2.582458 12 6 0 -0.239537 0.872218 1.509208 13 1 0 -0.134286 1.339004 2.484344 14 1 0 -1.288799 0.935852 1.261546 15 6 0 -0.787206 -1.562452 -1.087793 16 6 0 0.391535 -0.670405 -1.263009 17 6 0 -0.084552 0.632501 -1.351460 18 6 0 -1.560540 0.594900 -1.197952 19 8 0 -1.902254 -0.737121 -0.946843 20 1 0 1.250690 -1.054398 -1.760623 21 1 0 0.363594 1.432484 -1.888250 22 8 0 -0.864710 -2.749847 -1.045870 23 8 0 -2.380609 1.458267 -1.245343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728091 0.000000 3 C 2.383797 1.380226 0.000000 4 C 1.383729 2.385261 1.384241 0.000000 5 H 1.075198 3.801193 3.351553 2.121077 0.000000 6 H 3.799473 1.075246 2.123136 3.355149 4.870323 7 H 3.352702 2.121736 1.073096 2.137687 4.232047 8 H 2.124985 3.354508 2.138060 1.073029 2.427347 9 C 1.517857 2.555213 2.892649 2.493574 2.205012 10 H 2.143171 3.300172 3.803802 3.359424 2.507609 11 H 2.109890 3.271538 3.444822 2.942653 2.524490 12 C 2.551273 1.516662 2.492313 2.888137 3.518770 13 H 3.268457 2.108095 2.946034 3.436375 4.184879 14 H 3.298625 2.136438 3.352081 3.801810 4.187179 15 C 2.857447 3.888326 4.265174 3.840123 3.034719 16 C 2.162453 2.980687 3.043058 2.682477 2.606579 17 C 2.911444 2.260571 2.736240 3.044210 3.683232 18 C 3.780235 2.955519 3.885040 4.242242 4.499788 19 O 3.655559 3.772375 4.562459 4.523665 4.101055 20 H 2.414251 3.650647 3.318061 2.698426 2.565187 21 H 3.588185 2.441473 2.723767 3.317413 4.391782 22 O 3.370382 4.936540 5.193645 4.523438 3.164994 23 O 4.825804 3.448102 4.574757 5.177147 5.615682 6 7 8 9 10 6 H 0.000000 7 H 2.430015 0.000000 8 H 4.236246 2.469977 0.000000 9 C 3.524018 3.963489 3.445797 0.000000 10 H 4.183763 4.872826 4.249723 1.078151 0.000000 11 H 4.195962 4.461695 3.766782 1.084949 1.724754 12 C 2.209489 3.445550 3.958764 1.545764 2.174196 13 H 2.539441 3.772329 4.451994 2.171348 2.872944 14 H 2.495636 4.241427 4.870962 2.179260 2.311990 15 C 4.632348 5.128682 4.487591 3.007974 2.481547 16 C 3.764958 3.786325 3.261653 2.845805 2.874296 17 C 2.724170 3.337832 3.781976 3.192532 3.357689 18 C 3.187841 4.567122 5.101080 3.509172 3.314449 19 O 4.264735 5.407773 5.347531 3.302815 2.710478 20 H 4.452880 3.894143 2.915077 3.521338 3.640699 21 H 2.608026 2.976992 3.904736 4.020217 4.338604 22 O 5.750154 6.084691 5.038259 3.561228 2.845891 23 O 3.316905 5.140243 6.073299 4.357627 4.176716 11 12 13 14 15 11 H 0.000000 12 C 2.172376 0.000000 13 H 2.289160 1.086213 0.000000 14 H 2.880381 1.079971 1.729354 0.000000 15 C 3.972721 3.601662 4.648109 3.465907 0.000000 16 C 3.852668 3.234675 4.284492 3.431758 1.488583 17 C 4.249355 2.874875 3.900643 2.893101 2.319711 18 C 4.563014 3.025007 4.018358 2.497844 2.294417 19 O 4.300089 3.374432 4.382814 2.837631 1.394406 20 H 4.404007 4.077305 5.066190 4.420815 2.205412 21 H 5.019853 3.495767 4.401841 3.591415 3.306768 22 O 4.336987 4.476451 5.451113 4.369027 1.190660 23 O 5.342918 3.537682 4.355543 2.783785 3.418845 16 17 18 19 20 16 C 0.000000 17 C 1.389981 0.000000 18 C 2.327193 1.484425 0.000000 19 O 2.316437 2.311627 1.397893 0.000000 20 H 1.064527 2.189958 3.307537 3.271691 0.000000 21 H 2.194049 1.062521 2.209151 3.275287 2.643447 22 O 2.439134 3.484581 3.419743 2.266576 2.803629 23 O 3.495188 2.442340 1.191705 2.266640 4.445822 21 22 23 21 H 0.000000 22 O 4.439620 0.000000 23 O 2.818624 4.477272 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308250 1.385483 0.128665 2 6 0 -1.491033 -1.335336 0.049822 3 6 0 -2.356081 -0.581481 -0.717262 4 6 0 -2.275580 0.799562 -0.668626 5 1 0 -1.189787 2.453624 0.095636 6 1 0 -1.489732 -2.404963 -0.059950 7 1 0 -2.936198 -1.064619 -1.479874 8 1 0 -2.789971 1.399545 -1.394446 9 6 0 -0.975836 0.733390 1.458389 10 1 0 0.004560 1.038911 1.786857 11 1 0 -1.669454 1.131068 2.191779 12 6 0 -1.078940 -0.808201 1.410914 13 1 0 -1.823237 -1.151899 2.123480 14 1 0 -0.147994 -1.266757 1.709916 15 6 0 1.519873 1.114591 -0.176858 16 6 0 0.379037 0.711774 -1.044102 17 6 0 0.354624 -0.677588 -1.077608 18 6 0 1.448978 -1.178509 -0.208708 19 8 0 2.042587 -0.054963 0.373853 20 1 0 0.090762 1.358825 -1.838735 21 1 0 0.005938 -1.282967 -1.878162 22 8 0 1.964165 2.190347 0.074187 23 8 0 1.823793 -2.284495 0.028927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2152761 0.8670505 0.6627905 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5439035676 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.003577 0.019110 -0.013568 Ang= 2.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601824077 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002968555 0.002032242 -0.002394422 2 6 -0.000130844 -0.008831017 -0.002181171 3 6 0.002566719 0.001457048 -0.000533310 4 6 0.001242405 0.001272371 -0.001950765 5 1 -0.002231711 -0.000100508 -0.003149745 6 1 -0.001882065 -0.002333789 -0.003793935 7 1 0.001629854 -0.001078044 0.000200637 8 1 0.000782365 0.001821659 0.000389147 9 6 -0.003036154 -0.006426469 -0.000546405 10 1 -0.001783685 -0.001009700 0.000551890 11 1 0.001372557 0.002212880 -0.000219250 12 6 -0.007887670 0.005596173 -0.000138669 13 1 0.001686571 -0.001043871 -0.000449816 14 1 -0.001151723 -0.000182393 0.001618054 15 6 0.000522731 0.001421413 0.001874306 16 6 0.005776346 -0.000455418 0.007292748 17 6 0.003636590 0.008668946 0.007948291 18 6 0.002924650 -0.000542745 0.001459329 19 8 0.001009333 -0.000580659 0.000656391 20 1 -0.002172355 0.000219972 -0.003468831 21 1 -0.001397331 -0.001525644 -0.004444324 22 8 0.000104271 0.000020334 0.000575881 23 8 0.001387704 -0.000612782 0.000703968 ------------------------------------------------------------------- Cartesian Forces: Max 0.008831017 RMS 0.003017592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009867635 RMS 0.001722233 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.05D-02 DEPred=-1.33D-02 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-01 DXNew= 3.2778D+00 1.8794D+00 Trust test= 7.90D-01 RLast= 6.26D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.00997 0.01031 0.01197 0.01413 Eigenvalues --- 0.01892 0.02121 0.02718 0.02882 0.03337 Eigenvalues --- 0.03778 0.03850 0.04007 0.04080 0.04369 Eigenvalues --- 0.04706 0.04931 0.05075 0.05469 0.06987 Eigenvalues --- 0.07181 0.07253 0.08052 0.08420 0.08525 Eigenvalues --- 0.08977 0.09502 0.11267 0.11788 0.12594 Eigenvalues --- 0.14855 0.15691 0.15875 0.16572 0.17597 Eigenvalues --- 0.18450 0.20228 0.23108 0.25017 0.25032 Eigenvalues --- 0.27855 0.28533 0.30883 0.31850 0.35165 Eigenvalues --- 0.35315 0.35324 0.35413 0.36644 0.36685 Eigenvalues --- 0.36748 0.36875 0.36994 0.37812 0.38269 Eigenvalues --- 0.39193 0.45713 0.49142 0.53916 0.56033 Eigenvalues --- 0.74076 1.10095 1.12156 RFO step: Lambda=-5.39235823D-03 EMin= 5.34913933D-03 Quartic linear search produced a step of 0.04045. Iteration 1 RMS(Cart)= 0.03971119 RMS(Int)= 0.00071626 Iteration 2 RMS(Cart)= 0.00081296 RMS(Int)= 0.00029939 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00029939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61487 0.00292 0.00053 -0.00462 -0.00412 2.61075 R2 2.03183 -0.00046 -0.00007 -0.00166 -0.00172 2.03010 R3 2.86833 0.00298 -0.00006 0.01752 0.01743 2.88577 R4 4.08644 -0.00864 0.00424 -0.05724 -0.05312 4.03332 R5 2.60825 0.00270 0.00066 -0.00377 -0.00297 2.60528 R6 2.03192 -0.00106 -0.00007 -0.00342 -0.00350 2.02842 R7 2.86608 0.00266 0.00038 0.01185 0.01222 2.87829 R8 4.27186 -0.00987 0.00300 -0.07626 -0.07319 4.19867 R9 2.61584 -0.00232 0.00045 -0.00031 0.00027 2.61610 R10 2.02786 0.00016 0.00014 0.00149 0.00164 2.02950 R11 2.02773 0.00014 0.00013 0.00132 0.00145 2.02918 R12 2.03741 0.00188 -0.00041 0.00436 0.00396 2.04137 R13 2.05026 -0.00028 -0.00004 -0.00154 -0.00157 2.04868 R14 2.92107 0.00254 -0.00030 0.01490 0.01456 2.93563 R15 2.05264 -0.00069 0.00002 -0.00248 -0.00247 2.05018 R16 2.04085 0.00074 -0.00028 0.00200 0.00172 2.04257 R17 2.81301 -0.00180 0.00097 -0.00557 -0.00459 2.80843 R18 2.63505 -0.00095 0.00030 -0.00614 -0.00596 2.62908 R19 2.25002 -0.00001 0.00009 0.00029 0.00038 2.25040 R20 2.62668 -0.00148 0.00042 -0.01657 -0.01612 2.61057 R21 2.01166 -0.00021 0.00049 0.00275 0.00324 2.01490 R22 2.80516 -0.00391 0.00129 -0.01058 -0.00922 2.79594 R23 2.00787 0.00051 0.00039 0.00424 0.00463 2.01250 R24 2.64164 0.00049 0.00050 0.00234 0.00276 2.64439 R25 2.25200 -0.00143 0.00013 -0.00224 -0.00211 2.24989 A1 2.07143 -0.00003 0.00052 0.00908 0.00989 2.08132 A2 2.06685 0.00166 -0.00249 0.00138 -0.00141 2.06544 A3 1.67203 0.00005 0.00203 0.01594 0.01804 1.69006 A4 2.01482 -0.00086 0.00035 -0.00358 -0.00346 2.01136 A5 1.77918 -0.00044 -0.00132 -0.02663 -0.02816 1.75102 A6 1.74202 -0.00099 0.00244 -0.00233 0.00033 1.74235 A7 2.07985 -0.00043 0.00063 0.00566 0.00672 2.08657 A8 2.07056 0.00261 -0.00280 0.00754 0.00426 2.07482 A9 1.64648 0.00037 0.00258 0.02391 0.02661 1.67309 A10 2.02310 -0.00155 0.00094 -0.00672 -0.00597 2.01713 A11 1.81063 -0.00123 -0.00284 -0.04054 -0.04368 1.76695 A12 1.69573 -0.00021 0.00260 0.00397 0.00676 1.70250 A13 2.08168 -0.00087 -0.00006 -0.00824 -0.00854 2.07313 A14 2.08045 0.00242 -0.00011 0.01823 0.01806 2.09852 A15 2.10087 -0.00164 -0.00026 -0.01352 -0.01374 2.08713 A16 2.07528 -0.00050 -0.00013 -0.00500 -0.00550 2.06978 A17 2.08072 0.00221 -0.00006 0.01758 0.01759 2.09831 A18 2.10158 -0.00174 -0.00032 -0.01467 -0.01482 2.08676 A19 1.92229 0.00129 0.00023 0.02679 0.02693 1.94922 A20 1.86994 -0.00037 -0.00062 -0.01481 -0.01589 1.85405 A21 1.96811 -0.00070 -0.00005 -0.00723 -0.00744 1.96066 A22 1.84578 0.00041 0.00036 0.00854 0.00914 1.85493 A23 1.93117 -0.00044 0.00085 0.00864 0.00937 1.94054 A24 1.92162 -0.00011 -0.00077 -0.02192 -0.02310 1.89851 A25 1.97394 -0.00212 0.00035 -0.01588 -0.01564 1.95830 A26 1.86770 0.00013 -0.00067 -0.01092 -0.01214 1.85556 A27 1.91251 0.00206 0.00016 0.03193 0.03203 1.94454 A28 1.91891 0.00047 -0.00101 -0.01846 -0.01997 1.89894 A29 1.93634 -0.00020 0.00050 0.01061 0.01112 1.94746 A30 1.84907 -0.00020 0.00065 0.00306 0.00392 1.85298 A31 1.86546 -0.00096 0.00011 -0.00303 -0.00287 1.86259 A32 2.28274 0.00044 -0.00009 0.00093 0.00079 2.28352 A33 2.13489 0.00051 0.00001 0.00221 0.00216 2.13706 A34 1.76983 -0.00398 0.00002 -0.05506 -0.05517 1.71466 A35 1.88681 0.00059 0.00041 0.00530 0.00569 1.89249 A36 1.57496 0.00283 0.00390 0.06107 0.06522 1.64019 A37 1.87338 0.00096 -0.00032 0.00645 0.00617 1.87955 A38 2.06911 0.00041 -0.00048 -0.00366 -0.00349 2.06563 A39 2.19544 -0.00136 -0.00155 -0.01462 -0.01750 2.17794 A40 1.86832 0.00052 -0.00090 0.00038 -0.00075 1.86757 A41 1.78420 -0.00378 -0.00017 -0.05322 -0.05354 1.73066 A42 1.51282 0.00311 0.00393 0.06108 0.06513 1.57796 A43 1.88624 -0.00001 0.00032 -0.00167 -0.00155 1.88469 A44 2.20611 -0.00093 -0.00108 -0.00820 -0.01025 2.19586 A45 2.08368 0.00080 -0.00069 0.00202 0.00213 2.08581 A46 1.86061 0.00017 -0.00044 0.00217 0.00187 1.86248 A47 2.29398 -0.00061 0.00057 -0.00056 -0.00009 2.29389 A48 2.12853 0.00043 -0.00009 -0.00152 -0.00171 2.12682 A49 1.92875 -0.00020 0.00030 -0.00347 -0.00328 1.92548 D1 3.04577 -0.00126 -0.00192 -0.03482 -0.03662 3.00915 D2 0.14425 -0.00086 0.00091 -0.02313 -0.02213 0.12212 D3 -0.64515 -0.00005 -0.00530 -0.02266 -0.02788 -0.67303 D4 2.73652 0.00034 -0.00248 -0.01097 -0.01339 2.72312 D5 1.17802 -0.00076 -0.00170 -0.01571 -0.01725 1.16078 D6 -1.72349 -0.00037 0.00112 -0.00402 -0.00276 -1.72625 D7 2.76341 -0.00012 0.00614 0.04796 0.05413 2.81753 D8 -1.52021 0.00082 0.00635 0.06355 0.06975 -1.45045 D9 0.59678 -0.00001 0.00491 0.02170 0.02655 0.62333 D10 -0.91014 0.00127 0.00293 0.06358 0.06661 -0.84353 D11 1.08943 0.00221 0.00314 0.07917 0.08224 1.17167 D12 -3.07677 0.00138 0.00171 0.03732 0.03904 -3.03773 D13 0.98084 -0.00008 0.00285 0.03022 0.03314 1.01399 D14 2.98041 0.00085 0.00306 0.04581 0.04877 3.02918 D15 -1.18579 0.00003 0.00162 0.00396 0.00557 -1.18022 D16 -3.00423 0.00040 0.00068 0.01466 0.01491 -2.98932 D17 -1.03738 -0.00007 0.00048 -0.00045 -0.00006 -1.03744 D18 1.19788 -0.00021 0.00037 0.01064 0.01187 1.20975 D19 1.16762 0.00053 -0.00020 0.00674 0.00618 1.17380 D20 3.13447 0.00005 -0.00040 -0.00837 -0.00879 3.12568 D21 -0.91345 -0.00009 -0.00052 0.00273 0.00314 -0.91031 D22 -0.90629 0.00192 -0.00102 0.01971 0.01830 -0.88798 D23 1.06056 0.00145 -0.00122 0.00460 0.00334 1.06390 D24 -2.98736 0.00131 -0.00133 0.01570 0.01527 -2.97209 D25 -3.03899 0.00170 0.00219 0.04401 0.04609 -2.99289 D26 -0.11105 0.00105 -0.00049 0.02390 0.02329 -0.08777 D27 0.60804 0.00079 0.00482 0.03206 0.03691 0.64494 D28 -2.74722 0.00014 0.00214 0.01196 0.01410 -2.73312 D29 -1.14759 0.00036 0.00057 0.01251 0.01285 -1.13474 D30 1.78034 -0.00029 -0.00211 -0.00759 -0.00995 1.77038 D31 -0.58331 -0.00050 -0.00463 -0.02730 -0.03194 -0.61525 D32 1.53236 -0.00113 -0.00614 -0.06762 -0.07368 1.45868 D33 -2.75350 -0.00027 -0.00564 -0.05394 -0.05964 -2.81314 D34 3.04764 -0.00165 -0.00204 -0.04222 -0.04425 3.00340 D35 -1.11987 -0.00228 -0.00355 -0.08254 -0.08599 -1.20586 D36 0.87745 -0.00142 -0.00306 -0.06885 -0.07194 0.80550 D37 1.14351 0.00036 -0.00046 0.00429 0.00390 1.14741 D38 -3.02400 -0.00027 -0.00197 -0.03604 -0.03784 -3.06185 D39 -1.02669 0.00059 -0.00148 -0.02235 -0.02380 -1.05048 D40 0.96391 0.00089 -0.00110 -0.00510 -0.00608 0.95782 D41 2.94456 -0.00055 -0.00116 -0.02961 -0.03008 2.91448 D42 -1.25534 0.00073 -0.00112 -0.01729 -0.01889 -1.27422 D43 3.08353 0.00026 -0.00013 -0.00082 -0.00115 3.08238 D44 -1.21900 -0.00117 -0.00019 -0.02533 -0.02515 -1.24415 D45 0.86429 0.00011 -0.00015 -0.01301 -0.01396 0.85034 D46 -1.12345 -0.00181 0.00111 -0.01790 -0.01697 -1.14042 D47 0.85720 -0.00324 0.00105 -0.04242 -0.04096 0.81624 D48 2.94049 -0.00197 0.00109 -0.03010 -0.02977 2.91072 D49 0.02369 -0.00008 0.00017 -0.00298 -0.00276 0.02093 D50 2.92226 0.00008 -0.00266 -0.01025 -0.01258 2.90968 D51 -2.90169 0.00007 0.00287 0.01339 0.01593 -2.88576 D52 -0.00312 0.00023 0.00004 0.00612 0.00611 0.00299 D53 -0.00151 0.00003 -0.00006 0.00089 0.00086 -0.00065 D54 -2.08799 0.00093 0.00128 0.03808 0.03913 -2.04886 D55 2.15564 0.00100 0.00078 0.03927 0.04002 2.19566 D56 -2.16325 -0.00082 -0.00094 -0.03544 -0.03633 -2.19957 D57 2.03346 0.00009 0.00039 0.00175 0.00195 2.03541 D58 -0.00610 0.00016 -0.00011 0.00294 0.00284 -0.00326 D59 2.08585 -0.00098 -0.00144 -0.03781 -0.03901 2.04683 D60 -0.00063 -0.00008 -0.00010 -0.00062 -0.00074 -0.00137 D61 -2.04019 0.00000 -0.00060 0.00056 0.00015 -2.04004 D62 1.87637 -0.00081 -0.00037 -0.01895 -0.01911 1.85726 D63 -0.10059 -0.00011 -0.00072 -0.00361 -0.00441 -0.10500 D64 -2.72118 0.00033 0.00408 0.02002 0.02449 -2.69669 D65 -1.25024 -0.00036 -0.00146 -0.02733 -0.02868 -1.27892 D66 3.05598 0.00034 -0.00181 -0.01198 -0.01397 3.04201 D67 0.43540 0.00078 0.00298 0.01165 0.01492 0.45032 D68 0.13995 0.00012 0.00040 -0.00273 -0.00216 0.13778 D69 -3.01507 -0.00028 0.00138 0.00476 0.00640 -3.00867 D70 0.04019 -0.00026 0.00025 0.00361 0.00391 0.04411 D71 -1.87018 0.00383 0.00071 0.06486 0.06564 -1.80454 D72 1.76234 0.00385 0.00427 0.08060 0.08453 1.84687 D73 1.93671 -0.00411 0.00031 -0.05394 -0.05369 1.88302 D74 0.02634 -0.00002 0.00077 0.00731 0.00804 0.03438 D75 -2.62433 0.00000 0.00434 0.02304 0.02693 -2.59740 D76 -1.77413 -0.00382 -0.00457 -0.07482 -0.07882 -1.85296 D77 2.59868 0.00026 -0.00411 -0.01357 -0.01709 2.58159 D78 -0.05199 0.00028 -0.00055 0.00217 0.00179 -0.05019 D79 -1.91065 0.00127 0.00039 0.01530 0.01527 -1.89538 D80 1.21845 0.00061 0.00191 0.02422 0.02579 1.24425 D81 0.05671 0.00017 -0.00058 -0.00856 -0.00898 0.04773 D82 -3.09738 -0.00050 0.00094 0.00036 0.00154 -3.09583 D83 2.74772 -0.00040 -0.00398 -0.02627 -0.03046 2.71726 D84 -0.40637 -0.00107 -0.00246 -0.01735 -0.01994 -0.42630 D85 -0.12370 -0.00026 0.00010 0.00653 0.00643 -0.11727 D86 3.02894 0.00034 -0.00127 -0.00136 -0.00287 3.02606 Item Value Threshold Converged? Maximum Force 0.009868 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.169715 0.001800 NO RMS Displacement 0.039839 0.001200 NO Predicted change in Energy=-3.002154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370686 -0.895315 0.619210 2 6 0 0.556966 1.686287 0.500483 3 6 0 1.901925 1.409987 0.376240 4 6 0 2.321318 0.092693 0.449447 5 1 0 1.667295 -1.925819 0.554613 6 1 0 0.200994 2.680827 0.309824 7 1 0 2.577250 2.162037 0.013258 8 1 0 3.318719 -0.163436 0.145100 9 6 0 0.190647 -0.614224 1.546826 10 1 0 -0.631059 -1.291112 1.363652 11 1 0 0.538731 -0.823777 2.551931 12 6 0 -0.275305 0.866092 1.477479 13 1 0 -0.137924 1.321934 2.452343 14 1 0 -1.330689 0.940751 1.256346 15 6 0 -0.751629 -1.546928 -1.037524 16 6 0 0.412607 -0.653656 -1.272643 17 6 0 -0.062217 0.640712 -1.359613 18 6 0 -1.524274 0.607014 -1.135310 19 8 0 -1.858137 -0.723131 -0.857034 20 1 0 1.240960 -1.036103 -1.824398 21 1 0 0.360327 1.421266 -1.948132 22 8 0 -0.824585 -2.734552 -0.988758 23 8 0 -2.345002 1.469192 -1.158870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709410 0.000000 3 C 2.378164 1.378656 0.000000 4 C 1.381549 2.378042 1.384382 0.000000 5 H 1.074285 3.779294 3.348801 2.124428 0.000000 6 H 3.775273 1.073395 2.124291 3.348687 4.840573 7 H 3.342211 2.131965 1.073964 2.130245 4.222754 8 H 2.134305 3.342911 2.129881 1.073796 2.449672 9 C 1.527081 2.553698 2.897616 2.498746 2.210261 10 H 2.172058 3.319845 3.832353 3.386328 2.517901 11 H 2.105393 3.241788 3.403179 2.904818 2.545080 12 C 2.558998 1.523127 2.499777 2.897835 3.524223 13 H 3.248457 2.103659 2.911862 3.401543 4.172301 14 H 3.327838 2.165731 3.382981 3.835028 4.206847 15 C 2.770124 3.812029 4.217040 3.787141 2.920556 16 C 2.134344 2.939413 3.032410 2.676903 2.555681 17 C 2.885885 2.221840 2.731818 3.042082 3.639032 18 C 3.703529 2.858708 3.829934 4.191009 4.411031 19 O 3.554468 3.671630 4.495467 4.454246 3.983450 20 H 2.451095 3.644767 3.356045 2.758935 2.575470 21 H 3.602585 2.470753 2.789150 3.370308 4.378912 22 O 3.284444 4.865217 5.145317 4.467488 3.040643 23 O 4.749610 3.349926 4.516244 5.124058 5.528169 6 7 8 9 10 6 H 0.000000 7 H 2.450242 0.000000 8 H 4.223408 2.444378 0.000000 9 C 3.519609 3.969299 3.457294 0.000000 10 H 4.192752 4.903167 4.284538 1.080246 0.000000 11 H 4.174129 4.417635 3.735936 1.084117 1.731709 12 C 2.209874 3.458394 3.968901 1.553467 2.189303 13 H 2.559657 3.745274 4.413397 2.162551 2.873402 14 H 2.503961 4.278877 4.906230 2.194719 2.341412 15 C 4.538364 5.093329 4.458742 2.904598 2.417773 16 C 3.696994 3.777215 3.270443 2.828468 2.906139 17 C 2.649221 3.341556 3.787024 3.175878 3.386990 18 C 3.060338 4.534292 5.068296 3.409726 3.262748 19 O 4.145903 5.362300 5.302581 3.160368 2.599956 20 H 4.410442 3.923104 2.992917 3.556163 3.705827 21 H 2.590415 3.051318 3.955374 4.048055 4.394059 22 O 5.662549 6.045916 5.006320 3.457698 2.766732 23 O 3.179186 5.107101 6.036850 4.253344 4.113393 11 12 13 14 15 11 H 0.000000 12 C 2.161657 0.000000 13 H 2.252078 1.084908 0.000000 14 H 2.878686 1.080883 1.731588 0.000000 15 C 3.882289 3.517782 4.559186 3.433030 0.000000 16 C 3.830433 3.216525 4.252242 3.460780 1.486156 17 C 4.219721 2.853997 3.873088 2.922719 2.316203 18 C 4.460818 2.907527 3.912075 2.422576 2.290416 19 O 4.168471 3.237428 4.253634 2.741000 1.391250 20 H 4.437394 4.101195 5.074660 4.473513 2.202391 21 H 5.032158 3.528039 4.429707 3.655012 3.297852 22 O 4.248079 4.398713 5.363558 4.336414 1.190862 23 O 5.229117 3.405541 4.234825 2.672330 3.413289 16 17 18 19 20 16 C 0.000000 17 C 1.381452 0.000000 18 C 2.315093 1.479547 0.000000 19 O 2.309510 2.310407 1.399352 0.000000 20 H 1.066240 2.173937 3.289559 3.261618 0.000000 21 H 2.182733 1.064971 2.208033 3.272693 2.613329 22 O 2.437491 3.480107 3.417178 2.265258 2.801697 23 O 3.481930 2.436757 1.190588 2.265926 4.424766 21 22 23 21 H 0.000000 22 O 4.426651 0.000000 23 O 2.818517 4.473485 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255646 1.383569 0.140455 2 6 0 -1.451300 -1.316974 0.042037 3 6 0 -2.361704 -0.561297 -0.665642 4 6 0 -2.271465 0.818873 -0.606477 5 1 0 -1.099490 2.445521 0.096151 6 1 0 -1.420903 -2.380336 -0.101193 7 1 0 -2.980414 -1.020607 -1.413727 8 1 0 -2.823280 1.416404 -1.307544 9 6 0 -0.877133 0.724384 1.464910 10 1 0 0.103022 1.032646 1.798379 11 1 0 -1.579968 1.097872 2.201007 12 6 0 -0.989204 -0.823955 1.407070 13 1 0 -1.741875 -1.146865 2.118575 14 1 0 -0.066870 -1.300822 1.707416 15 6 0 1.481234 1.107792 -0.186693 16 6 0 0.361247 0.707957 -1.077997 17 6 0 0.329891 -0.672522 -1.119262 18 6 0 1.391823 -1.180589 -0.223033 19 8 0 1.983122 -0.062019 0.374757 20 1 0 0.110772 1.346788 -1.894101 21 1 0 0.014135 -1.264227 -1.946515 22 8 0 1.929531 2.181557 0.066711 23 8 0 1.754648 -2.288262 0.019701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176260 0.8994462 0.6831918 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6269051017 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.002693 -0.008353 0.002715 Ang= -1.05 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.605476012 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014055084 -0.004807293 -0.007025650 2 6 -0.013645587 -0.007399987 -0.007735061 3 6 0.010067106 -0.006078710 -0.001013158 4 6 0.004837235 0.011646853 -0.003052351 5 1 -0.000649756 -0.000287966 -0.001097036 6 1 -0.000783580 -0.000120121 -0.001764831 7 1 -0.000504204 -0.000014282 0.001081829 8 1 -0.000294207 -0.000263236 0.001137582 9 6 0.001104909 -0.001954686 0.001121744 10 1 0.001463429 0.000070612 -0.000262952 11 1 0.000268495 0.000113644 0.000111244 12 6 -0.000132077 0.002593260 0.001412144 13 1 0.000275949 -0.000044969 0.000125382 14 1 0.001460125 0.000761536 -0.000307437 15 6 0.000089671 -0.000203298 -0.003651999 16 6 0.012500988 -0.013776088 0.010722464 17 6 0.001288581 0.021035110 0.012303280 18 6 0.000147471 -0.001443119 -0.003848600 19 8 0.000020145 0.001015621 0.001818243 20 1 -0.001261765 -0.000394932 -0.000730194 21 1 -0.001768953 -0.001325199 -0.002124993 22 8 0.000193746 -0.000408614 0.001480052 23 8 -0.000622639 0.001285867 0.001300299 ------------------------------------------------------------------- Cartesian Forces: Max 0.021035110 RMS 0.005405387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012292086 RMS 0.002020451 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.65D-03 DEPred=-3.00D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 3.2778D+00 1.0849D+00 Trust test= 1.22D+00 RLast= 3.62D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00542 0.00961 0.00999 0.01215 0.01322 Eigenvalues --- 0.01679 0.02143 0.02746 0.02899 0.03342 Eigenvalues --- 0.03359 0.03808 0.03936 0.04066 0.04440 Eigenvalues --- 0.04747 0.04961 0.05047 0.05587 0.06937 Eigenvalues --- 0.07191 0.07269 0.07874 0.08366 0.08507 Eigenvalues --- 0.09634 0.09745 0.11264 0.11575 0.12217 Eigenvalues --- 0.13959 0.14685 0.15527 0.16494 0.17321 Eigenvalues --- 0.18430 0.20136 0.23876 0.24990 0.25030 Eigenvalues --- 0.28278 0.30445 0.30848 0.31860 0.34587 Eigenvalues --- 0.35316 0.35325 0.35328 0.36669 0.36685 Eigenvalues --- 0.36875 0.36919 0.37152 0.37845 0.38542 Eigenvalues --- 0.40580 0.45746 0.50251 0.53795 0.58641 Eigenvalues --- 0.77243 1.10181 1.12171 RFO step: Lambda=-4.70910973D-03 EMin= 5.42216068D-03 Quartic linear search produced a step of 0.42983. Iteration 1 RMS(Cart)= 0.04626355 RMS(Int)= 0.00119627 Iteration 2 RMS(Cart)= 0.00113639 RMS(Int)= 0.00052533 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00052533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61075 0.00878 -0.00177 0.02279 0.02104 2.63179 R2 2.03010 0.00016 -0.00074 -0.00042 -0.00116 2.02895 R3 2.88577 -0.00116 0.00749 0.00409 0.01151 2.89728 R4 4.03332 -0.01067 -0.02283 -0.08197 -0.10508 3.92825 R5 2.60528 0.00817 -0.00128 0.02089 0.01979 2.62508 R6 2.02842 0.00046 -0.00150 -0.00024 -0.00174 2.02668 R7 2.87829 -0.00117 0.00525 0.00400 0.00939 2.88768 R8 4.19867 -0.01173 -0.03146 -0.12064 -0.15201 4.04666 R9 2.61610 -0.00532 0.00011 -0.01851 -0.01819 2.59791 R10 2.02950 -0.00069 0.00070 -0.00135 -0.00064 2.02886 R11 2.02918 -0.00053 0.00062 -0.00092 -0.00029 2.02889 R12 2.04137 -0.00111 0.00170 -0.00514 -0.00344 2.03793 R13 2.04868 0.00017 -0.00068 0.00012 -0.00055 2.04813 R14 2.93563 0.00194 0.00626 0.01328 0.01963 2.95526 R15 2.05018 0.00013 -0.00106 -0.00033 -0.00139 2.04879 R16 2.04257 -0.00131 0.00074 -0.00662 -0.00588 2.03669 R17 2.80843 -0.00057 -0.00197 0.00186 -0.00007 2.80836 R18 2.62908 0.00194 -0.00256 0.00212 -0.00065 2.62844 R19 2.25040 0.00046 0.00016 0.00116 0.00133 2.25173 R20 2.61057 0.01229 -0.00693 0.02751 0.02051 2.63107 R21 2.01490 -0.00046 0.00139 -0.00025 0.00115 2.01605 R22 2.79594 -0.00061 -0.00396 -0.00021 -0.00406 2.79187 R23 2.01250 -0.00050 0.00199 -0.00005 0.00194 2.01445 R24 2.64439 0.00087 0.00118 0.00133 0.00234 2.64673 R25 2.24989 0.00133 -0.00091 0.00209 0.00118 2.25107 A1 2.08132 0.00051 0.00425 0.00618 0.01074 2.09206 A2 2.06544 -0.00044 -0.00060 -0.00442 -0.00566 2.05978 A3 1.69006 -0.00108 0.00775 0.00156 0.00944 1.69950 A4 2.01136 -0.00022 -0.00149 -0.00533 -0.00655 2.00480 A5 1.75102 -0.00063 -0.01210 -0.01932 -0.03173 1.71929 A6 1.74235 0.00205 0.00014 0.02491 0.02537 1.76772 A7 2.08657 0.00020 0.00289 0.00217 0.00561 2.09218 A8 2.07482 -0.00044 0.00183 -0.00362 -0.00306 2.07176 A9 1.67309 -0.00057 0.01144 0.01219 0.02366 1.69675 A10 2.01713 0.00004 -0.00257 -0.00349 -0.00553 2.01159 A11 1.76695 -0.00119 -0.01878 -0.03569 -0.05487 1.71208 A12 1.70250 0.00221 0.00291 0.03402 0.03725 1.73974 A13 2.07313 -0.00005 -0.00367 -0.00938 -0.01335 2.05978 A14 2.09852 -0.00028 0.00776 0.00956 0.01733 2.11585 A15 2.08713 0.00040 -0.00590 -0.00143 -0.00718 2.07995 A16 2.06978 -0.00037 -0.00237 -0.00710 -0.00985 2.05992 A17 2.09831 -0.00013 0.00756 0.00935 0.01707 2.11538 A18 2.08676 0.00060 -0.00637 -0.00157 -0.00769 2.07907 A19 1.94922 -0.00073 0.01158 0.00172 0.01335 1.96257 A20 1.85405 -0.00005 -0.00683 -0.00419 -0.01144 1.84261 A21 1.96066 0.00020 -0.00320 -0.00839 -0.01194 1.94872 A22 1.85493 0.00011 0.00393 0.00642 0.01054 1.86546 A23 1.94054 0.00015 0.00403 0.00768 0.01190 1.95244 A24 1.89851 0.00033 -0.00993 -0.00314 -0.01362 1.88489 A25 1.95830 0.00011 -0.00672 -0.01100 -0.01784 1.94045 A26 1.85556 0.00012 -0.00522 -0.00156 -0.00734 1.84822 A27 1.94454 -0.00082 0.01377 0.00280 0.01656 1.96110 A28 1.89894 0.00027 -0.00858 -0.00343 -0.01270 1.88624 A29 1.94746 0.00023 0.00478 0.00819 0.01323 1.96069 A30 1.85298 0.00011 0.00168 0.00525 0.00711 1.86009 A31 1.86259 -0.00011 -0.00123 -0.00148 -0.00396 1.85863 A32 2.28352 0.00010 0.00034 0.00021 -0.00119 2.28234 A33 2.13706 0.00001 0.00093 0.00076 0.00000 2.13705 A34 1.71466 0.00035 -0.02371 -0.01989 -0.04379 1.67086 A35 1.89249 -0.00043 0.00244 0.00071 0.00291 1.89540 A36 1.64019 0.00053 0.02804 0.03754 0.06564 1.70583 A37 1.87955 -0.00132 0.00265 -0.00536 -0.00264 1.87691 A38 2.06563 0.00022 -0.00150 -0.00640 -0.00711 2.05852 A39 2.17794 0.00083 -0.00752 -0.00215 -0.01131 2.16663 A40 1.86757 -0.00048 -0.00032 -0.00062 -0.00112 1.86645 A41 1.73066 0.00039 -0.02301 -0.01897 -0.04231 1.68835 A42 1.57796 0.00102 0.02800 0.05177 0.07986 1.65781 A43 1.88469 -0.00097 -0.00067 -0.00321 -0.00409 1.88061 A44 2.19586 0.00057 -0.00441 -0.00555 -0.01183 2.18403 A45 2.08581 -0.00009 0.00091 -0.01079 -0.00915 2.07666 A46 1.86248 -0.00002 0.00080 -0.00107 -0.00143 1.86105 A47 2.29389 -0.00014 -0.00004 0.00017 -0.00164 2.29225 A48 2.12682 0.00016 -0.00074 0.00071 -0.00172 2.12510 A49 1.92548 0.00233 -0.00141 0.00134 -0.00013 1.92535 D1 3.00915 -0.00020 -0.01574 -0.02403 -0.03959 2.96956 D2 0.12212 -0.00075 -0.00951 -0.02680 -0.03627 0.08585 D3 -0.67303 -0.00058 -0.01198 -0.03275 -0.04457 -0.71761 D4 2.72312 -0.00114 -0.00576 -0.03552 -0.04126 2.68186 D5 1.16078 0.00106 -0.00741 -0.00393 -0.01091 1.14986 D6 -1.72625 0.00051 -0.00119 -0.00670 -0.00760 -1.73385 D7 2.81753 0.00043 0.02326 0.03781 0.06108 2.87862 D8 -1.45045 0.00016 0.02998 0.04392 0.07378 -1.37667 D9 0.62333 0.00065 0.01141 0.03277 0.04399 0.66733 D10 -0.84353 0.00028 0.02863 0.03292 0.06159 -0.78194 D11 1.17167 0.00002 0.03535 0.03903 0.07429 1.24596 D12 -3.03773 0.00050 0.01678 0.02788 0.04451 -2.99323 D13 1.01399 0.00061 0.01425 0.02250 0.03660 1.05058 D14 3.02918 0.00034 0.02096 0.02861 0.04930 3.07848 D15 -1.18022 0.00083 0.00239 0.01746 0.01951 -1.16071 D16 -2.98932 0.00076 0.00641 0.01272 0.01851 -2.97081 D17 -1.03744 -0.00066 -0.00003 -0.00124 -0.00143 -1.03888 D18 1.20975 0.00037 0.00510 0.01477 0.02094 1.23070 D19 1.17380 0.00070 0.00265 0.01066 0.01262 1.18642 D20 3.12568 -0.00072 -0.00378 -0.00329 -0.00732 3.11836 D21 -0.91031 0.00031 0.00135 0.01271 0.01506 -0.89525 D22 -0.88798 0.00051 0.00787 0.01452 0.02176 -0.86622 D23 1.06390 -0.00092 0.00143 0.00057 0.00182 1.06572 D24 -2.97209 0.00011 0.00656 0.01657 0.02419 -2.94790 D25 -2.99289 0.00045 0.01981 0.03281 0.05245 -2.94044 D26 -0.08777 0.00082 0.01001 0.02661 0.03652 -0.05125 D27 0.64494 0.00088 0.01586 0.04472 0.06057 0.70551 D28 -2.73312 0.00124 0.00606 0.03851 0.04463 -2.68849 D29 -1.13474 -0.00126 0.00552 -0.00120 0.00378 -1.13097 D30 1.77038 -0.00089 -0.00428 -0.00740 -0.01216 1.75823 D31 -0.61525 -0.00095 -0.01373 -0.03930 -0.05292 -0.66817 D32 1.45868 -0.00049 -0.03167 -0.05059 -0.08224 1.37643 D33 -2.81314 -0.00070 -0.02563 -0.04382 -0.06955 -2.88270 D34 3.00340 -0.00059 -0.01902 -0.02943 -0.04824 2.95516 D35 -1.20586 -0.00013 -0.03696 -0.04073 -0.07756 -1.28342 D36 0.80550 -0.00034 -0.03092 -0.03396 -0.06487 0.74063 D37 1.14741 -0.00043 0.00168 -0.00595 -0.00378 1.14363 D38 -3.06185 0.00003 -0.01627 -0.01725 -0.03310 -3.09495 D39 -1.05048 -0.00018 -0.01023 -0.01048 -0.02041 -1.07089 D40 0.95782 0.00084 -0.00261 0.01049 0.00830 0.96612 D41 2.91448 -0.00020 -0.01293 -0.00068 -0.01263 2.90185 D42 -1.27422 -0.00005 -0.00812 -0.00374 -0.01262 -1.28684 D43 3.08238 0.00059 -0.00050 0.00769 0.00740 3.08978 D44 -1.24415 -0.00045 -0.01081 -0.00348 -0.01353 -1.25768 D45 0.85034 -0.00031 -0.00600 -0.00654 -0.01352 0.83682 D46 -1.14042 0.00098 -0.00729 0.00495 -0.00257 -1.14299 D47 0.81624 -0.00006 -0.01761 -0.00623 -0.02350 0.79274 D48 2.91072 0.00009 -0.01280 -0.00928 -0.02349 2.88723 D49 0.02093 -0.00015 -0.00118 -0.00668 -0.00778 0.01316 D50 2.90968 0.00029 -0.00541 -0.00229 -0.00731 2.90238 D51 -2.88576 -0.00042 0.00685 -0.00205 0.00440 -2.88137 D52 0.00299 0.00002 0.00262 0.00234 0.00487 0.00785 D53 -0.00065 0.00010 0.00037 0.00111 0.00153 0.00088 D54 -2.04886 -0.00028 0.01682 0.01175 0.02844 -2.02041 D55 2.19566 -0.00072 0.01720 0.00269 0.01997 2.21563 D56 -2.19957 0.00080 -0.01561 -0.00072 -0.01634 -2.21592 D57 2.03541 0.00042 0.00084 0.00992 0.01057 2.04598 D58 -0.00326 -0.00002 0.00122 0.00086 0.00210 -0.00116 D59 2.04683 0.00037 -0.01677 -0.01105 -0.02768 2.01915 D60 -0.00137 -0.00001 -0.00032 -0.00041 -0.00077 -0.00214 D61 -2.04004 -0.00045 0.00006 -0.00947 -0.00924 -2.04928 D62 1.85726 -0.00087 -0.00821 -0.04508 -0.05285 1.80441 D63 -0.10500 -0.00017 -0.00189 -0.03625 -0.03814 -0.14313 D64 -2.69669 0.00000 0.01053 -0.01436 -0.00337 -2.70006 D65 -1.27892 0.00025 -0.01233 0.06336 0.05124 -1.22768 D66 3.04201 0.00096 -0.00600 0.07219 0.06595 3.10796 D67 0.45032 0.00112 0.00641 0.09408 0.10071 0.55103 D68 0.13778 0.00081 -0.00093 0.06673 0.06603 0.20381 D69 -3.00867 -0.00020 0.00275 -0.03049 -0.02735 -3.03601 D70 0.04411 0.00006 0.00168 -0.00369 -0.00205 0.04205 D71 -1.80454 0.00021 0.02822 0.01929 0.04759 -1.75695 D72 1.84687 0.00129 0.03633 0.06170 0.09745 1.94432 D73 1.88302 -0.00030 -0.02308 -0.02831 -0.05154 1.83148 D74 0.03438 -0.00014 0.00346 -0.00532 -0.00189 0.03249 D75 -2.59740 0.00094 0.01157 0.03709 0.04797 -2.54943 D76 -1.85296 -0.00079 -0.03388 -0.05378 -0.08706 -1.94002 D77 2.58159 -0.00063 -0.00735 -0.03079 -0.03742 2.54416 D78 -0.05019 0.00045 0.00077 0.01162 0.01244 -0.03775 D79 -1.89538 0.00113 0.00656 0.05429 0.06020 -1.83518 D80 1.24425 -0.00003 0.01109 -0.05487 -0.04423 1.20002 D81 0.04773 0.00048 -0.00386 0.04485 0.04104 0.08877 D82 -3.09583 -0.00068 0.00066 -0.06431 -0.06339 3.12397 D83 2.71726 -0.00027 -0.01309 0.00720 -0.00627 2.71099 D84 -0.42630 -0.00143 -0.00857 -0.10196 -0.11069 -0.53700 D85 -0.11727 -0.00081 0.00276 -0.06976 -0.06738 -0.18465 D86 3.02606 0.00022 -0.00124 0.02660 0.02480 3.05086 Item Value Threshold Converged? Maximum Force 0.012292 0.000450 NO RMS Force 0.002020 0.000300 NO Maximum Displacement 0.192575 0.001800 NO RMS Displacement 0.046448 0.001200 NO Predicted change in Energy=-3.250795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342083 -0.899765 0.583953 2 6 0 0.527189 1.651936 0.456667 3 6 0 1.891207 1.399531 0.382978 4 6 0 2.310961 0.092481 0.456346 5 1 0 1.618238 -1.932582 0.484961 6 1 0 0.150934 2.627808 0.219385 7 1 0 2.579156 2.152015 0.046581 8 1 0 3.320835 -0.148146 0.182560 9 6 0 0.160261 -0.635667 1.524257 10 1 0 -0.653729 -1.325197 1.366255 11 1 0 0.537442 -0.817699 2.523893 12 6 0 -0.314445 0.852573 1.450521 13 1 0 -0.143057 1.308670 2.419042 14 1 0 -1.370799 0.936344 1.253825 15 6 0 -0.714976 -1.525029 -1.004914 16 6 0 0.448534 -0.640805 -1.274988 17 6 0 -0.027629 0.664727 -1.360800 18 6 0 -1.481979 0.631593 -1.102983 19 8 0 -1.797520 -0.688031 -0.755594 20 1 0 1.243341 -1.028645 -1.871665 21 1 0 0.366415 1.420653 -2.000847 22 8 0 -0.781749 -2.708848 -0.886852 23 8 0 -2.293110 1.502822 -1.058111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.681684 0.000000 3 C 2.372486 1.389130 0.000000 4 C 1.392681 2.369334 1.374757 0.000000 5 H 1.073672 3.746993 3.344830 2.140459 0.000000 6 H 3.741059 1.072473 2.136347 3.339125 4.797986 7 H 3.336538 2.151469 1.073625 2.116960 4.218943 8 H 2.154416 3.334649 2.116437 1.073641 2.484853 9 C 1.533174 2.550982 2.905292 2.509212 2.210842 10 H 2.185465 3.329450 3.855863 3.409859 2.511460 11 H 2.101797 3.220656 3.366349 2.872029 2.562875 12 C 2.562365 1.528095 2.510719 2.908416 3.524863 13 H 3.232704 2.101898 2.879590 3.369495 4.165158 14 H 3.343614 2.179425 3.407873 3.860497 4.213814 15 C 2.673376 3.711104 4.155897 3.729331 2.798163 16 C 2.078738 2.874278 2.998855 2.646481 2.476756 17 C 2.847071 2.141399 2.694927 3.016370 3.586326 18 C 3.628517 2.740504 3.765128 4.136248 4.325264 19 O 3.419988 3.514156 4.388732 4.354034 3.841261 20 H 2.460979 3.622087 3.376268 2.795777 2.551732 21 H 3.607972 2.473604 2.829852 3.403395 4.357808 22 O 3.153840 4.747083 5.063195 4.383661 2.871306 23 O 4.656547 3.204820 4.426727 5.047783 5.429707 6 7 8 9 10 6 H 0.000000 7 H 2.480424 0.000000 8 H 4.213734 2.420603 0.000000 9 C 3.514690 3.975645 3.468005 0.000000 10 H 4.193930 4.927890 4.310887 1.078424 0.000000 11 H 4.163132 4.373200 3.698300 1.083823 1.736827 12 C 2.209917 3.468793 3.977992 1.563854 2.205651 13 H 2.581675 3.708132 4.372952 2.161732 2.882083 14 H 2.499358 4.305513 4.933068 2.210994 2.375162 15 C 4.415287 5.047534 4.426473 2.820232 2.380363 16 C 3.606321 3.753125 3.258416 2.814055 2.942711 17 C 2.526372 3.314827 3.775571 3.170155 3.433458 18 C 2.898265 4.486201 5.032657 3.347431 3.257632 19 O 3.967600 5.278697 5.231554 3.005556 2.493287 20 H 4.351494 3.947236 3.051410 3.586054 3.764432 21 H 2.536353 3.102109 3.994621 4.086235 4.462933 22 O 5.529336 5.982891 4.952982 3.316461 2.647144 23 O 2.978412 5.037933 5.981750 4.154611 4.069744 11 12 13 14 15 11 H 0.000000 12 C 2.160474 0.000000 13 H 2.235065 1.084173 0.000000 14 H 2.886368 1.077771 1.733121 0.000000 15 C 3.810688 3.441304 4.481117 3.404462 0.000000 16 C 3.804037 3.200112 4.218565 3.491743 1.486118 17 C 4.196157 2.832150 3.836038 2.951973 2.322527 18 C 4.396901 2.816443 3.828290 2.379029 2.291054 19 O 4.027890 3.072444 4.099070 2.618864 1.390909 20 H 4.456874 4.123421 5.078908 4.523671 2.198331 21 H 5.051014 3.563457 4.450564 3.720935 3.292162 22 O 4.117025 4.285487 5.241880 4.268126 1.191564 23 O 5.121288 3.260548 4.092800 2.552764 3.414853 16 17 18 19 20 16 C 0.000000 17 C 1.392304 0.000000 18 C 2.318504 1.477397 0.000000 19 O 2.305810 2.308407 1.400591 0.000000 20 H 1.066846 2.178040 3.282473 3.257064 0.000000 21 H 2.187058 1.065999 2.201212 3.267999 2.604755 22 O 2.437427 3.489174 3.419881 2.265550 2.809614 23 O 3.486945 2.434425 1.191212 2.266488 4.424554 21 22 23 21 H 0.000000 22 O 4.428549 0.000000 23 O 2.822867 4.477913 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197585 1.369401 0.139700 2 6 0 -1.363671 -1.305642 0.050311 3 6 0 -2.343758 -0.570147 -0.604028 4 6 0 -2.264462 0.801340 -0.552138 5 1 0 -1.015404 2.425088 0.068233 6 1 0 -1.285287 -2.361603 -0.119981 7 1 0 -3.001063 -1.029713 -1.317764 8 1 0 -2.867200 1.385280 -1.221785 9 6 0 -0.780888 0.731870 1.470317 10 1 0 0.191535 1.062774 1.798791 11 1 0 -1.497934 1.088084 2.200817 12 6 0 -0.878452 -0.828072 1.418363 13 1 0 -1.635754 -1.141541 2.128055 14 1 0 0.039981 -1.306155 1.717540 15 6 0 1.437779 1.112281 -0.228659 16 6 0 0.318776 0.709671 -1.119886 17 6 0 0.291526 -0.681880 -1.156682 18 6 0 1.356169 -1.177105 -0.260028 19 8 0 1.903970 -0.053011 0.370831 20 1 0 0.094505 1.335172 -1.954518 21 1 0 0.015000 -1.267916 -2.003115 22 8 0 1.846385 2.191502 0.068238 23 8 0 1.688273 -2.283464 0.030944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2149538 0.9442130 0.7106995 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.1535355673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.65D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.001310 -0.009906 -0.002299 Ang= 1.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610062930 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025943732 -0.009146104 -0.022514422 2 6 -0.027714871 -0.009154720 -0.023124068 3 6 0.018367726 -0.014216826 0.000102864 4 6 0.007518191 0.021964691 -0.001691257 5 1 0.001908041 -0.000281656 0.002042489 6 1 0.000941499 0.002306174 0.002040533 7 1 -0.001978840 0.001668826 0.001840762 8 1 -0.000681257 -0.002434648 0.001939159 9 6 0.005932295 0.004803337 0.003538752 10 1 0.001936062 0.000089796 -0.000687839 11 1 -0.000702809 -0.000978093 0.000427343 12 6 0.009148454 -0.001098193 0.003960723 13 1 -0.000648022 0.000437150 0.000469764 14 1 0.000974818 0.000701410 -0.001567024 15 6 0.002683168 0.000623272 0.004406115 16 6 0.015622327 -0.024808486 0.019920151 17 6 -0.000073334 0.031207861 0.020876439 18 6 0.000338466 -0.000455724 0.005345177 19 8 -0.003111978 0.000616803 -0.007336597 20 1 -0.000187854 -0.000203800 -0.000662068 21 1 -0.000831216 -0.001071826 -0.002002158 22 8 -0.001399485 -0.001080255 -0.003390341 23 8 -0.002097650 0.000511011 -0.003934498 ------------------------------------------------------------------- Cartesian Forces: Max 0.031207861 RMS 0.009911987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021590284 RMS 0.003682521 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.59D-03 DEPred=-3.25D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 3.2778D+00 1.4094D+00 Trust test= 1.41D+00 RLast= 4.70D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00551 0.01021 0.01244 0.01262 Eigenvalues --- 0.02159 0.02607 0.02871 0.02928 0.03132 Eigenvalues --- 0.03365 0.03825 0.03963 0.04134 0.04529 Eigenvalues --- 0.04883 0.05114 0.05545 0.05691 0.06852 Eigenvalues --- 0.07176 0.07339 0.07682 0.08207 0.08477 Eigenvalues --- 0.09111 0.09763 0.11340 0.11394 0.12163 Eigenvalues --- 0.14394 0.14701 0.15373 0.17067 0.17641 Eigenvalues --- 0.18942 0.20003 0.24762 0.24804 0.25628 Eigenvalues --- 0.28280 0.30798 0.31618 0.33255 0.35217 Eigenvalues --- 0.35324 0.35326 0.35845 0.36584 0.36686 Eigenvalues --- 0.36876 0.36892 0.37108 0.37860 0.38951 Eigenvalues --- 0.44955 0.45923 0.52072 0.53479 0.62080 Eigenvalues --- 0.79445 1.10194 1.12169 RFO step: Lambda=-1.26335551D-02 EMin= 1.74618767D-03 Quartic linear search produced a step of 0.78962. Iteration 1 RMS(Cart)= 0.07311899 RMS(Int)= 0.01897944 Iteration 2 RMS(Cart)= 0.03114238 RMS(Int)= 0.00176264 Iteration 3 RMS(Cart)= 0.00009583 RMS(Int)= 0.00176023 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00176023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63179 0.01355 0.01661 0.04485 0.06206 2.69385 R2 2.02895 0.00057 -0.00091 -0.00074 -0.00166 2.02729 R3 2.89728 -0.00349 0.00909 0.00651 0.01494 2.91222 R4 3.92825 -0.01825 -0.08297 -0.21665 -0.30096 3.62728 R5 2.62508 0.01388 0.01563 0.04237 0.05864 2.68372 R6 2.02668 0.00132 -0.00138 -0.00070 -0.00207 2.02461 R7 2.88768 -0.00362 0.00741 0.00327 0.01155 2.89923 R8 4.04666 -0.01902 -0.12003 -0.29554 -0.41528 3.63138 R9 2.59791 -0.01010 -0.01436 -0.04628 -0.05924 2.53867 R10 2.02886 -0.00068 -0.00051 -0.00305 -0.00355 2.02531 R11 2.02889 -0.00059 -0.00023 -0.00222 -0.00245 2.02643 R12 2.03793 -0.00142 -0.00272 -0.00207 -0.00478 2.03314 R13 2.04813 0.00031 -0.00044 -0.00026 -0.00070 2.04743 R14 2.95526 -0.00122 0.01550 0.02655 0.04234 2.99760 R15 2.04879 0.00050 -0.00110 -0.00173 -0.00283 2.04596 R16 2.03669 -0.00061 -0.00464 -0.00638 -0.01103 2.02567 R17 2.80836 0.00008 -0.00006 -0.00500 -0.00486 2.80350 R18 2.62844 0.00279 -0.00051 0.00032 -0.00080 2.62763 R19 2.25173 0.00082 0.00105 0.00099 0.00204 2.25377 R20 2.63107 0.02159 0.01619 0.05054 0.06585 2.69693 R21 2.01605 0.00030 0.00090 -0.00051 0.00040 2.01644 R22 2.79187 0.00146 -0.00321 -0.01192 -0.01486 2.77701 R23 2.01445 0.00013 0.00153 0.00127 0.00281 2.01725 R24 2.64673 0.00019 0.00185 0.00163 0.00279 2.64952 R25 2.25107 0.00165 0.00093 0.00003 0.00096 2.25202 A1 2.09206 0.00032 0.00848 0.00955 0.01912 2.11118 A2 2.05978 -0.00277 -0.00447 -0.01065 -0.01851 2.04127 A3 1.69950 -0.00101 0.00745 0.01282 0.02099 1.72049 A4 2.00480 0.00080 -0.00517 -0.01040 -0.01378 1.99103 A5 1.71929 -0.00008 -0.02506 -0.02409 -0.05035 1.66893 A6 1.76772 0.00436 0.02003 0.03369 0.05527 1.82300 A7 2.09218 0.00038 0.00443 0.00256 0.00918 2.10137 A8 2.07176 -0.00342 -0.00242 -0.00756 -0.01647 2.05529 A9 1.69675 -0.00096 0.01869 0.03056 0.04934 1.74609 A10 2.01159 0.00154 -0.00437 -0.00897 -0.01022 2.00138 A11 1.71208 -0.00001 -0.04333 -0.05452 -0.09916 1.61292 A12 1.73974 0.00416 0.02941 0.05245 0.08368 1.82342 A13 2.05978 0.00043 -0.01054 -0.01742 -0.02942 2.03036 A14 2.11585 -0.00261 0.01368 0.01748 0.03152 2.14737 A15 2.07995 0.00236 -0.00567 -0.00287 -0.00756 2.07239 A16 2.05992 -0.00018 -0.00778 -0.01419 -0.02338 2.03654 A17 2.11538 -0.00236 0.01348 0.01684 0.03099 2.14636 A18 2.07907 0.00272 -0.00607 -0.00283 -0.00793 2.07114 A19 1.96257 -0.00164 0.01054 -0.00056 0.01081 1.97338 A20 1.84261 0.00030 -0.00904 -0.00265 -0.01209 1.83052 A21 1.94872 0.00103 -0.00943 -0.01621 -0.02774 1.92099 A22 1.86546 -0.00012 0.00832 0.01427 0.02253 1.88799 A23 1.95244 -0.00005 0.00940 0.00808 0.01906 1.97150 A24 1.88489 0.00054 -0.01075 -0.00216 -0.01415 1.87075 A25 1.94045 0.00163 -0.01409 -0.02424 -0.03870 1.90176 A26 1.84822 0.00017 -0.00580 0.00284 -0.00375 1.84447 A27 1.96110 -0.00205 0.01307 0.00343 0.01658 1.97768 A28 1.88624 0.00021 -0.01003 -0.00054 -0.01236 1.87388 A29 1.96069 -0.00021 0.01045 0.00925 0.02102 1.98170 A30 1.86009 0.00030 0.00561 0.01041 0.01611 1.87620 A31 1.85863 0.00144 -0.00313 -0.00172 -0.00639 1.85224 A32 2.28234 0.00023 -0.00094 0.00162 -0.00214 2.28020 A33 2.13705 -0.00128 0.00000 -0.00035 -0.00290 2.13416 A34 1.67086 0.00588 -0.03458 -0.04573 -0.08024 1.59063 A35 1.89540 -0.00123 0.00230 0.00218 0.00330 1.89870 A36 1.70583 -0.00161 0.05183 0.08178 0.13329 1.83912 A37 1.87691 -0.00306 -0.00209 -0.00435 -0.00662 1.87029 A38 2.05852 -0.00048 -0.00561 -0.01016 -0.01388 2.04464 A39 2.16663 0.00197 -0.00893 -0.01687 -0.03118 2.13545 A40 1.86645 -0.00057 -0.00088 0.00547 0.00409 1.87054 A41 1.68835 0.00548 -0.03341 -0.04458 -0.07863 1.60972 A42 1.65781 -0.00127 0.06306 0.10350 0.16711 1.82493 A43 1.88061 -0.00233 -0.00323 -0.00729 -0.01112 1.86948 A44 2.18403 0.00148 -0.00934 -0.02108 -0.03917 2.14487 A45 2.07666 -0.00091 -0.00723 -0.01504 -0.02151 2.05515 A46 1.86105 0.00104 -0.00113 0.00237 -0.00026 1.86079 A47 2.29225 -0.00003 -0.00129 -0.00273 -0.00690 2.28535 A48 2.12510 -0.00061 -0.00136 -0.00017 -0.00401 2.12109 A49 1.92535 0.00347 -0.00010 0.00818 0.00707 1.93242 D1 2.96956 0.00109 -0.03126 -0.03737 -0.06757 2.90199 D2 0.08585 -0.00008 -0.02864 -0.03600 -0.06456 0.02129 D3 -0.71761 -0.00195 -0.03520 -0.06341 -0.09759 -0.81520 D4 2.68186 -0.00312 -0.03258 -0.06204 -0.09458 2.58728 D5 1.14986 0.00173 -0.00862 -0.01948 -0.02619 1.12367 D6 -1.73385 0.00056 -0.00600 -0.01811 -0.02318 -1.75703 D7 2.87862 0.00161 0.04823 0.05838 0.10612 2.98474 D8 -1.37667 0.00081 0.05826 0.07360 0.13144 -1.24523 D9 0.66733 0.00216 0.03474 0.06109 0.09448 0.76180 D10 -0.78194 -0.00136 0.04864 0.03977 0.08843 -0.69350 D11 1.24596 -0.00216 0.05866 0.05499 0.11375 1.35971 D12 -2.99323 -0.00081 0.03514 0.04248 0.07679 -2.91644 D13 1.05058 0.00114 0.02890 0.02657 0.05465 1.10523 D14 3.07848 0.00033 0.03893 0.04180 0.07996 -3.12474 D15 -1.16071 0.00169 0.01541 0.02929 0.04300 -1.11770 D16 -2.97081 0.00066 0.01461 0.02504 0.03789 -2.93292 D17 -1.03888 -0.00060 -0.00113 0.00267 0.00084 -1.03803 D18 1.23070 0.00021 0.01654 0.02953 0.04949 1.28019 D19 1.18642 0.00060 0.00996 0.01772 0.02541 1.21182 D20 3.11836 -0.00065 -0.00578 -0.00466 -0.01164 3.10671 D21 -0.89525 0.00015 0.01189 0.02221 0.03700 -0.85825 D22 -0.86622 -0.00141 0.01718 0.02680 0.04193 -0.82429 D23 1.06572 -0.00266 0.00144 0.00443 0.00488 1.07060 D24 -2.94790 -0.00186 0.01910 0.03129 0.05353 -2.89437 D25 -2.94044 -0.00109 0.04142 0.04989 0.09024 -2.85019 D26 -0.05125 0.00006 0.02884 0.03668 0.06524 0.01400 D27 0.70551 0.00174 0.04782 0.08288 0.12986 0.83537 D28 -2.68849 0.00289 0.03524 0.06967 0.10486 -2.58363 D29 -1.13097 -0.00161 0.00298 0.00502 0.00566 -1.12530 D30 1.75823 -0.00045 -0.00960 -0.00818 -0.01934 1.73889 D31 -0.66817 -0.00193 -0.04179 -0.07347 -0.11399 -0.78217 D32 1.37643 -0.00073 -0.06494 -0.08503 -0.14968 1.22676 D33 -2.88270 -0.00133 -0.05492 -0.06908 -0.12378 -3.00648 D34 2.95516 0.00101 -0.03809 -0.04520 -0.08224 2.87292 D35 -1.28342 0.00221 -0.06125 -0.05676 -0.11792 -1.40135 D36 0.74063 0.00161 -0.05123 -0.04081 -0.09202 0.64861 D37 1.14363 -0.00161 -0.00298 -0.00793 -0.00872 1.13492 D38 -3.09495 -0.00041 -0.02614 -0.01949 -0.04440 -3.13935 D39 -1.07089 -0.00101 -0.01612 -0.00354 -0.01850 -1.08939 D40 0.96612 0.00067 0.00655 0.01457 0.02348 0.98960 D41 2.90185 0.00007 -0.00997 -0.00848 -0.01544 2.88641 D42 -1.28684 -0.00017 -0.00996 -0.01203 -0.02525 -1.31209 D43 3.08978 0.00083 0.00584 0.01182 0.01961 3.10939 D44 -1.25768 0.00023 -0.01068 -0.01122 -0.01931 -1.27699 D45 0.83682 -0.00001 -0.01067 -0.01478 -0.02912 0.80770 D46 -1.14299 0.00347 -0.00203 0.00100 -0.00180 -1.14480 D47 0.79274 0.00287 -0.01856 -0.02204 -0.04072 0.75201 D48 2.88723 0.00263 -0.01855 -0.02560 -0.05053 2.83670 D49 0.01316 -0.00009 -0.00614 -0.00858 -0.01460 -0.00144 D50 2.90238 0.00029 -0.00577 -0.00689 -0.01140 2.89097 D51 -2.88137 -0.00048 0.00347 0.00125 0.00326 -2.87811 D52 0.00785 -0.00010 0.00384 0.00295 0.00645 0.01430 D53 0.00088 0.00008 0.00121 0.00281 0.00427 0.00515 D54 -2.02041 -0.00115 0.02246 0.01303 0.03573 -1.98468 D55 2.21563 -0.00153 0.01577 -0.00476 0.01154 2.22718 D56 -2.21592 0.00150 -0.01291 0.01010 -0.00292 -2.21883 D57 2.04598 0.00027 0.00835 0.02032 0.02855 2.07453 D58 -0.00116 -0.00011 0.00166 0.00253 0.00436 0.00319 D59 2.01915 0.00134 -0.02186 -0.01061 -0.03262 1.98653 D60 -0.00214 0.00011 -0.00061 -0.00039 -0.00116 -0.00330 D61 -2.04928 -0.00027 -0.00729 -0.01817 -0.02535 -2.07463 D62 1.80441 0.00207 -0.04173 -0.01682 -0.05727 1.74714 D63 -0.14313 0.00188 -0.03011 -0.00079 -0.03090 -0.17404 D64 -2.70006 0.00343 -0.00266 0.04946 0.04808 -2.65198 D65 -1.22768 -0.00200 0.04046 -0.01196 0.02915 -1.19852 D66 3.10796 -0.00219 0.05208 0.00407 0.05553 -3.11970 D67 0.55103 -0.00064 0.07952 0.05433 0.13451 0.68554 D68 0.20381 -0.00204 0.05214 0.01207 0.06494 0.26875 D69 -3.03601 0.00171 -0.02159 0.00787 -0.01244 -3.04845 D70 0.04205 -0.00008 -0.00162 -0.00642 -0.00860 0.03346 D71 -1.75695 -0.00509 0.03758 0.04411 0.08140 -1.67555 D72 1.94432 -0.00144 0.07695 0.12571 0.19889 2.14321 D73 1.83148 0.00479 -0.04069 -0.05893 -0.09993 1.73156 D74 0.03249 -0.00022 -0.00150 -0.00841 -0.00993 0.02255 D75 -2.54943 0.00343 0.03788 0.07320 0.10756 -2.44187 D76 -1.94002 0.00193 -0.06875 -0.10987 -0.17607 -2.11609 D77 2.54416 -0.00308 -0.02955 -0.05934 -0.08608 2.45809 D78 -0.03775 0.00057 0.00982 0.02226 0.03142 -0.00634 D79 -1.83518 -0.00233 0.04753 0.02790 0.07345 -1.76173 D80 1.20002 0.00205 -0.03492 0.02219 -0.01385 1.18617 D81 0.08877 -0.00140 0.03240 0.01487 0.04727 0.13603 D82 3.12397 0.00298 -0.05005 0.00916 -0.04003 3.08394 D83 2.71099 -0.00385 -0.00495 -0.06332 -0.07004 2.64094 D84 -0.53700 0.00053 -0.08741 -0.06903 -0.15734 -0.69434 D85 -0.18465 0.00216 -0.05320 -0.01736 -0.07184 -0.25648 D86 3.05086 -0.00173 0.01958 -0.01211 0.00567 3.05652 Item Value Threshold Converged? Maximum Force 0.021590 0.000450 NO RMS Force 0.003683 0.000300 NO Maximum Displacement 0.355332 0.001800 NO RMS Displacement 0.089672 0.001200 NO Predicted change in Energy=-1.197356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281784 -0.905252 0.500872 2 6 0 0.465394 1.573120 0.353571 3 6 0 1.871234 1.374150 0.383377 4 6 0 2.291314 0.100303 0.458149 5 1 0 1.524431 -1.938043 0.341650 6 1 0 0.057123 2.509781 0.031351 7 1 0 2.574793 2.133297 0.105278 8 1 0 3.321028 -0.114862 0.250034 9 6 0 0.109982 -0.677755 1.475579 10 1 0 -0.687424 -1.388925 1.349387 11 1 0 0.536496 -0.819678 2.461385 12 6 0 -0.384015 0.827241 1.390854 13 1 0 -0.161436 1.294426 2.341847 14 1 0 -1.438494 0.923006 1.223672 15 6 0 -0.640807 -1.480857 -0.902891 16 6 0 0.520510 -0.620670 -1.238054 17 6 0 0.041722 0.721503 -1.316147 18 6 0 -1.393156 0.687813 -1.000687 19 8 0 -1.679295 -0.616707 -0.573904 20 1 0 1.234441 -1.013246 -1.927109 21 1 0 0.370885 1.412009 -2.060712 22 8 0 -0.708857 -2.657333 -0.719385 23 8 0 -2.190047 1.567418 -0.893650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.613525 0.000000 3 C 2.357314 1.420163 0.000000 4 C 1.425523 2.348214 1.343407 0.000000 5 H 1.072794 3.667419 3.330561 2.180949 0.000000 6 H 3.658236 1.071376 2.169004 3.313510 4.693870 7 H 3.325830 2.196591 1.071746 2.082773 4.211288 8 H 2.201398 3.318832 2.082508 1.072343 2.561278 9 C 1.541080 2.540011 2.916372 2.529574 2.207892 10 H 2.198112 3.330818 3.887736 3.447461 2.491860 11 H 2.099140 3.189579 3.303411 2.817570 2.592303 12 C 2.562905 1.534205 2.529875 2.925023 3.519913 13 H 3.211021 2.103290 2.823776 3.315151 4.158340 14 H 3.356319 2.191920 3.444405 3.895424 4.212184 15 C 2.449127 3.482692 4.014461 3.598586 2.538927 16 C 1.919475 2.710908 2.903929 2.555906 2.288841 17 C 2.735989 1.921642 2.580977 2.931668 3.466972 18 C 3.456564 2.464141 3.611500 4.006081 4.148410 19 O 3.163287 3.202380 4.181645 4.164729 3.584414 20 H 2.430842 3.533018 3.382826 2.836622 2.467105 21 H 3.572274 2.421497 2.868109 3.428305 4.280754 22 O 2.919155 4.519605 4.911803 4.241717 2.575023 23 O 4.484684 2.933762 4.261708 4.905342 5.254671 6 7 8 9 10 6 H 0.000000 7 H 2.546737 0.000000 8 H 4.194002 2.373193 0.000000 9 C 3.499853 3.981838 3.482761 0.000000 10 H 4.182282 4.959427 4.347356 1.075892 0.000000 11 H 4.149718 4.292547 3.624977 1.083453 1.748875 12 C 2.207666 3.480378 3.989533 1.586261 2.237224 13 H 2.619780 3.632203 4.299922 2.171079 2.908954 14 H 2.485227 4.338442 4.967715 2.241355 2.434120 15 C 4.157536 4.941517 4.346413 2.620262 2.254635 16 C 3.409669 3.689032 3.211409 2.745104 2.957054 17 C 2.239180 3.229560 3.729112 3.123510 3.477158 18 C 2.547151 4.365455 4.942886 3.202513 3.214615 19 O 3.627176 5.110878 5.092539 2.721326 2.297646 20 H 4.199210 3.978426 3.146568 3.599340 3.817083 21 H 2.383334 3.173165 4.046508 4.115888 4.538064 22 O 5.277253 5.866222 4.862500 3.067098 2.426754 23 O 2.606424 4.901201 5.874523 3.993016 4.003630 11 12 13 14 15 11 H 0.000000 12 C 2.169267 0.000000 13 H 2.229536 1.082678 0.000000 14 H 2.910235 1.071936 1.737569 0.000000 15 C 3.625128 3.264127 4.296547 3.307133 0.000000 16 C 3.704822 3.134608 4.116836 3.504387 1.483547 17 C 4.109718 2.742314 3.708158 2.946578 2.342437 18 C 4.240523 2.599476 3.613537 2.237218 2.297547 19 O 3.763496 2.760980 3.802358 2.379071 1.390484 20 H 4.447862 4.125005 5.049535 4.563011 2.187290 21 H 5.045514 3.581219 4.436183 3.781554 3.276086 22 O 3.878811 4.086672 5.028639 4.138438 1.192645 23 O 4.938474 3.004758 3.828606 2.337338 3.419387 16 17 18 19 20 16 C 0.000000 17 C 1.427152 0.000000 18 C 2.330363 1.469532 0.000000 19 O 2.297880 2.302961 1.402067 0.000000 20 H 1.067057 2.192078 3.264372 3.237015 0.000000 21 H 2.197939 1.067485 2.181731 3.244923 2.577875 22 O 2.434822 3.512268 3.425989 2.264303 2.817451 23 O 3.500495 2.423813 1.191720 2.265724 4.410780 21 22 23 21 H 0.000000 22 O 4.418659 0.000000 23 O 2.818609 4.480269 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084657 1.331546 0.132328 2 6 0 -1.170077 -1.279710 0.064812 3 6 0 -2.300802 -0.599109 -0.459696 4 6 0 -2.256897 0.743159 -0.426035 5 1 0 -0.874389 2.375198 0.000174 6 1 0 -1.006613 -2.314013 -0.161774 7 1 0 -3.033400 -1.075338 -1.080296 8 1 0 -2.965369 1.295875 -1.011264 9 6 0 -0.581684 0.753232 1.469302 10 1 0 0.383233 1.132803 1.756366 11 1 0 -1.306423 1.081582 2.204701 12 6 0 -0.637016 -0.831621 1.431870 13 1 0 -1.380555 -1.146128 2.153276 14 1 0 0.289803 -1.298862 1.699710 15 6 0 1.318438 1.130032 -0.295161 16 6 0 0.189734 0.717202 -1.164936 17 6 0 0.173687 -0.709719 -1.185034 18 6 0 1.262685 -1.166787 -0.310563 19 8 0 1.764901 -0.027117 0.333427 20 1 0 0.008789 1.302642 -2.038508 21 1 0 -0.024697 -1.274839 -2.068666 22 8 0 1.695527 2.215087 0.025562 23 8 0 1.593218 -2.264005 0.016631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235920 1.0452359 0.7672392 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 851.8464119705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 0.003977 -0.026914 -0.007612 Ang= 3.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.620572836 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034203592 -0.011000612 -0.051344629 2 6 -0.039828748 -0.007030792 -0.053989596 3 6 0.026612373 -0.013481359 0.002206045 4 6 0.014730435 0.023822070 0.002567531 5 1 0.008618529 -0.001396755 0.010759417 6 1 0.005117324 0.011096186 0.014504084 7 1 -0.004046047 0.006009245 0.004216057 8 1 -0.000252917 -0.006828223 0.004560018 9 6 0.012475167 0.017948215 0.011358534 10 1 0.003044944 0.001367791 0.002495234 11 1 -0.002088810 -0.002299160 0.000974740 12 6 0.024879492 -0.009326199 0.012399025 13 1 -0.001411067 0.001000647 0.000951384 14 1 0.000388222 0.000003365 0.000857918 15 6 -0.003376145 0.000438548 -0.005002218 16 6 0.014628982 -0.036945932 0.039859174 17 6 -0.000062894 0.035296996 0.040502854 18 6 -0.010859015 -0.007137901 -0.001796602 19 8 -0.010053214 0.000177900 -0.018170841 20 1 0.002394010 -0.000541550 -0.000563170 21 1 0.001238489 0.000556278 -0.001095747 22 8 -0.003377559 -0.002466544 -0.007324662 23 8 -0.004567960 0.000737785 -0.008924549 ------------------------------------------------------------------- Cartesian Forces: Max 0.053989596 RMS 0.016693339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036572157 RMS 0.008247758 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.05D-02 DEPred=-1.20D-02 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 9.01D-01 DXNew= 3.2778D+00 2.7017D+00 Trust test= 8.78D-01 RLast= 9.01D-01 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.00690 0.01072 0.01322 0.01359 Eigenvalues --- 0.02189 0.02334 0.02858 0.03000 0.03356 Eigenvalues --- 0.03463 0.03900 0.03916 0.04285 0.04614 Eigenvalues --- 0.04831 0.05265 0.05736 0.05919 0.06545 Eigenvalues --- 0.06988 0.07222 0.07347 0.07419 0.08048 Eigenvalues --- 0.08280 0.09519 0.10900 0.11165 0.12088 Eigenvalues --- 0.13870 0.15131 0.15152 0.16799 0.17847 Eigenvalues --- 0.18913 0.19670 0.24378 0.24477 0.25704 Eigenvalues --- 0.28206 0.30704 0.31173 0.33141 0.35284 Eigenvalues --- 0.35324 0.35325 0.35812 0.36668 0.36686 Eigenvalues --- 0.36864 0.36876 0.37572 0.37841 0.39523 Eigenvalues --- 0.45562 0.48093 0.52436 0.53617 0.63466 Eigenvalues --- 0.71613 1.10209 1.12172 RFO step: Lambda=-2.58067307D-02 EMin= 5.72436474D-03 Quartic linear search produced a step of -0.03955. Iteration 1 RMS(Cart)= 0.02870555 RMS(Int)= 0.00616037 Iteration 2 RMS(Cart)= 0.01015556 RMS(Int)= 0.00025185 Iteration 3 RMS(Cart)= 0.00001460 RMS(Int)= 0.00025153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69385 0.01776 -0.00245 0.08274 0.08044 2.77429 R2 2.02729 0.00170 0.00007 0.00077 0.00083 2.02812 R3 2.91222 -0.00140 -0.00059 -0.00310 -0.00374 2.90848 R4 3.62728 -0.01558 0.01190 -0.22905 -0.21716 3.41012 R5 2.68372 0.01996 -0.00232 0.07812 0.07574 2.75946 R6 2.02461 0.00339 0.00008 0.00197 0.00205 2.02666 R7 2.89923 -0.00116 -0.00046 0.00258 0.00235 2.90158 R8 3.63138 -0.01282 0.01643 -0.29553 -0.27933 3.35205 R9 2.53867 -0.00877 0.00234 -0.06432 -0.06186 2.47681 R10 2.02531 0.00051 0.00014 -0.00514 -0.00500 2.02031 R11 2.02643 0.00024 0.00010 -0.00408 -0.00398 2.02245 R12 2.03314 -0.00345 0.00019 -0.00258 -0.00239 2.03075 R13 2.04743 0.00037 0.00003 0.00120 0.00123 2.04866 R14 2.99760 -0.00702 -0.00167 0.01920 0.01779 3.01539 R15 2.04596 0.00098 0.00011 -0.00078 -0.00067 2.04529 R16 2.02567 -0.00052 0.00044 -0.00873 -0.00830 2.01737 R17 2.80350 0.00819 0.00019 0.00508 0.00534 2.80884 R18 2.62763 0.00172 0.00003 0.00465 0.00436 2.63200 R19 2.25377 0.00150 -0.00008 0.00003 -0.00005 2.25372 R20 2.69693 0.03657 -0.00260 0.10027 0.09765 2.79458 R21 2.01644 0.00216 -0.00002 -0.00653 -0.00654 2.00990 R22 2.77701 0.01409 0.00059 0.00014 0.00086 2.77788 R23 2.01725 0.00151 -0.00011 -0.00422 -0.00433 2.01292 R24 2.64952 -0.00442 -0.00011 -0.00591 -0.00631 2.64322 R25 2.25202 0.00280 -0.00004 0.00106 0.00102 2.25304 A1 2.11118 -0.00138 -0.00076 -0.00283 -0.00375 2.10743 A2 2.04127 -0.00963 0.00073 -0.00594 -0.00551 2.03576 A3 1.72049 -0.00174 -0.00083 -0.00978 -0.01028 1.71021 A4 1.99103 0.00402 0.00054 -0.00961 -0.00920 1.98183 A5 1.66893 0.00077 0.00199 0.00318 0.00511 1.67404 A6 1.82300 0.01443 -0.00219 0.04150 0.03911 1.86210 A7 2.10137 -0.00060 -0.00036 -0.01029 -0.01089 2.09048 A8 2.05529 -0.01131 0.00065 -0.00977 -0.00965 2.04564 A9 1.74609 -0.00331 -0.00195 0.00107 -0.00093 1.74516 A10 2.00138 0.00523 0.00040 -0.00485 -0.00488 1.99649 A11 1.61292 0.00412 0.00392 -0.00969 -0.00576 1.60715 A12 1.82342 0.01321 -0.00331 0.05672 0.05342 1.87685 A13 2.03036 0.00066 0.00116 -0.01232 -0.01120 2.01917 A14 2.14737 -0.00648 -0.00125 0.00795 0.00672 2.15409 A15 2.07239 0.00645 0.00030 0.00667 0.00696 2.07935 A16 2.03654 0.00017 0.00092 -0.01348 -0.01241 2.02414 A17 2.14636 -0.00645 -0.00123 0.00856 0.00722 2.15358 A18 2.07114 0.00678 0.00031 0.00849 0.00868 2.07982 A19 1.97338 -0.00064 -0.00043 -0.01071 -0.01113 1.96225 A20 1.83052 0.00005 0.00048 0.00505 0.00571 1.83623 A21 1.92099 0.00243 0.00110 -0.01073 -0.01005 1.91093 A22 1.88799 -0.00118 -0.00089 0.00566 0.00471 1.89270 A23 1.97150 -0.00187 -0.00075 -0.00086 -0.00158 1.96991 A24 1.87075 0.00138 0.00056 0.01400 0.01457 1.88532 A25 1.90176 0.00412 0.00153 -0.01614 -0.01475 1.88701 A26 1.84447 -0.00065 0.00015 0.01053 0.01079 1.85526 A27 1.97768 -0.00131 -0.00066 -0.00665 -0.00748 1.97020 A28 1.87388 0.00065 0.00049 0.01507 0.01556 1.88944 A29 1.98170 -0.00264 -0.00083 -0.00412 -0.00508 1.97662 A30 1.87620 -0.00006 -0.00064 0.00435 0.00374 1.87994 A31 1.85224 0.00851 0.00025 0.00421 0.00447 1.85671 A32 2.28020 -0.00188 0.00008 -0.00256 -0.00252 2.27768 A33 2.13416 -0.00477 0.00011 -0.00648 -0.00648 2.12768 A34 1.59063 0.02896 0.00317 0.03744 0.04075 1.63138 A35 1.89870 -0.00364 -0.00013 -0.00566 -0.00596 1.89274 A36 1.83912 -0.01119 -0.00527 0.01197 0.00682 1.84594 A37 1.87029 -0.00870 0.00026 -0.01635 -0.01602 1.85428 A38 2.04464 -0.00707 0.00055 -0.00682 -0.00707 2.03757 A39 2.13545 0.00769 0.00123 -0.00572 -0.00439 2.13106 A40 1.87054 -0.00148 -0.00016 0.00777 0.00746 1.87800 A41 1.60972 0.02819 0.00311 0.04031 0.04342 1.65313 A42 1.82493 -0.01133 -0.00661 0.03193 0.02596 1.85088 A43 1.86948 -0.00702 0.00044 -0.01631 -0.01624 1.85324 A44 2.14487 0.00648 0.00155 -0.02003 -0.01904 2.12583 A45 2.05515 -0.00802 0.00085 -0.01687 -0.01779 2.03737 A46 1.86079 0.00643 0.00001 0.00808 0.00811 1.86890 A47 2.28535 -0.00193 0.00027 -0.01433 -0.01419 2.27117 A48 2.12109 -0.00260 0.00016 0.00050 0.00044 2.12153 A49 1.93242 0.00226 -0.00028 0.01018 0.00966 1.94208 D1 2.90199 0.00483 0.00267 -0.00076 0.00195 2.90394 D2 0.02129 0.00155 0.00255 -0.01751 -0.01493 0.00636 D3 -0.81520 -0.00708 0.00386 -0.03832 -0.03439 -0.84959 D4 2.58728 -0.01036 0.00374 -0.05507 -0.05127 2.53602 D5 1.12367 0.00541 0.00104 0.00252 0.00344 1.12712 D6 -1.75703 0.00214 0.00092 -0.01423 -0.01343 -1.77046 D7 2.98474 0.00634 -0.00420 0.01755 0.01335 2.99809 D8 -1.24523 0.00461 -0.00520 0.02190 0.01670 -1.22853 D9 0.76180 0.00737 -0.00374 0.03585 0.03192 0.79372 D10 -0.69350 -0.00614 -0.00350 -0.01533 -0.01874 -0.71224 D11 1.35971 -0.00787 -0.00450 -0.01098 -0.01538 1.34433 D12 -2.91644 -0.00512 -0.00304 0.00296 -0.00017 -2.91661 D13 1.10523 0.00370 -0.00216 0.00632 0.00400 1.10923 D14 -3.12474 0.00198 -0.00316 0.01067 0.00736 -3.11738 D15 -1.11770 0.00473 -0.00170 0.02462 0.02257 -1.09513 D16 -2.93292 -0.00281 -0.00150 -0.00321 -0.00473 -2.93765 D17 -1.03803 -0.00197 -0.00003 -0.00770 -0.00772 -1.04575 D18 1.28019 -0.00282 -0.00196 -0.01023 -0.01248 1.26771 D19 1.21182 -0.00119 -0.00100 0.00103 0.00011 1.21193 D20 3.10671 -0.00036 0.00046 -0.00346 -0.00288 3.10384 D21 -0.85825 -0.00121 -0.00146 -0.00599 -0.00764 -0.86589 D22 -0.82429 -0.00917 -0.00166 0.00020 -0.00182 -0.82612 D23 1.07060 -0.00834 -0.00019 -0.00429 -0.00481 1.06579 D24 -2.89437 -0.00919 -0.00212 -0.00682 -0.00957 -2.90394 D25 -2.85019 -0.00624 -0.00357 0.00196 -0.00146 -2.85165 D26 0.01400 -0.00254 -0.00258 0.01227 0.00980 0.02379 D27 0.83537 0.00559 -0.00514 0.05316 0.04791 0.88328 D28 -2.58363 0.00929 -0.00415 0.06347 0.05916 -2.52446 D29 -1.12530 -0.00355 -0.00022 -0.01169 -0.01175 -1.13705 D30 1.73889 0.00015 0.00076 -0.00138 -0.00050 1.73839 D31 -0.78217 -0.00588 0.00451 -0.04958 -0.04479 -0.82696 D32 1.22676 -0.00351 0.00592 -0.03436 -0.02833 1.19842 D33 -3.00648 -0.00470 0.00490 -0.02602 -0.02105 -3.02753 D34 2.87292 0.00670 0.00325 0.00030 0.00370 2.87662 D35 -1.40135 0.00907 0.00466 0.01552 0.02016 -1.38118 D36 0.64861 0.00788 0.00364 0.02386 0.02744 0.67605 D37 1.13492 -0.00655 0.00034 -0.01578 -0.01530 1.11962 D38 -3.13935 -0.00419 0.00176 -0.00057 0.00116 -3.13818 D39 -1.08939 -0.00537 0.00073 0.00778 0.00844 -1.08095 D40 0.98960 0.00152 -0.00093 0.02448 0.02343 1.01303 D41 2.88641 0.00345 0.00061 0.02207 0.02269 2.90910 D42 -1.31209 0.00188 0.00100 0.02336 0.02478 -1.28730 D43 3.10939 0.00135 -0.00078 0.01181 0.01078 3.12016 D44 -1.27699 0.00328 0.00076 0.00939 0.01004 -1.26695 D45 0.80770 0.00171 0.00115 0.01069 0.01213 0.81983 D46 -1.14480 0.01040 0.00007 0.01362 0.01359 -1.13120 D47 0.75201 0.01233 0.00161 0.01121 0.01285 0.76486 D48 2.83670 0.01076 0.00200 0.01250 0.01495 2.85165 D49 -0.00144 0.00006 0.00058 -0.00675 -0.00620 -0.00764 D50 2.89097 0.00117 0.00045 0.00945 0.00987 2.90084 D51 -2.87811 -0.00136 -0.00013 -0.01698 -0.01706 -2.89517 D52 0.01430 -0.00025 -0.00026 -0.00078 -0.00100 0.01331 D53 0.00515 0.00002 -0.00017 0.00604 0.00583 0.01098 D54 -1.98468 -0.00161 -0.00141 -0.00602 -0.00734 -1.99202 D55 2.22718 -0.00040 -0.00046 -0.01904 -0.01940 2.20778 D56 -2.21883 0.00036 0.00012 0.02978 0.02982 -2.18902 D57 2.07453 -0.00126 -0.00113 0.01772 0.01664 2.09117 D58 0.00319 -0.00005 -0.00017 0.00471 0.00459 0.00778 D59 1.98653 0.00201 0.00129 0.01411 0.01524 2.00176 D60 -0.00330 0.00039 0.00005 0.00205 0.00206 -0.00123 D61 -2.07463 0.00160 0.00100 -0.01097 -0.00999 -2.08462 D62 1.74714 0.00841 0.00227 -0.00269 -0.00077 1.74636 D63 -0.17404 0.00369 0.00122 -0.00710 -0.00566 -0.17970 D64 -2.65198 0.01014 -0.00190 0.03009 0.02794 -2.62405 D65 -1.19852 -0.00218 -0.00115 0.02612 0.02466 -1.17386 D66 -3.11970 -0.00691 -0.00220 0.02171 0.01978 -3.09992 D67 0.68554 -0.00046 -0.00532 0.05890 0.05338 0.73892 D68 0.26875 -0.00393 -0.00257 0.03263 0.02982 0.29857 D69 -3.04845 0.00579 0.00049 0.00722 0.00747 -3.04098 D70 0.03346 -0.00032 0.00034 -0.00700 -0.00682 0.02663 D71 -1.67555 -0.02845 -0.00322 -0.04850 -0.05154 -1.72709 D72 2.14321 -0.01280 -0.00787 0.03022 0.02222 2.16543 D73 1.73156 0.02733 0.00395 0.02645 0.03025 1.76181 D74 0.02255 -0.00080 0.00039 -0.01505 -0.01446 0.00809 D75 -2.44187 0.01486 -0.00425 0.06367 0.05930 -2.38257 D76 -2.11609 0.01306 0.00696 -0.01399 -0.00724 -2.12333 D77 2.45809 -0.01508 0.00340 -0.05550 -0.05196 2.40613 D78 -0.00634 0.00058 -0.00124 0.02323 0.02180 0.01546 D79 -1.76173 -0.00926 -0.00290 0.01296 0.01039 -1.75135 D80 1.18617 0.00203 0.00055 -0.02086 -0.02003 1.16614 D81 0.13603 -0.00231 -0.00187 0.03244 0.03021 0.16625 D82 3.08394 0.00897 0.00158 -0.00139 -0.00020 3.08374 D83 2.64094 -0.01048 0.00277 -0.04298 -0.03976 2.60119 D84 -0.69434 0.00080 0.00622 -0.07680 -0.07017 -0.76451 D85 -0.25648 0.00419 0.00284 -0.04206 -0.03928 -0.29576 D86 3.05652 -0.00575 -0.00022 -0.01001 -0.00994 3.04658 Item Value Threshold Converged? Maximum Force 0.036572 0.000450 NO RMS Force 0.008248 0.000300 NO Maximum Displacement 0.144745 0.001800 NO RMS Displacement 0.032533 0.001200 NO Predicted change in Energy=-1.556817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251456 -0.909076 0.471411 2 6 0 0.430711 1.538788 0.312404 3 6 0 1.879526 1.360073 0.348491 4 6 0 2.297343 0.120076 0.423961 5 1 0 1.491944 -1.943359 0.315669 6 1 0 0.017306 2.473391 -0.012842 7 1 0 2.574358 2.128323 0.083958 8 1 0 3.327735 -0.095739 0.231286 9 6 0 0.111183 -0.688152 1.481261 10 1 0 -0.684617 -1.400647 1.363443 11 1 0 0.562057 -0.835635 2.456066 12 6 0 -0.391989 0.823581 1.393722 13 1 0 -0.155949 1.314207 2.329132 14 1 0 -1.444764 0.909044 1.238748 15 6 0 -0.640795 -1.477418 -0.902231 16 6 0 0.552105 -0.631709 -1.168834 17 6 0 0.063433 0.762251 -1.239551 18 6 0 -1.386227 0.700645 -1.003839 19 8 0 -1.680664 -0.603754 -0.593599 20 1 0 1.266970 -1.015604 -1.856455 21 1 0 0.398144 1.436872 -1.992871 22 8 0 -0.733154 -2.653670 -0.728353 23 8 0 -2.188509 1.578253 -0.916507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.586686 0.000000 3 C 2.357673 1.460241 0.000000 4 C 1.468090 2.347233 1.310671 0.000000 5 H 1.073234 3.640271 3.326253 2.217693 0.000000 6 H 3.633003 1.072461 2.199523 3.305671 4.667993 7 H 3.335564 2.234941 1.069101 2.055577 4.219468 8 H 2.242792 3.327312 2.056802 1.070237 2.605946 9 C 1.539099 2.535269 2.933502 2.559378 2.200148 10 H 2.187633 3.314953 3.902119 3.476681 2.475840 11 H 2.102265 3.201628 3.316434 2.837966 2.583223 12 C 2.560014 1.535449 2.557364 2.944124 3.516726 13 H 3.221009 2.112296 2.840458 3.327802 4.169091 14 H 3.341252 2.184513 3.470863 3.910206 4.196728 15 C 2.406349 3.423589 3.995957 3.597698 2.499791 16 C 1.804558 2.630563 2.833993 2.479523 2.192595 17 C 2.670604 1.773828 2.485450 2.858325 3.432154 18 C 3.424169 2.395046 3.595661 3.993039 4.125012 19 O 3.134452 3.141534 4.173620 4.169400 3.561846 20 H 2.330354 3.453723 3.298614 2.748043 2.372649 21 H 3.507748 2.307757 2.771707 3.343948 4.236946 22 O 2.902019 4.473753 4.908750 4.266780 2.558434 23 O 4.466149 2.893458 4.265763 4.903673 5.240777 6 7 8 9 10 6 H 0.000000 7 H 2.582045 0.000000 8 H 4.197495 2.352814 0.000000 9 C 3.498073 3.994023 3.501371 0.000000 10 H 4.170734 4.971079 4.368470 1.074629 0.000000 11 H 4.164362 4.296661 3.625751 1.084104 1.751359 12 C 2.206313 3.495289 4.004092 1.595677 2.243600 13 H 2.618886 3.627419 4.304063 2.190819 2.929586 14 H 2.480183 4.355861 4.980092 2.242949 2.434758 15 C 4.102804 4.930634 4.352370 2.620963 2.267398 16 C 3.356184 3.643731 3.154636 2.687119 2.921160 17 C 2.105930 3.150012 3.681736 3.083629 3.466019 18 C 2.468726 4.348310 4.937732 3.216631 3.242177 19 O 3.562191 5.101818 5.101233 2.742787 2.336056 20 H 4.139282 3.919024 3.074340 3.547312 3.784798 21 H 2.267140 3.086621 3.984755 4.082606 4.526448 22 O 5.230861 5.870856 4.894358 3.075477 2.438859 23 O 2.546273 4.897797 5.877808 4.021750 4.041499 11 12 13 14 15 11 H 0.000000 12 C 2.189013 0.000000 13 H 2.270124 1.082322 0.000000 14 H 2.924568 1.067547 1.736127 0.000000 15 C 3.624486 3.260046 4.297668 3.305353 0.000000 16 C 3.630645 3.094492 4.064935 3.486812 1.486375 17 C 4.057025 2.673069 3.617772 2.904853 2.371885 18 C 4.257570 2.598446 3.605376 2.253010 2.304333 19 O 3.792627 2.765396 3.813880 2.387824 1.392792 20 H 4.373457 4.086368 4.997185 4.542913 2.182517 21 H 4.998419 3.531210 4.359102 3.757429 3.280545 22 O 3.888874 4.087893 5.042363 4.131441 1.192616 23 O 4.976617 3.022280 3.838645 2.376157 3.425310 16 17 18 19 20 16 C 0.000000 17 C 1.478826 0.000000 18 C 2.357863 1.469989 0.000000 19 O 2.305848 2.307618 1.398731 0.000000 20 H 1.063593 2.233796 3.272907 3.233106 0.000000 21 H 2.231987 1.065193 2.168915 3.231650 2.605400 22 O 2.436030 3.544629 3.428385 2.262319 2.820704 23 O 3.529670 2.416911 1.192259 2.263478 4.421757 21 22 23 21 H 0.000000 22 O 4.428473 0.000000 23 O 2.805232 4.479133 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063580 1.312245 0.127322 2 6 0 -1.095811 -1.273702 0.074592 3 6 0 -2.289641 -0.616892 -0.450454 4 6 0 -2.273016 0.693502 -0.429194 5 1 0 -0.868810 2.358459 -0.011721 6 1 0 -0.915439 -2.307331 -0.147331 7 1 0 -3.026223 -1.118634 -1.040946 8 1 0 -3.004650 1.233602 -0.993472 9 6 0 -0.571006 0.769569 1.480724 10 1 0 0.388630 1.166605 1.756926 11 1 0 -1.303180 1.106559 2.205735 12 6 0 -0.598389 -0.825687 1.456423 13 1 0 -1.339044 -1.162999 2.169915 14 1 0 0.335762 -1.267364 1.724639 15 6 0 1.294618 1.144961 -0.321489 16 6 0 0.108233 0.737675 -1.118934 17 6 0 0.100025 -0.741125 -1.122407 18 6 0 1.262717 -1.159147 -0.325994 19 8 0 1.772970 -0.011539 0.289705 20 1 0 -0.098508 1.306095 -1.993798 21 1 0 -0.100332 -1.299270 -2.007261 22 8 0 1.686327 2.228630 -0.013984 23 8 0 1.626564 -2.250104 -0.011498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2310959 1.0562183 0.7705854 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 854.9294413388 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.34D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.003114 -0.008269 -0.005727 Ang= 1.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.642973343 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023640263 -0.000248002 -0.061190652 2 6 -0.025310001 -0.005841223 -0.060488669 3 6 0.006402010 0.014376861 0.003722782 4 6 0.014348160 -0.011654559 0.008670524 5 1 0.012225684 -0.001946355 0.014605680 6 1 0.007513316 0.015640861 0.021310982 7 1 -0.003977302 0.009034010 0.005078827 8 1 0.001193189 -0.008914310 0.005776969 9 6 0.013144672 0.022949827 0.012414916 10 1 0.001280659 0.000742399 0.002797498 11 1 -0.003291771 -0.001088235 0.001005492 12 6 0.030479875 -0.013020654 0.012457106 13 1 -0.000883446 -0.000214653 0.001124760 14 1 -0.003707564 -0.000152345 0.000623213 15 6 -0.007772098 0.000421441 -0.004971046 16 6 0.003565141 -0.019501362 0.045581319 17 6 0.005111544 0.010183947 0.042328054 18 6 -0.016916371 -0.008227314 -0.001268444 19 8 -0.008935142 -0.000756241 -0.019723950 20 1 0.002656551 -0.000049058 -0.006207149 21 1 0.002243691 0.000120385 -0.005532080 22 8 -0.002375851 -0.001094909 -0.008392382 23 8 -0.003354683 -0.000760511 -0.009723750 ------------------------------------------------------------------- Cartesian Forces: Max 0.061190652 RMS 0.016324811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029045025 RMS 0.008135486 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.24D-02 DEPred=-1.56D-02 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 4.5437D+00 1.3856D+00 Trust test= 1.44D+00 RLast= 4.62D-01 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.00957 0.01097 0.01383 0.01396 Eigenvalues --- 0.01896 0.02188 0.02903 0.03017 0.03342 Eigenvalues --- 0.03467 0.03749 0.04028 0.04039 0.04382 Eigenvalues --- 0.04828 0.05151 0.05252 0.06317 0.06393 Eigenvalues --- 0.06896 0.07123 0.07321 0.07449 0.07989 Eigenvalues --- 0.08269 0.09262 0.10344 0.11126 0.11903 Eigenvalues --- 0.13968 0.14610 0.15247 0.15985 0.17368 Eigenvalues --- 0.18187 0.19572 0.21101 0.24318 0.24497 Eigenvalues --- 0.28240 0.28925 0.30860 0.32073 0.35302 Eigenvalues --- 0.35324 0.35324 0.36140 0.36522 0.36686 Eigenvalues --- 0.36873 0.36889 0.37395 0.37748 0.38522 Eigenvalues --- 0.40222 0.45580 0.51174 0.52164 0.56463 Eigenvalues --- 0.76319 1.10146 1.12172 RFO step: Lambda=-5.56833926D-02 EMin= 5.79022923D-03 Quartic linear search produced a step of 0.82048. Iteration 1 RMS(Cart)= 0.11094867 RMS(Int)= 0.00783355 Iteration 2 RMS(Cart)= 0.01118820 RMS(Int)= 0.00158417 Iteration 3 RMS(Cart)= 0.00006836 RMS(Int)= 0.00158348 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00158348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77429 0.00395 0.06600 0.05646 0.12167 2.89596 R2 2.02812 0.00250 0.00068 0.00713 0.00781 2.03593 R3 2.90848 0.00079 -0.00307 -0.02568 -0.02836 2.88011 R4 3.41012 -0.01134 -0.17818 -0.05796 -0.23594 3.17418 R5 2.75946 0.00699 0.06214 0.05788 0.11985 2.87931 R6 2.02666 0.00427 0.00168 0.01269 0.01438 2.04103 R7 2.90158 -0.00070 0.00193 -0.01737 -0.01513 2.88645 R8 3.35205 -0.00353 -0.22918 0.00438 -0.22495 3.12710 R9 2.47681 0.01720 -0.05076 0.02549 -0.02639 2.45042 R10 2.02031 0.00265 -0.00410 0.00231 -0.00179 2.01852 R11 2.02245 0.00191 -0.00327 0.00117 -0.00209 2.02036 R12 2.03075 -0.00175 -0.00196 -0.00174 -0.00369 2.02706 R13 2.04866 -0.00032 0.00101 0.00048 0.00149 2.05015 R14 3.01539 -0.01230 0.01460 -0.05936 -0.04371 2.97168 R15 2.04529 0.00068 -0.00055 0.00242 0.00186 2.04716 R16 2.01737 0.00355 -0.00681 0.00833 0.00153 2.01890 R17 2.80884 0.01131 0.00438 0.03362 0.03831 2.84715 R18 2.63200 -0.00163 0.00358 0.00405 0.00463 2.63663 R19 2.25372 0.00004 -0.00004 -0.00431 -0.00435 2.24937 R20 2.79458 0.02141 0.08012 0.08016 0.16368 2.95825 R21 2.00990 0.00582 -0.00537 0.00732 0.00195 2.01185 R22 2.77788 0.02077 0.00071 0.06063 0.06266 2.84054 R23 2.01292 0.00469 -0.00355 0.00377 0.00021 2.01314 R24 2.64322 -0.00640 -0.00517 -0.01496 -0.02264 2.62057 R25 2.25304 0.00099 0.00084 -0.00273 -0.00189 2.25115 A1 2.10743 -0.00356 -0.00308 -0.03170 -0.03763 2.06980 A2 2.03576 -0.01048 -0.00452 -0.03987 -0.04669 1.98907 A3 1.71021 0.00448 -0.00843 0.02512 0.01945 1.72966 A4 1.98183 0.00465 -0.00755 0.01651 0.00480 1.98663 A5 1.67404 0.00293 0.00419 0.05530 0.05893 1.73297 A6 1.86210 0.00896 0.03209 0.01354 0.04492 1.90702 A7 2.09048 -0.00218 -0.00893 -0.02361 -0.03693 2.05355 A8 2.04564 -0.01158 -0.00792 -0.04973 -0.05969 1.98596 A9 1.74516 0.00184 -0.00077 0.00838 0.01013 1.75529 A10 1.99649 0.00429 -0.00400 0.01682 0.00684 2.00333 A11 1.60715 0.00899 -0.00473 0.10546 0.10012 1.70728 A12 1.87685 0.00682 0.04383 -0.00982 0.03261 1.90946 A13 2.01917 -0.00229 -0.00919 0.00390 -0.00480 2.01437 A14 2.15409 -0.00664 0.00551 -0.03914 -0.03428 2.11981 A15 2.07935 0.00944 0.00571 0.04181 0.04707 2.12641 A16 2.02414 -0.00173 -0.01018 -0.00423 -0.01442 2.00971 A17 2.15358 -0.00724 0.00592 -0.03728 -0.03168 2.12190 A18 2.07982 0.00932 0.00712 0.04519 0.05218 2.13200 A19 1.96225 -0.00052 -0.00913 -0.00874 -0.01767 1.94459 A20 1.83623 0.00078 0.00469 0.01420 0.01887 1.85510 A21 1.91093 0.00330 -0.00825 0.01955 0.01054 1.92148 A22 1.89270 -0.00104 0.00386 -0.01646 -0.01256 1.88013 A23 1.96991 -0.00270 -0.00130 -0.00330 -0.00426 1.96565 A24 1.88532 0.00040 0.01195 -0.00454 0.00698 1.89229 A25 1.88701 0.00551 -0.01210 0.03415 0.02121 1.90822 A26 1.85526 -0.00078 0.00886 0.00614 0.01506 1.87032 A27 1.97020 -0.00122 -0.00614 -0.01566 -0.02170 1.94850 A28 1.88944 -0.00012 0.01277 -0.00897 0.00327 1.89271 A29 1.97662 -0.00368 -0.00417 -0.00990 -0.01364 1.96299 A30 1.87994 0.00039 0.00307 -0.00530 -0.00219 1.87775 A31 1.85671 0.01013 0.00367 0.03330 0.03711 1.89382 A32 2.27768 -0.00333 -0.00207 -0.00559 -0.00993 2.26776 A33 2.12768 -0.00455 -0.00532 -0.00468 -0.01250 2.11518 A34 1.63138 0.02867 0.03343 0.15247 0.18493 1.81631 A35 1.89274 -0.00172 -0.00489 -0.00471 -0.01004 1.88270 A36 1.84594 -0.01019 0.00560 -0.07765 -0.07055 1.77539 A37 1.85428 -0.00725 -0.01314 -0.02250 -0.03505 1.81922 A38 2.03757 -0.00806 -0.00580 -0.02812 -0.03423 2.00335 A39 2.13106 0.00515 -0.00360 0.01574 0.00810 2.13917 A40 1.87800 0.00026 0.00612 0.00830 0.01275 1.89075 A41 1.65313 0.02847 0.03562 0.15169 0.18658 1.83972 A42 1.85088 -0.01090 0.02130 -0.09476 -0.07103 1.77985 A43 1.85324 -0.00725 -0.01333 -0.01788 -0.03382 1.81942 A44 2.12583 0.00461 -0.01562 0.01442 -0.00496 2.12087 A45 2.03737 -0.00844 -0.01460 -0.02721 -0.04341 1.99395 A46 1.86890 0.00719 0.00665 0.02358 0.03157 1.90047 A47 2.27117 -0.00165 -0.01164 -0.00366 -0.01850 2.25266 A48 2.12153 -0.00314 0.00036 0.00504 0.00222 2.12375 A49 1.94208 -0.00131 0.00793 0.00469 0.01191 1.95400 D1 2.90394 0.00678 0.00160 0.07306 0.07290 2.97684 D2 0.00636 0.00372 -0.01225 0.04919 0.03588 0.04224 D3 -0.84959 -0.00803 -0.02822 -0.01699 -0.04436 -0.89395 D4 2.53602 -0.01109 -0.04206 -0.04086 -0.08138 2.45463 D5 1.12712 0.00137 0.00283 -0.00049 0.00185 1.12896 D6 -1.77046 -0.00168 -0.01102 -0.02436 -0.03518 -1.80564 D7 2.99809 0.00854 0.01095 0.02647 0.03738 3.03547 D8 -1.22853 0.00749 0.01370 0.01074 0.02432 -1.20421 D9 0.79372 0.00993 0.02619 0.02219 0.04797 0.84169 D10 -0.71224 -0.00760 -0.01537 -0.07219 -0.08777 -0.80001 D11 1.34433 -0.00865 -0.01262 -0.08792 -0.10083 1.24350 D12 -2.91661 -0.00621 -0.00014 -0.07647 -0.07718 -2.99379 D13 1.10923 0.00251 0.00329 0.00656 0.00986 1.11909 D14 -3.11738 0.00146 0.00604 -0.00916 -0.00320 -3.12059 D15 -1.09513 0.00389 0.01852 0.00228 0.02045 -1.07469 D16 -2.93765 -0.00401 -0.00388 -0.03232 -0.03965 -2.97730 D17 -1.04575 -0.00140 -0.00633 -0.00052 -0.00626 -1.05201 D18 1.26771 -0.00336 -0.01024 -0.03923 -0.04855 1.21915 D19 1.21193 -0.00196 0.00009 -0.01772 -0.02055 1.19138 D20 3.10384 0.00065 -0.00236 0.01409 0.01284 3.11667 D21 -0.86589 -0.00131 -0.00627 -0.02462 -0.02946 -0.89535 D22 -0.82612 -0.01051 -0.00150 -0.06059 -0.06629 -0.89241 D23 1.06579 -0.00790 -0.00395 -0.02879 -0.03290 1.03289 D24 -2.90394 -0.00986 -0.00785 -0.06750 -0.07519 -2.97913 D25 -2.85165 -0.00928 -0.00119 -0.09910 -0.09779 -2.94944 D26 0.02379 -0.00559 0.00804 -0.06415 -0.05453 -0.03073 D27 0.88328 0.00621 0.03931 -0.00405 0.03431 0.91758 D28 -2.52446 0.00989 0.04854 0.03089 0.07757 -2.44689 D29 -1.13705 0.00189 -0.00964 0.02438 0.01530 -1.12176 D30 1.73839 0.00558 -0.00041 0.05933 0.05856 1.79695 D31 -0.82696 -0.00800 -0.03675 -0.00879 -0.04510 -0.87205 D32 1.19842 -0.00586 -0.02325 0.00051 -0.02252 1.17590 D33 -3.02753 -0.00655 -0.01727 -0.01075 -0.02788 -3.05541 D34 2.87662 0.00846 0.00304 0.09327 0.09689 2.97351 D35 -1.38118 0.01061 0.01654 0.10256 0.11946 -1.26172 D36 0.67605 0.00992 0.02252 0.09130 0.11410 0.79015 D37 1.11962 -0.00737 -0.01255 -0.03195 -0.04423 1.07539 D38 -3.13818 -0.00522 0.00095 -0.02266 -0.02166 3.12335 D39 -1.08095 -0.00591 0.00693 -0.03392 -0.02702 -1.10797 D40 1.01303 0.00058 0.01922 -0.01788 -0.00040 1.01263 D41 2.90910 0.00323 0.01861 0.01967 0.04282 2.95192 D42 -1.28730 0.00212 0.02033 0.02332 0.04340 -1.24390 D43 3.12016 0.00066 0.00884 -0.01697 -0.01048 3.10968 D44 -1.26695 0.00331 0.00824 0.02057 0.03273 -1.23422 D45 0.81983 0.00219 0.00996 0.02422 0.03331 0.85314 D46 -1.13120 0.00992 0.01115 0.03815 0.04859 -1.08261 D47 0.76486 0.01256 0.01055 0.07569 0.09181 0.85667 D48 2.85165 0.01145 0.01226 0.07934 0.09239 2.94403 D49 -0.00764 0.00030 -0.00508 0.00492 -0.00007 -0.00771 D50 2.90084 0.00085 0.00810 0.01586 0.02473 2.92557 D51 -2.89517 -0.00070 -0.01400 -0.01561 -0.03032 -2.92549 D52 0.01331 -0.00016 -0.00082 -0.00467 -0.00552 0.00778 D53 0.01098 -0.00033 0.00478 -0.00101 0.00386 0.01484 D54 -1.99202 -0.00220 -0.00602 -0.02116 -0.02694 -2.01896 D55 2.20778 -0.00032 -0.01591 -0.00229 -0.01801 2.18977 D56 -2.18902 -0.00020 0.02446 -0.00228 0.02209 -2.16693 D57 2.09117 -0.00206 0.01365 -0.02243 -0.00871 2.08246 D58 0.00778 -0.00019 0.00376 -0.00356 0.00022 0.00800 D59 2.00176 0.00250 0.01250 0.02337 0.03572 2.03748 D60 -0.00123 0.00063 0.00169 0.00322 0.00492 0.00368 D61 -2.08462 0.00251 -0.00820 0.02209 0.01384 -2.07077 D62 1.74636 0.00944 -0.00064 0.07696 0.07562 1.82198 D63 -0.17970 0.00296 -0.00465 0.03501 0.03032 -0.14938 D64 -2.62405 0.01175 0.02292 0.06596 0.08735 -2.53669 D65 -1.17386 -0.00200 0.02024 -0.04262 -0.02281 -1.19666 D66 -3.09992 -0.00848 0.01623 -0.08456 -0.06811 3.11516 D67 0.73892 0.00032 0.04379 -0.05362 -0.01107 0.72785 D68 0.29857 -0.00374 0.02447 -0.05900 -0.03581 0.26276 D69 -3.04098 0.00645 0.00613 0.04720 0.05200 -2.98898 D70 0.02663 -0.00015 -0.00560 0.00727 0.00188 0.02852 D71 -1.72709 -0.02905 -0.04229 -0.15688 -0.19731 -1.92440 D72 2.16543 -0.01169 0.01823 -0.10716 -0.08853 2.07690 D73 1.76181 0.02830 0.02482 0.16631 0.19001 1.95182 D74 0.00809 -0.00060 -0.01187 0.00216 -0.00919 -0.00110 D75 -2.38257 0.01676 0.04865 0.05187 0.09959 -2.28298 D76 -2.12333 0.01194 -0.00594 0.11023 0.10394 -2.01940 D77 2.40613 -0.01696 -0.04263 -0.05393 -0.09526 2.31087 D78 0.01546 0.00040 0.01789 -0.00421 0.01352 0.02899 D79 -1.75135 -0.01043 0.00852 -0.09473 -0.08562 -1.83697 D80 1.16614 0.00165 -0.01643 0.03433 0.01761 1.18375 D81 0.16625 -0.00191 0.02479 -0.03806 -0.01373 0.15252 D82 3.08374 0.01017 -0.00016 0.09100 0.08950 -3.10995 D83 2.60119 -0.01172 -0.03262 -0.06420 -0.09426 2.50693 D84 -0.76451 0.00036 -0.05757 0.06485 0.00896 -0.75554 D85 -0.29576 0.00410 -0.03222 0.06333 0.03143 -0.26433 D86 3.04658 -0.00680 -0.00816 -0.05062 -0.05908 2.98750 Item Value Threshold Converged? Maximum Force 0.029045 0.000450 NO RMS Force 0.008135 0.000300 NO Maximum Displacement 0.516051 0.001800 NO RMS Displacement 0.106488 0.001200 NO Predicted change in Energy=-5.251562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225910 -0.918289 0.463376 2 6 0 0.401214 1.544260 0.303315 3 6 0 1.914484 1.367283 0.318836 4 6 0 2.330687 0.141437 0.393199 5 1 0 1.500312 -1.956038 0.371194 6 1 0 0.013291 2.522643 0.060766 7 1 0 2.572329 2.171608 0.071342 8 1 0 3.351274 -0.124566 0.218039 9 6 0 0.179465 -0.651359 1.538808 10 1 0 -0.627213 -1.356261 1.483924 11 1 0 0.678722 -0.794279 2.491335 12 6 0 -0.313308 0.839622 1.454847 13 1 0 -0.026215 1.347405 2.367694 14 1 0 -1.375194 0.914240 1.364221 15 6 0 -0.720607 -1.513525 -1.012556 16 6 0 0.536843 -0.684450 -1.050531 17 6 0 0.022232 0.792298 -1.121206 18 6 0 -1.475314 0.662676 -1.118301 19 8 0 -1.811175 -0.657222 -0.857275 20 1 0 1.298059 -1.057473 -1.694608 21 1 0 0.400408 1.479940 -1.841627 22 8 0 -0.855655 -2.695724 -0.980733 23 8 0 -2.302945 1.516513 -1.189590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.601902 0.000000 3 C 2.391416 1.523663 0.000000 4 C 1.532475 2.387228 1.296708 0.000000 5 H 1.077366 3.669430 3.349440 2.255972 0.000000 6 H 3.670498 1.080068 2.239641 3.339308 4.729290 7 H 3.393229 2.271809 1.068153 2.069680 4.275113 8 H 2.281964 3.390443 2.073677 1.069129 2.608410 9 C 1.524090 2.529102 2.928060 2.562947 2.193204 10 H 2.160417 3.296137 3.903249 3.490265 2.474725 11 H 2.104141 3.214530 3.304422 2.829615 2.553369 12 C 2.538200 1.527443 2.555779 2.933474 3.504175 13 H 3.213661 2.117335 2.822149 3.302722 4.150787 14 H 3.306875 2.162885 3.481388 3.908153 4.182480 15 C 2.514280 3.512841 4.124969 3.745056 2.653877 16 C 1.679705 2.611215 2.825362 2.446287 2.136940 17 C 2.624090 1.654792 2.446415 2.836548 3.459094 18 C 3.506817 2.513870 3.748676 4.128192 4.234456 19 O 3.322071 3.329889 4.400272 4.399609 3.763244 20 H 2.163671 3.400742 3.211446 2.619666 2.261828 21 H 3.427243 2.145907 2.640591 3.242224 4.232294 22 O 3.094776 4.604994 5.086313 4.482181 2.815213 23 O 4.594929 3.089015 4.481555 5.085922 5.381396 6 7 8 9 10 6 H 0.000000 7 H 2.583024 0.000000 8 H 4.263165 2.429133 0.000000 9 C 3.505212 3.981004 3.475961 0.000000 10 H 4.181091 4.967727 4.352918 1.072674 0.000000 11 H 4.165625 4.270666 3.571963 1.084892 1.742460 12 C 2.209681 3.466291 3.986040 1.572546 2.218397 13 H 2.589336 3.564403 4.265576 2.173572 2.907243 14 H 2.492759 4.339982 4.973163 2.213266 2.393529 15 C 4.240434 5.059493 4.474794 2.839528 2.503171 16 C 3.434318 3.682237 3.137476 2.614095 2.868766 17 C 2.095527 3.134910 3.703611 3.030601 3.438718 18 C 2.658124 4.480574 5.069666 3.394881 3.401023 19 O 3.779288 5.299029 5.300084 3.115107 2.715075 20 H 4.189177 3.894780 2.957064 3.445455 3.728138 21 H 2.203677 2.975751 3.940085 4.002323 4.489914 22 O 5.391767 6.045565 5.074067 3.405729 2.814406 23 O 2.817914 5.078129 6.053491 4.278573 4.267152 11 12 13 14 15 11 H 0.000000 12 C 2.174411 0.000000 13 H 2.258104 1.083308 0.000000 14 H 2.899654 1.068355 1.736184 0.000000 15 C 3.840922 3.433842 4.482543 3.460000 0.000000 16 C 3.546407 3.053273 4.016184 3.470263 1.506648 17 C 3.999831 2.598245 3.533117 2.853947 2.424961 18 C 4.448827 2.828898 3.836784 2.497244 2.305779 19 O 4.175111 3.135292 4.195836 2.755833 1.395244 20 H 4.239689 4.014293 4.903003 4.515570 2.179034 21 H 4.901437 3.433095 4.232961 3.708132 3.302252 22 O 4.245593 4.327224 5.314775 4.335963 1.190313 23 O 5.270607 3.377852 4.226863 2.783056 3.422904 16 17 18 19 20 16 C 0.000000 17 C 1.565441 0.000000 18 C 2.422421 1.503149 0.000000 19 O 2.356115 2.352052 1.386748 0.000000 20 H 1.064627 2.319090 3.314007 3.244789 0.000000 21 H 2.308469 1.065305 2.170128 3.229166 2.695525 22 O 2.447273 3.599544 3.417859 2.254718 2.798565 23 O 3.595549 2.436312 1.191257 2.253308 4.455073 21 22 23 21 H 0.000000 22 O 4.444660 0.000000 23 O 2.781117 4.458836 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101024 1.310475 0.089508 2 6 0 -1.123767 -1.290907 0.042746 3 6 0 -2.324895 -0.620401 -0.612435 4 6 0 -2.315778 0.676176 -0.596433 5 1 0 -0.956521 2.374478 0.001565 6 1 0 -0.999492 -2.353384 -0.106402 7 1 0 -3.006998 -1.171551 -1.222287 8 1 0 -2.992834 1.257262 -1.185474 9 6 0 -0.823143 0.764698 1.485130 10 1 0 0.091597 1.157694 1.884421 11 1 0 -1.634932 1.112646 2.115147 12 6 0 -0.848367 -0.807520 1.465270 13 1 0 -1.672138 -1.144917 2.082620 14 1 0 0.047376 -1.235304 1.860273 15 6 0 1.383788 1.150591 -0.259420 16 6 0 0.100833 0.785878 -0.960133 17 6 0 0.091944 -0.779534 -0.956694 18 6 0 1.368423 -1.155136 -0.257422 19 8 0 1.941286 -0.010701 0.276586 20 1 0 -0.109280 1.358211 -1.832897 21 1 0 -0.101526 -1.337282 -1.843464 22 8 0 1.854251 2.220695 -0.034944 23 8 0 1.815296 -2.237967 -0.040919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2441220 0.9608763 0.7130539 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.2542632713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 0.000888 0.024150 -0.001625 Ang= 2.78 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.685022922 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008538619 0.012847635 -0.054639610 2 6 -0.003716789 -0.013784657 -0.047108949 3 6 -0.021439061 0.031496206 -0.000274462 4 6 0.000006791 -0.041551574 0.007882371 5 1 0.011295835 0.000527243 0.014291580 6 1 0.008322559 0.007630895 0.018483525 7 1 -0.000496243 0.006424397 0.005510650 8 1 0.002320696 -0.004473780 0.005963439 9 6 0.011471121 0.013324957 0.011238127 10 1 -0.004814155 -0.002520777 -0.001303625 11 1 -0.003790527 -0.001145612 0.000764124 12 6 0.019788210 -0.003771009 0.009429073 13 1 -0.002436854 -0.000181503 0.000674912 14 1 -0.008565896 -0.000481166 -0.002194556 15 6 -0.003641562 0.000930406 0.000723820 16 6 -0.008258382 0.013781386 0.041251134 17 6 0.008495347 -0.017199896 0.034526452 18 6 -0.003101618 0.001252008 0.002279793 19 8 0.005596710 -0.000932048 -0.009270737 20 1 -0.002229796 0.004346571 -0.017092655 21 1 0.001317327 -0.006481680 -0.016316772 22 8 0.001835029 -0.000119029 -0.002335374 23 8 0.000579875 0.000081028 -0.002482259 ------------------------------------------------------------------- Cartesian Forces: Max 0.054639610 RMS 0.014839188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029391027 RMS 0.005253217 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.20D-02 DEPred=-5.25D-02 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 7.87D-01 DXNew= 4.5437D+00 2.3610D+00 Trust test= 8.01D-01 RLast= 7.87D-01 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.00936 0.01036 0.01363 0.01463 Eigenvalues --- 0.02065 0.02133 0.02866 0.03027 0.03321 Eigenvalues --- 0.03350 0.03824 0.03977 0.04404 0.04678 Eigenvalues --- 0.05082 0.05255 0.05310 0.06048 0.06476 Eigenvalues --- 0.06741 0.06943 0.07506 0.07858 0.08059 Eigenvalues --- 0.08527 0.09085 0.09965 0.11193 0.11283 Eigenvalues --- 0.13482 0.14879 0.15786 0.16015 0.17734 Eigenvalues --- 0.18329 0.19530 0.22906 0.24819 0.25060 Eigenvalues --- 0.28187 0.30249 0.30881 0.32576 0.35304 Eigenvalues --- 0.35320 0.35325 0.36268 0.36662 0.36717 Eigenvalues --- 0.36874 0.36934 0.37266 0.37563 0.38016 Eigenvalues --- 0.39903 0.45699 0.51608 0.52018 0.55813 Eigenvalues --- 0.76023 1.10150 1.12172 RFO step: Lambda=-3.28013463D-02 EMin= 5.68537072D-03 Quartic linear search produced a step of 0.39737. Iteration 1 RMS(Cart)= 0.04851935 RMS(Int)= 0.01523028 Iteration 2 RMS(Cart)= 0.02443089 RMS(Int)= 0.00250548 Iteration 3 RMS(Cart)= 0.00009010 RMS(Int)= 0.00250349 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00250349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89596 -0.01761 0.04835 0.01414 0.06232 2.95828 R2 2.03593 0.00115 0.00310 0.00123 0.00433 2.04026 R3 2.88011 0.00450 -0.01127 0.01713 0.00587 2.88598 R4 3.17418 -0.01493 -0.09376 -0.22927 -0.32297 2.85122 R5 2.87931 -0.01420 0.04762 0.01799 0.06582 2.94513 R6 2.04103 -0.00023 0.00571 -0.00282 0.00290 2.04393 R7 2.88645 0.00101 -0.00601 0.01197 0.00616 2.89261 R8 3.12710 -0.00878 -0.08939 -0.25220 -0.34189 2.78521 R9 2.45042 0.02939 -0.01049 0.02569 0.01525 2.46568 R10 2.01852 0.00326 -0.00071 0.00475 0.00404 2.02256 R11 2.02036 0.00235 -0.00083 0.00341 0.00258 2.02294 R12 2.02706 0.00534 -0.00147 0.00734 0.00587 2.03293 R13 2.05015 -0.00092 0.00059 -0.00251 -0.00191 2.04823 R14 2.97168 -0.00840 -0.01737 -0.01421 -0.03125 2.94043 R15 2.04716 -0.00016 0.00074 -0.00147 -0.00073 2.04643 R16 2.01890 0.00867 0.00061 0.01100 0.01161 2.03051 R17 2.84715 -0.00141 0.01522 -0.00811 0.00747 2.85462 R18 2.63663 -0.00481 0.00184 -0.00343 -0.00374 2.63289 R19 2.24937 -0.00015 -0.00173 -0.00022 -0.00195 2.24742 R20 2.95825 -0.01535 0.06504 0.00424 0.07135 3.02961 R21 2.01185 0.00722 0.00078 0.01694 0.01772 2.02957 R22 2.84054 0.00075 0.02490 -0.00928 0.01643 2.85697 R23 2.01314 0.00732 0.00008 0.01677 0.01686 2.02999 R24 2.62057 -0.00223 -0.00900 0.00568 -0.00525 2.61533 R25 2.25115 -0.00020 -0.00075 -0.00183 -0.00258 2.24856 A1 2.06980 -0.00494 -0.01495 -0.03552 -0.06004 2.00976 A2 1.98907 -0.00348 -0.01855 -0.04535 -0.07028 1.91878 A3 1.72966 0.00934 0.00773 0.06257 0.07342 1.80309 A4 1.98663 0.00031 0.00191 -0.02141 -0.02898 1.95765 A5 1.73297 0.00682 0.02342 0.06530 0.08974 1.82271 A6 1.90702 -0.00500 0.01785 0.01684 0.03648 1.94350 A7 2.05355 -0.00390 -0.01468 -0.03420 -0.06063 1.99292 A8 1.98596 -0.00293 -0.02372 -0.04658 -0.07628 1.90967 A9 1.75529 0.00720 0.00403 0.06475 0.07190 1.82719 A10 2.00333 -0.00148 0.00272 -0.02659 -0.03549 1.96784 A11 1.70728 0.00997 0.03979 0.06282 0.10389 1.81117 A12 1.90946 -0.00554 0.01296 0.02463 0.03893 1.94838 A13 2.01437 -0.00404 -0.00191 -0.02400 -0.02690 1.98747 A14 2.11981 -0.00138 -0.01362 0.01444 0.00040 2.12021 A15 2.12641 0.00559 0.01870 0.01784 0.03639 2.16281 A16 2.00971 -0.00277 -0.00573 -0.02123 -0.02815 1.98156 A17 2.12190 -0.00219 -0.01259 0.01275 0.00011 2.12202 A18 2.13200 0.00500 0.02074 0.01531 0.03615 2.16815 A19 1.94459 -0.00089 -0.00702 -0.00588 -0.01268 1.93190 A20 1.85510 0.00238 0.00750 0.02810 0.03609 1.89119 A21 1.92148 0.00058 0.00419 -0.01515 -0.01302 1.90846 A22 1.88013 -0.00052 -0.00499 -0.00181 -0.00686 1.87328 A23 1.96565 -0.00130 -0.00169 -0.01117 -0.01218 1.95347 A24 1.89229 -0.00004 0.00277 0.00918 0.01180 1.90409 A25 1.90822 0.00110 0.00843 -0.01223 -0.00562 1.90259 A26 1.87032 0.00118 0.00598 0.02444 0.03068 1.90099 A27 1.94850 -0.00114 -0.00862 -0.00817 -0.01645 1.93204 A28 1.89271 0.00027 0.00130 0.00794 0.00908 1.90179 A29 1.96299 -0.00122 -0.00542 -0.00990 -0.01482 1.94816 A30 1.87775 -0.00006 -0.00087 0.00054 -0.00033 1.87741 A31 1.89382 -0.00017 0.01474 -0.01295 0.00244 1.89625 A32 2.26776 -0.00208 -0.00394 -0.00464 -0.01024 2.25752 A33 2.11518 0.00268 -0.00497 0.01857 0.01189 2.12707 A34 1.81631 0.00112 0.07349 -0.01190 0.06055 1.87686 A35 1.88270 0.00339 -0.00399 0.01147 0.00689 1.88959 A36 1.77539 0.00366 -0.02803 0.10371 0.07781 1.85320 A37 1.81922 0.00180 -0.01393 0.00354 -0.01068 1.80855 A38 2.00335 -0.00215 -0.01360 -0.01323 -0.03381 1.96954 A39 2.13917 -0.00626 0.00322 -0.07974 -0.08026 2.05890 A40 1.89075 0.00356 0.00507 0.01088 0.01468 1.90543 A41 1.83972 0.00038 0.07414 -0.02249 0.05043 1.89014 A42 1.77985 0.00386 -0.02823 0.11624 0.09153 1.87138 A43 1.81942 0.00094 -0.01344 0.00626 -0.00856 1.81086 A44 2.12087 -0.00565 -0.00197 -0.08059 -0.08705 2.03382 A45 1.99395 -0.00193 -0.01725 -0.02109 -0.04580 1.94815 A46 1.90047 -0.00112 0.01254 -0.01613 -0.00251 1.89796 A47 2.25266 -0.00018 -0.00735 0.00268 -0.00685 2.24581 A48 2.12375 0.00180 0.00088 0.01524 0.01395 2.13769 A49 1.95400 -0.00144 0.00473 0.01707 0.02154 1.97554 D1 2.97684 0.00506 0.02897 0.05677 0.08142 3.05826 D2 0.04224 0.00421 0.01426 0.01947 0.03003 0.07227 D3 -0.89395 -0.00529 -0.01763 -0.08489 -0.09946 -0.99341 D4 2.45463 -0.00615 -0.03234 -0.12219 -0.15085 2.30378 D5 1.12896 -0.00714 0.00073 -0.04739 -0.04651 1.08245 D6 -1.80564 -0.00800 -0.01398 -0.08468 -0.09791 -1.90355 D7 3.03547 0.00535 0.01485 0.05286 0.06613 3.10160 D8 -1.20421 0.00567 0.00966 0.06416 0.07233 -1.13188 D9 0.84169 0.00726 0.01906 0.08298 0.09998 0.94167 D10 -0.80001 -0.00664 -0.03488 -0.08728 -0.12154 -0.92155 D11 1.24350 -0.00633 -0.04007 -0.07597 -0.11533 1.12817 D12 -2.99379 -0.00474 -0.03067 -0.05715 -0.08769 -3.08147 D13 1.11909 -0.00117 0.00392 -0.00923 -0.00501 1.11408 D14 -3.12059 -0.00086 -0.00127 0.00207 0.00119 -3.11939 D15 -1.07469 0.00073 0.00812 0.02089 0.02884 -1.04585 D16 -2.97730 -0.00212 -0.01576 0.01267 -0.00313 -2.98043 D17 -1.05201 0.00170 -0.00249 0.01587 0.01536 -1.03665 D18 1.21915 -0.00167 -0.01929 -0.01034 -0.02898 1.19017 D19 1.19138 -0.00157 -0.00817 0.01337 0.00324 1.19461 D20 3.11667 0.00225 0.00510 0.01657 0.02172 3.13840 D21 -0.89535 -0.00112 -0.01171 -0.00964 -0.02262 -0.91796 D22 -0.89241 -0.00335 -0.02634 -0.00119 -0.02937 -0.92177 D23 1.03289 0.00047 -0.01307 0.00201 -0.01088 1.02201 D24 -2.97913 -0.00290 -0.02988 -0.02420 -0.05522 -3.03435 D25 -2.94944 -0.00646 -0.03886 -0.06380 -0.09795 -3.04739 D26 -0.03073 -0.00492 -0.02167 -0.02150 -0.03928 -0.07001 D27 0.91758 0.00470 0.01363 0.08398 0.09416 1.01175 D28 -2.44689 0.00623 0.03083 0.12629 0.15284 -2.29406 D29 -1.12176 0.00824 0.00608 0.03706 0.04312 -1.07864 D30 1.79695 0.00977 0.02327 0.07937 0.10179 1.89874 D31 -0.87205 -0.00621 -0.01792 -0.08326 -0.09898 -0.97103 D32 1.17590 -0.00465 -0.00895 -0.06677 -0.07383 1.10207 D33 -3.05541 -0.00464 -0.01108 -0.05578 -0.06495 -3.12036 D34 2.97351 0.00563 0.03850 0.06304 0.10058 3.07408 D35 -1.26172 0.00719 0.04747 0.07953 0.12572 -1.13600 D36 0.79015 0.00720 0.04534 0.09052 0.13460 0.92475 D37 1.07539 -0.00241 -0.01758 -0.01460 -0.03218 1.04321 D38 3.12335 -0.00085 -0.00861 0.00188 -0.00703 3.11632 D39 -1.10797 -0.00084 -0.01074 0.01288 0.00185 -1.10612 D40 1.01263 -0.00141 -0.00016 -0.00369 -0.00633 1.00631 D41 2.95192 0.00133 0.01702 -0.00235 0.01510 2.96702 D42 -1.24390 0.00103 0.01725 0.01604 0.03233 -1.21158 D43 3.10968 -0.00065 -0.00417 -0.00378 -0.00858 3.10110 D44 -1.23422 0.00210 0.01301 -0.00245 0.01284 -1.22138 D45 0.85314 0.00180 0.01324 0.01595 0.03007 0.88321 D46 -1.08261 0.00054 0.01931 0.00575 0.02466 -1.05796 D47 0.85667 0.00329 0.03648 0.00708 0.04608 0.90275 D48 2.94403 0.00298 0.03671 0.02548 0.06331 3.00735 D49 -0.00771 0.00062 -0.00003 0.00057 0.00044 -0.00727 D50 2.92557 0.00053 0.00983 0.03773 0.04840 2.97397 D51 -2.92549 0.00006 -0.01205 -0.04141 -0.05456 -2.98005 D52 0.00778 -0.00003 -0.00220 -0.00425 -0.00660 0.00119 D53 0.01484 -0.00042 0.00153 0.00044 0.00194 0.01678 D54 -2.01896 -0.00259 -0.01071 -0.02645 -0.03686 -2.05582 D55 2.18977 -0.00194 -0.00716 -0.02630 -0.03331 2.15646 D56 -2.16693 0.00126 0.00878 0.02799 0.03655 -2.13037 D57 2.08246 -0.00090 -0.00346 0.00110 -0.00225 2.08021 D58 0.00800 -0.00026 0.00009 0.00125 0.00130 0.00930 D59 2.03748 0.00273 0.01419 0.03101 0.04482 2.08230 D60 0.00368 0.00056 0.00195 0.00412 0.00602 0.00970 D61 -2.07077 0.00121 0.00550 0.00426 0.00956 -2.06121 D62 1.82198 0.00436 0.03005 0.00172 0.03150 1.85348 D63 -0.14938 -0.00048 0.01205 -0.00769 0.00435 -0.14503 D64 -2.53669 0.00842 0.03471 0.11188 0.14483 -2.39186 D65 -1.19666 0.00004 -0.00906 -0.00892 -0.01776 -1.21443 D66 3.11516 -0.00480 -0.02706 -0.01833 -0.04491 3.07025 D67 0.72785 0.00410 -0.00440 0.10125 0.09557 0.82342 D68 0.26276 -0.00007 -0.01423 0.01052 -0.00453 0.25823 D69 -2.98898 0.00343 0.02066 0.01836 0.03853 -2.95045 D70 0.02852 -0.00068 0.00075 -0.00577 -0.00504 0.02348 D71 -1.92440 -0.00300 -0.07841 0.01233 -0.06443 -1.98884 D72 2.07690 0.00373 -0.03518 0.10618 0.06884 2.14574 D73 1.95182 0.00268 0.07550 -0.01310 0.06103 2.01285 D74 -0.00110 0.00037 -0.00365 0.00500 0.00164 0.00054 D75 -2.28298 0.00710 0.03958 0.09885 0.13491 -2.14807 D76 -2.01940 -0.00439 0.04130 -0.10318 -0.06020 -2.07960 D77 2.31087 -0.00670 -0.03785 -0.08508 -0.11959 2.19128 D78 0.02899 0.00003 0.00537 0.00877 0.01368 0.04267 D79 -1.83697 -0.00484 -0.03402 -0.00718 -0.04098 -1.87795 D80 1.18375 0.00002 0.00700 0.01072 0.01722 1.20097 D81 0.15252 -0.00034 -0.00546 -0.00150 -0.00734 0.14518 D82 -3.10995 0.00452 0.03556 0.01640 0.05087 -3.05909 D83 2.50693 -0.00876 -0.03746 -0.12270 -0.15783 2.34910 D84 -0.75554 -0.00390 0.00356 -0.10479 -0.09962 -0.85516 D85 -0.26433 0.00044 0.01249 -0.00665 0.00650 -0.25783 D86 2.98750 -0.00385 -0.02348 -0.02216 -0.04575 2.94176 Item Value Threshold Converged? Maximum Force 0.029391 0.000450 NO RMS Force 0.005253 0.000300 NO Maximum Displacement 0.195435 0.001800 NO RMS Displacement 0.043880 0.001200 NO Predicted change in Energy=-2.375758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184577 -0.916548 0.378640 2 6 0 0.365852 1.504143 0.214249 3 6 0 1.915606 1.373847 0.315191 4 6 0 2.337948 0.141822 0.393883 5 1 0 1.507303 -1.946697 0.361229 6 1 0 0.015507 2.515178 0.056374 7 1 0 2.558085 2.217279 0.169014 8 1 0 3.365891 -0.148083 0.321459 9 6 0 0.207190 -0.638144 1.518608 10 1 0 -0.612260 -1.334755 1.495344 11 1 0 0.728006 -0.783552 2.457968 12 6 0 -0.281197 0.836589 1.430289 13 1 0 0.026356 1.363358 2.325077 14 1 0 -1.352408 0.896030 1.370975 15 6 0 -0.735934 -1.519059 -0.992663 16 6 0 0.535083 -0.703132 -0.966382 17 6 0 0.013266 0.811084 -1.037809 18 6 0 -1.490943 0.670603 -1.095177 19 8 0 -1.822539 -0.654941 -0.875285 20 1 0 1.251787 -1.023968 -1.699104 21 1 0 0.386131 1.409347 -1.848374 22 8 0 -0.873344 -2.699925 -1.025326 23 8 0 -2.312358 1.520264 -1.233709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.560679 0.000000 3 C 2.405065 1.558493 0.000000 4 C 1.565454 2.403611 1.304779 0.000000 5 H 1.079658 3.637692 3.345869 2.247877 0.000000 6 H 3.639688 1.081601 2.231591 3.337733 4.714522 7 H 3.428023 2.305752 1.070292 2.099178 4.298812 8 H 2.313426 3.426598 2.102293 1.070494 2.586686 9 C 1.527194 2.513149 2.900863 2.532485 2.177643 10 H 2.156512 3.264544 3.888366 3.478106 2.480571 11 H 2.133015 3.224745 3.264392 2.776450 2.521215 12 C 2.515541 1.530703 2.521513 2.901164 3.476823 13 H 3.213731 2.142586 2.758444 3.250402 4.123877 14 H 3.272073 2.158757 3.467405 3.891306 4.156757 15 C 2.435540 3.436614 4.136429 3.758961 2.654809 16 C 1.508798 2.508902 2.803946 2.411346 2.062575 17 C 2.522501 1.473871 2.401293 2.811014 3.434358 18 C 3.442324 2.420139 3.753434 4.142139 4.238026 19 O 3.268565 3.261562 4.416666 4.422134 3.779610 20 H 2.081604 3.291982 3.201180 2.630477 2.271935 21 H 3.317664 2.064899 2.649824 3.231706 4.171619 22 O 3.063754 4.554814 5.115744 4.516866 2.856110 23 O 4.557003 3.044610 4.505131 5.116102 5.399394 6 7 8 9 10 6 H 0.000000 7 H 2.562447 0.000000 8 H 4.288158 2.504142 0.000000 9 C 3.481137 3.937201 3.413315 0.000000 10 H 4.157730 4.942386 4.314148 1.075781 0.000000 11 H 4.142093 4.194459 3.453538 1.083878 1.739766 12 C 2.189369 3.399800 3.937046 1.556008 2.197401 13 H 2.544371 3.433284 4.177490 2.165434 2.894150 14 H 2.494194 4.299111 4.945098 2.192677 2.353655 15 C 4.235589 5.114711 4.520117 2.823469 2.497887 16 C 3.416652 3.729673 3.159128 2.507371 2.788447 17 C 2.025136 3.148001 3.742687 2.945019 3.378280 18 C 2.645358 4.514976 5.125031 3.380584 3.391806 19 O 3.781013 5.341355 5.348730 3.138599 2.747145 20 H 4.139523 3.962570 3.052750 3.404954 3.711570 21 H 2.233448 3.072456 4.001591 3.944719 4.439294 22 O 5.399762 6.113922 5.128044 3.448201 2.878476 23 O 2.841324 5.116119 6.119186 4.310695 4.299907 11 12 13 14 15 11 H 0.000000 12 C 2.167827 0.000000 13 H 2.262564 1.082922 0.000000 14 H 2.886291 1.074497 1.740603 0.000000 15 C 3.819810 3.409774 4.460584 3.435037 0.000000 16 C 3.430723 2.963289 3.919552 3.403407 1.510600 17 C 3.908220 2.485732 3.407959 2.770292 2.448041 18 C 4.434315 2.805177 3.805292 2.480305 2.318441 19 O 4.199096 3.148979 4.211207 2.769877 1.393265 20 H 4.196832 3.950293 4.836842 4.460225 2.166843 21 H 4.844612 3.394555 4.189182 3.694620 3.250667 22 O 4.286041 4.345988 5.342745 4.347717 1.189282 23 O 5.308471 3.419051 4.261357 2.845268 3.432302 16 17 18 19 20 16 C 0.000000 17 C 1.603199 0.000000 18 C 2.451228 1.511843 0.000000 19 O 2.359874 2.354957 1.383971 0.000000 20 H 1.074003 2.310555 3.280072 3.204113 0.000000 21 H 2.294050 1.074226 2.153243 3.175911 2.587019 22 O 2.444242 3.621245 3.427356 2.259523 2.789084 23 O 3.622551 2.439229 1.189889 2.258297 4.403730 21 22 23 21 H 0.000000 22 O 4.376048 0.000000 23 O 2.769830 4.463650 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042339 1.287841 0.036634 2 6 0 -1.043546 -1.272478 -0.006278 3 6 0 -2.332967 -0.636545 -0.607846 4 6 0 -2.334710 0.668148 -0.592971 5 1 0 -0.979846 2.364654 -0.010596 6 1 0 -0.995530 -2.349010 -0.099195 7 1 0 -3.060054 -1.228932 -1.123547 8 1 0 -3.061513 1.275016 -1.092397 9 6 0 -0.851235 0.761368 1.457418 10 1 0 0.055489 1.148819 1.887577 11 1 0 -1.674741 1.115883 2.066474 12 6 0 -0.866091 -0.794435 1.436995 13 1 0 -1.702089 -1.146200 2.028678 14 1 0 0.029861 -1.204592 1.865465 15 6 0 1.374727 1.158704 -0.233497 16 6 0 0.055493 0.806855 -0.879822 17 6 0 0.048119 -0.796318 -0.874516 18 6 0 1.364055 -1.159696 -0.224948 19 8 0 1.949905 -0.006901 0.268223 20 1 0 -0.096304 1.308119 -1.817465 21 1 0 -0.069642 -1.278745 -1.827070 22 8 0 1.872326 2.226124 -0.067965 23 8 0 1.843436 -2.237432 -0.068374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2670421 0.9692894 0.7108899 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 845.5159224853 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000968 -0.000167 -0.001623 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.697773650 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030998289 0.005793241 0.006352437 2 6 0.029776585 0.027508814 0.023616455 3 6 -0.021827464 0.017614984 -0.005018709 4 6 -0.009382678 -0.030633409 0.000635581 5 1 0.008403968 0.000668348 0.011012791 6 1 0.005863557 0.005347273 0.014023742 7 1 -0.000948451 0.002886092 0.005400993 8 1 0.000519560 -0.002027398 0.005776968 9 6 0.004851261 0.004960686 0.009953200 10 1 -0.004345728 -0.002167984 -0.000203231 11 1 -0.001185563 -0.001530829 -0.001240066 12 6 0.006530813 -0.000898251 0.008580103 13 1 -0.001580963 0.001333960 -0.001635757 14 1 -0.005723112 -0.000196432 0.000098019 15 6 -0.004267607 0.003545072 -0.003936202 16 6 -0.026474041 0.028353667 -0.011852844 17 6 -0.003795661 -0.050690635 -0.029688751 18 6 0.000789771 -0.003578544 -0.004177922 19 8 -0.000867291 -0.003505865 -0.006963404 20 1 -0.005631411 0.004759166 -0.011528041 21 1 -0.000309721 -0.006987776 -0.009917778 22 8 -0.000475821 0.000531881 0.000082935 23 8 -0.000918291 -0.001086060 0.000629480 ------------------------------------------------------------------- Cartesian Forces: Max 0.050690635 RMS 0.012922637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057948304 RMS 0.007170128 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.28D-02 DEPred=-2.38D-02 R= 5.37D-01 TightC=F SS= 1.41D+00 RLast= 8.47D-01 DXNew= 4.5437D+00 2.5399D+00 Trust test= 5.37D-01 RLast= 8.47D-01 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00574 0.01019 0.01232 0.01393 0.01553 Eigenvalues --- 0.02100 0.02493 0.02958 0.03062 0.03366 Eigenvalues --- 0.03504 0.03554 0.04015 0.04398 0.04606 Eigenvalues --- 0.04986 0.05335 0.05556 0.06075 0.06170 Eigenvalues --- 0.06495 0.07230 0.07651 0.07892 0.07954 Eigenvalues --- 0.08228 0.09410 0.10670 0.10837 0.11132 Eigenvalues --- 0.15184 0.15764 0.16107 0.17400 0.18337 Eigenvalues --- 0.19267 0.20641 0.23316 0.24947 0.25257 Eigenvalues --- 0.28047 0.29679 0.30835 0.33311 0.35314 Eigenvalues --- 0.35323 0.35332 0.35741 0.36671 0.36732 Eigenvalues --- 0.36841 0.36892 0.36941 0.37669 0.37902 Eigenvalues --- 0.38934 0.45780 0.49866 0.51112 0.55108 Eigenvalues --- 0.71809 1.10159 1.12172 RFO step: Lambda=-3.26463640D-02 EMin= 5.73775023D-03 Quartic linear search produced a step of -0.24043. Iteration 1 RMS(Cart)= 0.05892404 RMS(Int)= 0.00336482 Iteration 2 RMS(Cart)= 0.00521229 RMS(Int)= 0.00047349 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00047342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95828 -0.01956 -0.01498 -0.03769 -0.05283 2.90545 R2 2.04026 0.00170 -0.00104 0.00456 0.00351 2.04377 R3 2.88598 0.00800 -0.00141 0.01373 0.01227 2.89824 R4 2.85122 0.04080 0.07765 0.06718 0.14489 2.99610 R5 2.94513 -0.01800 -0.01583 -0.02808 -0.04398 2.90115 R6 2.04393 0.00105 -0.00070 -0.00017 -0.00086 2.04307 R7 2.89261 0.00537 -0.00148 0.00746 0.00583 2.89844 R8 2.78521 0.05795 0.08220 0.16224 0.24477 3.02998 R9 2.46568 0.01906 -0.00367 0.06327 0.05932 2.52500 R10 2.02256 0.00097 -0.00097 0.00731 0.00634 2.02890 R11 2.02294 0.00066 -0.00062 0.00490 0.00428 2.02722 R12 2.03293 0.00472 -0.00141 0.01711 0.01569 2.04863 R13 2.04823 -0.00144 0.00046 -0.00358 -0.00311 2.04512 R14 2.94043 0.00083 0.00751 -0.03371 -0.02650 2.91393 R15 2.04643 -0.00115 0.00018 -0.00032 -0.00014 2.04628 R16 2.03051 0.00569 -0.00279 0.02663 0.02384 2.05434 R17 2.85462 0.00367 -0.00180 -0.00136 -0.00302 2.85160 R18 2.63289 -0.00665 0.00090 -0.01035 -0.00939 2.62350 R19 2.24742 -0.00048 0.00047 -0.00020 0.00027 2.24769 R20 3.02961 -0.02620 -0.01716 -0.04505 -0.06162 2.96799 R21 2.02957 0.00269 -0.00426 0.02235 0.01809 2.04766 R22 2.85697 0.00380 -0.00395 0.00440 0.00031 2.85728 R23 2.02999 0.00348 -0.00405 0.02211 0.01806 2.04805 R24 2.61533 -0.00311 0.00126 -0.00076 0.00044 2.61576 R25 2.24856 -0.00021 0.00062 -0.00035 0.00027 2.24884 A1 2.00976 -0.00288 0.01444 -0.05480 -0.04174 1.96802 A2 1.91878 -0.00466 0.01690 -0.06674 -0.04870 1.87008 A3 1.80309 0.00648 -0.01765 0.06980 0.05126 1.85434 A4 1.95765 -0.00045 0.00697 -0.01548 -0.00881 1.94884 A5 1.82271 0.00357 -0.02158 0.08657 0.06541 1.88812 A6 1.94350 -0.00100 -0.00877 -0.00238 -0.01090 1.93260 A7 1.99292 -0.00219 0.01458 -0.04013 -0.02619 1.96673 A8 1.90967 -0.00252 0.01834 -0.06258 -0.04308 1.86659 A9 1.82719 0.00332 -0.01729 0.04679 0.02792 1.85510 A10 1.96784 -0.00256 0.00853 -0.02333 -0.01361 1.95423 A11 1.81117 0.00765 -0.02498 0.10988 0.08484 1.89602 A12 1.94838 -0.00287 -0.00936 -0.01643 -0.02578 1.92260 A13 1.98747 -0.00077 0.00647 -0.00054 0.00633 1.99380 A14 2.12021 -0.00110 -0.00010 -0.01874 -0.01932 2.10089 A15 2.16281 0.00226 -0.00875 0.02789 0.01865 2.18145 A16 1.98156 0.00161 0.00677 0.00334 0.01049 1.99205 A17 2.12202 -0.00254 -0.00003 -0.02079 -0.02118 2.10084 A18 2.16815 0.00123 -0.00869 0.02431 0.01521 2.18336 A19 1.93190 -0.00026 0.00305 -0.01702 -0.01404 1.91786 A20 1.89119 0.00004 -0.00868 0.01983 0.01093 1.90212 A21 1.90846 0.00067 0.00313 0.00898 0.01255 1.92101 A22 1.87328 -0.00015 0.00165 -0.01074 -0.00901 1.86427 A23 1.95347 0.00048 0.00293 -0.00729 -0.00433 1.94914 A24 1.90409 -0.00083 -0.00284 0.00720 0.00402 1.90811 A25 1.90259 -0.00030 0.00135 0.01712 0.01884 1.92143 A26 1.90099 -0.00128 -0.00738 0.00724 -0.00046 1.90053 A27 1.93204 0.00098 0.00396 -0.01953 -0.01558 1.91646 A28 1.90179 0.00072 -0.00218 0.00860 0.00623 1.90802 A29 1.94816 0.00030 0.00356 -0.00766 -0.00401 1.94416 A30 1.87741 -0.00046 0.00008 -0.00534 -0.00529 1.87213 A31 1.89625 0.00252 -0.00059 -0.00057 -0.00166 1.89460 A32 2.25752 -0.00066 0.00246 -0.00515 -0.00354 2.25397 A33 2.12707 -0.00171 -0.00286 0.01126 0.00754 2.13461 A34 1.87686 0.00362 -0.01456 0.04891 0.03411 1.91097 A35 1.88959 0.00144 -0.00166 0.01089 0.00885 1.89844 A36 1.85320 0.00292 -0.01871 0.04808 0.02943 1.88262 A37 1.80855 0.00151 0.00257 0.00553 0.00769 1.81623 A38 1.96954 -0.00357 0.00813 -0.03120 -0.02277 1.94677 A39 2.05890 -0.00509 0.01930 -0.07179 -0.05200 2.00690 A40 1.90543 -0.00115 -0.00353 -0.00477 -0.00825 1.89718 A41 1.89014 0.00393 -0.01212 0.03465 0.02234 1.91248 A42 1.87138 0.00368 -0.02201 0.04932 0.02661 1.89800 A43 1.81086 0.00075 0.00206 0.01143 0.01362 1.82448 A44 2.03382 -0.00369 0.02093 -0.05693 -0.03510 1.99872 A45 1.94815 -0.00313 0.01101 -0.02951 -0.01720 1.93095 A46 1.89796 0.00221 0.00060 -0.00846 -0.00876 1.88920 A47 2.24581 0.00054 0.00165 0.00611 0.00717 2.25298 A48 2.13769 -0.00264 -0.00335 0.00719 0.00325 2.14095 A49 1.97554 -0.00693 -0.00518 0.00832 0.00301 1.97855 D1 3.05826 0.00460 -0.01958 0.08520 0.06410 3.12236 D2 0.07227 0.00250 -0.00722 0.03652 0.02855 0.10082 D3 -0.99341 -0.00248 0.02391 -0.03982 -0.01625 -1.00966 D4 2.30378 -0.00458 0.03627 -0.08850 -0.05180 2.25198 D5 1.08245 -0.00230 0.01118 -0.03596 -0.02550 1.05695 D6 -1.90355 -0.00441 0.02354 -0.08463 -0.06105 -1.96459 D7 3.10160 0.00309 -0.01590 0.02723 0.01171 3.11331 D8 -1.13188 0.00278 -0.01739 0.01637 -0.00073 -1.13261 D9 0.94167 0.00219 -0.02404 0.04174 0.01811 0.95978 D10 -0.92155 -0.00501 0.02922 -0.11425 -0.08537 -1.00692 D11 1.12817 -0.00532 0.02773 -0.12511 -0.09782 1.03035 D12 -3.08147 -0.00590 0.02108 -0.09974 -0.07898 3.12274 D13 1.11408 -0.00147 0.00121 -0.01700 -0.01586 1.09822 D14 -3.11939 -0.00178 -0.00029 -0.02786 -0.02830 3.13549 D15 -1.04585 -0.00237 -0.00693 -0.00249 -0.00946 -1.05531 D16 -2.98043 -0.00087 0.00075 0.00355 0.00455 -2.97588 D17 -1.03665 0.00328 -0.00369 0.03840 0.03495 -1.00170 D18 1.19017 -0.00018 0.00697 -0.01181 -0.00441 1.18576 D19 1.19461 -0.00202 -0.00078 -0.00305 -0.00475 1.18986 D20 3.13840 0.00212 -0.00522 0.03180 0.02565 -3.11914 D21 -0.91796 -0.00134 0.00544 -0.01841 -0.01371 -0.93168 D22 -0.92177 -0.00313 0.00706 -0.03630 -0.02922 -0.95100 D23 1.02201 0.00101 0.00262 -0.00144 0.00118 1.02319 D24 -3.03435 -0.00244 0.01328 -0.05165 -0.03818 -3.07254 D25 -3.04739 -0.00544 0.02355 -0.09398 -0.06961 -3.11701 D26 -0.07001 -0.00274 0.00944 -0.03590 -0.02644 -0.09645 D27 1.01175 0.00185 -0.02264 0.02140 -0.00024 1.01151 D28 -2.29406 0.00455 -0.03675 0.07948 0.04293 -2.25112 D29 -1.07864 0.00464 -0.01037 0.04618 0.03644 -1.04219 D30 1.89874 0.00734 -0.02447 0.10426 0.07962 1.97836 D31 -0.97103 -0.00139 0.02380 -0.02489 -0.00178 -0.97282 D32 1.10207 -0.00144 0.01775 -0.00037 0.01667 1.11874 D33 -3.12036 -0.00221 0.01562 -0.01400 0.00095 -3.11942 D34 3.07408 0.00557 -0.02418 0.09765 0.07390 -3.13520 D35 -1.13600 0.00552 -0.03023 0.12217 0.09235 -1.04364 D36 0.92475 0.00475 -0.03236 0.10855 0.07663 1.00138 D37 1.04321 -0.00053 0.00774 -0.01520 -0.00713 1.03608 D38 3.11632 -0.00058 0.00169 0.00932 0.01132 3.12763 D39 -1.10612 -0.00135 -0.00044 -0.00430 -0.00440 -1.11052 D40 1.00631 -0.00320 0.00152 -0.03171 -0.03035 0.97596 D41 2.96702 -0.00088 -0.00363 -0.00297 -0.00700 2.96002 D42 -1.21158 -0.00033 -0.00777 0.00912 0.00103 -1.21055 D43 3.10110 -0.00081 0.00206 -0.00754 -0.00449 3.09661 D44 -1.22138 0.00151 -0.00309 0.02120 0.01886 -1.20252 D45 0.88321 0.00206 -0.00723 0.03328 0.02689 0.91011 D46 -1.05796 -0.00069 -0.00593 0.02355 0.01777 -1.04019 D47 0.90275 0.00163 -0.01108 0.05229 0.04112 0.94387 D48 3.00735 0.00217 -0.01522 0.06437 0.04915 3.05650 D49 -0.00727 0.00117 -0.00011 0.00793 0.00787 0.00060 D50 2.97397 0.00295 -0.01164 0.05337 0.04159 3.01557 D51 -2.98005 -0.00124 0.01312 -0.04666 -0.03345 -3.01350 D52 0.00119 0.00054 0.00159 -0.00121 0.00028 0.00147 D53 0.01678 -0.00098 -0.00047 -0.00771 -0.00825 0.00853 D54 -2.05582 0.00032 0.00886 -0.03139 -0.02265 -2.07847 D55 2.15646 0.00025 0.00801 -0.02563 -0.01765 2.13881 D56 -2.13037 -0.00146 -0.00879 0.01259 0.00376 -2.12662 D57 2.08021 -0.00015 0.00054 -0.01109 -0.01064 2.06956 D58 0.00930 -0.00023 -0.00031 -0.00533 -0.00564 0.00366 D59 2.08230 -0.00103 -0.01078 0.02572 0.01498 2.09728 D60 0.00970 0.00028 -0.00145 0.00204 0.00058 0.01028 D61 -2.06121 0.00020 -0.00230 0.00781 0.00558 -2.05563 D62 1.85348 0.00292 -0.00757 0.05891 0.05172 1.90520 D63 -0.14503 -0.00088 -0.00105 0.02404 0.02319 -0.12184 D64 -2.39186 0.00676 -0.03482 0.13097 0.09631 -2.29555 D65 -1.21443 0.00047 0.00427 -0.02848 -0.02392 -1.23835 D66 3.07025 -0.00333 0.01080 -0.06334 -0.05245 3.01780 D67 0.82342 0.00432 -0.02298 0.04358 0.02067 0.84409 D68 0.25823 -0.00066 0.00109 -0.05459 -0.05348 0.20475 D69 -2.95045 0.00160 -0.00926 0.02419 0.01540 -2.93505 D70 0.02348 -0.00051 0.00121 -0.00905 -0.00796 0.01552 D71 -1.98884 -0.00489 0.01549 -0.05235 -0.03680 -2.02564 D72 2.14574 0.00082 -0.01655 0.01186 -0.00398 2.14176 D73 2.01285 0.00489 -0.01467 0.05335 0.03847 2.05132 D74 0.00054 0.00051 -0.00039 0.01004 0.00963 0.01016 D75 -2.14807 0.00622 -0.03244 0.07425 0.04244 -2.10562 D76 -2.07960 -0.00202 0.01447 -0.03183 -0.01774 -2.09734 D77 2.19128 -0.00640 0.02875 -0.07513 -0.04659 2.14469 D78 0.04267 -0.00069 -0.00329 -0.01092 -0.01377 0.02890 D79 -1.87795 -0.00096 0.00985 -0.05738 -0.04784 -1.92579 D80 1.20097 0.00092 -0.00414 0.03068 0.02633 1.22730 D81 0.14518 -0.00019 0.00176 -0.04224 -0.04040 0.10478 D82 -3.05909 0.00169 -0.01223 0.04581 0.03377 -3.02531 D83 2.34910 -0.00608 0.03795 -0.12208 -0.08428 2.26482 D84 -0.85516 -0.00420 0.02395 -0.03403 -0.01011 -0.86528 D85 -0.25783 0.00102 -0.00156 0.06285 0.06091 -0.19692 D86 2.94176 -0.00085 0.01100 -0.01863 -0.00768 2.93407 Item Value Threshold Converged? Maximum Force 0.057948 0.000450 NO RMS Force 0.007170 0.000300 NO Maximum Displacement 0.195695 0.001800 NO RMS Displacement 0.062854 0.001200 NO Predicted change in Energy=-2.287486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209285 -0.916075 0.384079 2 6 0 0.389253 1.541892 0.241539 3 6 0 1.912724 1.393445 0.359445 4 6 0 2.336464 0.128402 0.433366 5 1 0 1.578039 -1.931908 0.426324 6 1 0 0.075960 2.573355 0.159049 7 1 0 2.550672 2.251902 0.265668 8 1 0 3.363512 -0.180471 0.409183 9 6 0 0.258209 -0.610241 1.547742 10 1 0 -0.572669 -1.306504 1.537638 11 1 0 0.783629 -0.763349 2.481398 12 6 0 -0.223321 0.852406 1.467043 13 1 0 0.087615 1.381707 2.359073 14 1 0 -1.307793 0.910742 1.418783 15 6 0 -0.784824 -1.540090 -1.037702 16 6 0 0.477006 -0.713071 -1.007419 17 6 0 -0.035672 0.768765 -1.097338 18 6 0 -1.541601 0.646429 -1.155487 19 8 0 -1.875731 -0.684060 -0.970635 20 1 0 1.164786 -1.007807 -1.791143 21 1 0 0.335862 1.322134 -1.951931 22 8 0 -0.906977 -2.721149 -1.107791 23 8 0 -2.356824 1.494284 -1.336414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.595067 0.000000 3 C 2.414398 1.535221 0.000000 4 C 1.537496 2.413790 1.336171 0.000000 5 H 1.081518 3.676227 3.342822 2.195480 0.000000 6 H 3.675756 1.081144 2.192270 3.341096 4.756582 7 H 3.442299 2.275176 1.073648 2.140855 4.298383 8 H 2.276497 3.441055 2.141138 1.072761 2.501147 9 C 1.533685 2.520916 2.857311 2.471147 2.178607 10 H 2.158354 3.273916 3.854224 3.426576 2.500339 11 H 2.145520 3.238307 3.229443 2.720468 2.493982 12 C 2.520456 1.533786 2.466210 2.853974 3.475687 13 H 3.230874 2.144899 2.707337 3.215033 4.115450 14 H 3.277736 2.159680 3.424461 3.855348 4.170571 15 C 2.527315 3.537447 4.223081 3.832798 2.807136 16 C 1.585468 2.579236 2.892579 2.498304 2.180242 17 C 2.565774 1.603397 2.511711 2.894849 3.495603 18 C 3.518387 2.545925 3.845180 4.222818 4.345354 19 O 3.377336 3.399173 4.520789 4.513745 3.929013 20 H 2.177610 3.351748 3.309146 2.759029 2.437601 21 H 3.351028 2.205098 2.798936 3.334224 4.217569 22 O 3.156348 4.655580 5.199364 4.584214 3.025180 23 O 4.635413 3.167514 4.595123 5.198529 5.507194 6 7 8 9 10 6 H 0.000000 7 H 2.497778 0.000000 8 H 4.295826 2.568608 0.000000 9 C 3.478069 3.884709 3.335254 0.000000 10 H 4.168277 4.902593 4.246749 1.084086 0.000000 11 H 4.126462 4.138072 3.360002 1.082230 1.739323 12 C 2.182220 3.331206 3.879598 1.541986 2.188131 13 H 2.502052 3.347571 4.119948 2.157596 2.887422 14 H 2.503195 4.244542 4.902156 2.186867 2.338956 15 C 4.369621 5.215698 4.598993 2.938887 2.594600 16 C 3.510282 3.835610 3.259193 2.566572 2.816256 17 C 2.201708 3.278210 3.837331 2.997411 3.396793 18 C 2.838582 4.619948 5.214603 3.482238 3.464924 19 O 3.961822 5.453564 5.441247 3.301722 2.894277 20 H 4.220605 4.095955 3.218744 3.482541 3.766796 21 H 2.467659 3.269189 4.123027 3.998477 4.462315 22 O 5.531982 6.210714 5.195511 3.586843 3.018489 23 O 3.052744 5.217679 6.210810 4.425582 4.391787 11 12 13 14 15 11 H 0.000000 12 C 2.157204 0.000000 13 H 2.258465 1.082847 0.000000 14 H 2.881975 1.087111 1.747317 0.000000 15 C 3.930322 3.508999 4.564660 3.509187 0.000000 16 C 3.502626 3.010672 3.984092 3.421803 1.509004 17 C 3.978188 2.572598 3.512503 2.822998 2.428085 18 C 4.541046 2.942440 3.942982 2.598344 2.316776 19 O 4.358327 3.321665 4.382815 2.928355 1.388295 20 H 4.296469 4.000377 4.908601 4.483091 2.156845 21 H 4.919770 3.496101 4.318556 3.772607 3.206880 22 O 4.424184 4.457292 5.462763 4.442394 1.189426 23 O 5.434615 3.580952 4.432220 3.005345 3.430428 16 17 18 19 20 16 C 0.000000 17 C 1.570592 0.000000 18 C 2.438224 1.512008 0.000000 19 O 2.353204 2.347886 1.384201 0.000000 20 H 1.083574 2.253590 3.234978 3.165879 0.000000 21 H 2.248129 1.083783 2.148434 3.143072 2.478224 22 O 2.440873 3.597051 3.427186 2.259874 2.773935 23 O 3.607111 2.443621 1.190034 2.260625 4.343843 21 22 23 21 H 0.000000 22 O 4.313393 0.000000 23 O 2.767500 4.463653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084029 1.299369 -0.006175 2 6 0 -1.114777 -1.295391 -0.031612 3 6 0 -2.355654 -0.645956 -0.660391 4 6 0 -2.341475 0.690080 -0.647648 5 1 0 -1.086969 2.380725 -0.024698 6 1 0 -1.141082 -2.375262 -0.076983 7 1 0 -3.088987 -1.249091 -1.161559 8 1 0 -3.060885 1.319225 -1.134928 9 6 0 -0.999549 0.757967 1.426283 10 1 0 -0.108748 1.139059 1.912580 11 1 0 -1.846208 1.124831 1.991793 12 6 0 -1.025114 -0.783737 1.411534 13 1 0 -1.889896 -1.133011 1.961731 14 1 0 -0.145093 -1.199554 1.895756 15 6 0 1.433525 1.153988 -0.173833 16 6 0 0.144705 0.793119 -0.870833 17 6 0 0.142928 -0.777442 -0.880606 18 6 0 1.423629 -1.162766 -0.175270 19 8 0 2.012832 -0.009637 0.313757 20 1 0 0.077315 1.257001 -1.847769 21 1 0 0.102696 -1.221005 -1.868643 22 8 0 1.934094 2.222960 -0.027326 23 8 0 1.908414 -2.240611 -0.035928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2665759 0.9183231 0.6819588 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.7845623499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.000016 0.018700 0.001145 Ang= -2.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.712053771 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012415970 0.007427087 -0.009830282 2 6 0.012968222 -0.003857069 -0.014782053 3 6 -0.002359574 -0.018194611 -0.010668178 4 6 -0.013756545 0.011229189 -0.011236314 5 1 0.000303350 0.001265589 0.001397884 6 1 0.000123072 -0.001139950 0.000839211 7 1 0.000247117 -0.002016569 0.004920167 8 1 -0.000586607 0.002147090 0.004625375 9 6 -0.005416916 -0.008716090 0.003143642 10 1 -0.001324161 0.001454221 0.000349475 11 1 0.001285093 -0.001876840 -0.001516234 12 6 -0.012424571 0.003901334 0.002074490 13 1 -0.000907404 0.001894363 -0.001987448 14 1 0.001943353 -0.001204572 0.001318929 15 6 0.000325847 0.002118784 -0.005754393 16 6 0.002557780 0.017554249 0.015061895 17 6 0.013688356 -0.004637133 0.019130248 18 6 0.005122886 -0.001479225 -0.005349922 19 8 -0.004483671 -0.003068054 -0.001392286 20 1 -0.005768970 0.002316447 -0.000052862 21 1 -0.001592655 -0.003706219 0.002167956 22 8 -0.001700546 0.000658180 0.003460921 23 8 -0.000659425 -0.002070199 0.004079779 ------------------------------------------------------------------- Cartesian Forces: Max 0.019130248 RMS 0.006930987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019218503 RMS 0.003498049 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.43D-02 DEPred=-2.29D-02 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 4.5437D+00 1.5313D+00 Trust test= 6.24D-01 RLast= 5.10D-01 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.01010 0.01224 0.01452 0.01538 Eigenvalues --- 0.02071 0.02453 0.03039 0.03055 0.03356 Eigenvalues --- 0.03408 0.03776 0.03908 0.04488 0.04613 Eigenvalues --- 0.04932 0.05315 0.05508 0.05929 0.06231 Eigenvalues --- 0.06276 0.07390 0.07832 0.07978 0.08082 Eigenvalues --- 0.08303 0.09559 0.10539 0.10875 0.11015 Eigenvalues --- 0.15456 0.15882 0.16177 0.17062 0.18290 Eigenvalues --- 0.19273 0.22119 0.24920 0.25120 0.26970 Eigenvalues --- 0.28052 0.30164 0.30875 0.33207 0.35276 Eigenvalues --- 0.35317 0.35324 0.35548 0.36684 0.36724 Eigenvalues --- 0.36875 0.36884 0.37495 0.37857 0.38383 Eigenvalues --- 0.38904 0.45845 0.49781 0.51492 0.57153 Eigenvalues --- 0.70687 1.10167 1.12173 RFO step: Lambda=-6.37384147D-03 EMin= 5.65168894D-03 Quartic linear search produced a step of -0.15966. Iteration 1 RMS(Cart)= 0.02137233 RMS(Int)= 0.00046276 Iteration 2 RMS(Cart)= 0.00045343 RMS(Int)= 0.00021623 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90545 -0.00915 0.00844 -0.02381 -0.01536 2.89009 R2 2.04377 -0.00103 -0.00056 -0.00095 -0.00151 2.04227 R3 2.89824 0.00412 -0.00196 0.02310 0.02118 2.91942 R4 2.99610 -0.01259 -0.02313 -0.00410 -0.02720 2.96890 R5 2.90115 -0.00807 0.00702 -0.02047 -0.01345 2.88770 R6 2.04307 -0.00119 0.00014 -0.00190 -0.00176 2.04130 R7 2.89844 0.00453 -0.00093 0.02085 0.01988 2.91832 R8 3.02998 -0.01922 -0.03908 -0.01271 -0.05183 2.97815 R9 2.52500 -0.01831 -0.00947 -0.03091 -0.04036 2.48464 R10 2.02890 -0.00190 -0.00101 -0.00313 -0.00414 2.02476 R11 2.02722 -0.00128 -0.00068 -0.00205 -0.00273 2.02449 R12 2.04863 0.00008 -0.00251 0.00309 0.00059 2.04921 R13 2.04512 -0.00042 0.00050 -0.00186 -0.00136 2.04375 R14 2.91393 0.00288 0.00423 0.02329 0.02752 2.94145 R15 2.04628 -0.00097 0.00002 -0.00261 -0.00258 2.04370 R16 2.05434 -0.00206 -0.00381 -0.00047 -0.00427 2.05007 R17 2.85160 0.00225 0.00048 0.00933 0.00979 2.86139 R18 2.62350 -0.00303 0.00150 -0.00701 -0.00554 2.61795 R19 2.24769 -0.00068 -0.00004 -0.00044 -0.00048 2.24721 R20 2.96799 -0.01745 0.00984 -0.03550 -0.02566 2.94233 R21 2.04766 -0.00425 -0.00289 -0.00673 -0.00961 2.03804 R22 2.85728 0.00033 -0.00005 0.00670 0.00669 2.86397 R23 2.04805 -0.00415 -0.00288 -0.00604 -0.00892 2.03913 R24 2.61576 -0.00070 -0.00007 -0.00028 -0.00036 2.61540 R25 2.24884 -0.00164 -0.00004 -0.00078 -0.00082 2.24802 A1 1.96802 0.00042 0.00666 -0.00884 -0.00170 1.96632 A2 1.87008 0.00504 0.00778 0.01423 0.02198 1.89207 A3 1.85434 -0.00378 -0.00818 -0.00317 -0.01107 1.84327 A4 1.94884 -0.00270 0.00141 -0.01266 -0.01078 1.93806 A5 1.88812 0.00295 -0.01044 0.03550 0.02486 1.91298 A6 1.93260 -0.00210 0.00174 -0.02604 -0.02440 1.90820 A7 1.96673 0.00094 0.00418 -0.00398 0.00061 1.96734 A8 1.86659 0.00469 0.00688 0.01930 0.02623 1.89282 A9 1.85510 -0.00340 -0.00446 -0.00497 -0.00894 1.84616 A10 1.95423 -0.00296 0.00217 -0.01706 -0.01463 1.93960 A11 1.89602 0.00167 -0.01355 0.03177 0.01802 1.91403 A12 1.92260 -0.00102 0.00412 -0.02589 -0.02196 1.90064 A13 1.99380 0.00196 -0.00101 0.00992 0.00867 2.00247 A14 2.10089 0.00104 0.00308 0.00544 0.00767 2.10856 A15 2.18145 -0.00279 -0.00298 -0.00687 -0.01075 2.17071 A16 1.99205 0.00187 -0.00167 0.01029 0.00847 2.00052 A17 2.10084 0.00120 0.00338 0.00538 0.00799 2.10883 A18 2.18336 -0.00289 -0.00243 -0.00796 -0.01120 2.17216 A19 1.91786 0.00284 0.00224 0.01039 0.01269 1.93056 A20 1.90212 -0.00104 -0.00174 -0.01539 -0.01705 1.88507 A21 1.92101 -0.00377 -0.00200 -0.00555 -0.00765 1.91336 A22 1.86427 -0.00048 0.00144 0.00178 0.00324 1.86751 A23 1.94914 0.00062 0.00069 -0.00604 -0.00538 1.94376 A24 1.90811 0.00191 -0.00064 0.01476 0.01416 1.92227 A25 1.92143 -0.00398 -0.00301 -0.00687 -0.01006 1.91137 A26 1.90053 -0.00065 0.00007 -0.01731 -0.01706 1.88346 A27 1.91646 0.00265 0.00249 0.01232 0.01488 1.93134 A28 1.90802 0.00175 -0.00100 0.01498 0.01398 1.92200 A29 1.94416 0.00127 0.00064 -0.00076 -0.00012 1.94404 A30 1.87213 -0.00098 0.00084 -0.00263 -0.00178 1.87034 A31 1.89460 0.00122 0.00026 0.00620 0.00645 1.90105 A32 2.25397 0.00145 0.00057 0.00454 0.00485 2.25882 A33 2.13461 -0.00267 -0.00120 -0.01068 -0.01213 2.12248 A34 1.91097 -0.00046 -0.00545 0.01745 0.01189 1.92286 A35 1.89844 0.00132 -0.00141 0.00746 0.00599 1.90443 A36 1.88262 0.00087 -0.00470 0.02270 0.01811 1.90073 A37 1.81623 0.00192 -0.00123 0.00545 0.00428 1.82052 A38 1.94677 -0.00083 0.00364 -0.02170 -0.01809 1.92867 A39 2.00690 -0.00274 0.00830 -0.02983 -0.02158 1.98532 A40 1.89718 0.00304 0.00132 0.00848 0.00969 1.90687 A41 1.91248 -0.00057 -0.00357 0.01498 0.01141 1.92389 A42 1.89800 -0.00060 -0.00425 0.01164 0.00750 1.90550 A43 1.82448 -0.00015 -0.00217 -0.00421 -0.00639 1.81809 A44 1.99872 -0.00213 0.00560 -0.01900 -0.01342 1.98530 A45 1.93095 0.00051 0.00275 -0.01090 -0.00831 1.92264 A46 1.88920 0.00292 0.00140 0.01256 0.01394 1.90314 A47 2.25298 0.00101 -0.00114 0.00493 0.00340 2.25638 A48 2.14095 -0.00392 -0.00052 -0.01709 -0.01797 2.12297 A49 1.97855 -0.00612 -0.00048 -0.01523 -0.01552 1.96303 D1 3.12236 -0.00059 -0.01023 0.01902 0.00930 3.13166 D2 0.10082 -0.00190 -0.00456 -0.04674 -0.05125 0.04956 D3 -1.00966 -0.00017 0.00259 0.00737 0.01014 -0.99951 D4 2.25198 -0.00149 0.00827 -0.05839 -0.05041 2.20158 D5 1.05695 -0.00202 0.00407 -0.01732 -0.01302 1.04394 D6 -1.96459 -0.00333 0.00975 -0.08308 -0.07357 -2.03816 D7 3.11331 -0.00290 -0.00187 -0.01808 -0.01991 3.09339 D8 -1.13261 -0.00246 0.00012 -0.01894 -0.01881 -1.15142 D9 0.95978 -0.00305 -0.00289 -0.01375 -0.01650 0.94328 D10 -1.00692 -0.00064 0.01363 -0.02748 -0.01392 -1.02084 D11 1.03035 -0.00020 0.01562 -0.02833 -0.01282 1.01753 D12 3.12274 -0.00079 0.01261 -0.02315 -0.01051 3.11223 D13 1.09822 -0.00015 0.00253 -0.00878 -0.00612 1.09209 D14 3.13549 0.00028 0.00452 -0.00963 -0.00502 3.13047 D15 -1.05531 -0.00031 0.00151 -0.00445 -0.00271 -1.05802 D16 -2.97588 -0.00100 -0.00073 -0.00338 -0.00441 -2.98030 D17 -1.00170 0.00173 -0.00558 0.01610 0.01024 -0.99145 D18 1.18576 -0.00025 0.00070 -0.00129 -0.00082 1.18494 D19 1.18986 -0.00096 0.00076 -0.01033 -0.00954 1.18032 D20 -3.11914 0.00176 -0.00410 0.00915 0.00511 -3.11403 D21 -0.93168 -0.00021 0.00219 -0.00825 -0.00595 -0.93763 D22 -0.95100 0.00177 0.00467 -0.00156 0.00322 -0.94778 D23 1.02319 0.00450 -0.00019 0.01791 0.01788 1.04106 D24 -3.07254 0.00252 0.00610 0.00052 0.00681 -3.06573 D25 -3.11701 0.00036 0.01111 -0.02447 -0.01373 -3.13074 D26 -0.09645 0.00189 0.00422 0.04762 0.05196 -0.04448 D27 1.01151 0.00019 0.00004 -0.01399 -0.01426 0.99724 D28 -2.25112 0.00172 -0.00686 0.05810 0.05143 -2.19969 D29 -1.04219 0.00076 -0.00582 0.00892 0.00290 -1.03929 D30 1.97836 0.00229 -0.01271 0.08101 0.06860 2.04696 D31 -0.97282 0.00321 0.00028 0.02539 0.02555 -0.94727 D32 1.11874 0.00254 -0.00266 0.02888 0.02626 1.14500 D33 -3.11942 0.00249 -0.00015 0.02268 0.02251 -3.09690 D34 -3.13520 0.00067 -0.01180 0.02794 0.01614 -3.11906 D35 -1.04364 0.00001 -0.01475 0.03143 0.01686 -1.02679 D36 1.00138 -0.00004 -0.01224 0.02522 0.01311 1.01449 D37 1.03608 0.00125 0.00114 0.01693 0.01780 1.05388 D38 3.12763 0.00058 -0.00181 0.02043 0.01851 -3.13704 D39 -1.11052 0.00054 0.00070 0.01422 0.01477 -1.09576 D40 0.97596 -0.00107 0.00485 -0.01240 -0.00731 0.96865 D41 2.96002 0.00007 0.00112 -0.00496 -0.00351 2.95650 D42 -1.21055 -0.00003 -0.00016 -0.00196 -0.00195 -1.21250 D43 3.09661 -0.00099 0.00072 -0.00255 -0.00187 3.09474 D44 -1.20252 0.00016 -0.00301 0.00489 0.00193 -1.20059 D45 0.91011 0.00006 -0.00429 0.00789 0.00349 0.91360 D46 -1.04019 -0.00423 -0.00284 -0.01947 -0.02241 -1.06260 D47 0.94387 -0.00308 -0.00657 -0.01203 -0.01861 0.92526 D48 3.05650 -0.00318 -0.00785 -0.00903 -0.01705 3.03945 D49 0.00060 -0.00006 -0.00126 0.00380 0.00256 0.00316 D50 3.01557 0.00167 -0.00664 0.07432 0.06722 3.08279 D51 -3.01350 -0.00200 0.00534 -0.07320 -0.06735 -3.08085 D52 0.00147 -0.00026 -0.00004 -0.00268 -0.00269 -0.00122 D53 0.00853 0.00011 0.00132 -0.00691 -0.00556 0.00297 D54 -2.07847 0.00226 0.00362 0.00925 0.01295 -2.06552 D55 2.13881 0.00159 0.00282 0.00346 0.00627 2.14508 D56 -2.12662 -0.00128 -0.00060 -0.01213 -0.01271 -2.13933 D57 2.06956 0.00087 0.00170 0.00403 0.00580 2.07536 D58 0.00366 0.00019 0.00090 -0.00176 -0.00088 0.00278 D59 2.09728 -0.00228 -0.00239 -0.02006 -0.02247 2.07481 D60 0.01028 -0.00013 -0.00009 -0.00390 -0.00396 0.00631 D61 -2.05563 -0.00081 -0.00089 -0.00969 -0.01064 -2.06627 D62 1.90520 0.00141 -0.00826 0.02652 0.01830 1.92351 D63 -0.12184 -0.00090 -0.00370 0.00720 0.00359 -0.11825 D64 -2.29555 0.00167 -0.01538 0.05252 0.03708 -2.25847 D65 -1.23835 0.00249 0.00382 0.06048 0.06441 -1.17394 D66 3.01780 0.00018 0.00838 0.04116 0.04969 3.06749 D67 0.84409 0.00275 -0.00330 0.08648 0.08318 0.92727 D68 0.20475 0.00045 0.00854 -0.02201 -0.01350 0.19124 D69 -2.93505 -0.00054 -0.00246 -0.05319 -0.05534 -2.99039 D70 0.01552 -0.00041 0.00127 -0.00194 -0.00065 0.01487 D71 -2.02564 -0.00107 0.00588 -0.02098 -0.01504 -2.04067 D72 2.14176 -0.00037 0.00064 0.00650 0.00704 2.14880 D73 2.05132 0.00063 -0.00614 0.02422 0.01802 2.06934 D74 0.01016 -0.00004 -0.00154 0.00518 0.00364 0.01380 D75 -2.10562 0.00067 -0.00678 0.03265 0.02571 -2.07991 D76 -2.09734 -0.00066 0.00283 -0.01669 -0.01381 -2.11114 D77 2.14469 -0.00133 0.00744 -0.03574 -0.02819 2.11650 D78 0.02890 -0.00062 0.00220 -0.00826 -0.00611 0.02279 D79 -1.92579 -0.00230 0.00764 -0.03079 -0.02314 -1.94893 D80 1.22730 -0.00340 -0.00420 -0.07041 -0.07468 1.15262 D81 0.10478 0.00088 0.00645 -0.01620 -0.00994 0.09484 D82 -3.02531 -0.00023 -0.00539 -0.05582 -0.06149 -3.08680 D83 2.26482 -0.00150 0.01346 -0.04794 -0.03448 2.23033 D84 -0.86528 -0.00261 0.00161 -0.08756 -0.08603 -0.95131 D85 -0.19692 -0.00072 -0.00973 0.02466 0.01509 -0.18183 D86 2.93407 0.00033 0.00123 0.06135 0.06210 2.99617 Item Value Threshold Converged? Maximum Force 0.019219 0.000450 NO RMS Force 0.003498 0.000300 NO Maximum Displacement 0.131795 0.001800 NO RMS Displacement 0.021542 0.001200 NO Predicted change in Energy=-4.161610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222541 -0.912768 0.375881 2 6 0 0.403580 1.541248 0.227227 3 6 0 1.919697 1.379612 0.329063 4 6 0 2.336234 0.134945 0.406767 5 1 0 1.600302 -1.923779 0.431656 6 1 0 0.098149 2.574815 0.154395 7 1 0 2.566843 2.232331 0.283303 8 1 0 3.366099 -0.159132 0.431514 9 6 0 0.245722 -0.620757 1.536591 10 1 0 -0.586723 -1.315481 1.518928 11 1 0 0.773441 -0.783158 2.466536 12 6 0 -0.244373 0.854026 1.449017 13 1 0 0.054488 1.398603 2.334295 14 1 0 -1.326227 0.908491 1.389661 15 6 0 -0.782871 -1.533957 -1.036256 16 6 0 0.481362 -0.701722 -0.993201 17 6 0 -0.022949 0.768879 -1.078605 18 6 0 -1.531704 0.640558 -1.142394 19 8 0 -1.879163 -0.688992 -0.977909 20 1 0 1.144852 -0.980726 -1.796364 21 1 0 0.341598 1.303864 -1.941894 22 8 0 -0.908048 -2.716118 -1.067071 23 8 0 -2.355246 1.489958 -1.266671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591329 0.000000 3 C 2.396503 1.528106 0.000000 4 C 1.529369 2.396888 1.314814 0.000000 5 H 1.080721 3.671559 3.320381 2.186449 0.000000 6 H 3.671042 1.080211 2.185648 3.320494 4.750862 7 H 3.421603 2.271662 1.071458 2.113635 4.269597 8 H 2.272862 3.421921 2.114310 1.071315 2.496401 9 C 1.544892 2.532512 2.874333 2.493557 2.180283 10 H 2.177652 3.287870 3.868003 3.447363 2.516995 11 H 2.142272 3.248718 3.249657 2.743699 2.474965 12 C 2.534762 1.544309 2.492737 2.874525 3.486265 13 H 3.246870 2.140549 2.738672 3.243233 4.128897 14 H 3.292560 2.178042 3.447150 3.870152 4.183790 15 C 2.530154 3.530005 4.202005 3.820519 2.825993 16 C 1.571073 2.554683 2.854670 2.469913 2.185330 17 C 2.548472 1.575968 2.475560 2.859011 3.488013 18 C 3.507684 2.536224 3.824076 4.197201 4.343146 19 O 3.391664 3.411340 4.518699 4.512845 3.951993 20 H 2.174696 3.317341 3.269407 2.741879 2.461882 21 H 3.325898 2.182951 2.766474 3.295627 4.199495 22 O 3.142227 4.639045 5.169172 4.563565 3.027507 23 O 4.612117 3.137751 4.564393 5.162019 5.494021 6 7 8 9 10 6 H 0.000000 7 H 2.495669 0.000000 8 H 4.269749 2.525841 0.000000 9 C 3.484814 3.885672 3.342311 0.000000 10 H 4.179163 4.904969 4.259625 1.084398 0.000000 11 H 4.132554 4.132309 3.354489 1.081508 1.741085 12 C 2.180478 3.340891 3.885525 1.556550 2.197465 13 H 2.477367 3.348672 4.124788 2.179613 2.905550 14 H 2.516220 4.258236 4.906708 2.198002 2.347259 15 C 4.367591 5.210253 4.610687 2.917444 2.571997 16 C 3.492782 3.819340 3.262809 2.542032 2.797909 17 C 2.190059 3.271621 3.824566 2.973637 3.377806 18 C 2.842435 4.622169 5.206262 3.453567 3.435362 19 O 3.980492 5.467335 5.457105 3.292795 2.880465 20 H 4.188427 4.082990 3.251522 3.470822 3.755206 21 H 2.463536 3.281047 4.113518 3.976583 4.438472 22 O 5.522535 6.195605 5.201179 3.535644 2.958450 23 O 3.035703 5.213492 6.191697 4.367886 4.331018 11 12 13 14 15 11 H 0.000000 12 C 2.179831 0.000000 13 H 2.300970 1.081479 0.000000 14 H 2.903437 1.084849 1.743248 0.000000 15 C 3.905811 3.488413 4.545513 3.485091 0.000000 16 C 3.472999 2.985209 3.958006 3.396792 1.514184 17 C 3.951086 2.538730 3.471373 2.794702 2.425351 18 C 4.512765 2.901415 3.895896 2.554470 2.302288 19 O 4.348491 3.308083 4.366664 2.909137 1.385361 20 H 4.283609 3.978538 4.890035 4.452654 2.144748 21 H 4.896571 3.470446 4.286863 3.746627 3.183997 22 O 4.364644 4.417816 5.424638 4.398659 1.189170 23 O 5.375181 3.497879 4.333834 2.907419 3.416067 16 17 18 19 20 16 C 0.000000 17 C 1.557013 0.000000 18 C 2.424131 1.515546 0.000000 19 O 2.360609 2.362427 1.384011 0.000000 20 H 1.078487 2.222623 3.196903 3.146370 0.000000 21 H 2.223045 1.079061 2.142063 3.135686 2.426056 22 O 2.448206 3.595656 3.414952 2.249501 2.785293 23 O 3.595079 2.448455 1.189599 2.248969 4.316890 21 22 23 21 H 0.000000 22 O 4.299673 0.000000 23 O 2.786310 4.452561 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083667 1.303287 0.003327 2 6 0 -1.121440 -1.287405 -0.039985 3 6 0 -2.353232 -0.621003 -0.651300 4 6 0 -2.336146 0.693491 -0.627874 5 1 0 -1.098268 2.383892 -0.002762 6 1 0 -1.164485 -2.365781 -0.085889 7 1 0 -3.127105 -1.207942 -1.103677 8 1 0 -3.092880 1.317275 -1.059109 9 6 0 -0.948049 0.758456 1.442583 10 1 0 -0.042486 1.131377 1.908204 11 1 0 -1.779823 1.134906 2.022322 12 6 0 -0.973297 -0.797680 1.417106 13 1 0 -1.820809 -1.165298 1.979402 14 1 0 -0.081565 -1.215284 1.872428 15 6 0 1.433378 1.143401 -0.198180 16 6 0 0.120689 0.787453 -0.863688 17 6 0 0.107269 -0.769417 -0.880008 18 6 0 1.406248 -1.158722 -0.203271 19 8 0 2.029278 -0.016694 0.269056 20 1 0 0.061303 1.232650 -1.844202 21 1 0 0.062837 -1.193254 -1.871350 22 8 0 1.924292 2.211716 -0.019768 23 8 0 1.868025 -2.240486 -0.025240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2731138 0.9280038 0.6887099 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.5297549441 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001740 -0.006451 0.002107 Ang= -0.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.716639075 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004375413 0.004111651 -0.006714969 2 6 0.004577459 -0.003230632 -0.008660202 3 6 -0.008081637 0.005203807 -0.002900500 4 6 -0.003976690 -0.009605286 -0.002194772 5 1 -0.000290461 0.000512070 -0.000479942 6 1 -0.000076759 -0.000457835 -0.000520327 7 1 -0.000207959 0.000182056 0.002208529 8 1 -0.000054751 0.000028962 0.002274967 9 6 -0.000403341 -0.000565091 0.001945297 10 1 0.000421841 0.000996166 -0.000907677 11 1 -0.000260055 0.000169651 0.000460297 12 6 -0.000276366 0.000382931 0.002238992 13 1 -0.000447104 -0.000328208 0.000730273 14 1 0.001475428 -0.000357335 -0.000621233 15 6 -0.000726335 -0.001222256 0.002402104 16 6 -0.001059598 0.009284966 0.007114688 17 6 0.004276436 -0.006119528 0.008657338 18 6 -0.001275676 0.001930862 0.002078694 19 8 0.002040440 -0.000004320 -0.004879805 20 1 -0.001452051 0.000323214 -0.001673258 21 1 -0.000337106 -0.001354291 -0.001021904 22 8 0.001152612 -0.000890644 0.000226112 23 8 0.000606260 0.001009091 0.000237299 ------------------------------------------------------------------- Cartesian Forces: Max 0.009605286 RMS 0.003304504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007850955 RMS 0.001461658 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -4.59D-03 DEPred=-4.16D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 4.5437D+00 9.4243D-01 Trust test= 1.10D+00 RLast= 3.14D-01 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.01010 0.01134 0.01458 0.01546 Eigenvalues --- 0.02077 0.02278 0.03009 0.03131 0.03395 Eigenvalues --- 0.03436 0.03839 0.03921 0.04536 0.04604 Eigenvalues --- 0.04932 0.05314 0.05483 0.05864 0.06187 Eigenvalues --- 0.06345 0.07376 0.07766 0.07934 0.08233 Eigenvalues --- 0.08315 0.10018 0.10597 0.10821 0.11060 Eigenvalues --- 0.15763 0.15878 0.16132 0.17164 0.18240 Eigenvalues --- 0.19381 0.22425 0.24660 0.25062 0.26024 Eigenvalues --- 0.28056 0.29382 0.30878 0.33296 0.34428 Eigenvalues --- 0.35317 0.35324 0.35395 0.36670 0.36705 Eigenvalues --- 0.36875 0.36900 0.37370 0.37581 0.38157 Eigenvalues --- 0.39017 0.45829 0.49338 0.51458 0.55995 Eigenvalues --- 0.70612 1.10191 1.12173 RFO step: Lambda=-2.51350336D-03 EMin= 5.69843993D-03 Quartic linear search produced a step of 0.24262. Iteration 1 RMS(Cart)= 0.01933264 RMS(Int)= 0.00058003 Iteration 2 RMS(Cart)= 0.00058563 RMS(Int)= 0.00021173 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00021173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89009 -0.00785 -0.00373 -0.01237 -0.01605 2.87404 R2 2.04227 -0.00061 -0.00037 -0.00126 -0.00163 2.04064 R3 2.91942 0.00092 0.00514 0.00694 0.01204 2.93146 R4 2.96890 -0.00533 -0.00660 -0.03422 -0.04081 2.92808 R5 2.88770 -0.00722 -0.00326 -0.01080 -0.01396 2.87374 R6 2.04130 -0.00038 -0.00043 -0.00057 -0.00100 2.04031 R7 2.91832 0.00123 0.00482 0.00847 0.01322 2.93154 R8 2.97815 -0.00711 -0.01258 -0.03914 -0.05172 2.92643 R9 2.48464 0.00390 -0.00979 0.01211 0.00249 2.48713 R10 2.02476 -0.00008 -0.00100 -0.00040 -0.00140 2.02336 R11 2.02449 -0.00001 -0.00066 -0.00018 -0.00084 2.02365 R12 2.04921 -0.00095 0.00014 -0.00283 -0.00269 2.04653 R13 2.04375 0.00024 -0.00033 0.00029 -0.00004 2.04372 R14 2.94145 -0.00137 0.00668 -0.00377 0.00272 2.94418 R15 2.04370 0.00031 -0.00063 0.00079 0.00017 2.04387 R16 2.05007 -0.00146 -0.00104 -0.00427 -0.00531 2.04476 R17 2.86139 -0.00037 0.00237 0.00049 0.00292 2.86431 R18 2.61795 -0.00039 -0.00135 -0.00008 -0.00153 2.61642 R19 2.24721 0.00076 -0.00012 0.00043 0.00032 2.24752 R20 2.94233 -0.00663 -0.00623 -0.01715 -0.02324 2.91909 R21 2.03804 0.00027 -0.00233 0.00256 0.00022 2.03827 R22 2.86397 -0.00063 0.00162 -0.00054 0.00110 2.86506 R23 2.03913 0.00003 -0.00216 0.00141 -0.00076 2.03837 R24 2.61540 0.00014 -0.00009 0.00276 0.00256 2.61796 R25 2.24802 0.00028 -0.00020 -0.00054 -0.00074 2.24728 A1 1.96632 -0.00036 -0.00041 -0.00051 -0.00115 1.96517 A2 1.89207 0.00039 0.00533 -0.01480 -0.00939 1.88268 A3 1.84327 0.00043 -0.00269 0.01822 0.01537 1.85864 A4 1.93806 -0.00013 -0.00261 -0.00534 -0.00801 1.93006 A5 1.91298 0.00068 0.00603 0.00867 0.01462 1.92760 A6 1.90820 -0.00103 -0.00592 -0.00552 -0.01127 1.89693 A7 1.96734 -0.00034 0.00015 -0.00028 -0.00037 1.96697 A8 1.89282 0.00005 0.00636 -0.01801 -0.01155 1.88127 A9 1.84616 0.00065 -0.00217 0.01878 0.01652 1.86268 A10 1.93960 -0.00007 -0.00355 -0.00433 -0.00796 1.93163 A11 1.91403 0.00030 0.00437 0.00592 0.01022 1.92425 A12 1.90064 -0.00057 -0.00533 -0.00121 -0.00643 1.89421 A13 2.00247 -0.00038 0.00210 -0.00280 -0.00092 2.00155 A14 2.10856 0.00013 0.00186 0.00065 0.00179 2.11035 A15 2.17071 0.00025 -0.00261 0.00389 0.00056 2.17127 A16 2.00052 -0.00041 0.00206 -0.00157 0.00028 2.00080 A17 2.10883 0.00024 0.00194 0.00088 0.00218 2.11100 A18 2.17216 0.00017 -0.00272 0.00251 -0.00085 2.17131 A19 1.93056 -0.00007 0.00308 -0.00977 -0.00677 1.92378 A20 1.88507 0.00066 -0.00414 0.01110 0.00699 1.89206 A21 1.91336 -0.00066 -0.00186 -0.00305 -0.00498 1.90838 A22 1.86751 0.00013 0.00079 0.00504 0.00588 1.87339 A23 1.94376 -0.00029 -0.00130 -0.00685 -0.00827 1.93549 A24 1.92227 0.00029 0.00344 0.00435 0.00783 1.93010 A25 1.91137 -0.00072 -0.00244 -0.00075 -0.00331 1.90806 A26 1.88346 0.00106 -0.00414 0.01541 0.01129 1.89476 A27 1.93134 -0.00032 0.00361 -0.01259 -0.00902 1.92233 A28 1.92200 0.00019 0.00339 0.00417 0.00759 1.92959 A29 1.94404 -0.00008 -0.00003 -0.00781 -0.00796 1.93608 A30 1.87034 -0.00006 -0.00043 0.00246 0.00208 1.87243 A31 1.90105 -0.00107 0.00157 -0.00258 -0.00196 1.89909 A32 2.25882 -0.00084 0.00118 -0.00512 -0.00381 2.25501 A33 2.12248 0.00195 -0.00294 0.00936 0.00655 2.12903 A34 1.92286 -0.00103 0.00288 0.00748 0.01045 1.93331 A35 1.90443 0.00108 0.00145 0.00704 0.00843 1.91286 A36 1.90073 0.00050 0.00439 0.01882 0.02339 1.92412 A37 1.82052 0.00116 0.00104 0.00445 0.00505 1.82557 A38 1.92867 -0.00065 -0.00439 -0.01992 -0.02454 1.90413 A39 1.98532 -0.00106 -0.00524 -0.01799 -0.02341 1.96192 A40 1.90687 0.00116 0.00235 0.00445 0.00678 1.91365 A41 1.92389 -0.00118 0.00277 0.00559 0.00843 1.93232 A42 1.90550 0.00036 0.00182 0.01699 0.01890 1.92440 A43 1.81809 0.00126 -0.00155 0.00900 0.00706 1.82515 A44 1.98530 -0.00113 -0.00326 -0.01861 -0.02194 1.96336 A45 1.92264 -0.00050 -0.00202 -0.01759 -0.01970 1.90294 A46 1.90314 -0.00117 0.00338 -0.00642 -0.00399 1.89916 A47 2.25638 -0.00066 0.00082 -0.00161 -0.00057 2.25581 A48 2.12297 0.00187 -0.00436 0.00927 0.00513 2.12810 A49 1.96303 0.00003 -0.00377 0.01232 0.00723 1.97025 D1 3.13166 -0.00082 0.00226 0.00085 0.00312 3.13478 D2 0.04956 -0.00098 -0.01243 -0.03143 -0.04395 0.00561 D3 -0.99951 -0.00094 0.00246 -0.01694 -0.01442 -1.01394 D4 2.20158 -0.00110 -0.01223 -0.04921 -0.06149 2.14008 D5 1.04394 -0.00173 -0.00316 -0.02108 -0.02420 1.01974 D6 -2.03816 -0.00188 -0.01785 -0.05336 -0.07127 -2.10943 D7 3.09339 -0.00015 -0.00483 -0.00565 -0.01046 3.08293 D8 -1.15142 0.00035 -0.00456 0.00151 -0.00307 -1.15449 D9 0.94328 0.00071 -0.00400 0.01166 0.00771 0.95099 D10 -1.02084 -0.00042 -0.00338 -0.02009 -0.02347 -1.04431 D11 1.01753 0.00008 -0.00311 -0.01293 -0.01608 1.00145 D12 3.11223 0.00044 -0.00255 -0.00278 -0.00530 3.10693 D13 1.09209 -0.00033 -0.00149 -0.01633 -0.01772 1.07437 D14 3.13047 0.00017 -0.00122 -0.00917 -0.01033 3.12013 D15 -1.05802 0.00053 -0.00066 0.00097 0.00044 -1.05757 D16 -2.98030 -0.00092 -0.00107 0.00061 -0.00025 -2.98055 D17 -0.99145 0.00051 0.00249 0.01391 0.01643 -0.97503 D18 1.18494 0.00021 -0.00020 0.00852 0.00839 1.19333 D19 1.18032 -0.00111 -0.00232 -0.01428 -0.01656 1.16376 D20 -3.11403 0.00031 0.00124 -0.00099 0.00012 -3.11390 D21 -0.93763 0.00002 -0.00144 -0.00638 -0.00791 -0.94554 D22 -0.94778 -0.00073 0.00078 -0.00966 -0.00864 -0.95642 D23 1.04106 0.00069 0.00434 0.00363 0.00804 1.04910 D24 -3.06573 0.00040 0.00165 -0.00176 0.00000 -3.06573 D25 -3.13074 0.00077 -0.00333 -0.00275 -0.00610 -3.13684 D26 -0.04448 0.00089 0.01261 0.03053 0.04320 -0.00128 D27 0.99724 0.00105 -0.00346 0.01599 0.01246 1.00971 D28 -2.19969 0.00118 0.01248 0.04928 0.06177 -2.13792 D29 -1.03929 0.00136 0.00070 0.01643 0.01713 -1.02217 D30 2.04696 0.00148 0.01664 0.04971 0.06643 2.11339 D31 -0.94727 -0.00089 0.00620 -0.01864 -0.01250 -0.95977 D32 1.14500 -0.00045 0.00637 -0.00487 0.00153 1.14653 D33 -3.09690 -0.00008 0.00546 0.00016 0.00560 -3.09130 D34 -3.11906 -0.00045 0.00392 -0.00282 0.00104 -3.11802 D35 -1.02679 -0.00001 0.00409 0.01095 0.01507 -1.01172 D36 1.01449 0.00037 0.00318 0.01598 0.01914 1.03364 D37 1.05388 -0.00040 0.00432 -0.00666 -0.00248 1.05140 D38 -3.13704 0.00004 0.00449 0.00711 0.01155 -3.12548 D39 -1.09576 0.00042 0.00358 0.01214 0.01563 -1.08013 D40 0.96865 -0.00049 -0.00177 -0.00985 -0.01162 0.95702 D41 2.95650 0.00103 -0.00085 0.00646 0.00544 2.96194 D42 -1.21250 -0.00010 -0.00047 -0.00090 -0.00140 -1.21390 D43 3.09474 -0.00035 -0.00045 0.00428 0.00393 3.09867 D44 -1.20059 0.00117 0.00047 0.02059 0.02099 -1.17960 D45 0.91360 0.00005 0.00085 0.01323 0.01415 0.92775 D46 -1.06260 -0.00061 -0.00544 0.00188 -0.00362 -1.06621 D47 0.92526 0.00091 -0.00452 0.01819 0.01344 0.93871 D48 3.03945 -0.00022 -0.00414 0.01083 0.00661 3.04605 D49 0.00316 -0.00010 0.00062 0.00072 0.00135 0.00451 D50 3.08279 0.00006 0.01631 0.03426 0.05040 3.13319 D51 -3.08085 -0.00023 -0.01634 -0.03378 -0.04996 -3.13081 D52 -0.00122 -0.00006 -0.00065 -0.00024 -0.00091 -0.00213 D53 0.00297 0.00026 -0.00135 0.00511 0.00376 0.00674 D54 -2.06552 -0.00071 0.00314 -0.01581 -0.01266 -2.07819 D55 2.14508 -0.00070 0.00152 -0.01663 -0.01510 2.12998 D56 -2.13933 0.00100 -0.00308 0.02426 0.02116 -2.11817 D57 2.07536 0.00003 0.00141 0.00334 0.00473 2.08009 D58 0.00278 0.00004 -0.00021 0.00252 0.00230 0.00508 D59 2.07481 0.00084 -0.00545 0.01949 0.01405 2.08886 D60 0.00631 -0.00013 -0.00096 -0.00142 -0.00238 0.00393 D61 -2.06627 -0.00012 -0.00258 -0.00224 -0.00482 -2.07108 D62 1.92351 0.00199 0.00444 0.06253 0.06705 1.99056 D63 -0.11825 0.00059 0.00087 0.04837 0.04930 -0.06895 D64 -2.25847 0.00152 0.00900 0.07801 0.08695 -2.17152 D65 -1.17394 0.00075 0.01563 0.01834 0.03408 -1.13986 D66 3.06749 -0.00065 0.01206 0.00418 0.01633 3.08382 D67 0.92727 0.00028 0.02018 0.03383 0.05398 0.98125 D68 0.19124 -0.00114 -0.00328 -0.08274 -0.08615 0.10509 D69 -2.99039 -0.00009 -0.01343 -0.04307 -0.05631 -3.04670 D70 0.01487 -0.00007 -0.00016 -0.00202 -0.00219 0.01267 D71 -2.04067 0.00009 -0.00365 -0.01535 -0.01907 -2.05974 D72 2.14880 0.00049 0.00171 0.01039 0.01195 2.16075 D73 2.06934 -0.00014 0.00437 0.01229 0.01675 2.08609 D74 0.01380 0.00002 0.00088 -0.00103 -0.00013 0.01367 D75 -2.07991 0.00041 0.00624 0.02470 0.03089 -2.04902 D76 -2.11114 -0.00077 -0.00335 -0.01916 -0.02233 -2.13347 D77 2.11650 -0.00061 -0.00684 -0.03248 -0.03921 2.07729 D78 0.02279 -0.00022 -0.00148 -0.00675 -0.00819 0.01460 D79 -1.94893 -0.00211 -0.00561 -0.05952 -0.06515 -2.01407 D80 1.15262 -0.00088 -0.01812 -0.02341 -0.04159 1.11103 D81 0.09484 -0.00063 -0.00241 -0.04679 -0.04920 0.04564 D82 -3.08680 0.00060 -0.01492 -0.01068 -0.02564 -3.11244 D83 2.23033 -0.00148 -0.00837 -0.07294 -0.08127 2.14907 D84 -0.95131 -0.00025 -0.02087 -0.03683 -0.05771 -1.00901 D85 -0.18183 0.00113 0.00366 0.08233 0.08608 -0.09574 D86 2.99617 0.00007 0.01507 0.04976 0.06472 3.06089 Item Value Threshold Converged? Maximum Force 0.007851 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.099672 0.001800 NO RMS Displacement 0.019249 0.001200 NO Predicted change in Energy=-1.570171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229673 -0.909683 0.358862 2 6 0 0.409105 1.536971 0.205716 3 6 0 1.917259 1.379407 0.320724 4 6 0 2.335089 0.133999 0.401872 5 1 0 1.609132 -1.918771 0.420916 6 1 0 0.102170 2.569792 0.136519 7 1 0 2.560888 2.235060 0.326395 8 1 0 3.363107 -0.155471 0.480280 9 6 0 0.255803 -0.620166 1.531111 10 1 0 -0.580744 -1.307285 1.501270 11 1 0 0.780466 -0.791376 2.461183 12 6 0 -0.234215 0.856088 1.442275 13 1 0 0.054924 1.406148 2.327498 14 1 0 -1.313105 0.901757 1.373547 15 6 0 -0.786499 -1.535305 -1.022331 16 6 0 0.475143 -0.696441 -0.977584 17 6 0 -0.024330 0.762769 -1.063501 18 6 0 -1.534438 0.645758 -1.130730 19 8 0 -1.883856 -0.691076 -1.030653 20 1 0 1.106872 -0.964488 -1.809725 21 1 0 0.329001 1.268441 -1.948352 22 8 0 -0.902111 -2.718910 -1.037649 23 8 0 -2.351731 1.503519 -1.233173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.585131 0.000000 3 C 2.390432 1.520717 0.000000 4 C 1.520877 2.390862 1.316134 0.000000 5 H 1.079860 3.664496 3.314055 2.177440 0.000000 6 H 3.664348 1.079684 2.178416 3.315030 4.743313 7 H 3.415054 2.265405 1.070716 2.114506 4.262521 8 H 2.266080 3.415534 2.114660 1.070870 2.487806 9 C 1.551261 2.536417 2.867711 2.483420 2.179543 10 H 2.177336 3.278422 3.853832 3.433374 2.517267 11 H 2.153030 3.262858 3.253639 2.741156 2.473943 12 C 2.536671 1.551303 2.482052 2.864467 3.484386 13 H 3.258626 2.155115 2.737910 3.244311 4.135905 14 H 3.282776 2.175622 3.431011 3.852651 4.171613 15 C 2.522706 3.518017 4.196385 3.815657 2.822952 16 C 1.549476 2.528377 2.841557 2.460067 2.176195 17 C 2.528387 1.548602 2.462943 2.847723 3.473090 18 C 3.504082 2.521449 3.815648 4.193328 4.343552 19 O 3.416519 3.427896 4.534489 4.531266 3.976840 20 H 2.172752 3.287275 3.269462 2.757962 2.477636 21 H 3.298283 2.172219 2.771928 3.291641 4.172588 22 O 3.125388 4.623610 5.156571 4.548712 3.012304 23 O 4.602671 3.113477 4.544697 5.149295 5.489674 6 7 8 9 10 6 H 0.000000 7 H 2.488653 0.000000 8 H 4.263677 2.526237 0.000000 9 C 3.484870 3.862263 3.312933 0.000000 10 H 4.166610 4.878359 4.233563 1.082974 0.000000 11 H 4.142656 4.109323 3.316381 1.081489 1.743699 12 C 2.180581 3.310491 3.858680 1.557991 2.191745 13 H 2.481268 3.312305 4.098163 2.186443 2.906793 14 H 2.513082 4.228717 4.876742 2.191472 2.330779 15 C 4.357119 5.219168 4.623960 2.905846 2.542222 16 C 3.471111 3.826799 3.279993 2.519420 2.762742 17 C 2.172874 3.283718 3.834208 2.953472 3.342570 18 C 2.826006 4.628259 5.217592 3.448612 3.413405 19 O 3.992474 5.491776 5.486384 3.338534 2.913495 20 H 4.157935 4.112697 3.315000 3.464688 3.732057 21 H 2.468128 3.330187 4.139031 3.959654 4.400215 22 O 5.509775 6.196354 5.202635 3.513406 2.922682 23 O 3.005765 5.205884 6.192539 4.353222 4.302812 11 12 13 14 15 11 H 0.000000 12 C 2.186753 0.000000 13 H 2.318059 1.081567 0.000000 14 H 2.903910 1.082041 1.742394 0.000000 15 C 3.891488 3.478227 4.536683 3.457863 0.000000 16 C 3.453600 2.961293 3.939675 3.358554 1.515729 17 C 3.935285 2.516282 3.452404 2.760337 2.421516 18 C 4.508434 2.890532 3.881186 2.527039 2.308289 19 O 4.393358 3.351180 4.408446 2.939906 1.384552 20 H 4.286860 3.960873 4.882943 4.412752 2.128538 21 H 4.887808 3.461734 4.286838 3.723705 3.156397 22 O 4.334545 4.401900 5.408904 4.369440 1.189337 23 O 5.359615 3.472904 4.298820 2.869817 3.424742 16 17 18 19 20 16 C 0.000000 17 C 1.544717 0.000000 18 C 2.421439 1.516125 0.000000 19 O 2.359602 2.360632 1.385364 0.000000 20 H 1.078606 2.195424 3.167088 3.102606 0.000000 21 H 2.196477 1.078660 2.128061 3.094934 2.368601 22 O 2.447614 3.590719 3.424834 2.252994 2.776709 23 O 3.591152 2.448325 1.189209 2.253036 4.287821 21 22 23 21 H 0.000000 22 O 4.271298 0.000000 23 O 2.784433 4.468617 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082938 1.300502 -0.012881 2 6 0 -1.110753 -1.284116 -0.056178 3 6 0 -2.346592 -0.626096 -0.649719 4 6 0 -2.334099 0.689746 -0.624960 5 1 0 -1.104378 2.380147 -0.015390 6 1 0 -1.152455 -2.362219 -0.097080 7 1 0 -3.143837 -1.216060 -1.053173 8 1 0 -3.119111 1.309641 -1.007382 9 6 0 -0.949483 0.761015 1.435413 10 1 0 -0.036331 1.126683 1.888485 11 1 0 -1.774989 1.143860 2.019867 12 6 0 -0.972151 -0.796603 1.409995 13 1 0 -1.811203 -1.173555 1.978930 14 1 0 -0.073511 -1.203552 1.854574 15 6 0 1.428916 1.146709 -0.188903 16 6 0 0.114098 0.781020 -0.848416 17 6 0 0.103093 -0.763571 -0.864744 18 6 0 1.403872 -1.161435 -0.195180 19 8 0 2.061556 -0.014997 0.219987 20 1 0 0.087657 1.202922 -1.840732 21 1 0 0.085349 -1.165549 -1.865547 22 8 0 1.903712 2.221309 -0.003629 23 8 0 1.849610 -2.246980 -0.002497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2772887 0.9333811 0.6890074 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.1351863820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000467 -0.000337 -0.000585 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718251257 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003879181 0.000980003 0.002007338 2 6 0.003201632 0.001807463 0.002116309 3 6 -0.003603880 0.003371298 -0.000795234 4 6 -0.000913781 -0.004796197 -0.000701639 5 1 -0.000313029 -0.000295028 -0.001355346 6 1 -0.000216304 0.000083013 -0.000864802 7 1 0.000240217 0.000337569 0.000678285 8 1 0.000225562 -0.000041766 0.000786337 9 6 0.000418158 0.000850903 0.000184475 10 1 0.000072938 -0.000326454 0.000143158 11 1 -0.000306431 0.000416353 0.000142071 12 6 0.001115340 -0.000329066 0.000666989 13 1 0.000199710 -0.000362336 -0.000002727 14 1 -0.000712759 0.000336399 0.000168804 15 6 -0.000366186 0.000650257 -0.001673835 16 6 -0.003797112 0.003796849 -0.000451676 17 6 -0.000564954 -0.005554910 0.000322937 18 6 -0.000082981 -0.001621202 -0.000851911 19 8 -0.000235149 0.000227212 -0.001744765 20 1 0.001056315 -0.000831349 -0.000411768 21 1 0.000614510 0.001001290 -0.000732413 22 8 0.000033046 -0.000027962 0.001417479 23 8 0.000055956 0.000327662 0.000951932 ------------------------------------------------------------------- Cartesian Forces: Max 0.005554910 RMS 0.001581405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003063329 RMS 0.000637467 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 DE= -1.61D-03 DEPred=-1.57D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 4.5437D+00 9.8509D-01 Trust test= 1.03D+00 RLast= 3.28D-01 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.00866 0.01016 0.01492 0.01589 Eigenvalues --- 0.02078 0.02345 0.03000 0.03072 0.03406 Eigenvalues --- 0.03442 0.03866 0.04204 0.04593 0.04698 Eigenvalues --- 0.04922 0.05309 0.05454 0.05802 0.06081 Eigenvalues --- 0.06482 0.07340 0.07782 0.07881 0.08207 Eigenvalues --- 0.08328 0.09946 0.10415 0.10768 0.10999 Eigenvalues --- 0.15784 0.15920 0.16023 0.17029 0.18247 Eigenvalues --- 0.19393 0.22563 0.24989 0.25454 0.28040 Eigenvalues --- 0.28603 0.29394 0.30922 0.33851 0.34192 Eigenvalues --- 0.35323 0.35341 0.35383 0.36671 0.36701 Eigenvalues --- 0.36876 0.36909 0.37537 0.37646 0.38282 Eigenvalues --- 0.39355 0.45928 0.48954 0.51445 0.56265 Eigenvalues --- 0.69576 1.10177 1.12174 RFO step: Lambda=-6.29063916D-04 EMin= 5.72072121D-03 Quartic linear search produced a step of 0.12477. Iteration 1 RMS(Cart)= 0.01322133 RMS(Int)= 0.00029355 Iteration 2 RMS(Cart)= 0.00036425 RMS(Int)= 0.00008582 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00008582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87404 -0.00250 -0.00200 -0.00901 -0.01098 2.86306 R2 2.04064 0.00009 -0.00020 -0.00040 -0.00060 2.04004 R3 2.93146 0.00045 0.00150 0.00370 0.00518 2.93664 R4 2.92808 0.00242 -0.00509 0.01339 0.00829 2.93638 R5 2.87374 -0.00252 -0.00174 -0.00860 -0.01030 2.86344 R6 2.04031 0.00020 -0.00012 -0.00019 -0.00031 2.04000 R7 2.93154 0.00029 0.00165 0.00378 0.00540 2.93694 R8 2.92643 0.00306 -0.00645 0.00994 0.00348 2.92992 R9 2.48713 0.00302 0.00031 0.00354 0.00393 2.49107 R10 2.02336 0.00042 -0.00017 0.00103 0.00085 2.02421 R11 2.02365 0.00029 -0.00010 0.00075 0.00064 2.02429 R12 2.04653 0.00015 -0.00034 -0.00003 -0.00037 2.04616 R13 2.04372 -0.00009 0.00000 -0.00036 -0.00036 2.04335 R14 2.94418 -0.00036 0.00034 -0.00142 -0.00115 2.94303 R15 2.04387 -0.00013 0.00002 -0.00045 -0.00043 2.04344 R16 2.04476 0.00071 -0.00066 0.00134 0.00068 2.04544 R17 2.86431 0.00038 0.00036 0.00308 0.00347 2.86779 R18 2.61642 -0.00064 -0.00019 -0.00106 -0.00126 2.61517 R19 2.24752 0.00001 0.00004 -0.00013 -0.00009 2.24743 R20 2.91909 -0.00215 -0.00290 -0.01437 -0.01725 2.90184 R21 2.03827 0.00114 0.00003 0.00256 0.00259 2.04086 R22 2.86506 0.00042 0.00014 0.00273 0.00285 2.86791 R23 2.03837 0.00127 -0.00009 0.00254 0.00245 2.04082 R24 2.61796 -0.00110 0.00032 -0.00091 -0.00062 2.61734 R25 2.24728 0.00012 -0.00009 -0.00033 -0.00042 2.24686 A1 1.96517 0.00008 -0.00014 0.00786 0.00772 1.97289 A2 1.88268 -0.00051 -0.00117 -0.00104 -0.00218 1.88050 A3 1.85864 0.00025 0.00192 0.00374 0.00559 1.86423 A4 1.93006 0.00043 -0.00100 0.00570 0.00461 1.93466 A5 1.92760 -0.00056 0.00182 -0.01188 -0.01006 1.91754 A6 1.89693 0.00030 -0.00141 -0.00466 -0.00602 1.89091 A7 1.96697 -0.00006 -0.00005 0.00596 0.00592 1.97289 A8 1.88127 -0.00032 -0.00144 -0.00142 -0.00283 1.87844 A9 1.86268 0.00004 0.00206 0.00405 0.00606 1.86875 A10 1.93163 0.00023 -0.00099 0.00485 0.00378 1.93542 A11 1.92425 -0.00015 0.00127 -0.01062 -0.00935 1.91490 A12 1.89421 0.00025 -0.00080 -0.00298 -0.00374 1.89047 A13 2.00155 -0.00020 -0.00011 -0.00009 -0.00024 2.00131 A14 2.11035 0.00015 0.00022 0.00274 0.00282 2.11317 A15 2.17127 0.00005 0.00007 -0.00258 -0.00264 2.16863 A16 2.00080 -0.00008 0.00003 0.00100 0.00098 2.00178 A17 2.11100 0.00005 0.00027 0.00224 0.00235 2.11336 A18 2.17131 0.00003 -0.00011 -0.00304 -0.00331 2.16800 A19 1.92378 -0.00015 -0.00084 0.00150 0.00064 1.92443 A20 1.89206 0.00025 0.00087 0.00012 0.00098 1.89305 A21 1.90838 0.00018 -0.00062 -0.00005 -0.00066 1.90771 A22 1.87339 -0.00002 0.00073 0.00123 0.00197 1.87536 A23 1.93549 -0.00010 -0.00103 0.00362 0.00256 1.93806 A24 1.93010 -0.00015 0.00098 -0.00651 -0.00552 1.92459 A25 1.90806 -0.00007 -0.00041 -0.00086 -0.00128 1.90678 A26 1.89476 0.00014 0.00141 -0.00262 -0.00122 1.89353 A27 1.92233 0.00000 -0.00113 0.00391 0.00277 1.92510 A28 1.92959 0.00005 0.00095 -0.00601 -0.00506 1.92453 A29 1.93608 -0.00007 -0.00099 0.00328 0.00226 1.93835 A30 1.87243 -0.00003 0.00026 0.00223 0.00250 1.87493 A31 1.89909 0.00055 -0.00024 0.00232 0.00158 1.90067 A32 2.25501 -0.00035 -0.00048 -0.00095 -0.00143 2.25358 A33 2.12903 -0.00020 0.00082 -0.00171 -0.00089 2.12814 A34 1.93331 0.00070 0.00130 0.00388 0.00527 1.93858 A35 1.91286 -0.00001 0.00105 0.00033 0.00136 1.91422 A36 1.92412 -0.00082 0.00292 -0.00499 -0.00208 1.92204 A37 1.82557 -0.00011 0.00063 0.00116 0.00163 1.82720 A38 1.90413 -0.00027 -0.00306 -0.00556 -0.00861 1.89552 A39 1.96192 0.00058 -0.00292 0.00561 0.00271 1.96463 A40 1.91365 0.00019 0.00085 0.00153 0.00237 1.91602 A41 1.93232 0.00063 0.00105 0.00185 0.00297 1.93530 A42 1.92440 -0.00072 0.00236 -0.00386 -0.00153 1.92287 A43 1.82515 -0.00017 0.00088 0.00152 0.00222 1.82737 A44 1.96336 0.00034 -0.00274 0.00287 0.00017 1.96353 A45 1.90294 -0.00022 -0.00246 -0.00359 -0.00601 1.89693 A46 1.89916 0.00068 -0.00050 0.00197 0.00103 1.90019 A47 2.25581 -0.00062 -0.00007 -0.00065 -0.00055 2.25526 A48 2.12810 -0.00006 0.00064 -0.00156 -0.00075 2.12736 A49 1.97025 -0.00089 0.00090 -0.00268 -0.00237 1.96789 D1 3.13478 -0.00048 0.00039 -0.01091 -0.01048 3.12430 D2 0.00561 -0.00060 -0.00548 -0.02747 -0.03296 -0.02734 D3 -1.01394 -0.00024 -0.00180 0.00062 -0.00118 -1.01511 D4 2.14008 -0.00036 -0.00767 -0.01594 -0.02365 2.11643 D5 1.01974 -0.00001 -0.00302 -0.00341 -0.00640 1.01333 D6 -2.10943 -0.00013 -0.00889 -0.01996 -0.02888 -2.13831 D7 3.08293 0.00028 -0.00131 0.00543 0.00412 3.08705 D8 -1.15449 0.00031 -0.00038 0.00783 0.00744 -1.14705 D9 0.95099 0.00039 0.00096 -0.00003 0.00094 0.95193 D10 -1.04431 0.00032 -0.00293 0.01813 0.01523 -1.02909 D11 1.00145 0.00035 -0.00201 0.02053 0.01855 1.02000 D12 3.10693 0.00042 -0.00066 0.01267 0.01205 3.11898 D13 1.07437 0.00009 -0.00221 0.00398 0.00178 1.07615 D14 3.12013 0.00012 -0.00129 0.00639 0.00510 3.12524 D15 -1.05757 0.00019 0.00006 -0.00147 -0.00139 -1.05897 D16 -2.98055 -0.00024 -0.00003 0.00143 0.00148 -2.97906 D17 -0.97503 0.00002 0.00205 0.00523 0.00728 -0.96775 D18 1.19333 0.00019 0.00105 0.00915 0.01022 1.20355 D19 1.16376 -0.00017 -0.00207 -0.00352 -0.00549 1.15828 D20 -3.11390 0.00009 0.00002 0.00028 0.00031 -3.11359 D21 -0.94554 0.00026 -0.00099 0.00421 0.00325 -0.94229 D22 -0.95642 -0.00055 -0.00108 -0.00015 -0.00114 -0.95757 D23 1.04910 -0.00029 0.00100 0.00366 0.00465 1.05375 D24 -3.06573 -0.00012 0.00000 0.00758 0.00759 -3.05814 D25 -3.13684 0.00045 -0.00076 0.01198 0.01118 -3.12566 D26 -0.00128 0.00049 0.00539 0.02480 0.03019 0.02890 D27 1.00971 0.00041 0.00156 0.00301 0.00455 1.01426 D28 -2.13792 0.00045 0.00771 0.01583 0.02356 -2.11436 D29 -1.02217 0.00026 0.00214 0.00511 0.00724 -1.01493 D30 2.11339 0.00030 0.00829 0.01794 0.02624 2.13964 D31 -0.95977 -0.00043 -0.00156 -0.00110 -0.00268 -0.96244 D32 1.14653 -0.00033 0.00019 -0.01052 -0.01032 1.13621 D33 -3.09130 -0.00029 0.00070 -0.00715 -0.00645 -3.09774 D34 -3.11802 -0.00030 0.00013 -0.01066 -0.01057 -3.12859 D35 -1.01172 -0.00020 0.00188 -0.02008 -0.01821 -1.02993 D36 1.03364 -0.00016 0.00239 -0.01671 -0.01434 1.01930 D37 1.05140 -0.00042 -0.00031 0.00138 0.00104 1.05244 D38 -3.12548 -0.00032 0.00144 -0.00804 -0.00661 -3.13209 D39 -1.08013 -0.00028 0.00195 -0.00467 -0.00273 -1.08286 D40 0.95702 0.00006 -0.00145 -0.00198 -0.00342 0.95360 D41 2.96194 0.00032 0.00068 0.00179 0.00237 2.96431 D42 -1.21390 -0.00001 -0.00017 -0.00404 -0.00423 -1.21813 D43 3.09867 -0.00007 0.00049 0.00154 0.00203 3.10070 D44 -1.17960 0.00019 0.00262 0.00532 0.00783 -1.17177 D45 0.92775 -0.00014 0.00177 -0.00052 0.00123 0.92897 D46 -1.06621 0.00029 -0.00045 -0.00095 -0.00139 -1.06760 D47 0.93871 0.00055 0.00168 0.00283 0.00441 0.94311 D48 3.04605 0.00022 0.00082 -0.00300 -0.00219 3.04386 D49 0.00451 0.00001 0.00017 -0.00210 -0.00193 0.00258 D50 3.13319 0.00014 0.00629 0.01515 0.02139 -3.12861 D51 -3.13081 -0.00003 -0.00623 -0.01546 -0.02165 3.13072 D52 -0.00213 0.00010 -0.00011 0.00179 0.00167 -0.00046 D53 0.00674 -0.00004 0.00047 0.00007 0.00055 0.00728 D54 -2.07819 -0.00020 -0.00158 0.00753 0.00593 -2.07225 D55 2.12998 -0.00014 -0.00188 0.00652 0.00463 2.13462 D56 -2.11817 0.00009 0.00264 -0.00413 -0.00148 -2.11965 D57 2.08009 -0.00006 0.00059 0.00333 0.00391 2.08400 D58 0.00508 -0.00001 0.00029 0.00232 0.00261 0.00769 D59 2.08886 0.00028 0.00175 -0.00380 -0.00202 2.08683 D60 0.00393 0.00013 -0.00030 0.00366 0.00336 0.00730 D61 -2.07108 0.00018 -0.00060 0.00265 0.00206 -2.06902 D62 1.99056 0.00055 0.00837 0.02583 0.03425 2.02481 D63 -0.06895 0.00027 0.00615 0.02285 0.02908 -0.03987 D64 -2.17152 -0.00021 0.01085 0.01844 0.02935 -2.14217 D65 -1.13986 0.00092 0.00425 0.06188 0.06615 -1.07371 D66 3.08382 0.00064 0.00204 0.05890 0.06097 -3.13840 D67 0.98125 0.00016 0.00673 0.05449 0.06124 1.04249 D68 0.10509 -0.00048 -0.01075 -0.03970 -0.05042 0.05468 D69 -3.04670 -0.00082 -0.00703 -0.07263 -0.07958 -3.12628 D70 0.01267 -0.00008 -0.00027 -0.00223 -0.00251 0.01017 D71 -2.05974 -0.00081 -0.00238 -0.00598 -0.00840 -2.06814 D72 2.16075 -0.00063 0.00149 -0.00409 -0.00263 2.15812 D73 2.08609 0.00068 0.00209 0.00311 0.00524 2.09133 D74 0.01367 -0.00005 -0.00002 -0.00064 -0.00065 0.01301 D75 -2.04902 0.00013 0.00385 0.00126 0.00512 -2.04390 D76 -2.13347 0.00058 -0.00279 0.00006 -0.00269 -2.13617 D77 2.07729 -0.00015 -0.00489 -0.00370 -0.00859 2.06871 D78 0.01460 0.00003 -0.00102 -0.00180 -0.00281 0.01179 D79 -2.01407 -0.00062 -0.00813 -0.02539 -0.03356 -2.04763 D80 1.11103 -0.00075 -0.00519 -0.04174 -0.04695 1.06408 D81 0.04564 -0.00018 -0.00614 -0.02181 -0.02800 0.01764 D82 -3.11244 -0.00031 -0.00320 -0.03816 -0.04139 3.12936 D83 2.14907 0.00001 -0.01014 -0.01942 -0.02961 2.11946 D84 -1.00901 -0.00011 -0.00720 -0.03577 -0.04300 -1.05201 D85 -0.09574 0.00044 0.01074 0.03924 0.04994 -0.04581 D86 3.06089 0.00056 0.00807 0.05416 0.06215 3.12305 Item Value Threshold Converged? Maximum Force 0.003063 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.090324 0.001800 NO RMS Displacement 0.013216 0.001200 NO Predicted change in Energy=-3.508834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235684 -0.907791 0.354058 2 6 0 0.413084 1.536511 0.201352 3 6 0 1.915457 1.381039 0.322724 4 6 0 2.334810 0.133849 0.402428 5 1 0 1.609675 -1.919240 0.404138 6 1 0 0.099981 2.566590 0.122194 7 1 0 2.559318 2.236615 0.351580 8 1 0 3.362522 -0.150800 0.503781 9 6 0 0.258932 -0.620535 1.528096 10 1 0 -0.575178 -1.310347 1.499255 11 1 0 0.784171 -0.785578 2.458733 12 6 0 -0.232190 0.854755 1.440000 13 1 0 0.063166 1.401353 2.325039 14 1 0 -1.311594 0.902119 1.374933 15 6 0 -0.790941 -1.534018 -1.029346 16 6 0 0.471328 -0.692941 -0.981642 17 6 0 -0.024124 0.758060 -1.066222 18 6 0 -1.535891 0.645298 -1.137278 19 8 0 -1.888691 -0.692679 -1.076662 20 1 0 1.099020 -0.965881 -1.817016 21 1 0 0.327199 1.263709 -1.953461 22 8 0 -0.906316 -2.717040 -0.989851 23 8 0 -2.351816 1.507689 -1.202363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.583525 0.000000 3 C 2.387847 1.515265 0.000000 4 C 1.515068 2.387660 1.318215 0.000000 5 H 1.079541 3.662672 3.315415 2.177384 0.000000 6 H 3.662636 1.079519 2.177544 3.315300 4.741449 7 H 3.411641 2.262528 1.071167 2.115328 4.263299 8 H 2.262497 3.411403 2.115020 1.071210 2.491944 9 C 1.554003 2.537097 2.864140 2.479010 2.185046 10 H 2.180080 3.281130 3.851110 3.428813 2.518654 11 H 2.156028 3.259689 3.246008 2.734633 2.487571 12 C 2.537812 1.554162 2.477432 2.861074 3.487195 13 H 3.254491 2.156561 2.727757 3.234712 4.136169 14 H 3.287337 2.180427 3.427881 3.851268 4.175683 15 C 2.532425 3.520290 4.201219 3.821267 2.822452 16 C 1.553864 2.524544 2.843989 2.464101 2.172563 17 C 2.525741 1.550445 2.465613 2.848006 3.463986 18 C 3.509672 2.526795 3.818995 4.196975 4.341360 19 O 3.443102 3.449751 4.553036 4.550694 3.991966 20 H 2.176146 3.287291 3.279191 2.768125 2.470463 21 H 3.296270 2.173710 2.778012 3.295041 4.163434 22 O 3.109283 4.610041 5.145824 4.535516 2.984946 23 O 4.596427 3.100954 4.533382 5.140744 5.478878 6 7 8 9 10 6 H 0.000000 7 H 2.491955 0.000000 8 H 4.263097 2.523500 0.000000 9 C 3.487060 3.852177 3.301840 0.000000 10 H 4.169265 4.870643 4.223861 1.082779 0.000000 11 H 4.143014 4.089607 3.297374 1.081297 1.744652 12 C 2.185710 3.299502 3.848325 1.557383 2.192902 13 H 2.492319 3.289829 4.075771 2.182081 2.905636 14 H 2.516419 4.220437 4.869796 2.192826 2.335116 15 C 4.351410 5.229614 4.638430 2.911562 2.547628 16 C 3.461342 3.836597 3.295361 2.519749 2.762465 17 C 2.167605 3.297037 3.841915 2.951462 3.341204 18 C 2.820232 4.638935 5.226978 3.453685 3.420354 19 O 4.001863 5.514111 5.510597 3.376722 2.956718 20 H 4.151742 4.134157 3.342738 3.466235 3.730851 21 H 2.461192 3.352925 4.153560 3.959327 4.400147 22 O 5.492360 6.192637 5.199953 3.477527 2.878210 23 O 2.981112 5.202432 6.189925 4.335982 4.289115 11 12 13 14 15 11 H 0.000000 12 C 2.182086 0.000000 13 H 2.306597 1.081341 0.000000 14 H 2.900893 1.082401 1.744105 0.000000 15 C 3.899723 3.480820 4.538480 3.462138 0.000000 16 C 3.455811 2.958825 3.935327 3.358045 1.517567 17 C 3.932108 2.516702 3.452839 2.763615 2.417228 18 C 4.512360 2.895836 3.887961 2.535245 2.305649 19 O 4.433041 3.387054 4.445930 2.981064 1.383888 20 H 4.291115 3.961690 4.881947 4.414637 2.124890 21 H 4.886293 3.463486 4.288848 3.727546 3.151428 22 O 4.298957 4.372224 5.374900 4.342207 1.189291 23 O 5.338269 3.449814 4.276214 2.844508 3.423192 16 17 18 19 20 16 C 0.000000 17 C 1.535588 0.000000 18 C 2.417444 1.517631 0.000000 19 O 2.361931 2.362491 1.385036 0.000000 20 H 1.079974 2.190232 3.162388 3.090175 0.000000 21 H 2.189448 1.079954 2.125957 3.083245 2.363344 22 O 2.448458 3.586142 3.423948 2.251807 2.787854 23 O 3.586311 2.449209 1.188986 2.252089 4.290060 21 22 23 21 H 0.000000 22 O 4.277437 0.000000 23 O 2.792990 4.470231 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089221 1.298264 -0.023455 2 6 0 -1.108661 -1.284976 -0.056482 3 6 0 -2.346099 -0.635481 -0.642085 4 6 0 -2.336739 0.682570 -0.623496 5 1 0 -1.102277 2.377639 -0.037116 6 1 0 -1.137097 -2.363276 -0.099187 7 1 0 -3.153980 -1.227367 -1.022082 8 1 0 -3.136265 1.295828 -0.987042 9 6 0 -0.949836 0.765201 1.429590 10 1 0 -0.038448 1.137978 1.879946 11 1 0 -1.777964 1.142401 2.013650 12 6 0 -0.967928 -0.791962 1.410676 13 1 0 -1.809015 -1.163736 1.979584 14 1 0 -0.069444 -1.196832 1.858335 15 6 0 1.432500 1.146960 -0.200112 16 6 0 0.114831 0.774171 -0.854165 17 6 0 0.106180 -0.761353 -0.865098 18 6 0 1.410917 -1.158588 -0.199464 19 8 0 2.088749 -0.011262 0.178047 20 1 0 0.092102 1.195809 -1.848172 21 1 0 0.090538 -1.167470 -1.865661 22 8 0 1.878076 2.225673 0.028476 23 8 0 1.838947 -2.244387 0.027514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2794554 0.9337328 0.6889350 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.2082269812 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001169 -0.000196 -0.001164 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718589009 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001268488 -0.001381913 -0.000004498 2 6 -0.001433157 0.001326667 0.001042458 3 6 -0.000510567 0.001070797 -0.000161297 4 6 0.000501903 -0.001050067 -0.000073710 5 1 0.000185080 -0.000175496 -0.000211213 6 1 0.000125409 0.000352547 0.000180527 7 1 -0.000071120 0.000114574 0.000012130 8 1 -0.000018489 -0.000188149 0.000027964 9 6 0.001259172 0.000488104 -0.000102227 10 1 0.000203168 -0.000416955 0.000060461 11 1 -0.000173118 -0.000259353 0.000120155 12 6 0.001527373 0.000382991 0.000086703 13 1 -0.000220845 0.000128539 0.000025371 14 1 -0.000271040 0.000514127 -0.000026995 15 6 0.000097326 0.000252735 0.003742784 16 6 -0.001552190 -0.000170885 -0.001344055 17 6 -0.001259214 -0.001590345 -0.001128348 18 6 0.000084120 -0.001171683 0.001151762 19 8 0.000685121 0.000650185 -0.002306378 20 1 0.001210520 -0.000074705 0.000248222 21 1 0.000689313 0.000824674 -0.000048956 22 8 0.000285613 -0.000397540 -0.000998450 23 8 -0.000075888 0.000771153 -0.000292409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003742784 RMS 0.000883434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001575880 RMS 0.000380751 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -3.38D-04 DEPred=-3.51D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 4.5437D+00 6.5946D-01 Trust test= 9.63D-01 RLast= 2.20D-01 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00572 0.00641 0.01061 0.01497 0.01778 Eigenvalues --- 0.02083 0.02315 0.02999 0.03113 0.03436 Eigenvalues --- 0.03514 0.03864 0.04393 0.04611 0.04723 Eigenvalues --- 0.04933 0.05372 0.05432 0.05816 0.06048 Eigenvalues --- 0.06522 0.07381 0.07756 0.07892 0.08192 Eigenvalues --- 0.08375 0.09572 0.10517 0.10898 0.11119 Eigenvalues --- 0.15941 0.16003 0.16047 0.17342 0.18522 Eigenvalues --- 0.19403 0.22574 0.24994 0.25784 0.28036 Eigenvalues --- 0.28259 0.30367 0.30937 0.34127 0.35078 Eigenvalues --- 0.35324 0.35343 0.35473 0.36671 0.36699 Eigenvalues --- 0.36876 0.36980 0.37538 0.37655 0.38278 Eigenvalues --- 0.38890 0.45924 0.48552 0.51465 0.56415 Eigenvalues --- 0.67459 1.10180 1.12173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-6.22249966D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00495 -0.00495 Iteration 1 RMS(Cart)= 0.00757909 RMS(Int)= 0.00018664 Iteration 2 RMS(Cart)= 0.00018604 RMS(Int)= 0.00007272 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86306 0.00004 -0.00005 -0.00337 -0.00340 2.85966 R2 2.04004 0.00022 0.00000 0.00050 0.00050 2.04053 R3 2.93664 -0.00033 0.00003 -0.00028 -0.00027 2.93637 R4 2.93638 -0.00003 0.00004 -0.00519 -0.00516 2.93122 R5 2.86344 -0.00015 -0.00005 -0.00337 -0.00340 2.86003 R6 2.04000 0.00029 0.00000 0.00073 0.00073 2.04073 R7 2.93694 -0.00047 0.00003 -0.00049 -0.00047 2.93648 R8 2.92992 0.00158 0.00002 0.00539 0.00540 2.93532 R9 2.49107 0.00132 0.00002 0.00337 0.00344 2.49450 R10 2.02421 0.00005 0.00000 0.00016 0.00017 2.02438 R11 2.02429 0.00003 0.00000 0.00009 0.00009 2.02438 R12 2.04616 0.00011 0.00000 0.00049 0.00049 2.04665 R13 2.04335 0.00006 0.00000 0.00008 0.00008 2.04343 R14 2.94303 0.00122 -0.00001 0.00079 0.00077 2.94379 R15 2.04344 0.00003 0.00000 0.00002 0.00002 2.04346 R16 2.04544 0.00029 0.00000 0.00137 0.00138 2.04682 R17 2.86779 -0.00058 0.00002 -0.00132 -0.00128 2.86650 R18 2.61517 -0.00001 -0.00001 -0.00047 -0.00048 2.61469 R19 2.24743 0.00033 0.00000 -0.00003 -0.00003 2.24740 R20 2.90184 0.00077 -0.00009 -0.00464 -0.00473 2.89711 R21 2.04086 0.00053 0.00001 0.00192 0.00194 2.04279 R22 2.86791 -0.00046 0.00001 -0.00108 -0.00108 2.86683 R23 2.04082 0.00065 0.00001 0.00194 0.00195 2.04277 R24 2.61734 -0.00058 0.00000 -0.00169 -0.00172 2.61562 R25 2.24686 0.00063 0.00000 0.00016 0.00016 2.24702 A1 1.97289 0.00007 0.00004 -0.00017 -0.00011 1.97278 A2 1.88050 -0.00051 -0.00001 -0.00131 -0.00132 1.87918 A3 1.86423 -0.00031 0.00003 0.00070 0.00070 1.86493 A4 1.93466 0.00021 0.00002 0.00162 0.00163 1.93629 A5 1.91754 -0.00020 -0.00005 0.00286 0.00281 1.92036 A6 1.89091 0.00075 -0.00003 -0.00402 -0.00403 1.88689 A7 1.97289 0.00004 0.00003 -0.00069 -0.00065 1.97225 A8 1.87844 -0.00037 -0.00001 -0.00182 -0.00185 1.87658 A9 1.86875 -0.00054 0.00003 -0.00275 -0.00275 1.86599 A10 1.93542 0.00006 0.00002 0.00025 0.00026 1.93568 A11 1.91490 0.00026 -0.00005 0.00922 0.00917 1.92407 A12 1.89047 0.00055 -0.00002 -0.00471 -0.00472 1.88575 A13 2.00131 0.00005 0.00000 0.00198 0.00197 2.00328 A14 2.11317 -0.00015 0.00001 -0.00165 -0.00166 2.11151 A15 2.16863 0.00010 -0.00001 -0.00047 -0.00051 2.16812 A16 2.00178 0.00008 0.00000 0.00184 0.00184 2.00361 A17 2.11336 -0.00023 0.00001 -0.00181 -0.00183 2.11153 A18 2.16800 0.00015 -0.00002 -0.00014 -0.00019 2.16781 A19 1.92443 -0.00031 0.00000 -0.00653 -0.00653 1.91790 A20 1.89305 0.00007 0.00000 0.00450 0.00449 1.89753 A21 1.90771 0.00016 0.00000 0.00176 0.00176 1.90947 A22 1.87536 -0.00014 0.00001 -0.00317 -0.00315 1.87221 A23 1.93806 0.00012 0.00001 -0.00015 -0.00015 1.93790 A24 1.92459 0.00010 -0.00003 0.00363 0.00358 1.92817 A25 1.90678 0.00008 -0.00001 0.00182 0.00183 1.90861 A26 1.89353 -0.00002 -0.00001 0.00329 0.00327 1.89680 A27 1.92510 -0.00026 0.00001 -0.00693 -0.00693 1.91817 A28 1.92453 0.00022 -0.00003 0.00396 0.00391 1.92845 A29 1.93835 0.00009 0.00001 -0.00011 -0.00011 1.93824 A30 1.87493 -0.00013 0.00001 -0.00201 -0.00199 1.87293 A31 1.90067 -0.00011 0.00001 -0.00033 -0.00086 1.89981 A32 2.25358 -0.00021 -0.00001 -0.00097 -0.00108 2.25250 A33 2.12814 0.00037 0.00000 0.00284 0.00274 2.13087 A34 1.93858 0.00003 0.00003 0.00116 0.00126 1.93984 A35 1.91422 0.00019 0.00001 0.00242 0.00243 1.91664 A36 1.92204 -0.00066 -0.00001 -0.01181 -0.01184 1.91020 A37 1.82720 -0.00004 0.00001 0.00124 0.00113 1.82832 A38 1.89552 0.00024 -0.00004 0.00368 0.00365 1.89917 A39 1.96463 0.00029 0.00001 0.00414 0.00417 1.96880 A40 1.91602 -0.00007 0.00001 0.00305 0.00307 1.91909 A41 1.93530 0.00045 0.00001 0.00578 0.00587 1.94117 A42 1.92287 -0.00049 -0.00001 -0.01208 -0.01211 1.91076 A43 1.82737 -0.00015 0.00001 0.00089 0.00074 1.82811 A44 1.96353 0.00035 0.00000 0.00349 0.00352 1.96704 A45 1.89693 -0.00005 -0.00003 -0.00020 -0.00019 1.89674 A46 1.90019 0.00005 0.00001 -0.00029 -0.00062 1.89956 A47 2.25526 -0.00054 0.00000 -0.00249 -0.00233 2.25293 A48 2.12736 0.00050 0.00000 0.00281 0.00298 2.13033 A49 1.96789 0.00031 -0.00001 0.00157 0.00106 1.96895 D1 3.12430 -0.00008 -0.00005 0.00173 0.00168 3.12598 D2 -0.02734 -0.00009 -0.00016 -0.01007 -0.01023 -0.03757 D3 -1.01511 -0.00013 -0.00001 0.00274 0.00274 -1.01237 D4 2.11643 -0.00014 -0.00012 -0.00905 -0.00917 2.10726 D5 1.01333 0.00034 -0.00003 -0.00221 -0.00223 1.01110 D6 -2.13831 0.00032 -0.00014 -0.01400 -0.01414 -2.15245 D7 3.08705 0.00017 0.00002 -0.00644 -0.00642 3.08063 D8 -1.14705 -0.00013 0.00004 -0.01132 -0.01129 -1.15834 D9 0.95193 0.00012 0.00000 -0.00317 -0.00316 0.94877 D10 -1.02909 0.00005 0.00008 -0.00648 -0.00640 -1.03548 D11 1.02000 -0.00025 0.00009 -0.01136 -0.01127 1.00872 D12 3.11898 0.00000 0.00006 -0.00322 -0.00314 3.11583 D13 1.07615 0.00041 0.00001 -0.00454 -0.00451 1.07164 D14 3.12524 0.00011 0.00003 -0.00942 -0.00939 3.11585 D15 -1.05897 0.00036 -0.00001 -0.00127 -0.00126 -1.06023 D16 -2.97906 -0.00026 0.00001 0.00067 0.00076 -2.97831 D17 -0.96775 -0.00018 0.00004 0.00429 0.00431 -0.96344 D18 1.20355 -0.00014 0.00005 0.00311 0.00317 1.20672 D19 1.15828 -0.00004 -0.00003 -0.00127 -0.00123 1.15705 D20 -3.11359 0.00004 0.00000 0.00235 0.00232 -3.11127 D21 -0.94229 0.00008 0.00002 0.00117 0.00118 -0.94111 D22 -0.95757 -0.00064 -0.00001 -0.00248 -0.00241 -0.95998 D23 1.05375 -0.00057 0.00002 0.00114 0.00114 1.05489 D24 -3.05814 -0.00052 0.00004 -0.00004 0.00000 -3.05814 D25 -3.12566 -0.00003 0.00006 -0.00350 -0.00346 -3.12912 D26 0.02890 0.00000 0.00015 0.00779 0.00794 0.03684 D27 1.01426 0.00013 0.00002 -0.00207 -0.00205 1.01221 D28 -2.11436 0.00015 0.00012 0.00922 0.00934 -2.10502 D29 -1.01493 -0.00005 0.00004 0.00570 0.00572 -1.00921 D30 2.13964 -0.00002 0.00013 0.01700 0.01711 2.15675 D31 -0.96244 -0.00014 -0.00001 0.00178 0.00176 -0.96068 D32 1.13621 0.00017 -0.00005 0.00963 0.00959 1.14580 D33 -3.09774 -0.00014 -0.00003 0.00520 0.00517 -3.09257 D34 -3.12859 0.00002 -0.00005 0.00372 0.00366 -3.12493 D35 -1.02993 0.00032 -0.00009 0.01157 0.01148 -1.01845 D36 1.01930 0.00002 -0.00007 0.00714 0.00706 1.02636 D37 1.05244 -0.00068 0.00001 -0.00478 -0.00479 1.04766 D38 -3.13209 -0.00038 -0.00003 0.00307 0.00304 -3.12905 D39 -1.08286 -0.00069 -0.00001 -0.00136 -0.00138 -1.08424 D40 0.95360 0.00013 -0.00002 -0.00246 -0.00246 0.95114 D41 2.96431 0.00016 0.00001 0.00375 0.00369 2.96800 D42 -1.21813 0.00007 -0.00002 -0.00068 -0.00071 -1.21884 D43 3.10070 0.00000 0.00001 0.00049 0.00053 3.10123 D44 -1.17177 0.00003 0.00004 0.00670 0.00668 -1.16510 D45 0.92897 -0.00006 0.00001 0.00227 0.00227 0.93124 D46 -1.06760 0.00057 -0.00001 0.00345 0.00345 -1.06415 D47 0.94311 0.00060 0.00002 0.00966 0.00960 0.95271 D48 3.04386 0.00051 -0.00001 0.00522 0.00519 3.04905 D49 0.00258 0.00006 -0.00001 -0.00022 -0.00024 0.00234 D50 -3.12861 0.00008 0.00011 0.01200 0.01212 -3.11649 D51 3.13072 0.00004 -0.00011 -0.01193 -0.01206 3.11867 D52 -0.00046 0.00005 0.00001 0.00029 0.00030 -0.00017 D53 0.00728 -0.00004 0.00000 0.00093 0.00094 0.00822 D54 -2.07225 -0.00021 0.00003 -0.00663 -0.00661 -2.07887 D55 2.13462 -0.00025 0.00002 -0.00661 -0.00659 2.12803 D56 -2.11965 0.00017 -0.00001 0.00804 0.00804 -2.11161 D57 2.08400 0.00000 0.00002 0.00048 0.00049 2.08449 D58 0.00769 -0.00004 0.00001 0.00050 0.00052 0.00820 D59 2.08683 0.00020 -0.00001 0.00975 0.00975 2.09658 D60 0.00730 0.00003 0.00002 0.00218 0.00220 0.00949 D61 -2.06902 -0.00001 0.00001 0.00221 0.00223 -2.06679 D62 2.02481 0.00096 0.00017 0.04174 0.04188 2.06670 D63 -0.03987 0.00074 0.00014 0.03757 0.03771 -0.00216 D64 -2.14217 0.00031 0.00015 0.03021 0.03036 -2.11181 D65 -1.07371 -0.00026 0.00033 0.00020 0.00053 -1.07318 D66 -3.13840 -0.00048 0.00030 -0.00397 -0.00364 3.14115 D67 1.04249 -0.00091 0.00030 -0.01132 -0.01099 1.03150 D68 0.05468 -0.00095 -0.00025 -0.05690 -0.05716 -0.00248 D69 -3.12628 0.00015 -0.00039 -0.01904 -0.01937 3.13754 D70 0.01017 0.00002 -0.00001 -0.00202 -0.00204 0.00813 D71 -2.06814 -0.00039 -0.00004 -0.01083 -0.01091 -2.07905 D72 2.15812 -0.00042 -0.00001 -0.01293 -0.01295 2.14517 D73 2.09133 0.00012 0.00003 0.00125 0.00130 2.09262 D74 0.01301 -0.00028 0.00000 -0.00756 -0.00758 0.00544 D75 -2.04390 -0.00031 0.00003 -0.00966 -0.00962 -2.05352 D76 -2.13617 0.00053 -0.00001 0.00854 0.00854 -2.12763 D77 2.06871 0.00013 -0.00004 -0.00026 -0.00033 2.06837 D78 0.01179 0.00010 -0.00001 -0.00237 -0.00238 0.00941 D79 -2.04763 -0.00030 -0.00017 -0.03164 -0.03180 -2.07943 D80 1.06408 0.00013 -0.00023 -0.03048 -0.03070 1.03339 D81 0.01764 -0.00025 -0.00014 -0.02461 -0.02475 -0.00711 D82 3.12936 0.00018 -0.00020 -0.02345 -0.02365 3.10571 D83 2.11946 0.00006 -0.00015 -0.02015 -0.02033 2.09913 D84 -1.05201 0.00049 -0.00021 -0.01899 -0.01923 -1.07124 D85 -0.04581 0.00075 0.00025 0.05172 0.05198 0.00618 D86 3.12305 0.00038 0.00031 0.05076 0.05107 -3.10906 Item Value Threshold Converged? Maximum Force 0.001576 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.073958 0.001800 NO RMS Displacement 0.007577 0.001200 NO Predicted change in Energy=-1.415643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237245 -0.908701 0.351923 2 6 0 0.413096 1.541084 0.201476 3 6 0 1.913708 1.382451 0.317970 4 6 0 2.333589 0.133429 0.396296 5 1 0 1.613095 -1.919718 0.402484 6 1 0 0.102334 2.572625 0.126996 7 1 0 2.557392 2.237941 0.355333 8 1 0 3.360671 -0.150957 0.505014 9 6 0 0.263193 -0.618867 1.527383 10 1 0 -0.571282 -1.308388 1.492930 11 1 0 0.783411 -0.790798 2.459642 12 6 0 -0.227244 0.857192 1.441198 13 1 0 0.062945 1.404864 2.327295 14 1 0 -1.307103 0.904989 1.371981 15 6 0 -0.794728 -1.535932 -1.019977 16 6 0 0.466524 -0.694298 -0.976998 17 6 0 -0.027649 0.754388 -1.063279 18 6 0 -1.538565 0.642867 -1.141777 19 8 0 -1.889834 -0.695692 -1.115799 20 1 0 1.099083 -0.971431 -1.808640 21 1 0 0.328162 1.264629 -1.947351 22 8 0 -0.907743 -2.719181 -0.980981 23 8 0 -2.352700 1.508243 -1.188650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589074 0.000000 3 C 2.389171 1.513463 0.000000 4 C 1.513267 2.389088 1.320035 0.000000 5 H 1.079803 3.668454 3.316901 2.175905 0.000000 6 H 3.668548 1.079906 2.175790 3.316730 4.747572 7 H 3.412354 2.259931 1.071255 2.116775 4.263807 8 H 2.259768 3.412233 2.116608 1.071257 2.488583 9 C 1.553862 2.538876 2.862194 2.476257 2.186287 10 H 2.175411 3.279687 3.846599 3.423407 2.516804 11 H 2.159247 3.267127 3.253820 2.741285 2.488923 12 C 2.539612 1.553916 2.474109 2.858936 3.489557 13 H 3.260929 2.158766 2.731888 3.240544 4.142549 14 H 3.286898 2.175726 3.422358 3.847324 4.176895 15 C 2.530700 3.524034 4.200320 3.818241 2.822817 16 C 1.551132 2.527566 2.843268 2.461098 2.172383 17 C 2.523612 1.553303 2.463976 2.844537 3.462852 18 C 3.513350 2.533793 3.820476 4.197472 4.345635 19 O 3.460955 3.470140 4.565228 4.561927 4.009232 20 H 2.165884 3.289965 3.275186 2.757982 2.460188 21 H 3.291878 2.168201 2.767583 3.285427 4.160871 22 O 3.107321 4.614399 5.145022 4.532164 2.984584 23 O 4.593767 3.095668 4.526363 5.134537 5.478153 6 7 8 9 10 6 H 0.000000 7 H 2.488265 0.000000 8 H 4.263515 2.524777 0.000000 9 C 3.488923 3.846869 3.295231 0.000000 10 H 4.169148 4.864070 4.216145 1.083040 0.000000 11 H 4.149423 4.092479 3.297307 1.081338 1.742878 12 C 2.185968 3.292380 3.842647 1.557789 2.193348 13 H 2.491292 3.287084 4.076308 2.185279 2.908633 14 H 2.513466 4.212441 4.863617 2.193654 2.335615 15 C 4.358957 5.231663 4.638005 2.906759 2.533062 16 C 3.467596 3.839904 3.296614 2.513754 2.748580 17 C 2.177070 3.300882 3.841862 2.946515 3.329382 18 C 2.833073 4.643540 5.229206 3.458717 3.418291 19 O 4.024322 5.527048 5.521918 3.409963 2.986544 20 H 4.159390 4.136364 3.337806 3.457176 3.715376 21 H 2.462674 3.349501 4.148986 3.952917 4.389185 22 O 5.500098 6.194026 5.198395 3.474810 2.867713 23 O 2.981782 5.198591 6.185794 4.329473 4.277585 11 12 13 14 15 11 H 0.000000 12 C 2.185068 0.000000 13 H 2.314631 1.081353 0.000000 14 H 2.903265 1.083130 1.743425 0.000000 15 C 3.892749 3.479434 4.537413 3.455732 0.000000 16 C 3.452568 2.955691 3.935443 3.349803 1.516889 17 C 3.931461 2.514520 3.453595 2.755027 2.415751 18 C 4.518538 2.904696 3.896144 2.537965 2.305492 19 O 4.465318 3.422556 4.481137 3.015097 1.383634 20 H 4.283749 3.957834 4.881221 4.407610 2.127714 21 H 4.884016 3.457852 4.285161 3.717714 3.156588 22 O 4.291451 4.372696 5.375377 4.339416 1.189274 23 O 5.332055 3.443476 4.267072 2.830905 3.423847 16 17 18 19 20 16 C 0.000000 17 C 1.533083 0.000000 18 C 2.415687 1.517059 0.000000 19 O 2.360443 2.360768 1.384126 0.000000 20 H 1.081000 2.191697 3.163518 3.080533 0.000000 21 H 2.190462 1.080986 2.126078 3.074711 2.369288 22 O 2.447198 3.584274 3.424494 2.253261 2.786934 23 O 3.583854 2.447423 1.189071 2.253194 4.295110 21 22 23 21 H 0.000000 22 O 4.281597 0.000000 23 O 2.796783 4.472375 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087146 1.302163 -0.025719 2 6 0 -1.114549 -1.286571 -0.057460 3 6 0 -2.345093 -0.631695 -0.646925 4 6 0 -2.331654 0.688152 -0.629179 5 1 0 -1.099391 2.381808 -0.039587 6 1 0 -1.150273 -2.365136 -0.097700 7 1 0 -3.158092 -1.220989 -1.020226 8 1 0 -3.132496 1.303432 -0.986495 9 6 0 -0.953970 0.766879 1.426942 10 1 0 -0.039093 1.136566 1.873381 11 1 0 -1.776146 1.150869 2.015050 12 6 0 -0.977648 -0.790625 1.408811 13 1 0 -1.816755 -1.163143 1.980172 14 1 0 -0.078291 -1.198637 1.853619 15 6 0 1.433433 1.144404 -0.187689 16 6 0 0.118316 0.773975 -0.846627 17 6 0 0.106363 -0.759005 -0.859829 18 6 0 1.412093 -1.160955 -0.200304 19 8 0 2.108202 -0.016192 0.147195 20 1 0 0.092983 1.201718 -1.839075 21 1 0 0.083876 -1.167456 -1.860426 22 8 0 1.879897 2.222911 0.040048 23 8 0 1.826003 -2.249139 0.041402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2799735 0.9331595 0.6877730 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.0867872946 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000165 0.000521 0.001171 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718631919 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483736 -0.000331863 0.001301467 2 6 -0.001827546 -0.001201152 0.000974941 3 6 0.001268888 -0.000751895 0.000617013 4 6 0.000832509 0.001445874 0.000618291 5 1 -0.000132267 -0.000022985 -0.000276886 6 1 -0.000253285 -0.000354328 -0.000645228 7 1 0.000124741 -0.000067120 -0.000369820 8 1 0.000079577 0.000069745 -0.000372376 9 6 0.000650002 -0.000224864 0.000218640 10 1 -0.000050330 -0.000160450 0.000463496 11 1 0.000116277 0.000215258 -0.000008791 12 6 0.000042873 0.000569367 0.000035524 13 1 0.000203435 -0.000142099 0.000028829 14 1 0.000045853 0.000210494 0.000425103 15 6 0.000951927 0.000050835 -0.003487711 16 6 0.000455960 -0.001359737 0.000101868 17 6 -0.000312930 0.002199984 -0.001062165 18 6 0.000852222 -0.000266151 0.001072066 19 8 -0.000444734 0.000080948 0.000437098 20 1 -0.000536905 0.000202161 -0.000305009 21 1 0.000152076 -0.000355718 -0.000260056 22 8 -0.000293820 -0.000057651 0.001127212 23 8 -0.000440787 0.000251347 -0.000633504 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487711 RMS 0.000799594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572079 RMS 0.000381267 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -4.29D-05 DEPred=-1.42D-04 R= 3.03D-01 Trust test= 3.03D-01 RLast= 1.45D-01 DXMaxT set to 2.70D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00528 0.00572 0.01136 0.01497 0.01977 Eigenvalues --- 0.02089 0.02444 0.02994 0.03187 0.03432 Eigenvalues --- 0.03725 0.04179 0.04368 0.04626 0.04923 Eigenvalues --- 0.05145 0.05428 0.05500 0.05806 0.06101 Eigenvalues --- 0.06599 0.07505 0.07795 0.07900 0.08218 Eigenvalues --- 0.08579 0.09317 0.10537 0.10864 0.11250 Eigenvalues --- 0.15940 0.15999 0.16086 0.17618 0.18985 Eigenvalues --- 0.19460 0.22620 0.25010 0.25789 0.27069 Eigenvalues --- 0.28042 0.30252 0.30937 0.33823 0.35219 Eigenvalues --- 0.35323 0.35350 0.36042 0.36674 0.36850 Eigenvalues --- 0.36876 0.36991 0.37547 0.37626 0.38340 Eigenvalues --- 0.38735 0.45913 0.48525 0.51511 0.56825 Eigenvalues --- 0.67754 1.10132 1.12176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-5.41251368D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58774 0.50865 -0.09639 Iteration 1 RMS(Cart)= 0.00418423 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00001940 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85966 0.00104 0.00035 0.00272 0.00307 2.86273 R2 2.04053 -0.00004 -0.00026 0.00032 0.00006 2.04059 R3 2.93637 0.00019 0.00061 -0.00141 -0.00080 2.93558 R4 2.93122 0.00157 0.00293 0.00089 0.00382 2.93504 R5 2.86003 0.00111 0.00041 0.00259 0.00299 2.86303 R6 2.04073 -0.00022 -0.00033 0.00013 -0.00020 2.04053 R7 2.93648 0.00013 0.00071 -0.00139 -0.00068 2.93580 R8 2.93532 0.00038 -0.00189 0.00164 -0.00025 2.93506 R9 2.49450 -0.00125 -0.00104 -0.00013 -0.00117 2.49333 R10 2.02438 0.00001 0.00001 0.00009 0.00011 2.02448 R11 2.02438 0.00002 0.00003 0.00007 0.00010 2.02448 R12 2.04665 0.00013 -0.00024 0.00095 0.00071 2.04736 R13 2.04343 0.00001 -0.00007 0.00008 0.00002 2.04345 R14 2.94379 0.00045 -0.00043 0.00173 0.00130 2.94509 R15 2.04346 0.00001 -0.00005 0.00000 -0.00005 2.04341 R16 2.04682 -0.00006 -0.00050 0.00096 0.00046 2.04728 R17 2.86650 -0.00026 0.00086 -0.00109 -0.00023 2.86628 R18 2.61469 0.00022 0.00008 0.00008 0.00016 2.61485 R19 2.24740 0.00012 0.00001 0.00004 0.00005 2.24745 R20 2.89711 0.00102 0.00029 0.00263 0.00292 2.90002 R21 2.04279 -0.00013 -0.00055 0.00078 0.00023 2.04302 R22 2.86683 -0.00029 0.00072 -0.00064 0.00008 2.86691 R23 2.04277 0.00009 -0.00057 0.00122 0.00066 2.04342 R24 2.61562 -0.00001 0.00065 -0.00093 -0.00028 2.61534 R25 2.24702 0.00051 -0.00011 0.00032 0.00022 2.24724 A1 1.97278 0.00008 0.00079 -0.00044 0.00035 1.97313 A2 1.87918 -0.00045 0.00033 -0.00406 -0.00373 1.87545 A3 1.86493 -0.00034 0.00025 0.00027 0.00053 1.86546 A4 1.93629 -0.00005 -0.00023 0.00153 0.00130 1.93759 A5 1.92036 -0.00034 -0.00213 -0.00149 -0.00363 1.91672 A6 1.88689 0.00116 0.00108 0.00436 0.00544 1.89233 A7 1.97225 0.00017 0.00084 0.00021 0.00104 1.97329 A8 1.87658 -0.00054 0.00049 -0.00405 -0.00356 1.87302 A9 1.86599 -0.00027 0.00172 -0.00005 0.00168 1.86767 A10 1.93568 0.00002 0.00026 0.00122 0.00148 1.93716 A11 1.92407 -0.00071 -0.00468 -0.00173 -0.00642 1.91765 A12 1.88575 0.00139 0.00158 0.00455 0.00614 1.89189 A13 2.00328 0.00018 -0.00084 0.00029 -0.00055 2.00273 A14 2.11151 0.00003 0.00096 -0.00018 0.00077 2.11228 A15 2.16812 -0.00020 -0.00004 -0.00007 -0.00012 2.16799 A16 2.00361 -0.00007 -0.00066 -0.00044 -0.00111 2.00250 A17 2.11153 0.00014 0.00098 -0.00011 0.00086 2.11239 A18 2.16781 -0.00006 -0.00024 0.00059 0.00034 2.16815 A19 1.91790 0.00030 0.00275 -0.00170 0.00106 1.91895 A20 1.89753 -0.00009 -0.00175 0.00041 -0.00134 1.89620 A21 1.90947 -0.00011 -0.00079 0.00020 -0.00059 1.90888 A22 1.87221 -0.00008 0.00149 -0.00098 0.00050 1.87272 A23 1.93790 -0.00018 0.00031 0.00163 0.00195 1.93985 A24 1.92817 0.00016 -0.00201 0.00038 -0.00162 1.92655 A25 1.90861 -0.00012 -0.00088 0.00014 -0.00075 1.90786 A26 1.89680 -0.00002 -0.00147 0.00010 -0.00136 1.89544 A27 1.91817 0.00022 0.00312 -0.00185 0.00128 1.91945 A28 1.92845 0.00007 -0.00210 0.00032 -0.00177 1.92667 A29 1.93824 -0.00006 0.00026 0.00155 0.00182 1.94006 A30 1.87293 -0.00008 0.00106 -0.00031 0.00075 1.87369 A31 1.89981 0.00010 0.00051 -0.00028 0.00031 1.90012 A32 2.25250 0.00019 0.00031 -0.00009 0.00024 2.25274 A33 2.13087 -0.00029 -0.00121 0.00036 -0.00084 2.13004 A34 1.93984 0.00070 -0.00001 0.00122 0.00120 1.94103 A35 1.91664 -0.00043 -0.00087 0.00008 -0.00080 1.91585 A36 1.91020 0.00023 0.00468 -0.00100 0.00368 1.91388 A37 1.82832 -0.00014 -0.00031 0.00009 -0.00019 1.82813 A38 1.89917 -0.00048 -0.00233 -0.00001 -0.00234 1.89683 A39 1.96880 0.00013 -0.00146 -0.00028 -0.00174 1.96706 A40 1.91909 -0.00020 -0.00104 -0.00071 -0.00176 1.91734 A41 1.94117 0.00020 -0.00213 0.00070 -0.00146 1.93971 A42 1.91076 0.00016 0.00484 -0.00002 0.00482 1.91559 A43 1.82811 -0.00011 -0.00009 -0.00084 -0.00090 1.82721 A44 1.96704 0.00003 -0.00143 -0.00027 -0.00171 1.96534 A45 1.89674 -0.00008 -0.00050 0.00118 0.00067 1.89741 A46 1.89956 0.00015 0.00036 0.00037 0.00076 1.90032 A47 2.25293 0.00011 0.00091 -0.00092 -0.00008 2.25285 A48 2.13033 -0.00025 -0.00130 0.00095 -0.00041 2.12992 A49 1.96895 0.00000 -0.00067 0.00058 0.00000 1.96895 D1 3.12598 -0.00013 -0.00170 -0.00157 -0.00327 3.12271 D2 -0.03757 0.00005 0.00104 0.00034 0.00137 -0.03620 D3 -1.01237 -0.00047 -0.00124 -0.00281 -0.00405 -1.01642 D4 2.10726 -0.00029 0.00150 -0.00091 0.00059 2.10786 D5 1.01110 0.00048 0.00030 0.00038 0.00069 1.01179 D6 -2.15245 0.00066 0.00305 0.00229 0.00533 -2.14712 D7 3.08063 0.00027 0.00304 0.00425 0.00729 3.08792 D8 -1.15834 0.00030 0.00537 0.00234 0.00772 -1.15063 D9 0.94877 0.00037 0.00139 0.00318 0.00457 0.95334 D10 -1.03548 0.00003 0.00411 0.00193 0.00603 -1.02945 D11 1.00872 0.00005 0.00644 0.00003 0.00646 1.01519 D12 3.11583 0.00013 0.00246 0.00086 0.00332 3.11915 D13 1.07164 0.00031 0.00203 0.00381 0.00584 1.07748 D14 3.11585 0.00034 0.00436 0.00190 0.00627 3.12212 D15 -1.06023 0.00042 0.00038 0.00274 0.00312 -1.05710 D16 -2.97831 -0.00027 -0.00017 -0.00068 -0.00086 -2.97916 D17 -0.96344 -0.00029 -0.00107 0.00020 -0.00088 -0.96432 D18 1.20672 -0.00026 -0.00032 -0.00079 -0.00111 1.20561 D19 1.15705 0.00006 -0.00002 0.00059 0.00055 1.15760 D20 -3.11127 0.00004 -0.00093 0.00146 0.00053 -3.11074 D21 -0.94111 0.00007 -0.00017 0.00048 0.00030 -0.94081 D22 -0.95998 -0.00039 0.00088 -0.00311 -0.00224 -0.96222 D23 1.05489 -0.00041 -0.00002 -0.00224 -0.00226 1.05263 D24 -3.05814 -0.00038 0.00073 -0.00322 -0.00249 -3.06063 D25 -3.12912 0.00025 0.00250 0.00169 0.00420 -3.12492 D26 0.03684 0.00007 -0.00036 -0.00050 -0.00086 0.03598 D27 1.01221 0.00049 0.00128 0.00288 0.00417 1.01637 D28 -2.10502 0.00031 -0.00158 0.00069 -0.00089 -2.10591 D29 -1.00921 -0.00072 -0.00166 -0.00037 -0.00203 -1.01124 D30 2.15675 -0.00090 -0.00452 -0.00256 -0.00708 2.14967 D31 -0.96068 -0.00029 -0.00098 -0.00210 -0.00308 -0.96376 D32 1.14580 -0.00029 -0.00495 -0.00157 -0.00652 1.13928 D33 -3.09257 -0.00028 -0.00275 -0.00293 -0.00568 -3.09825 D34 -3.12493 -0.00016 -0.00253 -0.00041 -0.00293 -3.12786 D35 -1.01845 -0.00015 -0.00649 0.00013 -0.00636 -1.02481 D36 1.02636 -0.00014 -0.00429 -0.00124 -0.00552 1.02084 D37 1.04766 -0.00019 0.00207 -0.00194 0.00014 1.04779 D38 -3.12905 -0.00018 -0.00189 -0.00140 -0.00330 -3.13235 D39 -1.08424 -0.00017 0.00031 -0.00277 -0.00246 -1.08670 D40 0.95114 0.00038 0.00068 0.00064 0.00132 0.95246 D41 2.96800 0.00024 -0.00129 -0.00041 -0.00169 2.96631 D42 -1.21884 0.00037 -0.00011 0.00148 0.00137 -1.21747 D43 3.10123 -0.00001 -0.00002 -0.00019 -0.00021 3.10102 D44 -1.16510 -0.00015 -0.00200 -0.00124 -0.00322 -1.16832 D45 0.93124 -0.00002 -0.00082 0.00066 -0.00015 0.93109 D46 -1.06415 0.00046 -0.00156 0.00313 0.00156 -1.06258 D47 0.95271 0.00032 -0.00353 0.00208 -0.00145 0.95127 D48 3.04905 0.00045 -0.00235 0.00397 0.00162 3.05067 D49 0.00234 -0.00002 -0.00009 -0.00023 -0.00032 0.00202 D50 -3.11649 -0.00021 -0.00293 -0.00219 -0.00514 -3.12163 D51 3.11867 0.00016 0.00288 0.00204 0.00493 3.12360 D52 -0.00017 -0.00002 0.00004 0.00008 0.00011 -0.00005 D53 0.00822 0.00003 -0.00033 -0.00056 -0.00089 0.00732 D54 -2.07887 0.00008 0.00330 -0.00096 0.00234 -2.07652 D55 2.12803 0.00018 0.00316 -0.00178 0.00138 2.12942 D56 -2.11161 -0.00016 -0.00346 0.00037 -0.00309 -2.11470 D57 2.08449 -0.00010 0.00017 -0.00003 0.00015 2.08464 D58 0.00820 0.00000 0.00004 -0.00085 -0.00081 0.00739 D59 2.09658 -0.00005 -0.00421 0.00031 -0.00391 2.09267 D60 0.00949 0.00000 -0.00058 -0.00009 -0.00068 0.00882 D61 -2.06679 0.00010 -0.00072 -0.00091 -0.00163 -2.06843 D62 2.06670 -0.00063 -0.01396 0.00912 -0.00483 2.06187 D63 -0.00216 -0.00039 -0.01274 0.00835 -0.00438 -0.00654 D64 -2.11181 -0.00022 -0.00969 0.00864 -0.00104 -2.11285 D65 -1.07318 0.00028 0.00616 0.01310 0.01926 -1.05392 D66 3.14115 0.00052 0.00738 0.01233 0.01971 -3.12233 D67 1.03150 0.00069 0.01043 0.01261 0.02304 1.05454 D68 -0.00248 0.00027 0.01870 -0.01551 0.00321 0.00073 D69 3.13754 -0.00056 0.00031 -0.01915 -0.01884 3.11869 D70 0.00813 -0.00010 0.00060 -0.00076 -0.00016 0.00797 D71 -2.07905 -0.00018 0.00369 -0.00074 0.00296 -2.07609 D72 2.14517 -0.00002 0.00509 -0.00150 0.00359 2.14876 D73 2.09262 0.00043 -0.00003 0.00077 0.00074 2.09336 D74 0.00544 0.00035 0.00306 0.00079 0.00385 0.00929 D75 -2.05352 0.00050 0.00446 0.00003 0.00449 -2.04903 D76 -2.12763 -0.00017 -0.00378 0.00067 -0.00311 -2.13074 D77 2.06837 -0.00025 -0.00069 0.00069 0.00001 2.06838 D78 0.00941 -0.00009 0.00071 -0.00007 0.00064 0.01005 D79 -2.07943 -0.00001 0.00988 -0.00871 0.00116 -2.07828 D80 1.03339 0.00039 0.00813 0.00712 0.01525 1.04863 D81 -0.00711 -0.00021 0.00751 -0.00970 -0.00220 -0.00931 D82 3.10571 0.00019 0.00576 0.00613 0.01189 3.11760 D83 2.09913 -0.00028 0.00553 -0.00988 -0.00435 2.09477 D84 -1.07124 0.00012 0.00378 0.00595 0.00973 -1.06151 D85 0.00618 -0.00003 -0.01662 0.01605 -0.00058 0.00559 D86 -3.10906 -0.00041 -0.01506 0.00158 -0.01349 -3.12255 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.022086 0.001800 NO RMS Displacement 0.004183 0.001200 NO Predicted change in Energy=-8.287916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234893 -0.909363 0.352205 2 6 0 0.410631 1.538780 0.202317 3 6 0 1.912694 1.381512 0.322507 4 6 0 2.332888 0.133221 0.400349 5 1 0 1.609939 -1.920885 0.399152 6 1 0 0.098176 2.569418 0.124051 7 1 0 2.556386 2.237149 0.357913 8 1 0 3.360250 -0.151211 0.506794 9 6 0 0.265105 -0.619515 1.530625 10 1 0 -0.568244 -1.311261 1.502216 11 1 0 0.790959 -0.787599 2.460430 12 6 0 -0.226556 0.856853 1.444294 13 1 0 0.069269 1.404765 2.328346 14 1 0 -1.306901 0.906083 1.380032 15 6 0 -0.794643 -1.535315 -1.028683 16 6 0 0.466435 -0.693936 -0.980218 17 6 0 -0.028123 0.756306 -1.065580 18 6 0 -1.539036 0.643623 -1.143345 19 8 0 -1.890050 -0.694913 -1.120766 20 1 0 1.098441 -0.969004 -1.813121 21 1 0 0.327814 1.265421 -1.950675 22 8 0 -0.909405 -2.717803 -0.974036 23 8 0 -2.353317 1.508413 -1.200337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587524 0.000000 3 C 2.389227 1.515048 0.000000 4 C 1.514890 2.389536 1.319414 0.000000 5 H 1.079833 3.666929 3.317131 2.177615 0.000000 6 H 3.666892 1.079800 2.177838 3.317428 4.745938 7 H 3.412757 2.261900 1.071311 2.116191 4.264587 8 H 2.261821 3.413067 2.116275 1.071310 2.491369 9 C 1.553440 2.538468 2.859757 2.473835 2.186864 10 H 2.176086 3.281870 3.846790 3.423040 2.516520 11 H 2.157896 3.264317 3.245620 2.733018 2.490769 12 C 2.539294 1.553557 2.471854 2.857310 3.490110 13 H 3.258681 2.157427 2.724362 3.233878 4.141908 14 H 3.288312 2.176519 3.422015 3.847747 4.178736 15 C 2.533315 3.523933 4.202769 3.821988 2.823011 16 C 1.553154 2.527157 2.845390 2.464508 2.171559 17 C 2.525822 1.553169 2.466665 2.848079 3.463529 18 C 3.513277 2.532452 3.821994 4.199440 4.344196 19 O 3.461344 3.468871 4.566775 4.564296 4.007878 20 H 2.170441 3.289992 3.278542 2.763730 2.462084 21 H 3.294804 2.171855 2.773567 3.290822 4.161499 22 O 3.102802 4.609208 5.142922 4.530974 2.977888 23 O 4.596877 3.099641 4.531447 5.139442 5.479585 6 7 8 9 10 6 H 0.000000 7 H 2.491564 0.000000 8 H 4.264908 2.524406 0.000000 9 C 3.489356 3.845225 3.293549 0.000000 10 H 4.171705 4.864561 4.215406 1.083416 0.000000 11 H 4.148274 4.084900 3.289823 1.081347 1.743511 12 C 2.186634 3.290928 3.841911 1.558476 2.195638 13 H 2.493225 3.280430 4.070586 2.184587 2.909590 14 H 2.513645 4.212060 4.864434 2.195753 2.340333 15 C 4.356002 5.232927 4.640751 2.917501 2.550863 16 C 3.464752 3.840541 3.298473 2.520001 2.759371 17 C 2.172222 3.301350 3.844088 2.952820 3.340679 18 C 2.827621 4.643876 5.230461 3.464182 3.429723 19 O 4.019760 5.527592 5.523605 3.417639 3.001181 20 H 4.156151 4.137440 3.341642 3.463702 3.726451 21 H 2.461225 3.352666 4.152309 3.959339 4.400530 22 O 5.493243 6.191715 5.197134 3.472119 2.868200 23 O 2.981536 5.202345 6.189790 4.340780 4.294280 11 12 13 14 15 11 H 0.000000 12 C 2.184512 0.000000 13 H 2.311870 1.081327 0.000000 14 H 2.904624 1.083374 1.744084 0.000000 15 C 3.904756 3.487235 4.545334 3.467671 0.000000 16 C 3.457187 2.960312 3.938132 3.357911 1.516768 17 C 3.935388 2.519713 3.456692 2.763824 2.416701 18 C 4.523767 2.909287 3.901106 2.547588 2.305437 19 O 4.474524 3.428517 4.488202 3.026094 1.383717 20 H 4.288436 3.962338 4.883208 4.415637 2.125986 21 H 4.887457 3.464111 4.289089 3.727603 3.155012 22 O 4.290976 4.369528 5.372066 4.339607 1.189299 23 O 5.344096 3.455679 4.281504 2.848875 3.423917 16 17 18 19 20 16 C 0.000000 17 C 1.534626 0.000000 18 C 2.416110 1.517104 0.000000 19 O 2.360673 2.361325 1.383979 0.000000 20 H 1.081120 2.191952 3.163139 3.079863 0.000000 21 H 2.190909 1.081333 2.126862 3.074179 2.367581 22 O 2.447245 3.585313 3.424074 2.252838 2.791738 23 O 3.584661 2.447520 1.189186 2.252907 4.292753 21 22 23 21 H 0.000000 22 O 4.283760 0.000000 23 O 2.794730 4.471800 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090150 1.298541 -0.030588 2 6 0 -1.108402 -1.288811 -0.054168 3 6 0 -2.342946 -0.640417 -0.646500 4 6 0 -2.334254 0.678901 -0.633201 5 1 0 -1.103424 2.378113 -0.050326 6 1 0 -1.136870 -2.367508 -0.093766 7 1 0 -3.152029 -1.233773 -1.022028 8 1 0 -3.135296 1.290449 -0.996584 9 6 0 -0.964058 0.769456 1.424522 10 1 0 -0.054825 1.146314 1.877364 11 1 0 -1.793726 1.150457 2.004004 12 6 0 -0.981460 -0.788866 1.411261 13 1 0 -1.824536 -1.161050 1.976921 14 1 0 -0.084414 -1.193794 1.864076 15 6 0 1.433374 1.147953 -0.194389 16 6 0 0.118864 0.771653 -0.850930 17 6 0 0.111500 -0.762934 -0.858919 18 6 0 1.416776 -1.157424 -0.193911 19 8 0 2.109510 -0.009434 0.149073 20 1 0 0.095218 1.194243 -1.845757 21 1 0 0.093868 -1.173299 -1.859205 22 8 0 1.869132 2.228162 0.045816 23 8 0 1.838928 -2.243536 0.043392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2795738 0.9316668 0.6871888 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.7437040799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001017 0.000907 -0.001726 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718706791 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000799114 -0.000405085 0.000414290 2 6 -0.000707632 -0.000254228 0.000543829 3 6 0.000559539 0.000100945 -0.000257171 4 6 0.000458578 0.000299921 -0.000216155 5 1 -0.000026951 0.000040941 0.000062437 6 1 0.000013790 -0.000051595 -0.000013518 7 1 -0.000002278 -0.000023526 -0.000167904 8 1 -0.000016324 0.000001285 -0.000180456 9 6 -0.000109836 -0.000405500 -0.000256472 10 1 0.000033691 0.000155326 0.000351418 11 1 0.000076222 0.000052635 -0.000042374 12 6 -0.000312811 0.000146477 -0.000474102 13 1 0.000030646 -0.000015877 -0.000010847 14 1 0.000148659 -0.000007094 0.000398328 15 6 0.000498991 0.000190392 0.000694358 16 6 0.000200673 -0.000424974 -0.000308935 17 6 -0.000172214 0.000369732 0.000178758 18 6 0.000655726 -0.000071353 -0.001234184 19 8 -0.000218288 0.000081145 0.000041301 20 1 0.000054860 0.000269429 0.000189192 21 1 0.000005286 -0.000062001 0.000312180 22 8 -0.000077167 -0.000185406 -0.000326511 23 8 -0.000294047 0.000198411 0.000302540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234184 RMS 0.000328448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468412 RMS 0.000167020 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -7.49D-05 DEPred=-8.29D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 4.5437D+00 1.7737D-01 Trust test= 9.03D-01 RLast= 5.91D-02 DXMaxT set to 2.70D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00565 0.00616 0.01296 0.01535 0.02060 Eigenvalues --- 0.02137 0.02342 0.03000 0.03215 0.03456 Eigenvalues --- 0.03760 0.04189 0.04348 0.04642 0.04922 Eigenvalues --- 0.05189 0.05421 0.05628 0.05764 0.06170 Eigenvalues --- 0.06696 0.07619 0.07784 0.07959 0.08195 Eigenvalues --- 0.08776 0.10079 0.10691 0.10836 0.11243 Eigenvalues --- 0.15122 0.15966 0.16028 0.16468 0.19136 Eigenvalues --- 0.19497 0.22649 0.25005 0.25724 0.27490 Eigenvalues --- 0.28067 0.29431 0.30934 0.33064 0.34514 Eigenvalues --- 0.35323 0.35355 0.35379 0.36670 0.36733 Eigenvalues --- 0.36877 0.36889 0.37437 0.37886 0.38323 Eigenvalues --- 0.38809 0.45917 0.48562 0.51488 0.56782 Eigenvalues --- 0.67824 1.09854 1.12181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.08771894D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88159 0.05536 0.04307 0.01998 Iteration 1 RMS(Cart)= 0.00254980 RMS(Int)= 0.00001060 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 0.00045 0.00007 0.00265 0.00272 2.86544 R2 2.04059 -0.00004 -0.00003 -0.00002 -0.00005 2.04054 R3 2.93558 0.00006 0.00001 -0.00126 -0.00125 2.93433 R4 2.93504 -0.00013 -0.00029 0.00199 0.00170 2.93674 R5 2.86303 0.00041 0.00007 0.00241 0.00247 2.86550 R6 2.04053 -0.00005 -0.00002 -0.00012 -0.00013 2.04039 R7 2.93580 0.00006 0.00000 -0.00094 -0.00094 2.93486 R8 2.93506 -0.00009 -0.00038 0.00051 0.00013 2.93519 R9 2.49333 -0.00019 -0.00016 0.00050 0.00034 2.49367 R10 2.02448 -0.00003 -0.00004 0.00011 0.00007 2.02455 R11 2.02448 -0.00003 -0.00003 0.00004 0.00001 2.02449 R12 2.04736 -0.00013 -0.00011 0.00034 0.00023 2.04759 R13 2.04345 -0.00001 0.00000 0.00004 0.00004 2.04349 R14 2.94509 0.00029 -0.00018 -0.00025 -0.00043 2.94466 R15 2.04341 -0.00001 0.00001 0.00002 0.00003 2.04344 R16 2.04728 -0.00017 -0.00016 0.00030 0.00014 2.04742 R17 2.86628 -0.00025 0.00004 -0.00061 -0.00058 2.86570 R18 2.61485 0.00012 0.00004 0.00053 0.00057 2.61542 R19 2.24745 0.00018 0.00000 0.00002 0.00002 2.24747 R20 2.90002 0.00034 0.00030 0.00193 0.00223 2.90225 R21 2.04302 -0.00018 -0.00020 0.00001 -0.00019 2.04283 R22 2.86691 -0.00025 0.00000 -0.00036 -0.00036 2.86655 R23 2.04342 -0.00028 -0.00025 -0.00005 -0.00030 2.04313 R24 2.61534 -0.00005 0.00015 -0.00034 -0.00018 2.61516 R25 2.24724 0.00033 -0.00003 0.00020 0.00017 2.24741 A1 1.97313 -0.00001 -0.00019 0.00018 -0.00001 1.97312 A2 1.87545 0.00015 0.00057 -0.00055 0.00003 1.87547 A3 1.86546 -0.00047 -0.00022 -0.00138 -0.00159 1.86386 A4 1.93759 -0.00006 -0.00035 0.00083 0.00048 1.93807 A5 1.91672 0.00001 0.00045 -0.00164 -0.00119 1.91554 A6 1.89233 0.00039 -0.00027 0.00264 0.00236 1.89469 A7 1.97329 -0.00004 -0.00020 0.00020 0.00000 1.97328 A8 1.87302 0.00015 0.00060 -0.00025 0.00034 1.87337 A9 1.86767 -0.00040 -0.00015 -0.00115 -0.00130 1.86637 A10 1.93716 -0.00003 -0.00027 0.00119 0.00093 1.93809 A11 1.91765 -0.00005 0.00037 -0.00289 -0.00252 1.91513 A12 1.89189 0.00038 -0.00035 0.00303 0.00267 1.89457 A13 2.00273 -0.00003 -0.00005 -0.00055 -0.00060 2.00213 A14 2.11228 0.00001 -0.00004 0.00033 0.00029 2.11257 A15 2.16799 0.00001 0.00010 0.00026 0.00036 2.16836 A16 2.00250 0.00001 0.00000 -0.00054 -0.00055 2.00196 A17 2.11239 0.00000 -0.00003 0.00019 0.00016 2.11255 A18 2.16815 0.00000 0.00004 0.00039 0.00043 2.16858 A19 1.91895 0.00029 0.00027 0.00159 0.00186 1.92082 A20 1.89620 -0.00010 -0.00014 -0.00077 -0.00092 1.89528 A21 1.90888 -0.00007 -0.00003 -0.00006 -0.00009 1.90879 A22 1.87272 -0.00005 0.00010 -0.00002 0.00008 1.87279 A23 1.93985 -0.00012 -0.00027 0.00090 0.00063 1.94048 A24 1.92655 0.00006 0.00008 -0.00166 -0.00158 1.92497 A25 1.90786 0.00000 0.00000 0.00035 0.00034 1.90820 A26 1.89544 -0.00010 -0.00002 -0.00088 -0.00090 1.89454 A27 1.91945 0.00026 0.00023 0.00178 0.00201 1.92146 A28 1.92667 0.00002 0.00006 -0.00194 -0.00187 1.92480 A29 1.94006 -0.00010 -0.00025 0.00064 0.00038 1.94044 A30 1.87369 -0.00008 -0.00001 0.00002 0.00001 1.87370 A31 1.90012 0.00005 -0.00001 0.00008 0.00010 1.90023 A32 2.25274 0.00007 0.00007 0.00032 0.00037 2.25311 A33 2.13004 -0.00011 -0.00006 -0.00029 -0.00037 2.12967 A34 1.94103 0.00007 -0.00033 0.00041 0.00007 1.94111 A35 1.91585 0.00004 -0.00009 -0.00007 -0.00015 1.91569 A36 1.91388 -0.00011 0.00035 -0.00040 -0.00004 1.91384 A37 1.82813 -0.00005 -0.00008 -0.00038 -0.00045 1.82768 A38 1.89683 0.00003 0.00022 0.00152 0.00173 1.89856 A39 1.96706 0.00003 -0.00011 -0.00104 -0.00116 1.96591 A40 1.91734 -0.00010 -0.00003 -0.00101 -0.00104 1.91629 A41 1.93971 0.00028 -0.00026 0.00189 0.00163 1.94133 A42 1.91559 -0.00011 0.00022 0.00020 0.00043 1.91602 A43 1.82721 -0.00002 0.00002 0.00006 0.00009 1.82730 A44 1.96534 0.00013 -0.00002 -0.00013 -0.00016 1.96517 A45 1.89741 -0.00017 0.00005 -0.00096 -0.00091 1.89650 A46 1.90032 0.00007 -0.00007 -0.00012 -0.00016 1.90016 A47 2.25285 0.00004 0.00017 -0.00009 0.00003 2.25288 A48 2.12992 -0.00012 -0.00012 0.00007 -0.00010 2.12982 A49 1.96895 -0.00004 -0.00002 0.00039 0.00044 1.96939 D1 3.12271 0.00002 0.00049 -0.00112 -0.00064 3.12208 D2 -0.03620 0.00000 0.00114 0.00113 0.00227 -0.03392 D3 -1.01642 0.00004 0.00033 -0.00035 -0.00002 -1.01644 D4 2.10786 0.00002 0.00098 0.00191 0.00289 2.11075 D5 1.01179 0.00034 0.00019 0.00175 0.00193 1.01372 D6 -2.14712 0.00031 0.00084 0.00400 0.00484 -2.14228 D7 3.08792 -0.00007 -0.00054 0.00408 0.00354 3.09146 D8 -1.15063 -0.00004 -0.00035 0.00450 0.00415 -1.14647 D9 0.95334 -0.00007 -0.00036 0.00197 0.00161 0.95495 D10 -1.02945 -0.00003 -0.00062 0.00446 0.00385 -1.02560 D11 1.01519 0.00001 -0.00042 0.00488 0.00446 1.01964 D12 3.11915 -0.00002 -0.00044 0.00236 0.00192 3.12107 D13 1.07748 0.00020 -0.00044 0.00464 0.00420 1.08168 D14 3.12212 0.00024 -0.00025 0.00506 0.00481 3.12693 D15 -1.05710 0.00020 -0.00026 0.00254 0.00227 -1.05483 D16 -2.97916 -0.00032 0.00002 -0.00021 -0.00019 -2.97936 D17 -0.96432 -0.00032 -0.00031 -0.00048 -0.00079 -0.96511 D18 1.20561 -0.00032 -0.00027 -0.00211 -0.00238 1.20323 D19 1.15760 -0.00001 0.00012 0.00141 0.00152 1.15912 D20 -3.11074 -0.00001 -0.00022 0.00114 0.00093 -3.10981 D21 -0.94081 -0.00002 -0.00018 -0.00048 -0.00066 -0.94147 D22 -0.96222 -0.00018 0.00044 -0.00025 0.00018 -0.96203 D23 1.05263 -0.00018 0.00010 -0.00052 -0.00041 1.05222 D24 -3.06063 -0.00019 0.00014 -0.00214 -0.00200 -3.06263 D25 -3.12492 -0.00002 -0.00050 0.00206 0.00156 -3.12336 D26 0.03598 0.00002 -0.00100 -0.00077 -0.00177 0.03421 D27 1.01637 -0.00007 -0.00045 0.00060 0.00015 1.01652 D28 -2.10591 -0.00003 -0.00095 -0.00223 -0.00318 -2.10909 D29 -1.01124 -0.00038 -0.00026 -0.00221 -0.00247 -1.01371 D30 2.14967 -0.00034 -0.00076 -0.00504 -0.00580 2.14386 D31 -0.96376 0.00005 0.00031 0.00028 0.00059 -0.96317 D32 1.13928 0.00002 0.00037 -0.00240 -0.00203 1.13725 D33 -3.09825 0.00002 0.00048 -0.00188 -0.00141 -3.09966 D34 -3.12786 0.00002 0.00033 -0.00056 -0.00023 -3.12808 D35 -1.02481 -0.00001 0.00039 -0.00324 -0.00285 -1.02766 D36 1.02084 -0.00002 0.00050 -0.00272 -0.00223 1.01861 D37 1.04779 -0.00014 0.00026 0.00033 0.00059 1.04839 D38 -3.13235 -0.00018 0.00033 -0.00236 -0.00203 -3.13437 D39 -1.08670 -0.00018 0.00043 -0.00184 -0.00141 -1.08811 D40 0.95246 0.00031 0.00007 0.00320 0.00327 0.95572 D41 2.96631 0.00039 -0.00008 0.00377 0.00370 2.97001 D42 -1.21747 0.00028 -0.00003 0.00392 0.00389 -1.21358 D43 3.10102 -0.00002 -0.00005 0.00099 0.00093 3.10195 D44 -1.16832 0.00006 -0.00020 0.00156 0.00137 -1.16695 D45 0.93109 -0.00005 -0.00015 0.00170 0.00156 0.93265 D46 -1.06258 0.00015 -0.00038 0.00258 0.00221 -1.06038 D47 0.95127 0.00023 -0.00052 0.00316 0.00264 0.95391 D48 3.05067 0.00012 -0.00048 0.00330 0.00283 3.05350 D49 0.00202 0.00000 0.00009 -0.00076 -0.00066 0.00136 D50 -3.12163 0.00003 -0.00058 -0.00309 -0.00367 -3.12530 D51 3.12360 -0.00004 0.00061 0.00218 0.00279 3.12639 D52 -0.00005 -0.00002 -0.00007 -0.00016 -0.00022 -0.00027 D53 0.00732 0.00000 0.00004 -0.00162 -0.00158 0.00574 D54 -2.07652 0.00011 0.00002 0.00044 0.00046 -2.07607 D55 2.12942 0.00025 0.00016 0.00126 0.00142 2.13083 D56 -2.11470 -0.00024 -0.00011 -0.00416 -0.00427 -2.11896 D57 2.08464 -0.00013 -0.00013 -0.00210 -0.00223 2.08241 D58 0.00739 0.00001 0.00001 -0.00128 -0.00127 0.00613 D59 2.09267 -0.00014 -0.00011 -0.00363 -0.00374 2.08893 D60 0.00882 -0.00003 -0.00013 -0.00157 -0.00170 0.00712 D61 -2.06843 0.00012 0.00001 -0.00075 -0.00074 -2.06916 D62 2.06187 0.00018 -0.00275 0.00454 0.00179 2.06366 D63 -0.00654 0.00013 -0.00244 0.00464 0.00219 -0.00434 D64 -2.11285 0.00011 -0.00238 0.00530 0.00292 -2.10994 D65 -1.05392 -0.00008 -0.00364 0.00005 -0.00359 -1.05751 D66 -3.12233 -0.00014 -0.00332 0.00015 -0.00318 -3.12551 D67 1.05454 -0.00016 -0.00326 0.00080 -0.00246 1.05208 D68 0.00073 -0.00004 0.00423 -0.00439 -0.00017 0.00057 D69 3.11869 0.00021 0.00504 -0.00027 0.00477 3.12346 D70 0.00797 0.00003 0.00020 -0.00170 -0.00150 0.00647 D71 -2.07609 -0.00023 0.00051 -0.00345 -0.00294 -2.07904 D72 2.14876 -0.00008 0.00044 -0.00227 -0.00182 2.14694 D73 2.09336 0.00010 -0.00027 -0.00147 -0.00175 2.09161 D74 0.00929 -0.00016 0.00003 -0.00322 -0.00319 0.00611 D75 -2.04903 -0.00001 -0.00003 -0.00204 -0.00207 -2.05110 D76 -2.13074 0.00013 -0.00012 -0.00042 -0.00054 -2.13128 D77 2.06838 -0.00014 0.00019 -0.00217 -0.00198 2.06640 D78 0.01005 0.00001 0.00013 -0.00099 -0.00086 0.00920 D79 -2.07828 0.00013 0.00254 0.00106 0.00360 -2.07468 D80 1.04863 -0.00016 0.00107 -0.01031 -0.00924 1.03939 D81 -0.00931 0.00015 0.00238 0.00086 0.00324 -0.00607 D82 3.11760 -0.00014 0.00091 -0.01051 -0.00960 3.10800 D83 2.09477 0.00021 0.00239 0.00025 0.00265 2.09742 D84 -1.06151 -0.00008 0.00092 -0.01112 -0.01019 -1.07170 D85 0.00559 -0.00007 -0.00421 0.00221 -0.00200 0.00359 D86 -3.12255 0.00019 -0.00287 0.01262 0.00975 -3.11280 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.014262 0.001800 NO RMS Displacement 0.002549 0.001200 NO Predicted change in Energy=-1.740816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233570 -0.910052 0.354141 2 6 0 0.408589 1.537540 0.203520 3 6 0 1.912178 1.381581 0.322831 4 6 0 2.332913 0.133278 0.400605 5 1 0 1.608483 -1.921632 0.400314 6 1 0 0.095246 2.567718 0.123717 7 1 0 2.555590 2.237615 0.354605 8 1 0 3.360625 -0.151323 0.503188 9 6 0 0.265742 -0.619763 1.533193 10 1 0 -0.566816 -1.312839 1.509763 11 1 0 0.794799 -0.783869 2.461914 12 6 0 -0.227388 0.855801 1.445600 13 1 0 0.070561 1.403673 2.328983 14 1 0 -1.308011 0.904388 1.384337 15 6 0 -0.795191 -1.534802 -1.029453 16 6 0 0.466327 -0.694689 -0.980041 17 6 0 -0.027905 0.756857 -1.066344 18 6 0 -1.538352 0.644774 -1.150124 19 8 0 -1.889922 -0.693485 -1.125669 20 1 0 1.099756 -0.968733 -1.812066 21 1 0 0.330764 1.265971 -1.950143 22 8 0 -0.911266 -2.717295 -0.977562 23 8 0 -2.352688 1.510026 -1.200839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587274 0.000000 3 C 2.390203 1.516357 0.000000 4 C 1.516328 2.390359 1.319593 0.000000 5 H 1.079808 3.666653 3.318049 2.178866 0.000000 6 H 3.666573 1.079730 2.178946 3.318179 4.745593 7 H 3.414021 2.263304 1.071346 2.116585 4.265962 8 H 2.263238 3.414173 2.116677 1.071314 2.492906 9 C 1.552779 2.538187 2.860263 2.474474 2.186602 10 H 2.176945 3.283648 3.848911 3.424896 2.516631 11 H 2.156652 3.261662 3.242435 2.730558 2.491341 12 C 2.538487 1.553061 2.472811 2.858180 3.489581 13 H 3.256672 2.156335 2.723360 3.232767 4.140364 14 H 3.288332 2.177597 3.424051 3.849502 4.178591 15 C 2.533874 3.522584 4.202833 3.822642 2.823388 16 C 1.554054 2.527251 2.845849 2.464925 2.171472 17 C 2.527386 1.553238 2.466578 2.848552 3.464557 18 C 3.516226 2.533764 3.823432 4.201556 4.346592 19 O 3.463083 3.468050 4.567277 4.565674 4.009465 20 H 2.171130 3.289636 3.277467 2.762429 2.462001 21 H 3.295430 2.172111 2.771398 3.289013 4.161494 22 O 3.104816 4.608751 5.144282 4.533189 2.980059 23 O 4.597389 3.098004 4.530689 5.139544 5.480040 6 7 8 9 10 6 H 0.000000 7 H 2.493104 0.000000 8 H 4.266131 2.525308 0.000000 9 C 3.489373 3.846697 3.295246 0.000000 10 H 4.173508 4.867189 4.217476 1.083539 0.000000 11 H 4.146042 4.082951 3.289404 1.081367 1.743674 12 C 2.186807 3.293120 3.843992 1.558249 2.195980 13 H 2.493754 3.281615 4.071370 2.183041 2.908059 14 H 2.514947 4.214885 4.866940 2.195881 2.341195 15 C 4.353545 5.232062 4.640453 2.920622 2.559110 16 C 3.463998 3.839884 3.297298 2.522339 2.765614 17 C 2.170398 3.299422 3.843222 2.956164 3.348192 18 C 2.826487 4.643459 5.231365 3.471887 3.442546 19 O 4.017126 5.526765 5.524071 3.423722 3.013256 20 H 4.154850 4.134559 3.337677 3.465274 3.732348 21 H 2.459859 3.347507 4.148206 3.961547 4.407591 22 O 5.491561 6.192325 5.198642 3.476906 2.877139 23 O 2.977506 5.199998 6.189162 4.343629 4.301775 11 12 13 14 15 11 H 0.000000 12 C 2.183180 0.000000 13 H 2.308144 1.081343 0.000000 14 H 2.903996 1.083449 1.744163 0.000000 15 C 3.909170 3.487588 4.545686 3.469728 0.000000 16 C 3.458743 2.961249 3.938197 3.360894 1.516463 17 C 3.936912 2.521794 3.457790 2.768804 2.416980 18 C 4.531162 2.915637 3.907521 2.558114 2.305949 19 O 4.481813 3.431578 4.491791 3.031822 1.384019 20 H 4.288832 3.962653 4.882196 4.418474 2.126909 21 H 4.887066 3.465666 4.289241 3.732972 3.155912 22 O 4.298696 4.371089 5.373974 4.341953 1.189308 23 O 5.346437 3.456667 4.282884 2.853293 3.424347 16 17 18 19 20 16 C 0.000000 17 C 1.535806 0.000000 18 C 2.416987 1.516915 0.000000 19 O 2.360745 2.360957 1.383884 0.000000 20 H 1.081017 2.192118 3.162465 3.079785 0.000000 21 H 2.191727 1.081176 2.125914 3.074195 2.367344 22 O 2.447182 3.585797 3.424400 2.252889 2.792503 23 O 3.585578 2.447442 1.189276 2.252835 4.293858 21 22 23 21 H 0.000000 22 O 4.284269 0.000000 23 O 2.796772 4.471889 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091364 1.298227 -0.029913 2 6 0 -1.106291 -1.288905 -0.052585 3 6 0 -2.341714 -0.642597 -0.648699 4 6 0 -2.334555 0.676919 -0.636297 5 1 0 -1.105010 2.377748 -0.050761 6 1 0 -1.132175 -2.367583 -0.092600 7 1 0 -3.147856 -1.237462 -1.028241 8 1 0 -3.133912 1.287697 -1.004661 9 6 0 -0.969043 0.770163 1.425184 10 1 0 -0.063470 1.149768 1.883326 11 1 0 -1.803214 1.147965 2.000318 12 6 0 -0.983052 -0.787970 1.412296 13 1 0 -1.828050 -1.159910 1.975272 14 1 0 -0.087383 -1.191264 1.869451 15 6 0 1.432846 1.148663 -0.192747 16 6 0 0.119206 0.772352 -0.850317 17 6 0 0.112932 -0.763418 -0.858753 18 6 0 1.419918 -1.157245 -0.197149 19 8 0 2.110624 -0.008863 0.148219 20 1 0 0.094783 1.194023 -1.845403 21 1 0 0.094277 -1.173282 -1.859055 22 8 0 1.869755 2.228772 0.045850 23 8 0 1.839460 -2.243014 0.046711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2789134 0.9308163 0.6868670 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.5210179501 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000417 -0.000276 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718720786 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205883 -0.000008794 -0.000257145 2 6 -0.000343037 0.000052632 0.000097293 3 6 0.000025933 -0.000185325 -0.000413330 4 6 -0.000131753 0.000116903 -0.000295547 5 1 0.000052942 0.000043376 0.000137674 6 1 0.000087035 0.000076773 0.000256670 7 1 -0.000056102 -0.000036811 -0.000080746 8 1 -0.000039168 0.000001537 -0.000063994 9 6 -0.000140632 -0.000392170 -0.000203252 10 1 0.000103374 0.000185958 0.000164476 11 1 0.000042741 -0.000101723 -0.000037532 12 6 -0.000358502 0.000170462 -0.000320953 13 1 -0.000086757 0.000108322 -0.000028211 14 1 0.000222378 0.000030217 0.000174819 15 6 0.000354257 0.000151968 -0.000235841 16 6 0.000003832 0.000285039 0.000359228 17 6 0.000103186 -0.000444010 -0.000114712 18 6 0.000511980 -0.000067104 0.001031801 19 8 -0.000159648 -0.000061495 -0.000231046 20 1 -0.000018154 0.000039866 0.000184716 21 1 0.000273124 0.000020043 0.000308197 22 8 -0.000069884 -0.000123995 0.000043161 23 8 -0.000171265 0.000138331 -0.000475726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031801 RMS 0.000237652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598441 RMS 0.000136394 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -1.40D-05 DEPred=-1.74D-05 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 4.5437D+00 9.3937D-02 Trust test= 8.04D-01 RLast= 3.13D-02 DXMaxT set to 2.70D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00545 0.00622 0.01334 0.01892 0.02053 Eigenvalues --- 0.02111 0.02224 0.03011 0.03163 0.03523 Eigenvalues --- 0.04079 0.04233 0.04421 0.04911 0.05003 Eigenvalues --- 0.05193 0.05248 0.05500 0.05849 0.06171 Eigenvalues --- 0.06718 0.07722 0.07788 0.07992 0.08458 Eigenvalues --- 0.08854 0.09852 0.10321 0.11002 0.11220 Eigenvalues --- 0.13247 0.15993 0.16216 0.16556 0.19132 Eigenvalues --- 0.19482 0.22559 0.25004 0.25759 0.26584 Eigenvalues --- 0.28059 0.29588 0.30953 0.32848 0.34446 Eigenvalues --- 0.35322 0.35340 0.35398 0.36655 0.36722 Eigenvalues --- 0.36877 0.36921 0.37439 0.37978 0.38709 Eigenvalues --- 0.39109 0.45949 0.49156 0.51481 0.58217 Eigenvalues --- 0.68205 1.09399 1.12183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.68188320D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84454 0.33790 -0.10304 -0.14769 0.06828 Iteration 1 RMS(Cart)= 0.00266706 RMS(Int)= 0.00001032 Iteration 2 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86544 -0.00013 0.00062 0.00110 0.00171 2.86716 R2 2.04054 -0.00002 0.00010 -0.00010 0.00000 2.04054 R3 2.93433 0.00005 -0.00033 -0.00089 -0.00122 2.93311 R4 2.93674 -0.00060 -0.00054 0.00019 -0.00035 2.93638 R5 2.86550 -0.00016 0.00060 0.00086 0.00145 2.86695 R6 2.04039 0.00003 0.00006 -0.00003 0.00003 2.04043 R7 2.93486 -0.00011 -0.00038 -0.00098 -0.00136 2.93350 R8 2.93519 -0.00039 0.00012 0.00048 0.00060 2.93580 R9 2.49367 -0.00023 -0.00026 0.00061 0.00034 2.49401 R10 2.02455 -0.00007 -0.00004 -0.00002 -0.00006 2.02449 R11 2.02449 -0.00004 -0.00002 -0.00005 -0.00007 2.02442 R12 2.04759 -0.00020 0.00016 -0.00022 -0.00006 2.04753 R13 2.04349 0.00000 0.00003 0.00005 0.00008 2.04356 R14 2.94466 0.00036 0.00044 -0.00072 -0.00027 2.94440 R15 2.04344 0.00001 0.00002 0.00008 0.00010 2.04354 R16 2.04742 -0.00023 0.00013 -0.00023 -0.00010 2.04732 R17 2.86570 -0.00016 -0.00029 -0.00061 -0.00090 2.86480 R18 2.61542 -0.00003 -0.00001 0.00050 0.00049 2.61590 R19 2.24747 0.00013 0.00001 -0.00001 0.00000 2.24747 R20 2.90225 -0.00026 0.00099 0.00025 0.00124 2.90349 R21 2.04283 -0.00016 0.00005 -0.00042 -0.00038 2.04245 R22 2.86655 -0.00024 -0.00021 -0.00071 -0.00092 2.86563 R23 2.04313 -0.00015 0.00015 -0.00057 -0.00042 2.04271 R24 2.61516 -0.00001 -0.00012 -0.00011 -0.00023 2.61493 R25 2.24741 0.00024 0.00005 0.00015 0.00021 2.24761 A1 1.97312 0.00000 -0.00047 -0.00014 -0.00061 1.97251 A2 1.87547 0.00018 -0.00064 0.00222 0.00158 1.87706 A3 1.86386 -0.00032 0.00002 -0.00257 -0.00255 1.86132 A4 1.93807 -0.00006 -0.00002 0.00004 0.00002 1.93809 A5 1.91554 0.00007 0.00043 0.00054 0.00097 1.91651 A6 1.89469 0.00013 0.00072 -0.00018 0.00054 1.89523 A7 1.97328 -0.00003 -0.00027 -0.00046 -0.00073 1.97255 A8 1.87337 0.00029 -0.00066 0.00291 0.00225 1.87562 A9 1.86637 -0.00046 -0.00012 -0.00320 -0.00332 1.86305 A10 1.93809 -0.00013 -0.00011 0.00021 0.00010 1.93819 A11 1.91513 0.00022 0.00059 0.00108 0.00166 1.91679 A12 1.89457 0.00009 0.00059 -0.00066 -0.00008 1.89449 A13 2.00213 0.00004 0.00017 -0.00009 0.00008 2.00221 A14 2.11257 -0.00005 -0.00023 -0.00021 -0.00043 2.11214 A15 2.16836 0.00001 0.00006 0.00031 0.00038 2.16874 A16 2.00196 0.00005 -0.00004 0.00010 0.00007 2.00203 A17 2.11255 -0.00003 -0.00017 -0.00024 -0.00041 2.11215 A18 2.16858 -0.00002 0.00021 0.00015 0.00036 2.16894 A19 1.92082 0.00013 -0.00066 0.00154 0.00088 1.92170 A20 1.89528 -0.00006 0.00019 -0.00044 -0.00025 1.89503 A21 1.90879 -0.00004 0.00009 0.00043 0.00052 1.90930 A22 1.87279 -0.00005 -0.00030 -0.00037 -0.00068 1.87211 A23 1.94048 -0.00002 0.00007 -0.00044 -0.00037 1.94011 A24 1.92497 0.00005 0.00061 -0.00073 -0.00012 1.92485 A25 1.90820 -0.00012 0.00004 0.00059 0.00063 1.90883 A26 1.89454 -0.00007 0.00024 -0.00026 -0.00002 1.89451 A27 1.92146 0.00015 -0.00082 0.00125 0.00043 1.92190 A28 1.92480 0.00010 0.00062 -0.00069 -0.00006 1.92473 A29 1.94044 0.00003 0.00011 -0.00040 -0.00029 1.94015 A30 1.87370 -0.00009 -0.00019 -0.00051 -0.00070 1.87300 A31 1.90023 0.00003 -0.00013 -0.00007 -0.00017 1.90006 A32 2.25311 0.00005 0.00000 0.00033 0.00029 2.25340 A33 2.12967 -0.00008 0.00018 -0.00033 -0.00019 2.12948 A34 1.94111 0.00008 -0.00005 0.00172 0.00166 1.94277 A35 1.91569 -0.00001 -0.00002 -0.00016 -0.00019 1.91551 A36 1.91384 -0.00009 -0.00012 -0.00253 -0.00264 1.91120 A37 1.82768 0.00005 0.00001 -0.00016 -0.00012 1.82755 A38 1.89856 -0.00007 0.00018 0.00093 0.00111 1.89967 A39 1.96591 0.00004 0.00001 0.00039 0.00039 1.96630 A40 1.91629 0.00018 -0.00008 0.00052 0.00045 1.91674 A41 1.94133 -0.00005 -0.00026 0.00116 0.00089 1.94223 A42 1.91602 -0.00018 -0.00004 -0.00300 -0.00304 1.91298 A43 1.82730 -0.00002 -0.00027 0.00035 0.00009 1.82739 A44 1.96517 -0.00003 -0.00002 0.00000 -0.00003 1.96515 A45 1.89650 0.00011 0.00066 0.00121 0.00186 1.89836 A46 1.90016 0.00011 0.00004 -0.00021 -0.00013 1.90003 A47 2.25288 0.00000 -0.00017 0.00022 0.00004 2.25292 A48 2.12982 -0.00010 0.00023 0.00004 0.00025 2.13007 A49 1.96939 -0.00017 0.00018 0.00008 0.00032 1.96971 D1 3.12208 0.00004 0.00035 0.00070 0.00105 3.12312 D2 -0.03392 0.00001 0.00134 0.00156 0.00290 -0.03103 D3 -1.01644 0.00010 -0.00044 0.00224 0.00180 -1.01464 D4 2.11075 0.00007 0.00055 0.00310 0.00365 2.11440 D5 1.01372 0.00018 0.00009 0.00184 0.00193 1.01565 D6 -2.14228 0.00015 0.00107 0.00271 0.00377 -2.13851 D7 3.09146 -0.00012 -0.00001 -0.00041 -0.00042 3.09105 D8 -1.14647 -0.00014 -0.00064 -0.00024 -0.00088 -1.14736 D9 0.95495 -0.00015 0.00027 -0.00113 -0.00087 0.95409 D10 -1.02560 -0.00004 -0.00105 0.00095 -0.00009 -1.02570 D11 1.01964 -0.00006 -0.00168 0.00112 -0.00056 1.01909 D12 3.12107 -0.00006 -0.00077 0.00023 -0.00054 3.12053 D13 1.08168 0.00009 -0.00007 0.00154 0.00147 1.08315 D14 3.12693 0.00007 -0.00070 0.00170 0.00101 3.12794 D15 -1.05483 0.00007 0.00021 0.00081 0.00102 -1.05381 D16 -2.97936 -0.00023 -0.00017 -0.00181 -0.00199 -2.98135 D17 -0.96511 -0.00013 -0.00019 -0.00109 -0.00128 -0.96639 D18 1.20323 -0.00014 -0.00028 -0.00242 -0.00269 1.20054 D19 1.15912 -0.00007 0.00014 -0.00036 -0.00023 1.15889 D20 -3.10981 0.00004 0.00012 0.00036 0.00047 -3.10933 D21 -0.94147 0.00002 0.00003 -0.00097 -0.00094 -0.94241 D22 -0.96203 -0.00012 -0.00055 -0.00063 -0.00119 -0.96323 D23 1.05222 -0.00001 -0.00057 0.00008 -0.00049 1.05173 D24 -3.06263 -0.00003 -0.00066 -0.00124 -0.00190 -3.06453 D25 -3.12336 -0.00007 -0.00051 -0.00080 -0.00132 -3.12467 D26 0.03421 -0.00001 -0.00131 -0.00160 -0.00291 0.03130 D27 1.01652 -0.00010 0.00026 -0.00283 -0.00257 1.01395 D28 -2.10909 -0.00004 -0.00053 -0.00363 -0.00417 -2.11326 D29 -1.01371 -0.00012 -0.00003 -0.00191 -0.00193 -1.01564 D30 2.14386 -0.00006 -0.00082 -0.00271 -0.00353 2.14033 D31 -0.96317 0.00017 -0.00033 0.00285 0.00252 -0.96065 D32 1.13725 0.00018 0.00059 0.00221 0.00280 1.14006 D33 -3.09966 0.00011 0.00003 0.00216 0.00219 -3.09747 D34 -3.12808 0.00008 0.00051 0.00133 0.00184 -3.12624 D35 -1.02766 0.00009 0.00144 0.00068 0.00212 -1.02554 D36 1.01861 0.00003 0.00088 0.00063 0.00151 1.02012 D37 1.04839 -0.00017 -0.00052 0.00029 -0.00023 1.04816 D38 -3.13437 -0.00016 0.00041 -0.00035 0.00005 -3.13432 D39 -1.08811 -0.00023 -0.00015 -0.00041 -0.00056 -1.08867 D40 0.95572 0.00017 -0.00023 0.00242 0.00219 0.95792 D41 2.97001 0.00022 -0.00075 0.00384 0.00309 2.97311 D42 -1.21358 0.00021 -0.00012 0.00411 0.00399 -1.20959 D43 3.10195 -0.00002 -0.00028 0.00050 0.00022 3.10217 D44 -1.16695 0.00003 -0.00080 0.00192 0.00112 -1.16582 D45 0.93265 0.00002 -0.00017 0.00219 0.00202 0.93467 D46 -1.06038 0.00002 0.00031 0.00101 0.00132 -1.05906 D47 0.95391 0.00007 -0.00021 0.00243 0.00222 0.95613 D48 3.05350 0.00006 0.00042 0.00270 0.00312 3.05662 D49 0.00136 0.00006 0.00016 0.00012 0.00028 0.00163 D50 -3.12530 0.00009 -0.00086 -0.00077 -0.00163 -3.12693 D51 3.12639 0.00000 0.00099 0.00094 0.00192 3.12831 D52 -0.00027 0.00003 -0.00004 0.00005 0.00002 -0.00026 D53 0.00574 -0.00003 0.00012 -0.00123 -0.00111 0.00463 D54 -2.07607 0.00006 -0.00057 -0.00085 -0.00143 -2.07750 D55 2.13083 0.00009 -0.00081 0.00048 -0.00033 2.13050 D56 -2.11896 -0.00015 0.00084 -0.00316 -0.00232 -2.12128 D57 2.08241 -0.00005 0.00015 -0.00278 -0.00264 2.07977 D58 0.00613 -0.00002 -0.00009 -0.00145 -0.00154 0.00459 D59 2.08893 -0.00011 0.00078 -0.00194 -0.00116 2.08777 D60 0.00712 -0.00001 0.00009 -0.00157 -0.00148 0.00564 D61 -2.06916 0.00002 -0.00015 -0.00024 -0.00039 -2.06955 D62 2.06366 0.00005 -0.00017 0.00263 0.00245 2.06611 D63 -0.00434 -0.00002 -0.00013 0.00203 0.00190 -0.00245 D64 -2.10994 -0.00006 -0.00024 0.00119 0.00094 -2.10900 D65 -1.05751 0.00006 -0.00040 0.00655 0.00614 -1.05137 D66 -3.12551 0.00000 -0.00036 0.00595 0.00559 -3.11992 D67 1.05208 -0.00004 -0.00047 0.00510 0.00463 1.05672 D68 0.00057 -0.00005 -0.00048 -0.00264 -0.00313 -0.00256 D69 3.12346 -0.00006 -0.00028 -0.00621 -0.00650 3.11696 D70 0.00647 -0.00004 0.00021 -0.00084 -0.00063 0.00584 D71 -2.07904 -0.00005 0.00070 -0.00266 -0.00195 -2.08099 D72 2.14694 -0.00016 0.00009 -0.00432 -0.00423 2.14271 D73 2.09161 0.00009 0.00015 0.00102 0.00117 2.09278 D74 0.00611 0.00007 0.00064 -0.00080 -0.00016 0.00595 D75 -2.05110 -0.00004 0.00003 -0.00246 -0.00244 -2.05354 D76 -2.13128 0.00006 0.00038 0.00225 0.00263 -2.12865 D77 2.06640 0.00004 0.00087 0.00043 0.00130 2.06771 D78 0.00920 -0.00007 0.00025 -0.00123 -0.00098 0.00822 D79 -2.07468 -0.00027 -0.00058 -0.00208 -0.00266 -2.07734 D80 1.03939 0.00008 0.00499 0.00002 0.00501 1.04440 D81 -0.00607 -0.00010 -0.00096 -0.00067 -0.00162 -0.00769 D82 3.10800 0.00025 0.00461 0.00144 0.00605 3.11405 D83 2.09742 -0.00009 -0.00080 0.00013 -0.00066 2.09675 D84 -1.07170 0.00027 0.00477 0.00223 0.00701 -1.06469 D85 0.00359 0.00010 0.00092 0.00209 0.00302 0.00661 D86 -3.11280 -0.00023 -0.00417 0.00016 -0.00400 -3.11680 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.014311 0.001800 NO RMS Displacement 0.002669 0.001200 NO Predicted change in Energy=-1.124945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232792 -0.910764 0.355471 2 6 0 0.407185 1.537830 0.206104 3 6 0 1.911890 1.381697 0.320763 4 6 0 2.332879 0.133262 0.398073 5 1 0 1.608436 -1.922046 0.402238 6 1 0 0.094362 2.568308 0.127930 7 1 0 2.555220 2.237899 0.348382 8 1 0 3.360888 -0.151722 0.496121 9 6 0 0.265995 -0.620230 1.534461 10 1 0 -0.566497 -1.313394 1.512939 11 1 0 0.795888 -0.783790 2.462848 12 6 0 -0.227979 0.854913 1.447055 13 1 0 0.069134 1.402659 2.330863 14 1 0 -1.308616 0.902561 1.386278 15 6 0 -0.795301 -1.534651 -1.031129 16 6 0 0.465892 -0.695094 -0.978640 17 6 0 -0.028290 0.757186 -1.064522 18 6 0 -1.538099 0.645455 -1.151366 19 8 0 -1.889592 -0.692768 -1.131041 20 1 0 1.101912 -0.968304 -1.808702 21 1 0 0.333926 1.267712 -1.945786 22 8 0 -0.912437 -2.716868 -0.975457 23 8 0 -2.351984 1.510887 -1.208412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588349 0.000000 3 C 2.391183 1.517123 0.000000 4 C 1.517233 2.391226 1.319772 0.000000 5 H 1.079809 3.667726 3.318650 2.179249 0.000000 6 H 3.667661 1.079747 2.179138 3.318642 4.746677 7 H 3.415105 2.263712 1.071316 2.116932 4.266666 8 H 2.263784 3.415122 2.117007 1.071276 2.492779 9 C 1.552135 2.538049 2.861774 2.476114 2.186048 10 H 2.176990 3.284107 3.850611 3.426678 2.516833 11 H 2.155932 3.260967 3.243968 2.732512 2.490376 12 C 2.538311 1.552342 2.474889 2.859919 3.489350 13 H 3.257023 2.155725 2.727030 3.235983 4.140375 14 H 3.287775 2.177234 3.425866 3.850825 4.178030 15 C 2.534770 3.523756 4.202568 3.822311 2.825344 16 C 1.553867 2.528441 2.844718 2.463159 2.172013 17 C 2.527601 1.553556 2.464412 2.846680 3.465334 18 C 3.517131 2.534401 3.822518 4.200901 4.348152 19 O 3.465043 3.469684 4.567539 4.566156 4.012265 20 H 2.168891 3.289802 3.273101 2.756553 2.460578 21 H 3.293857 2.170014 2.764092 3.282752 4.160786 22 O 3.104093 4.608681 5.143466 4.532318 2.980703 23 O 4.600080 3.100741 4.531632 5.140679 5.483078 6 7 8 9 10 6 H 0.000000 7 H 2.492708 0.000000 8 H 4.266653 2.526107 0.000000 9 C 3.489207 3.849186 3.297880 0.000000 10 H 4.174039 4.869599 4.219924 1.083505 0.000000 11 H 4.144942 4.086174 3.293440 1.081406 1.743244 12 C 2.186257 3.296350 3.846759 1.558107 2.195562 13 H 2.492447 3.287625 4.076521 2.182909 2.906884 14 H 2.515254 4.217770 4.869103 2.195507 2.340351 15 C 4.355364 5.230791 4.638846 2.923144 2.563901 16 C 3.465880 3.837802 3.294112 2.522150 2.766964 17 C 2.171900 3.295957 3.840345 2.956111 3.349668 18 C 2.828231 4.641162 5.229701 3.474246 3.446683 19 O 4.019415 5.525745 5.523398 3.428807 3.020991 20 H 4.156119 4.128541 3.328962 3.463619 3.733092 21 H 2.459520 3.337456 4.140072 3.959931 4.408588 22 O 5.492194 6.190873 5.196809 3.476246 2.877764 23 O 2.981368 5.199308 6.189233 4.349577 4.309324 11 12 13 14 15 11 H 0.000000 12 C 2.182999 0.000000 13 H 2.307846 1.081396 0.000000 14 H 2.903742 1.083394 1.743713 0.000000 15 C 3.911975 3.489021 4.547310 3.470929 0.000000 16 C 3.458410 2.961077 3.938375 3.360687 1.515988 17 C 3.936523 2.521398 3.457567 2.768897 2.417010 18 C 4.533517 2.917547 3.909281 2.560938 2.306310 19 O 4.487329 3.435528 4.495798 3.036364 1.384277 20 H 4.286471 3.961399 4.880993 4.417995 2.127154 21 H 4.884477 3.463742 4.286963 3.732818 3.156736 22 O 4.298500 4.369744 5.372684 4.339933 1.189310 23 O 5.352830 3.463120 4.289521 2.862008 3.424907 16 17 18 19 20 16 C 0.000000 17 C 1.536460 0.000000 18 C 2.417206 1.516426 0.000000 19 O 2.360411 2.360347 1.383763 0.000000 20 H 1.080818 2.192823 3.163220 3.079650 0.000000 21 H 2.192120 1.080954 2.126684 3.074300 2.368198 22 O 2.446911 3.585903 3.424560 2.253002 2.794526 23 O 3.586024 2.447105 1.189385 2.252973 4.293732 21 22 23 21 H 0.000000 22 O 4.286237 0.000000 23 O 2.795884 4.472189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093200 1.297513 -0.030873 2 6 0 -1.105331 -1.290752 -0.047922 3 6 0 -2.339638 -0.646699 -0.650701 4 6 0 -2.334056 0.673026 -0.641026 5 1 0 -1.109139 2.376968 -0.053418 6 1 0 -1.131166 -2.369553 -0.085008 7 1 0 -3.142685 -1.243608 -1.033498 8 1 0 -3.131765 1.282409 -1.015119 9 6 0 -0.972311 0.772152 1.424636 10 1 0 -0.068545 1.153854 1.884520 11 1 0 -1.808106 1.149631 1.997694 12 6 0 -0.983661 -0.785884 1.414977 13 1 0 -1.828149 -1.158050 1.978670 14 1 0 -0.087807 -1.186394 1.874084 15 6 0 1.431985 1.150032 -0.194418 16 6 0 0.118282 0.771578 -0.849534 17 6 0 0.113436 -0.764863 -0.855130 18 6 0 1.421233 -1.156253 -0.194804 19 8 0 2.112186 -0.006672 0.145561 20 1 0 0.090827 1.191707 -1.844976 21 1 0 0.091540 -1.176472 -1.854410 22 8 0 1.866295 2.230679 0.046485 23 8 0 1.844589 -2.241457 0.045483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2783093 0.9303690 0.6866381 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4061506377 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000565 0.000182 -0.000619 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718729736 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055898 0.000335704 -0.000403971 2 6 0.000237835 -0.000374319 -0.000256926 3 6 -0.000268652 -0.000382745 -0.000015197 4 6 -0.000550231 0.000096743 -0.000087881 5 1 0.000012022 0.000033341 0.000056349 6 1 0.000005688 0.000003415 0.000078084 7 1 -0.000001310 -0.000049523 -0.000032498 8 1 -0.000006387 0.000032993 -0.000032476 9 6 -0.000080986 -0.000326534 0.000121397 10 1 0.000124778 0.000107307 0.000013292 11 1 0.000045671 -0.000058475 -0.000022564 12 6 -0.000194213 0.000233972 0.000029762 13 1 -0.000065278 0.000073239 -0.000010768 14 1 0.000150711 0.000057353 0.000057976 15 6 0.000095969 0.000213936 0.000375049 16 6 0.000153714 0.000622331 0.000359331 17 6 0.000343060 -0.000318881 0.000363329 18 6 0.000439450 0.000064864 -0.000255400 19 8 -0.000208877 -0.000219258 0.000001517 20 1 -0.000145929 0.000074869 -0.000129092 21 1 0.000001958 -0.000073289 -0.000013930 22 8 -0.000047548 -0.000121319 -0.000205431 23 8 -0.000097343 -0.000025725 0.000010052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622331 RMS 0.000206778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592873 RMS 0.000113555 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -8.95D-06 DEPred=-1.12D-05 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 4.5437D+00 7.5888D-02 Trust test= 7.96D-01 RLast= 2.53D-02 DXMaxT set to 2.70D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00535 0.00624 0.01314 0.02018 0.02060 Eigenvalues --- 0.02129 0.02241 0.03024 0.03159 0.03532 Eigenvalues --- 0.04077 0.04320 0.04420 0.04918 0.05133 Eigenvalues --- 0.05159 0.05457 0.05666 0.06160 0.06193 Eigenvalues --- 0.06723 0.07784 0.07935 0.08007 0.08396 Eigenvalues --- 0.09135 0.10075 0.10211 0.10948 0.11277 Eigenvalues --- 0.13021 0.15995 0.16189 0.16588 0.19120 Eigenvalues --- 0.19487 0.22603 0.24993 0.25281 0.26002 Eigenvalues --- 0.28065 0.28859 0.30943 0.32800 0.34412 Eigenvalues --- 0.35320 0.35331 0.35394 0.36643 0.36702 Eigenvalues --- 0.36877 0.36913 0.37453 0.37883 0.38573 Eigenvalues --- 0.39140 0.45999 0.49180 0.51485 0.61336 Eigenvalues --- 0.68583 1.09031 1.12223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.08662556D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88066 0.14301 -0.05307 0.02720 0.00219 Iteration 1 RMS(Cart)= 0.00076510 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86716 -0.00051 -0.00022 -0.00013 -0.00036 2.86680 R2 2.04054 -0.00002 0.00000 -0.00004 -0.00004 2.04050 R3 2.93311 0.00005 0.00014 0.00000 0.00014 2.93325 R4 2.93638 -0.00040 -0.00002 -0.00100 -0.00102 2.93537 R5 2.86695 -0.00045 -0.00019 -0.00011 -0.00030 2.86665 R6 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R7 2.93350 0.00000 0.00016 -0.00022 -0.00006 2.93344 R8 2.93580 -0.00031 -0.00007 -0.00078 -0.00085 2.93494 R9 2.49401 -0.00050 -0.00001 -0.00083 -0.00083 2.49317 R10 2.02449 -0.00004 0.00000 -0.00008 -0.00007 2.02442 R11 2.02442 -0.00002 0.00001 -0.00003 -0.00003 2.02439 R12 2.04753 -0.00016 -0.00001 -0.00030 -0.00031 2.04722 R13 2.04356 0.00001 -0.00001 0.00003 0.00002 2.04358 R14 2.94440 0.00019 -0.00002 0.00096 0.00095 2.94534 R15 2.04354 0.00001 -0.00001 0.00003 0.00002 2.04357 R16 2.04732 -0.00015 0.00000 -0.00029 -0.00029 2.04703 R17 2.86480 0.00000 0.00010 -0.00011 -0.00001 2.86479 R18 2.61590 -0.00011 -0.00005 -0.00008 -0.00012 2.61578 R19 2.24747 0.00012 0.00000 0.00008 0.00008 2.24755 R20 2.90349 -0.00059 -0.00017 -0.00055 -0.00072 2.90276 R21 2.04245 -0.00001 0.00003 -0.00002 0.00001 2.04246 R22 2.86563 -0.00012 0.00010 -0.00030 -0.00020 2.86543 R23 2.04271 -0.00002 0.00002 -0.00003 -0.00001 2.04270 R24 2.61493 0.00009 0.00004 0.00015 0.00018 2.61511 R25 2.24761 0.00005 -0.00003 0.00009 0.00006 2.24767 A1 1.97251 0.00002 0.00006 -0.00012 -0.00006 1.97245 A2 1.87706 0.00004 -0.00008 -0.00016 -0.00024 1.87682 A3 1.86132 -0.00015 0.00025 -0.00046 -0.00021 1.86110 A4 1.93809 -0.00008 -0.00003 -0.00010 -0.00013 1.93797 A5 1.91651 0.00003 -0.00004 0.00019 0.00015 1.91666 A6 1.89523 0.00015 -0.00016 0.00066 0.00050 1.89573 A7 1.97255 0.00003 0.00006 -0.00012 -0.00006 1.97249 A8 1.87562 0.00006 -0.00015 0.00012 -0.00004 1.87558 A9 1.86305 -0.00017 0.00032 -0.00069 -0.00037 1.86268 A10 1.93819 -0.00012 -0.00003 -0.00029 -0.00033 1.93787 A11 1.91679 0.00004 -0.00009 0.00023 0.00014 1.91694 A12 1.89449 0.00017 -0.00010 0.00078 0.00069 1.89518 A13 2.00221 0.00005 -0.00001 0.00004 0.00003 2.00224 A14 2.11214 0.00000 0.00004 0.00004 0.00008 2.11222 A15 2.16874 -0.00005 -0.00003 -0.00006 -0.00010 2.16864 A16 2.00203 0.00008 0.00001 0.00011 0.00011 2.00214 A17 2.11215 -0.00001 0.00003 0.00003 0.00006 2.11221 A18 2.16894 -0.00007 -0.00004 -0.00012 -0.00017 2.16877 A19 1.92170 0.00005 -0.00008 -0.00004 -0.00012 1.92158 A20 1.89503 -0.00001 0.00004 -0.00035 -0.00031 1.89472 A21 1.90930 -0.00013 -0.00005 -0.00022 -0.00027 1.90904 A22 1.87211 -0.00003 0.00007 0.00012 0.00020 1.87231 A23 1.94011 0.00003 0.00000 -0.00002 -0.00001 1.94010 A24 1.92485 0.00009 0.00002 0.00050 0.00052 1.92537 A25 1.90883 -0.00016 -0.00005 -0.00030 -0.00035 1.90847 A26 1.89451 0.00001 0.00001 -0.00007 -0.00005 1.89446 A27 1.92190 0.00005 -0.00003 -0.00018 -0.00020 1.92169 A28 1.92473 0.00010 0.00001 0.00062 0.00062 1.92536 A29 1.94015 0.00006 -0.00001 0.00017 0.00016 1.94032 A30 1.87300 -0.00007 0.00007 -0.00025 -0.00018 1.87282 A31 1.90006 0.00005 0.00002 0.00013 0.00015 1.90020 A32 2.25340 0.00004 -0.00003 0.00023 0.00020 2.25360 A33 2.12948 -0.00008 0.00003 -0.00031 -0.00028 2.12920 A34 1.94277 -0.00007 -0.00023 0.00025 0.00002 1.94279 A35 1.91551 0.00006 0.00004 0.00018 0.00021 1.91572 A36 1.91120 0.00006 0.00023 0.00082 0.00105 1.91225 A37 1.82755 0.00009 0.00001 0.00016 0.00017 1.82773 A38 1.89967 -0.00004 -0.00003 -0.00047 -0.00050 1.89916 A39 1.96630 -0.00011 -0.00003 -0.00098 -0.00101 1.96529 A40 1.91674 0.00003 -0.00003 0.00005 0.00001 1.91675 A41 1.94223 0.00002 -0.00004 0.00051 0.00048 1.94270 A42 1.91298 0.00003 0.00026 0.00040 0.00066 1.91363 A43 1.82739 0.00001 0.00002 -0.00016 -0.00015 1.82725 A44 1.96515 -0.00006 0.00004 -0.00073 -0.00069 1.96446 A45 1.89836 -0.00004 -0.00026 -0.00009 -0.00035 1.89801 A46 1.90003 0.00010 -0.00001 0.00038 0.00037 1.90040 A47 2.25292 0.00005 0.00000 0.00015 0.00016 2.25307 A48 2.13007 -0.00015 -0.00003 -0.00051 -0.00054 2.12953 A49 1.96971 -0.00024 -0.00003 -0.00050 -0.00053 1.96918 D1 3.12312 -0.00003 -0.00005 0.00020 0.00015 3.12327 D2 -0.03103 0.00001 -0.00031 0.00099 0.00068 -0.03034 D3 -1.01464 -0.00010 -0.00010 -0.00011 -0.00022 -1.01485 D4 2.11440 -0.00005 -0.00036 0.00068 0.00032 2.11472 D5 1.01565 0.00002 -0.00020 0.00034 0.00014 1.01579 D6 -2.13851 0.00006 -0.00046 0.00114 0.00067 -2.13783 D7 3.09105 -0.00003 -0.00007 0.00034 0.00027 3.09132 D8 -1.14736 -0.00004 0.00000 0.00026 0.00026 -1.14710 D9 0.95409 -0.00002 0.00001 0.00053 0.00054 0.95463 D10 -1.02570 -0.00003 -0.00006 0.00002 -0.00004 -1.02574 D11 1.01909 -0.00004 0.00001 -0.00006 -0.00005 1.01903 D12 3.12053 -0.00002 0.00002 0.00021 0.00023 3.12076 D13 1.08315 0.00005 -0.00024 0.00063 0.00039 1.08354 D14 3.12794 0.00004 -0.00017 0.00055 0.00038 3.12831 D15 -1.05381 0.00006 -0.00016 0.00081 0.00066 -1.05315 D16 -2.98135 -0.00010 0.00026 -0.00010 0.00016 -2.98119 D17 -0.96639 0.00001 0.00015 0.00036 0.00051 -0.96588 D18 1.20054 -0.00005 0.00029 -0.00021 0.00008 1.20062 D19 1.15889 -0.00004 0.00005 0.00022 0.00027 1.15916 D20 -3.10933 0.00006 -0.00006 0.00067 0.00062 -3.10872 D21 -0.94241 0.00000 0.00008 0.00011 0.00020 -0.94221 D22 -0.96323 -0.00006 0.00022 -0.00020 0.00002 -0.96321 D23 1.05173 0.00005 0.00011 0.00026 0.00037 1.05210 D24 -3.06453 -0.00001 0.00025 -0.00031 -0.00005 -3.06458 D25 -3.12467 0.00003 0.00008 0.00012 0.00020 -3.12447 D26 0.03130 -0.00002 0.00031 -0.00116 -0.00085 0.03045 D27 1.01395 0.00012 0.00019 0.00049 0.00068 1.01463 D28 -2.11326 0.00008 0.00043 -0.00080 -0.00037 -2.11363 D29 -1.01564 -0.00002 0.00022 -0.00013 0.00009 -1.01555 D30 2.14033 -0.00006 0.00045 -0.00142 -0.00096 2.13937 D31 -0.96065 0.00001 -0.00020 0.00035 0.00015 -0.96050 D32 1.14006 0.00005 -0.00021 0.00088 0.00067 1.14072 D33 -3.09747 0.00001 -0.00014 0.00044 0.00030 -3.09717 D34 -3.12624 0.00001 -0.00015 0.00061 0.00046 -3.12578 D35 -1.02554 0.00005 -0.00016 0.00114 0.00098 -1.02456 D36 1.02012 0.00001 -0.00009 0.00071 0.00062 1.02074 D37 1.04816 -0.00007 0.00005 -0.00001 0.00004 1.04820 D38 -3.13432 -0.00004 0.00004 0.00052 0.00056 -3.13376 D39 -1.08867 -0.00008 0.00011 0.00009 0.00020 -1.08847 D40 0.95792 0.00001 -0.00022 0.00079 0.00057 0.95849 D41 2.97311 0.00005 -0.00024 0.00092 0.00068 2.97378 D42 -1.20959 0.00004 -0.00042 0.00140 0.00098 -1.20861 D43 3.10217 -0.00003 0.00000 0.00035 0.00035 3.10252 D44 -1.16582 0.00001 -0.00002 0.00048 0.00045 -1.16537 D45 0.93467 0.00000 -0.00020 0.00096 0.00075 0.93542 D46 -1.05906 -0.00005 -0.00016 0.00062 0.00047 -1.05859 D47 0.95613 -0.00001 -0.00018 0.00075 0.00057 0.95670 D48 3.05662 -0.00002 -0.00036 0.00124 0.00087 3.05750 D49 0.00163 0.00000 -0.00004 -0.00033 -0.00037 0.00127 D50 -3.12693 -0.00004 0.00023 -0.00116 -0.00092 -3.12786 D51 3.12831 0.00005 -0.00028 0.00101 0.00072 3.12903 D52 -0.00026 0.00001 -0.00001 0.00018 0.00017 -0.00009 D53 0.00463 0.00000 0.00012 -0.00068 -0.00056 0.00408 D54 -2.07750 0.00002 0.00013 -0.00078 -0.00066 -2.07815 D55 2.13050 0.00000 0.00005 -0.00099 -0.00094 2.12956 D56 -2.12128 0.00000 0.00025 -0.00047 -0.00022 -2.12150 D57 2.07977 0.00003 0.00026 -0.00058 -0.00032 2.07945 D58 0.00459 0.00000 0.00018 -0.00078 -0.00060 0.00398 D59 2.08777 -0.00004 0.00014 -0.00094 -0.00079 2.08697 D60 0.00564 -0.00002 0.00015 -0.00104 -0.00089 0.00475 D61 -2.06955 -0.00004 0.00007 -0.00125 -0.00118 -2.07073 D62 2.06611 0.00012 -0.00020 0.00111 0.00091 2.06702 D63 -0.00245 0.00003 -0.00013 0.00068 0.00055 -0.00190 D64 -2.10900 0.00013 -0.00008 0.00198 0.00190 -2.10710 D65 -1.05137 -0.00005 -0.00139 -0.00098 -0.00237 -1.05373 D66 -3.11992 -0.00013 -0.00131 -0.00142 -0.00273 -3.12265 D67 1.05672 -0.00003 -0.00126 -0.00012 -0.00138 1.05533 D68 -0.00256 0.00001 0.00040 -0.00019 0.00021 -0.00235 D69 3.11696 0.00016 0.00148 0.00173 0.00322 3.12018 D70 0.00584 -0.00001 0.00005 -0.00081 -0.00076 0.00508 D71 -2.08099 -0.00006 0.00010 -0.00134 -0.00124 -2.08223 D72 2.14271 0.00001 0.00038 -0.00076 -0.00038 2.14233 D73 2.09278 -0.00001 -0.00021 -0.00033 -0.00053 2.09225 D74 0.00595 -0.00006 -0.00015 -0.00087 -0.00102 0.00493 D75 -2.05354 0.00001 0.00013 -0.00028 -0.00015 -2.05369 D76 -2.12865 -0.00006 -0.00025 -0.00131 -0.00156 -2.13021 D77 2.06771 -0.00011 -0.00020 -0.00184 -0.00205 2.06566 D78 0.00822 -0.00004 0.00008 -0.00126 -0.00118 0.00704 D79 -2.07734 0.00001 0.00044 0.00057 0.00101 -2.07633 D80 1.04440 -0.00002 -0.00120 0.00166 0.00046 1.04486 D81 -0.00769 0.00006 0.00039 0.00079 0.00118 -0.00651 D82 3.11405 0.00003 -0.00125 0.00188 0.00064 3.11468 D83 2.09675 -0.00002 0.00031 -0.00019 0.00012 2.09688 D84 -1.06469 -0.00005 -0.00132 0.00090 -0.00042 -1.06512 D85 0.00661 -0.00005 -0.00050 -0.00040 -0.00090 0.00571 D86 -3.11680 -0.00002 0.00099 -0.00140 -0.00041 -3.11721 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.004421 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-2.901950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232576 -0.910706 0.355535 2 6 0 0.406872 1.537460 0.206455 3 6 0 1.911428 1.381373 0.321019 4 6 0 2.332370 0.133364 0.397909 5 1 0 1.608445 -1.921888 0.402125 6 1 0 0.094082 2.567959 0.128412 7 1 0 2.554837 2.237489 0.347932 8 1 0 3.360505 -0.151426 0.495026 9 6 0 0.266508 -0.620440 1.535288 10 1 0 -0.565660 -1.313754 1.514231 11 1 0 0.797387 -0.784013 2.463122 12 6 0 -0.228117 0.855003 1.447709 13 1 0 0.068582 1.403515 2.331197 14 1 0 -1.308599 0.902446 1.386716 15 6 0 -0.795530 -1.534325 -1.030373 16 6 0 0.465734 -0.694877 -0.977958 17 6 0 -0.027940 0.757158 -1.064057 18 6 0 -1.537560 0.645538 -1.152439 19 8 0 -1.889765 -0.692582 -1.131184 20 1 0 1.100794 -0.967683 -1.808895 21 1 0 0.334939 1.266892 -1.945502 22 8 0 -0.912822 -2.716677 -0.977046 23 8 0 -2.351462 1.510915 -1.210751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587959 0.000000 3 C 2.390745 1.516963 0.000000 4 C 1.517045 2.390749 1.319330 0.000000 5 H 1.079785 3.667309 3.318119 2.179024 0.000000 6 H 3.667270 1.079749 2.178952 3.318104 4.746256 7 H 3.414611 2.263584 1.071277 2.116444 4.266030 8 H 2.263636 3.414610 2.116501 1.071261 2.492565 9 C 1.552211 2.538116 2.861375 2.475810 2.186005 10 H 2.176850 3.284131 3.850121 3.426208 2.516612 11 H 2.155774 3.261025 3.243238 2.731823 2.490037 12 C 2.538542 1.552311 2.474702 2.859884 3.489603 13 H 3.257874 2.155669 2.727158 3.236607 4.141352 14 H 3.287617 2.176947 3.425443 3.850439 4.177969 15 C 2.534335 3.522978 4.201806 3.821640 2.825128 16 C 1.553329 2.527771 2.843973 2.462381 2.171629 17 C 2.527037 1.553105 2.463580 2.845615 3.464785 18 C 3.517035 2.534351 3.822048 4.200269 4.348067 19 O 3.465101 3.469425 4.567193 4.565822 4.012443 20 H 2.169187 3.289210 3.272877 2.756640 2.461062 21 H 3.292789 2.170093 2.763248 3.281187 4.159505 22 O 3.104840 4.608682 5.143479 4.532604 2.981709 23 O 4.600308 3.101223 4.531593 5.140400 5.483281 6 7 8 9 10 6 H 0.000000 7 H 2.492532 0.000000 8 H 4.266027 2.525402 0.000000 9 C 3.489258 3.848899 3.297717 0.000000 10 H 4.174140 4.869197 4.219544 1.083342 0.000000 11 H 4.145024 4.085601 3.292893 1.081418 1.743249 12 C 2.185995 3.296303 3.846910 1.558607 2.195874 13 H 2.491755 3.287905 4.077515 2.183813 2.907446 14 H 2.514911 4.217529 4.868911 2.195955 2.340888 15 C 4.354644 5.229844 4.638090 2.923307 2.564469 16 C 3.465296 3.836809 3.293132 2.522228 2.767270 17 C 2.171606 3.294819 3.838988 2.956530 3.350431 18 C 2.828169 4.640381 5.228799 3.475807 3.448846 19 O 4.019125 5.525178 5.522929 3.429984 3.022801 20 H 4.155406 4.127866 3.328757 3.464126 3.733631 21 H 2.460063 3.336143 4.137856 3.960127 4.409145 22 O 5.492110 6.190637 5.197002 3.478052 2.880135 23 O 2.981843 5.198959 6.188669 4.351686 4.312003 11 12 13 14 15 11 H 0.000000 12 C 2.183825 0.000000 13 H 2.309510 1.081410 0.000000 14 H 2.904818 1.083241 1.743485 0.000000 15 C 3.912142 3.488801 4.547278 3.470361 0.000000 16 C 3.458174 2.960982 3.938461 3.360264 1.515984 17 C 3.936669 2.521629 3.457578 2.769022 2.416862 18 C 4.535181 2.918781 3.910235 2.562368 2.305929 19 O 4.488672 3.436099 4.496312 3.036723 1.384211 20 H 4.286714 3.961522 4.881434 4.417520 2.126788 21 H 4.884264 3.464184 4.287163 3.733325 3.156301 22 O 4.300553 4.370944 5.374347 4.340744 1.189352 23 O 5.355304 3.465000 4.291101 2.864373 3.424462 16 17 18 19 20 16 C 0.000000 17 C 1.536076 0.000000 18 C 2.416680 1.516319 0.000000 19 O 2.360478 2.360645 1.383859 0.000000 20 H 1.080825 2.191780 3.161381 3.078703 0.000000 21 H 2.191297 1.080951 2.126332 3.074404 2.366119 22 O 2.447058 3.585821 3.424258 2.252806 2.793850 23 O 3.585568 2.447126 1.189418 2.252753 4.291771 21 22 23 21 H 0.000000 22 O 4.285281 0.000000 23 O 2.795740 4.471782 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093350 1.297261 -0.031570 2 6 0 -1.105009 -1.290623 -0.047434 3 6 0 -2.338960 -0.647052 -0.651056 4 6 0 -2.333470 0.672237 -0.642201 5 1 0 -1.109569 2.376676 -0.054748 6 1 0 -1.130761 -2.369442 -0.084084 7 1 0 -3.141417 -1.244139 -1.034701 8 1 0 -3.130792 1.281184 -1.017784 9 6 0 -0.973992 0.772926 1.424515 10 1 0 -0.070960 1.155187 1.884992 11 1 0 -1.810660 1.150767 1.996082 12 6 0 -0.984578 -0.785620 1.415487 13 1 0 -1.829035 -1.158605 1.978712 14 1 0 -0.088850 -1.185611 1.874932 15 6 0 1.431527 1.149890 -0.193230 16 6 0 0.118220 0.771145 -0.848963 17 6 0 0.113378 -0.764914 -0.854464 18 6 0 1.421470 -1.156016 -0.194799 19 8 0 2.112171 -0.006497 0.146672 20 1 0 0.092284 1.190203 -1.844904 21 1 0 0.091837 -1.175898 -1.854006 22 8 0 1.866870 2.230631 0.045586 23 8 0 1.845523 -2.241100 0.044965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784579 0.9302340 0.6866335 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4276691064 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 0.000150 -0.000059 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718733418 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203450 0.000273773 -0.000256759 2 6 0.000244613 -0.000131736 -0.000122940 3 6 -0.000323864 0.000132072 -0.000098101 4 6 -0.000222108 -0.000347294 -0.000039824 5 1 0.000017752 0.000009873 0.000061194 6 1 0.000009900 0.000015908 0.000058974 7 1 0.000002128 -0.000010138 -0.000001461 8 1 0.000005903 0.000011415 -0.000003701 9 6 -0.000077191 -0.000090659 0.000025808 10 1 0.000013529 0.000050394 0.000034969 11 1 0.000004788 -0.000000385 -0.000010193 12 6 -0.000071307 0.000017591 -0.000037738 13 1 -0.000019611 0.000002449 -0.000001957 14 1 0.000027814 0.000001174 0.000056847 15 6 -0.000001743 0.000004083 -0.000089349 16 6 0.000003112 0.000444805 0.000297825 17 6 0.000140425 -0.000380586 0.000180520 18 6 0.000101889 0.000152656 -0.000104965 19 8 -0.000028530 -0.000095699 0.000071019 20 1 -0.000071414 -0.000027758 -0.000045580 21 1 0.000019466 0.000020311 0.000038297 22 8 0.000027622 -0.000058738 0.000002525 23 8 -0.000006624 0.000006488 -0.000015410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444805 RMS 0.000130919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363766 RMS 0.000056661 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -3.68D-06 DEPred=-2.90D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-03 DXNew= 4.5437D+00 2.6104D-02 Trust test= 1.27D+00 RLast= 8.70D-03 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 Eigenvalues --- 0.00537 0.00656 0.01212 0.02024 0.02071 Eigenvalues --- 0.02191 0.02244 0.03025 0.03127 0.03517 Eigenvalues --- 0.04062 0.04313 0.04394 0.04919 0.05131 Eigenvalues --- 0.05269 0.05437 0.05663 0.06181 0.06218 Eigenvalues --- 0.06697 0.07785 0.07960 0.08026 0.08296 Eigenvalues --- 0.09281 0.10050 0.10287 0.11057 0.11555 Eigenvalues --- 0.13616 0.15996 0.16122 0.16585 0.19184 Eigenvalues --- 0.19532 0.22676 0.24976 0.25541 0.27921 Eigenvalues --- 0.28316 0.28662 0.30927 0.32813 0.34460 Eigenvalues --- 0.35138 0.35325 0.35387 0.35715 0.36679 Eigenvalues --- 0.36786 0.36877 0.36990 0.37582 0.38121 Eigenvalues --- 0.38999 0.45532 0.46905 0.51426 0.51832 Eigenvalues --- 0.70113 1.08836 1.12146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.31539956D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35495 -0.29491 -0.09733 0.01058 0.02672 Iteration 1 RMS(Cart)= 0.00081325 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86680 -0.00036 -0.00021 -0.00048 -0.00069 2.86611 R2 2.04050 0.00000 -0.00002 0.00001 -0.00001 2.04049 R3 2.93325 0.00007 0.00005 0.00013 0.00018 2.93343 R4 2.93537 -0.00019 -0.00055 -0.00030 -0.00085 2.93452 R5 2.86665 -0.00032 -0.00019 -0.00039 -0.00059 2.86606 R6 2.04043 0.00001 0.00001 0.00001 0.00002 2.04045 R7 2.93344 0.00002 -0.00005 0.00010 0.00005 2.93349 R8 2.93494 -0.00016 -0.00026 -0.00039 -0.00065 2.93429 R9 2.49317 0.00005 -0.00026 0.00021 -0.00004 2.49313 R10 2.02442 -0.00001 -0.00003 0.00000 -0.00004 2.02438 R11 2.02439 0.00000 -0.00002 0.00002 0.00000 2.02439 R12 2.04722 -0.00004 -0.00014 -0.00002 -0.00016 2.04706 R13 2.04358 -0.00001 0.00001 -0.00002 -0.00001 2.04357 R14 2.94534 -0.00001 0.00030 -0.00019 0.00011 2.94545 R15 2.04357 -0.00001 0.00002 -0.00001 0.00000 2.04357 R16 2.04703 -0.00003 -0.00013 0.00001 -0.00012 2.04691 R17 2.86479 0.00001 -0.00003 0.00007 0.00004 2.86483 R18 2.61578 -0.00003 -0.00004 0.00009 0.00005 2.61583 R19 2.24755 0.00006 0.00003 0.00003 0.00006 2.24761 R20 2.90276 -0.00030 -0.00034 -0.00066 -0.00100 2.90176 R21 2.04246 0.00000 -0.00002 0.00003 0.00001 2.04247 R22 2.86543 -0.00005 -0.00012 -0.00010 -0.00021 2.86522 R23 2.04270 -0.00002 -0.00003 -0.00002 -0.00005 2.04265 R24 2.61511 0.00008 0.00006 0.00031 0.00037 2.61548 R25 2.24767 0.00001 0.00002 -0.00001 0.00001 2.24769 A1 1.97245 -0.00002 -0.00007 -0.00016 -0.00022 1.97223 A2 1.87682 0.00006 0.00011 0.00008 0.00019 1.87701 A3 1.86110 -0.00005 -0.00018 0.00001 -0.00017 1.86093 A4 1.93797 -0.00004 -0.00010 -0.00029 -0.00039 1.93758 A5 1.91666 0.00004 0.00025 0.00044 0.00070 1.91735 A6 1.89573 0.00001 -0.00002 -0.00008 -0.00010 1.89562 A7 1.97249 -0.00002 -0.00009 -0.00005 -0.00014 1.97235 A8 1.87558 0.00006 0.00020 0.00019 0.00039 1.87597 A9 1.86268 -0.00007 -0.00033 -0.00020 -0.00052 1.86216 A10 1.93787 -0.00004 -0.00018 -0.00016 -0.00035 1.93752 A11 1.91694 0.00005 0.00042 0.00015 0.00057 1.91750 A12 1.89518 0.00002 -0.00002 0.00008 0.00005 1.89523 A13 2.00224 0.00000 0.00005 -0.00004 0.00001 2.00225 A14 2.11222 0.00001 -0.00003 0.00011 0.00008 2.11230 A15 2.16864 -0.00001 -0.00002 -0.00006 -0.00009 2.16856 A16 2.00214 0.00000 0.00009 -0.00007 0.00002 2.00216 A17 2.11221 0.00001 -0.00003 0.00014 0.00011 2.11232 A18 2.16877 -0.00001 -0.00006 -0.00007 -0.00013 2.16864 A19 1.92158 0.00005 -0.00009 0.00037 0.00028 1.92186 A20 1.89472 0.00000 -0.00006 -0.00008 -0.00014 1.89458 A21 1.90904 -0.00004 -0.00004 -0.00015 -0.00020 1.90884 A22 1.87231 -0.00001 0.00001 0.00006 0.00007 1.87238 A23 1.94010 -0.00001 -0.00010 -0.00005 -0.00016 1.93994 A24 1.92537 0.00002 0.00028 -0.00013 0.00015 1.92552 A25 1.90847 -0.00005 -0.00008 0.00003 -0.00005 1.90843 A26 1.89446 0.00001 0.00005 -0.00005 0.00000 1.89447 A27 1.92169 0.00005 -0.00016 0.00039 0.00023 1.92192 A28 1.92536 0.00002 0.00033 -0.00022 0.00011 1.92547 A29 1.94032 0.00001 -0.00002 -0.00005 -0.00007 1.94025 A30 1.87282 -0.00003 -0.00013 -0.00010 -0.00023 1.87259 A31 1.90020 -0.00001 0.00003 -0.00018 -0.00015 1.90005 A32 2.25360 -0.00003 0.00007 -0.00010 -0.00003 2.25357 A33 2.12920 0.00004 -0.00008 0.00026 0.00019 2.12939 A34 1.94279 -0.00002 0.00007 0.00034 0.00041 1.94320 A35 1.91572 0.00003 0.00009 0.00022 0.00031 1.91603 A36 1.91225 0.00001 0.00012 0.00015 0.00026 1.91251 A37 1.82773 0.00005 0.00008 0.00010 0.00018 1.82790 A38 1.89916 -0.00005 -0.00011 -0.00066 -0.00077 1.89839 A39 1.96529 -0.00002 -0.00025 -0.00016 -0.00040 1.96489 A40 1.91675 0.00003 0.00012 -0.00006 0.00006 1.91681 A41 1.94270 -0.00002 0.00020 0.00024 0.00044 1.94315 A42 1.91363 -0.00002 -0.00009 -0.00015 -0.00024 1.91339 A43 1.82725 0.00004 -0.00003 0.00030 0.00027 1.82752 A44 1.96446 -0.00001 -0.00019 0.00005 -0.00014 1.96432 A45 1.89801 -0.00002 0.00000 -0.00036 -0.00036 1.89765 A46 1.90040 -0.00001 0.00011 -0.00029 -0.00018 1.90022 A47 2.25307 0.00000 0.00006 0.00013 0.00019 2.25327 A48 2.12953 0.00000 -0.00016 0.00015 -0.00001 2.12952 A49 1.96918 -0.00007 -0.00019 0.00008 -0.00011 1.96907 D1 3.12327 0.00000 0.00023 0.00033 0.00056 3.12383 D2 -0.03034 0.00001 0.00030 0.00048 0.00077 -0.02957 D3 -1.01485 -0.00001 0.00014 -0.00009 0.00005 -1.01480 D4 2.11472 -0.00001 0.00021 0.00006 0.00027 2.11498 D5 1.01579 0.00000 0.00007 -0.00014 -0.00006 1.01573 D6 -2.13783 0.00001 0.00014 0.00001 0.00016 -2.13767 D7 3.09132 -0.00001 -0.00026 0.00048 0.00023 3.09154 D8 -1.14710 0.00000 -0.00032 0.00071 0.00039 -1.14671 D9 0.95463 0.00000 -0.00004 0.00041 0.00037 0.95500 D10 -1.02574 -0.00002 -0.00032 0.00015 -0.00017 -1.02591 D11 1.01903 -0.00001 -0.00039 0.00038 -0.00001 1.01902 D12 3.12076 -0.00002 -0.00011 0.00008 -0.00003 3.12073 D13 1.08354 0.00001 -0.00009 0.00047 0.00038 1.08392 D14 3.12831 0.00002 -0.00015 0.00070 0.00054 3.12886 D15 -1.05315 0.00002 0.00013 0.00040 0.00052 -1.05263 D16 -2.98119 -0.00008 -0.00003 0.00000 -0.00003 -2.98122 D17 -0.96588 -0.00001 0.00016 0.00045 0.00061 -0.96527 D18 1.20062 -0.00002 -0.00001 0.00050 0.00049 1.20111 D19 1.15916 -0.00005 0.00001 -0.00008 -0.00007 1.15909 D20 -3.10872 0.00002 0.00020 0.00038 0.00057 -3.10814 D21 -0.94221 0.00001 0.00003 0.00043 0.00046 -0.94176 D22 -0.96321 -0.00004 -0.00001 0.00006 0.00005 -0.96316 D23 1.05210 0.00003 0.00018 0.00051 0.00069 1.05279 D24 -3.06458 0.00003 0.00001 0.00056 0.00057 -3.06401 D25 -3.12447 0.00000 -0.00018 -0.00016 -0.00034 -3.12482 D26 0.03045 0.00000 -0.00039 -0.00025 -0.00063 0.02982 D27 1.01463 0.00002 -0.00003 -0.00005 -0.00008 1.01455 D28 -2.11363 0.00002 -0.00024 -0.00014 -0.00038 -2.11400 D29 -1.01555 0.00000 0.00006 -0.00014 -0.00008 -1.01563 D30 2.13937 0.00000 -0.00015 -0.00022 -0.00037 2.13900 D31 -0.96050 0.00001 0.00026 0.00037 0.00063 -0.95987 D32 1.14072 0.00001 0.00065 0.00009 0.00074 1.14146 D33 -3.09717 0.00001 0.00044 0.00015 0.00060 -3.09657 D34 -3.12578 0.00002 0.00036 0.00041 0.00077 -3.12501 D35 -1.02456 0.00001 0.00075 0.00013 0.00088 -1.02368 D36 1.02074 0.00001 0.00054 0.00019 0.00073 1.02147 D37 1.04820 -0.00002 -0.00002 0.00027 0.00025 1.04845 D38 -3.13376 -0.00003 0.00037 -0.00001 0.00036 -3.13341 D39 -1.08847 -0.00003 0.00016 0.00006 0.00021 -1.08825 D40 0.95849 0.00002 0.00018 0.00061 0.00079 0.95928 D41 2.97378 0.00008 0.00033 0.00109 0.00142 2.97521 D42 -1.20861 0.00003 0.00041 0.00069 0.00109 -1.20751 D43 3.10252 -0.00001 0.00011 0.00052 0.00063 3.10314 D44 -1.16537 0.00004 0.00026 0.00099 0.00125 -1.16412 D45 0.93542 -0.00001 0.00034 0.00059 0.00093 0.93635 D46 -1.05859 -0.00003 0.00012 0.00046 0.00058 -1.05801 D47 0.95670 0.00003 0.00028 0.00093 0.00121 0.95791 D48 3.05750 -0.00002 0.00035 0.00053 0.00088 3.05838 D49 0.00127 0.00001 -0.00008 -0.00008 -0.00017 0.00110 D50 -3.12786 0.00000 -0.00015 -0.00024 -0.00039 -3.12825 D51 3.12903 0.00001 0.00014 0.00000 0.00014 3.12917 D52 -0.00009 0.00000 0.00007 -0.00015 -0.00009 -0.00018 D53 0.00408 0.00000 -0.00018 -0.00049 -0.00067 0.00341 D54 -2.07815 0.00001 -0.00040 -0.00031 -0.00071 -2.07886 D55 2.12956 0.00003 -0.00044 -0.00001 -0.00045 2.12911 D56 -2.12150 -0.00003 0.00002 -0.00081 -0.00079 -2.12229 D57 2.07945 -0.00001 -0.00019 -0.00064 -0.00083 2.07863 D58 0.00398 0.00000 -0.00024 -0.00033 -0.00057 0.00341 D59 2.08697 -0.00002 -0.00011 -0.00077 -0.00087 2.08610 D60 0.00475 -0.00001 -0.00032 -0.00059 -0.00092 0.00383 D61 -2.07073 0.00001 -0.00037 -0.00029 -0.00066 -2.07138 D62 2.06702 0.00004 0.00053 0.00031 0.00084 2.06786 D63 -0.00190 -0.00002 0.00034 -0.00019 0.00016 -0.00174 D64 -2.10710 0.00001 0.00065 0.00027 0.00092 -2.10618 D65 -1.05373 0.00004 -0.00085 0.00119 0.00034 -1.05339 D66 -3.12265 -0.00002 -0.00104 0.00070 -0.00034 -3.12299 D67 1.05533 0.00001 -0.00074 0.00116 0.00042 1.05575 D68 -0.00235 0.00004 -0.00019 0.00100 0.00081 -0.00155 D69 3.12018 0.00004 0.00108 0.00018 0.00126 3.12144 D70 0.00508 -0.00001 -0.00025 -0.00072 -0.00097 0.00411 D71 -2.08223 -0.00003 -0.00053 -0.00115 -0.00168 -2.08391 D72 2.14233 -0.00002 -0.00042 -0.00092 -0.00134 2.14099 D73 2.09225 0.00001 -0.00007 -0.00016 -0.00023 2.09201 D74 0.00493 0.00000 -0.00036 -0.00058 -0.00094 0.00399 D75 -2.05369 0.00000 -0.00024 -0.00036 -0.00060 -2.05429 D76 -2.13021 -0.00003 -0.00029 -0.00096 -0.00126 -2.13147 D77 2.06566 -0.00004 -0.00057 -0.00139 -0.00196 2.06370 D78 0.00704 -0.00004 -0.00046 -0.00116 -0.00162 0.00541 D79 -2.07633 -0.00003 0.00003 0.00095 0.00098 -2.07534 D80 1.04486 -0.00003 0.00040 0.00039 0.00079 1.04566 D81 -0.00651 0.00002 0.00026 0.00118 0.00145 -0.00506 D82 3.11468 0.00002 0.00063 0.00062 0.00125 3.11594 D83 2.09688 0.00002 0.00002 0.00122 0.00125 2.09812 D84 -1.06512 0.00001 0.00039 0.00066 0.00105 -1.06406 D85 0.00571 -0.00004 -0.00005 -0.00140 -0.00145 0.00426 D86 -3.11721 -0.00003 -0.00039 -0.00089 -0.00127 -3.11848 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.005839 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-1.119832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232707 -0.910618 0.355479 2 6 0 0.406625 1.537172 0.206812 3 6 0 1.910938 1.381312 0.320759 4 6 0 2.332090 0.133377 0.397327 5 1 0 1.608955 -1.921642 0.402354 6 1 0 0.093783 2.567713 0.129367 7 1 0 2.554312 2.237442 0.347276 8 1 0 3.360373 -0.151148 0.493667 9 6 0 0.266965 -0.620760 1.535721 10 1 0 -0.564953 -1.314258 1.515276 11 1 0 0.798490 -0.783970 2.463244 12 6 0 -0.228367 0.854499 1.447977 13 1 0 0.067777 1.403269 2.331494 14 1 0 -1.308811 0.901355 1.386958 15 6 0 -0.795898 -1.533985 -1.029805 16 6 0 0.465437 -0.694620 -0.977216 17 6 0 -0.027677 0.757030 -1.063549 18 6 0 -1.537139 0.646152 -1.153638 19 8 0 -1.889926 -0.691997 -1.131155 20 1 0 1.099749 -0.967589 -1.808679 21 1 0 0.336075 1.266619 -1.944684 22 8 0 -0.913237 -2.716374 -0.976674 23 8 0 -2.350665 1.511761 -1.213841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587700 0.000000 3 C 2.390428 1.516653 0.000000 4 C 1.516680 2.390471 1.319307 0.000000 5 H 1.079782 3.667046 3.317733 2.178544 0.000000 6 H 3.667023 1.079760 2.178585 3.317802 4.746006 7 H 3.414233 2.263331 1.071257 2.116359 4.265525 8 H 2.263372 3.414285 2.116410 1.071262 2.492078 9 C 1.552304 2.538144 2.861306 2.475763 2.185806 10 H 2.177071 3.284310 3.850066 3.426123 2.516622 11 H 2.155750 3.260788 3.242873 2.731569 2.489662 12 C 2.538489 1.552336 2.474829 2.860038 3.489417 13 H 3.258185 2.155695 2.727779 3.237397 4.141478 14 H 3.287326 2.177091 3.425481 3.850366 4.177573 15 C 2.534332 3.522399 4.201184 3.821141 2.825718 16 C 1.552879 2.527108 2.843186 2.461573 2.171735 17 C 2.526511 1.552758 2.462573 2.844574 3.464494 18 C 3.517529 2.534356 3.821458 4.199924 4.348860 19 O 3.465359 3.468933 4.566534 4.565404 4.013209 20 H 2.168986 3.288838 3.272593 2.756311 2.461336 21 H 3.291664 2.169588 2.761445 3.279226 4.158583 22 O 3.104909 4.608181 5.142988 4.532230 2.982410 23 O 4.601222 3.101862 4.531366 5.140428 5.484427 6 7 8 9 10 6 H 0.000000 7 H 2.492141 0.000000 8 H 4.265622 2.525178 0.000000 9 C 3.489152 3.848854 3.297815 0.000000 10 H 4.174251 4.869149 4.219561 1.083257 0.000000 11 H 4.144559 4.085237 3.292862 1.081413 1.743222 12 C 2.185776 3.296571 3.847218 1.558667 2.195751 13 H 2.491178 3.288742 4.078604 2.183947 2.907148 14 H 2.515065 4.217794 4.868984 2.195913 2.340669 15 C 4.354209 5.229142 4.637651 2.923283 2.564967 16 C 3.464890 3.835969 3.292342 2.521844 2.767341 17 C 2.171721 3.293738 3.837785 2.956574 3.351006 18 C 2.828145 4.639495 5.228281 3.477429 3.451298 19 O 4.018672 5.524366 5.522518 3.430668 3.024295 20 H 4.155279 4.127483 3.328332 3.463933 3.733643 21 H 2.460333 3.334089 4.135456 3.959822 4.409546 22 O 5.491720 6.190075 5.196733 3.478017 2.880460 23 O 2.982376 5.198317 6.188442 4.354277 4.315464 11 12 13 14 15 11 H 0.000000 12 C 2.183982 0.000000 13 H 2.309829 1.081411 0.000000 14 H 2.905069 1.083180 1.743289 0.000000 15 C 3.912287 3.488030 4.546617 3.469108 0.000000 16 C 3.457697 2.960185 3.937871 3.359228 1.516004 17 C 3.936433 2.521417 3.457319 2.768957 2.416621 18 C 4.536766 2.919709 3.910898 2.563571 2.306029 19 O 4.489514 3.435746 4.495851 3.036011 1.384237 20 H 4.286467 3.961023 4.881287 4.416583 2.126247 21 H 4.883499 3.463898 4.286764 3.733484 3.156224 22 O 4.300841 4.370253 5.373809 4.339493 1.189384 23 O 5.358032 3.467192 4.293021 2.867440 3.424579 16 17 18 19 20 16 C 0.000000 17 C 1.535546 0.000000 18 C 2.416423 1.516207 0.000000 19 O 2.360389 2.360555 1.384055 0.000000 20 H 1.080830 2.191031 3.160129 3.077847 0.000000 21 H 2.190704 1.080922 2.125949 3.074587 2.365032 22 O 2.447086 3.585568 3.424493 2.252973 2.793312 23 O 3.585323 2.447137 1.189424 2.252925 4.290264 21 22 23 21 H 0.000000 22 O 4.285096 0.000000 23 O 2.795138 4.472089 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094395 1.296572 -0.032960 2 6 0 -1.104044 -1.291076 -0.046016 3 6 0 -2.337844 -0.649203 -0.650971 4 6 0 -2.333303 0.670077 -0.643640 5 1 0 -1.111850 2.375945 -0.057023 6 1 0 -1.129305 -2.369967 -0.081205 7 1 0 -3.139566 -1.247219 -1.034649 8 1 0 -3.130764 1.277905 -1.020739 9 6 0 -0.975450 0.774091 1.423924 10 1 0 -0.073253 1.157659 1.884750 11 1 0 -1.813019 1.151696 1.994316 12 6 0 -0.984246 -0.784533 1.416451 13 1 0 -1.828238 -1.158039 1.980030 14 1 0 -0.088204 -1.182947 1.876509 15 6 0 1.430650 1.150439 -0.193056 16 6 0 0.117665 0.770335 -0.848692 17 6 0 0.113660 -0.765199 -0.853300 18 6 0 1.422321 -1.155575 -0.194592 19 8 0 2.112019 -0.005380 0.147429 20 1 0 0.092627 1.188400 -1.845080 21 1 0 0.091855 -1.176621 -1.852625 22 8 0 1.865329 2.231693 0.044804 23 8 0 1.847606 -2.240360 0.044371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784194 0.9302709 0.6866571 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4548670779 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000301 0.000074 -0.000320 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718734791 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143523 0.000104136 -0.000058195 2 6 0.000115976 -0.000019416 0.000017985 3 6 -0.000160568 0.000151559 -0.000018307 4 6 -0.000058608 -0.000228450 0.000013039 5 1 -0.000010594 -0.000008445 -0.000007337 6 1 -0.000007183 0.000002270 -0.000003360 7 1 0.000007975 0.000005838 0.000001161 8 1 0.000003706 0.000004566 0.000005647 9 6 -0.000012152 0.000023391 0.000019391 10 1 -0.000007304 -0.000009139 0.000006982 11 1 -0.000005436 0.000014500 0.000002873 12 6 0.000017739 -0.000019243 0.000011632 13 1 0.000002753 -0.000007310 0.000002243 14 1 -0.000022241 0.000003922 0.000008635 15 6 -0.000036637 0.000006429 -0.000070115 16 6 -0.000020111 0.000129902 0.000062798 17 6 0.000004969 -0.000149476 -0.000022448 18 6 0.000000980 0.000048255 0.000003260 19 8 -0.000015890 -0.000042881 0.000032549 20 1 -0.000012320 -0.000034927 -0.000030558 21 1 0.000034250 0.000039240 0.000014067 22 8 0.000008626 0.000018400 0.000026043 23 8 0.000028547 -0.000033121 -0.000017986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228450 RMS 0.000056688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137571 RMS 0.000021481 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -1.37D-06 DEPred=-1.12D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-03 DXNew= 4.5437D+00 2.3309D-02 Trust test= 1.23D+00 RLast= 7.77D-03 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 Eigenvalues --- 0.00518 0.00648 0.01034 0.02065 0.02075 Eigenvalues --- 0.02178 0.02248 0.03023 0.03162 0.03497 Eigenvalues --- 0.04126 0.04254 0.04539 0.04928 0.05130 Eigenvalues --- 0.05249 0.05397 0.05564 0.06178 0.06318 Eigenvalues --- 0.06548 0.07784 0.07994 0.08038 0.08375 Eigenvalues --- 0.09292 0.10146 0.10255 0.11169 0.11452 Eigenvalues --- 0.13522 0.15995 0.16053 0.16629 0.19148 Eigenvalues --- 0.19500 0.22660 0.24890 0.25910 0.27843 Eigenvalues --- 0.28281 0.29562 0.30752 0.31536 0.33248 Eigenvalues --- 0.35112 0.35324 0.35350 0.35420 0.36680 Eigenvalues --- 0.36742 0.36880 0.36950 0.37603 0.38120 Eigenvalues --- 0.39056 0.44735 0.46538 0.51434 0.52254 Eigenvalues --- 0.70379 1.09460 1.12150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.41599199D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31686 -0.37204 0.03665 0.00243 0.01610 Iteration 1 RMS(Cart)= 0.00056397 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86611 -0.00014 -0.00027 -0.00018 -0.00045 2.86566 R2 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R3 2.93343 0.00004 0.00009 0.00007 0.00016 2.93358 R4 2.93452 0.00000 -0.00023 0.00016 -0.00007 2.93444 R5 2.86606 -0.00012 -0.00024 -0.00018 -0.00042 2.86564 R6 2.04045 0.00000 0.00001 0.00000 0.00001 2.04046 R7 2.93349 0.00001 0.00006 0.00001 0.00007 2.93356 R8 2.93429 0.00002 -0.00017 0.00021 0.00004 2.93432 R9 2.49313 0.00012 0.00002 0.00015 0.00017 2.49330 R10 2.02438 0.00001 -0.00001 0.00002 0.00001 2.02439 R11 2.02439 0.00000 0.00000 0.00000 0.00000 2.02439 R12 2.04706 0.00001 -0.00004 0.00000 -0.00004 2.04702 R13 2.04357 0.00000 -0.00001 0.00000 0.00000 2.04357 R14 2.94545 -0.00003 0.00000 -0.00002 -0.00002 2.94543 R15 2.04357 0.00000 0.00000 0.00001 0.00001 2.04358 R16 2.04691 0.00002 -0.00002 0.00002 0.00000 2.04691 R17 2.86483 0.00002 0.00004 0.00005 0.00008 2.86492 R18 2.61583 -0.00003 0.00000 -0.00006 -0.00005 2.61577 R19 2.24761 -0.00002 0.00001 -0.00002 0.00000 2.24761 R20 2.90176 -0.00008 -0.00034 -0.00024 -0.00057 2.90119 R21 2.04247 0.00003 0.00001 0.00005 0.00006 2.04254 R22 2.86522 0.00000 -0.00003 -0.00004 -0.00007 2.86515 R23 2.04265 0.00002 0.00000 0.00002 0.00001 2.04266 R24 2.61548 0.00002 0.00011 0.00003 0.00014 2.61563 R25 2.24769 -0.00004 -0.00001 -0.00003 -0.00004 2.24765 A1 1.97223 0.00000 -0.00006 0.00022 0.00016 1.97239 A2 1.87701 0.00000 0.00004 -0.00006 -0.00002 1.87699 A3 1.86093 0.00001 0.00003 0.00004 0.00007 1.86101 A4 1.93758 0.00000 -0.00012 0.00003 -0.00010 1.93748 A5 1.91735 0.00000 0.00021 -0.00026 -0.00005 1.91730 A6 1.89562 0.00000 -0.00011 0.00004 -0.00007 1.89555 A7 1.97235 -0.00001 -0.00003 0.00012 0.00009 1.97244 A8 1.87597 0.00001 0.00008 0.00007 0.00015 1.87612 A9 1.86216 0.00000 -0.00006 -0.00013 -0.00019 1.86196 A10 1.93752 0.00000 -0.00011 0.00005 -0.00006 1.93745 A11 1.91750 0.00000 0.00018 -0.00025 -0.00007 1.91744 A12 1.89523 0.00000 -0.00006 0.00015 0.00009 1.89532 A13 2.00225 -0.00001 0.00001 -0.00007 -0.00005 2.00219 A14 2.11230 0.00001 0.00002 0.00009 0.00011 2.11241 A15 2.16856 0.00000 -0.00003 -0.00002 -0.00006 2.16850 A16 2.00216 -0.00001 0.00001 0.00002 0.00003 2.00219 A17 2.11232 0.00001 0.00004 0.00006 0.00010 2.11241 A18 2.16864 0.00000 -0.00005 -0.00008 -0.00013 2.16851 A19 1.92186 0.00000 0.00005 0.00004 0.00009 1.92195 A20 1.89458 0.00001 -0.00001 -0.00002 -0.00002 1.89455 A21 1.90884 0.00000 -0.00006 -0.00003 -0.00008 1.90876 A22 1.87238 0.00000 0.00002 0.00002 0.00004 1.87243 A23 1.93994 -0.00001 -0.00005 0.00010 0.00005 1.93999 A24 1.92552 0.00000 0.00005 -0.00013 -0.00008 1.92543 A25 1.90843 -0.00001 -0.00001 -0.00002 -0.00003 1.90840 A26 1.89447 0.00000 0.00002 -0.00007 -0.00005 1.89442 A27 1.92192 0.00001 0.00004 0.00009 0.00013 1.92205 A28 1.92547 0.00000 0.00003 -0.00008 -0.00005 1.92542 A29 1.94025 0.00000 -0.00003 0.00008 0.00005 1.94029 A30 1.87259 0.00000 -0.00005 0.00000 -0.00005 1.87254 A31 1.90005 0.00002 -0.00005 0.00012 0.00006 1.90011 A32 2.25357 -0.00002 -0.00003 -0.00002 -0.00005 2.25352 A33 2.12939 0.00000 0.00008 -0.00010 -0.00001 2.12937 A34 1.94320 0.00000 0.00010 -0.00005 0.00005 1.94324 A35 1.91603 0.00000 0.00009 0.00002 0.00011 1.91614 A36 1.91251 0.00000 0.00008 -0.00004 0.00003 1.91255 A37 1.82790 0.00000 0.00006 -0.00004 0.00002 1.82792 A38 1.89839 -0.00001 -0.00026 0.00000 -0.00026 1.89813 A39 1.96489 0.00001 -0.00006 0.00011 0.00005 1.96494 A40 1.91681 0.00001 0.00003 -0.00002 0.00001 1.91683 A41 1.94315 -0.00001 0.00007 -0.00005 0.00002 1.94317 A42 1.91339 -0.00002 -0.00006 -0.00018 -0.00024 1.91315 A43 1.82752 0.00000 0.00009 0.00002 0.00011 1.82763 A44 1.96432 0.00001 0.00000 0.00013 0.00013 1.96445 A45 1.89765 0.00001 -0.00011 0.00011 -0.00001 1.89764 A46 1.90022 0.00002 -0.00007 0.00009 0.00002 1.90024 A47 2.25327 0.00000 0.00005 0.00003 0.00008 2.25335 A48 2.12952 -0.00001 0.00002 -0.00012 -0.00010 2.12941 A49 1.96907 -0.00004 -0.00002 -0.00019 -0.00021 1.96887 D1 3.12383 0.00000 0.00016 -0.00012 0.00004 3.12387 D2 -0.02957 0.00000 0.00012 -0.00010 0.00002 -0.02955 D3 -1.01480 -0.00001 0.00000 0.00001 0.00001 -1.01479 D4 2.11498 0.00000 -0.00005 0.00003 -0.00001 2.11497 D5 1.01573 -0.00001 -0.00009 0.00005 -0.00005 1.01568 D6 -2.13767 0.00000 -0.00014 0.00007 -0.00007 -2.13774 D7 3.09154 0.00001 0.00001 0.00039 0.00039 3.09194 D8 -1.14671 0.00001 0.00006 0.00043 0.00049 -1.14622 D9 0.95500 0.00001 0.00008 0.00025 0.00032 0.95532 D10 -1.02591 0.00000 -0.00011 0.00063 0.00052 -1.02539 D11 1.01902 0.00001 -0.00006 0.00067 0.00061 1.01964 D12 3.12073 0.00001 -0.00004 0.00049 0.00045 3.12118 D13 1.08392 0.00000 0.00000 0.00035 0.00035 1.08428 D14 3.12886 0.00000 0.00006 0.00039 0.00045 3.12930 D15 -1.05263 0.00000 0.00007 0.00021 0.00028 -1.05234 D16 -2.98122 0.00000 0.00002 0.00042 0.00044 -2.98078 D17 -0.96527 0.00000 0.00020 0.00035 0.00055 -0.96472 D18 1.20111 0.00001 0.00024 0.00048 0.00071 1.20183 D19 1.15909 -0.00001 -0.00006 0.00028 0.00023 1.15932 D20 -3.10814 0.00000 0.00012 0.00022 0.00034 -3.10780 D21 -0.94176 0.00001 0.00016 0.00034 0.00050 -0.94125 D22 -0.96316 0.00000 0.00003 0.00039 0.00042 -0.96274 D23 1.05279 0.00000 0.00021 0.00032 0.00053 1.05332 D24 -3.06401 0.00001 0.00025 0.00044 0.00070 -3.06332 D25 -3.12482 0.00001 -0.00012 0.00028 0.00016 -3.12466 D26 0.02982 0.00000 -0.00007 0.00005 -0.00002 0.02980 D27 1.01455 0.00001 -0.00002 0.00009 0.00008 1.01462 D28 -2.11400 0.00001 0.00003 -0.00013 -0.00010 -2.11411 D29 -1.01563 0.00001 0.00005 -0.00005 0.00000 -1.01563 D30 2.13900 0.00000 0.00010 -0.00027 -0.00018 2.13882 D31 -0.95987 -0.00001 0.00014 0.00017 0.00030 -0.95956 D32 1.14146 -0.00001 0.00018 0.00001 0.00019 1.14166 D33 -3.09657 -0.00001 0.00015 0.00003 0.00018 -3.09639 D34 -3.12501 -0.00001 0.00019 -0.00006 0.00013 -3.12488 D35 -1.02368 0.00000 0.00023 -0.00021 0.00002 -1.02366 D36 1.02147 0.00000 0.00021 -0.00020 0.00001 1.02148 D37 1.04845 -0.00001 0.00007 0.00013 0.00020 1.04865 D38 -3.13341 -0.00001 0.00011 -0.00003 0.00009 -3.13332 D39 -1.08825 -0.00001 0.00009 -0.00001 0.00008 -1.08818 D40 0.95928 0.00001 0.00013 0.00047 0.00059 0.95987 D41 2.97521 0.00001 0.00030 0.00045 0.00074 2.97595 D42 -1.20751 0.00001 0.00016 0.00043 0.00059 -1.20693 D43 3.10314 0.00000 0.00016 0.00038 0.00054 3.10369 D44 -1.16412 0.00001 0.00033 0.00036 0.00069 -1.16342 D45 0.93635 0.00000 0.00019 0.00035 0.00054 0.93689 D46 -1.05801 0.00000 0.00010 0.00038 0.00048 -1.05754 D47 0.95791 0.00001 0.00027 0.00036 0.00063 0.95854 D48 3.05838 0.00000 0.00013 0.00034 0.00047 3.05885 D49 0.00110 0.00000 -0.00003 -0.00013 -0.00016 0.00094 D50 -3.12825 0.00000 0.00002 -0.00016 -0.00014 -3.12839 D51 3.12917 0.00001 -0.00008 0.00010 0.00003 3.12920 D52 -0.00018 0.00000 -0.00003 0.00008 0.00005 -0.00013 D53 0.00341 0.00000 -0.00014 -0.00033 -0.00046 0.00294 D54 -2.07886 0.00000 -0.00017 -0.00018 -0.00035 -2.07922 D55 2.12911 0.00000 -0.00011 -0.00018 -0.00029 2.12882 D56 -2.12229 0.00000 -0.00012 -0.00043 -0.00056 -2.12285 D57 2.07863 0.00000 -0.00016 -0.00029 -0.00045 2.07818 D58 0.00341 0.00000 -0.00010 -0.00029 -0.00039 0.00303 D59 2.08610 0.00000 -0.00015 -0.00044 -0.00059 2.08551 D60 0.00383 0.00000 -0.00019 -0.00030 -0.00048 0.00335 D61 -2.07138 0.00001 -0.00012 -0.00030 -0.00042 -2.07180 D62 2.06786 0.00000 0.00014 0.00038 0.00053 2.06838 D63 -0.00174 -0.00001 -0.00005 0.00041 0.00036 -0.00138 D64 -2.10618 -0.00001 0.00012 0.00030 0.00043 -2.10575 D65 -1.05339 0.00002 0.00018 0.00049 0.00068 -1.05272 D66 -3.12299 0.00001 -0.00001 0.00052 0.00051 -3.12248 D67 1.05575 0.00001 0.00016 0.00041 0.00057 1.05633 D68 -0.00155 0.00001 0.00030 -0.00009 0.00022 -0.00133 D69 3.12144 -0.00001 0.00027 -0.00018 0.00008 3.12152 D70 0.00411 -0.00001 -0.00023 -0.00054 -0.00077 0.00334 D71 -2.08391 -0.00001 -0.00038 -0.00048 -0.00086 -2.08477 D72 2.14099 -0.00002 -0.00030 -0.00069 -0.00099 2.14001 D73 2.09201 0.00000 -0.00004 -0.00062 -0.00065 2.09136 D74 0.00399 0.00000 -0.00019 -0.00056 -0.00074 0.00325 D75 -2.05429 -0.00001 -0.00010 -0.00076 -0.00087 -2.05516 D76 -2.13147 -0.00001 -0.00035 -0.00058 -0.00093 -2.13240 D77 2.06370 -0.00001 -0.00050 -0.00052 -0.00102 2.06268 D78 0.00541 -0.00002 -0.00042 -0.00073 -0.00114 0.00427 D79 -2.07534 0.00000 0.00025 0.00057 0.00081 -2.07453 D80 1.04566 0.00000 0.00028 0.00069 0.00097 1.04663 D81 -0.00506 0.00001 0.00037 0.00053 0.00090 -0.00416 D82 3.11594 0.00001 0.00040 0.00065 0.00106 3.11699 D83 2.09812 0.00002 0.00036 0.00075 0.00111 2.09923 D84 -1.06406 0.00002 0.00039 0.00087 0.00126 -1.06280 D85 0.00426 -0.00001 -0.00043 -0.00029 -0.00072 0.00354 D86 -3.11848 -0.00001 -0.00046 -0.00040 -0.00087 -3.11935 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003874 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-2.230548D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232928 -0.910558 0.355317 2 6 0 0.406494 1.536992 0.207036 3 6 0 1.910625 1.381417 0.320854 4 6 0 2.331980 0.133437 0.397121 5 1 0 1.609180 -1.921589 0.401970 6 1 0 0.093367 2.567457 0.129677 7 1 0 2.553948 2.237591 0.347375 8 1 0 3.360354 -0.150841 0.493221 9 6 0 0.267338 -0.621014 1.535870 10 1 0 -0.564299 -1.314826 1.515802 11 1 0 0.799244 -0.783822 2.463242 12 6 0 -0.228522 0.854054 1.448091 13 1 0 0.067369 1.402882 2.331660 14 1 0 -1.308978 0.900568 1.387037 15 6 0 -0.796295 -1.533631 -1.029276 16 6 0 0.465264 -0.694496 -0.977095 17 6 0 -0.027442 0.756965 -1.063545 18 6 0 -1.536855 0.646539 -1.154383 19 8 0 -1.890167 -0.691534 -1.131003 20 1 0 1.099139 -0.967890 -1.808795 21 1 0 0.336869 1.266707 -1.944368 22 8 0 -0.913843 -2.715966 -0.975448 23 8 0 -2.350096 1.512295 -1.215891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587563 0.000000 3 C 2.390316 1.516433 0.000000 4 C 1.516440 2.390313 1.319398 0.000000 5 H 1.079780 3.666911 3.317725 2.178439 0.000000 6 H 3.666893 1.079765 2.178455 3.317735 4.745879 7 H 3.414088 2.263204 1.071262 2.116414 4.265483 8 H 2.263212 3.414084 2.116421 1.071262 2.492085 9 C 1.552386 2.538140 2.861186 2.475619 2.185809 10 H 2.177196 3.284536 3.850049 3.425981 2.516504 11 H 2.155805 3.260506 3.242415 2.731209 2.489850 12 C 2.538473 1.552375 2.474818 2.860069 3.489371 13 H 3.258291 2.155694 2.727892 3.237653 4.141617 14 H 3.287234 2.177219 3.425464 3.850325 4.177388 15 C 2.534376 3.521916 4.200925 3.820972 2.825825 16 C 1.552840 2.526887 2.843089 2.461417 2.171663 17 C 2.526328 1.552778 2.462235 2.844152 3.464234 18 C 3.517874 2.534359 3.821189 4.199800 4.349143 19 O 3.465666 3.468620 4.566293 4.565333 4.013536 20 H 2.169002 3.289037 3.273096 2.756607 2.461131 21 H 3.291194 2.169433 2.760633 3.278313 4.158042 22 O 3.104683 4.607517 5.142622 4.531932 2.982274 23 O 4.601844 3.102276 4.531275 5.140515 5.484970 6 7 8 9 10 6 H 0.000000 7 H 2.492120 0.000000 8 H 4.265502 2.525107 0.000000 9 C 3.489125 3.848730 3.297715 0.000000 10 H 4.174445 4.869123 4.219411 1.083235 0.000000 11 H 4.144257 4.084705 3.292557 1.081411 1.743232 12 C 2.185768 3.296648 3.847287 1.558656 2.195763 13 H 2.491112 3.288951 4.078929 2.183901 2.906986 14 H 2.515163 4.217905 4.868986 2.195936 2.340748 15 C 4.353573 5.228902 4.637654 2.923039 2.564979 16 C 3.464620 3.835877 3.292254 2.521818 2.767552 17 C 2.171694 3.293406 3.837289 2.956802 3.351651 18 C 2.827784 4.639116 5.228103 3.478399 3.452927 19 O 4.018052 5.524087 5.522537 3.431037 3.025227 20 H 4.155470 4.128032 3.328654 3.463957 3.733676 21 H 2.460265 3.333188 4.134337 3.959846 4.410124 22 O 5.490932 6.189762 5.196692 3.477172 2.879531 23 O 2.982353 5.198029 6.188402 4.355934 4.317851 11 12 13 14 15 11 H 0.000000 12 C 2.183912 0.000000 13 H 2.309682 1.081414 0.000000 14 H 2.905166 1.083179 1.743262 0.000000 15 C 3.912242 3.487227 4.545868 3.467959 0.000000 16 C 3.457664 2.959877 3.937661 3.358763 1.516048 17 C 3.936453 2.521542 3.457400 2.769171 2.416432 18 C 4.537676 2.920218 3.911276 2.564230 2.305910 19 O 4.489994 3.435351 4.495393 3.035308 1.384208 20 H 4.286505 3.960994 4.881442 4.416278 2.126119 21 H 4.883184 3.463918 4.286675 3.733782 3.156477 22 O 4.300283 4.369010 5.372583 4.337832 1.189382 23 O 5.359713 3.468597 4.294325 2.869385 3.424440 16 17 18 19 20 16 C 0.000000 17 C 1.535243 0.000000 18 C 2.416254 1.516171 0.000000 19 O 2.360456 2.360603 1.384129 0.000000 20 H 1.080864 2.190823 3.159604 3.077617 0.000000 21 H 2.190530 1.080929 2.125918 3.075055 2.364923 22 O 2.447096 3.585348 3.424412 2.252938 2.793265 23 O 3.585136 2.447132 1.189403 2.252910 4.289531 21 22 23 21 H 0.000000 22 O 4.285414 0.000000 23 O 2.794776 4.472005 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095268 1.296041 -0.034265 2 6 0 -1.103255 -1.291489 -0.044807 3 6 0 -2.337248 -0.651125 -0.650418 4 6 0 -2.333471 0.668254 -0.644451 5 1 0 -1.113235 2.375380 -0.059352 6 1 0 -1.127678 -2.370437 -0.078951 7 1 0 -3.138567 -1.249955 -1.033682 8 1 0 -3.131281 1.275116 -1.022365 9 6 0 -0.976329 0.775106 1.423262 10 1 0 -0.074710 1.159957 1.884100 11 1 0 -1.814524 1.152403 1.992933 12 6 0 -0.983720 -0.783520 1.417228 13 1 0 -1.827383 -1.157213 1.981180 14 1 0 -0.087356 -1.180748 1.877682 15 6 0 1.429948 1.150799 -0.193168 16 6 0 0.117328 0.769704 -0.849061 17 6 0 0.113990 -0.765532 -0.852769 18 6 0 1.423007 -1.155100 -0.194375 19 8 0 2.111977 -0.004440 0.147847 20 1 0 0.092739 1.187237 -1.845720 21 1 0 0.091852 -1.177678 -1.851796 22 8 0 1.863795 2.232405 0.044602 23 8 0 1.849258 -2.239576 0.044166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784589 0.9302811 0.6866861 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4680715012 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000267 0.000027 -0.000270 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718735088 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033157 0.000003437 -0.000016548 2 6 -0.000000676 0.000009385 0.000017722 3 6 -0.000023706 0.000041716 0.000007459 4 6 0.000011685 -0.000051006 0.000017105 5 1 0.000001035 -0.000004472 -0.000004651 6 1 -0.000001916 0.000003315 -0.000005305 7 1 0.000002856 0.000003218 0.000003977 8 1 0.000003482 -0.000001807 0.000006580 9 6 0.000012569 0.000039726 0.000009765 10 1 -0.000009606 -0.000018739 -0.000002595 11 1 -0.000003151 0.000004452 0.000001188 12 6 0.000040224 -0.000016621 0.000009013 13 1 0.000000556 -0.000004264 0.000000427 14 1 -0.000025663 0.000000761 -0.000009686 15 6 -0.000038960 -0.000018048 -0.000017391 16 6 -0.000004440 -0.000018238 0.000007309 17 6 -0.000043647 -0.000007327 -0.000049136 18 6 -0.000043812 0.000014394 -0.000009520 19 8 0.000038885 0.000006143 0.000019679 20 1 -0.000006267 -0.000018081 -0.000012823 21 1 0.000022270 0.000029608 0.000013733 22 8 0.000016265 0.000000701 0.000016681 23 8 0.000018859 0.000001746 -0.000002982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051006 RMS 0.000019596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050060 RMS 0.000009508 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 DE= -2.97D-07 DEPred=-2.23D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.23D-03 DXMaxT set to 2.70D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 Eigenvalues --- 0.00429 0.00635 0.00835 0.02008 0.02071 Eigenvalues --- 0.02193 0.02237 0.03024 0.03157 0.03470 Eigenvalues --- 0.04145 0.04230 0.04464 0.04900 0.05115 Eigenvalues --- 0.05250 0.05353 0.05613 0.06178 0.06287 Eigenvalues --- 0.06583 0.07783 0.07995 0.08058 0.08365 Eigenvalues --- 0.09210 0.10070 0.10200 0.11126 0.11655 Eigenvalues --- 0.13538 0.15997 0.16126 0.16612 0.19175 Eigenvalues --- 0.19486 0.22695 0.24961 0.25864 0.27981 Eigenvalues --- 0.28222 0.29074 0.30959 0.32795 0.34567 Eigenvalues --- 0.35324 0.35334 0.35398 0.36677 0.36723 Eigenvalues --- 0.36871 0.36911 0.37577 0.38034 0.38374 Eigenvalues --- 0.38782 0.45550 0.48994 0.51424 0.54797 Eigenvalues --- 0.67307 1.09144 1.12147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.28158661D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36121 -0.32098 -0.10403 0.05055 0.01326 Iteration 1 RMS(Cart)= 0.00050884 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86566 -0.00001 -0.00019 -0.00001 -0.00020 2.86546 R2 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R3 2.93358 0.00001 0.00007 0.00000 0.00007 2.93366 R4 2.93444 0.00002 0.00001 -0.00001 0.00000 2.93444 R5 2.86564 0.00000 -0.00017 0.00001 -0.00017 2.86548 R6 2.04046 0.00000 0.00000 0.00001 0.00001 2.04047 R7 2.93356 0.00000 0.00005 -0.00002 0.00003 2.93359 R8 2.93432 0.00003 0.00003 0.00004 0.00008 2.93440 R9 2.49330 0.00005 0.00011 -0.00002 0.00009 2.49339 R10 2.02439 0.00000 0.00001 0.00000 0.00001 2.02440 R11 2.02439 0.00000 0.00000 0.00001 0.00001 2.02440 R12 2.04702 0.00002 0.00000 0.00002 0.00002 2.04703 R13 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R14 2.94543 -0.00002 -0.00006 0.00002 -0.00004 2.94539 R15 2.04358 0.00000 0.00000 0.00000 0.00000 2.04357 R16 2.04691 0.00003 0.00001 0.00004 0.00005 2.04697 R17 2.86492 0.00000 0.00004 -0.00001 0.00004 2.86495 R18 2.61577 0.00000 -0.00002 -0.00001 -0.00003 2.61575 R19 2.24761 0.00000 0.00000 0.00001 0.00001 2.24761 R20 2.90119 0.00004 -0.00022 0.00005 -0.00017 2.90102 R21 2.04254 0.00001 0.00003 0.00002 0.00004 2.04258 R22 2.86515 0.00000 -0.00001 -0.00003 -0.00004 2.86511 R23 2.04266 0.00001 0.00001 0.00001 0.00002 2.04268 R24 2.61563 0.00001 0.00006 0.00002 0.00007 2.61570 R25 2.24765 -0.00001 -0.00002 0.00001 -0.00002 2.24763 A1 1.97239 0.00000 0.00006 -0.00003 0.00003 1.97242 A2 1.87699 -0.00001 -0.00001 -0.00012 -0.00013 1.87686 A3 1.86101 0.00002 0.00007 0.00008 0.00015 1.86115 A4 1.93748 0.00001 -0.00004 0.00002 -0.00002 1.93746 A5 1.91730 0.00000 -0.00001 0.00000 -0.00001 1.91730 A6 1.89555 -0.00001 -0.00007 0.00005 -0.00002 1.89554 A7 1.97244 0.00000 0.00004 -0.00001 0.00003 1.97247 A8 1.87612 -0.00001 0.00004 -0.00003 0.00001 1.87614 A9 1.86196 0.00001 -0.00002 -0.00005 -0.00007 1.86189 A10 1.93745 0.00001 -0.00002 -0.00001 -0.00002 1.93743 A11 1.91744 0.00000 -0.00003 0.00000 -0.00003 1.91741 A12 1.89532 0.00000 -0.00001 0.00009 0.00009 1.89540 A13 2.00219 0.00000 -0.00002 0.00002 0.00000 2.00219 A14 2.11241 0.00000 0.00004 0.00001 0.00005 2.11246 A15 2.16850 0.00000 -0.00002 -0.00002 -0.00005 2.16846 A16 2.00219 -0.00001 0.00000 -0.00001 0.00000 2.00219 A17 2.11241 0.00000 0.00004 0.00001 0.00005 2.11246 A18 2.16851 0.00000 -0.00005 0.00000 -0.00004 2.16847 A19 1.92195 -0.00001 0.00004 -0.00003 0.00001 1.92196 A20 1.89455 0.00000 0.00001 -0.00001 0.00000 1.89455 A21 1.90876 0.00001 -0.00003 -0.00002 -0.00005 1.90871 A22 1.87243 0.00000 0.00002 -0.00003 -0.00001 1.87242 A23 1.93999 0.00000 0.00002 0.00005 0.00007 1.94006 A24 1.92543 0.00000 -0.00006 0.00003 -0.00002 1.92541 A25 1.90840 0.00001 0.00000 0.00001 0.00002 1.90841 A26 1.89442 0.00000 -0.00001 -0.00002 -0.00003 1.89438 A27 1.92205 -0.00001 0.00006 -0.00003 0.00003 1.92209 A28 1.92542 -0.00001 -0.00005 0.00002 -0.00003 1.92538 A29 1.94029 0.00000 0.00001 0.00004 0.00004 1.94034 A30 1.87254 0.00000 0.00000 -0.00002 -0.00003 1.87251 A31 1.90011 -0.00001 0.00001 -0.00005 -0.00004 1.90008 A32 2.25352 -0.00001 -0.00004 -0.00003 -0.00007 2.25345 A33 2.12937 0.00003 0.00002 0.00008 0.00010 2.12947 A34 1.94324 0.00000 0.00001 -0.00004 -0.00003 1.94321 A35 1.91614 0.00000 0.00004 0.00004 0.00008 1.91622 A36 1.91255 0.00000 -0.00001 -0.00002 -0.00003 1.91252 A37 1.82792 0.00000 0.00000 0.00001 0.00002 1.82794 A38 1.89813 0.00000 -0.00011 0.00001 -0.00010 1.89803 A39 1.96494 0.00000 0.00006 0.00000 0.00006 1.96500 A40 1.91683 -0.00001 0.00000 -0.00006 -0.00006 1.91677 A41 1.94317 0.00000 -0.00002 -0.00001 -0.00003 1.94313 A42 1.91315 -0.00001 -0.00010 -0.00010 -0.00020 1.91295 A43 1.82763 0.00000 0.00006 0.00001 0.00007 1.82769 A44 1.96445 0.00001 0.00008 0.00009 0.00017 1.96462 A45 1.89764 0.00001 -0.00002 0.00008 0.00006 1.89771 A46 1.90024 -0.00002 -0.00002 -0.00004 -0.00006 1.90018 A47 2.25335 -0.00001 0.00003 -0.00003 0.00000 2.25335 A48 2.12941 0.00002 -0.00001 0.00006 0.00006 2.12947 A49 1.96887 0.00003 -0.00005 0.00006 0.00002 1.96888 D1 3.12387 0.00000 0.00001 0.00007 0.00008 3.12395 D2 -0.02955 0.00000 -0.00004 -0.00001 -0.00005 -0.02960 D3 -1.01479 0.00000 -0.00001 -0.00001 -0.00002 -1.01481 D4 2.11497 0.00000 -0.00006 -0.00009 -0.00015 2.11482 D5 1.01568 -0.00001 -0.00005 0.00003 -0.00003 1.01566 D6 -2.13774 -0.00001 -0.00011 -0.00005 -0.00016 -2.13790 D7 3.09194 0.00001 0.00014 0.00035 0.00049 3.09243 D8 -1.14622 0.00001 0.00019 0.00030 0.00048 -1.14574 D9 0.95532 0.00001 0.00011 0.00032 0.00043 0.95575 D10 -1.02539 0.00000 0.00018 0.00024 0.00043 -1.02496 D11 1.01964 0.00000 0.00023 0.00019 0.00042 1.02006 D12 3.12118 0.00000 0.00015 0.00021 0.00036 3.12154 D13 1.08428 0.00000 0.00010 0.00030 0.00039 1.08467 D14 3.12930 0.00000 0.00015 0.00024 0.00039 3.12969 D15 -1.05234 0.00000 0.00007 0.00026 0.00033 -1.05201 D16 -2.98078 0.00001 0.00017 0.00030 0.00048 -2.98031 D17 -0.96472 0.00001 0.00021 0.00032 0.00053 -0.96419 D18 1.20183 0.00001 0.00031 0.00033 0.00064 1.20247 D19 1.15932 0.00000 0.00007 0.00029 0.00035 1.15968 D20 -3.10780 0.00000 0.00010 0.00030 0.00040 -3.10740 D21 -0.94125 0.00000 0.00020 0.00031 0.00051 -0.94074 D22 -0.96274 0.00000 0.00017 0.00023 0.00039 -0.96235 D23 1.05332 0.00000 0.00020 0.00024 0.00044 1.05377 D24 -3.06332 0.00000 0.00030 0.00025 0.00055 -3.06276 D25 -3.12466 0.00000 0.00005 0.00006 0.00011 -3.12454 D26 0.02980 0.00000 0.00006 -0.00003 0.00003 0.02983 D27 1.01462 0.00000 0.00001 0.00010 0.00011 1.01474 D28 -2.11411 0.00000 0.00003 0.00000 0.00003 -2.11408 D29 -1.01563 0.00001 0.00002 0.00003 0.00004 -1.01559 D30 2.13882 0.00001 0.00003 -0.00007 -0.00004 2.13879 D31 -0.95956 0.00000 0.00009 0.00023 0.00032 -0.95924 D32 1.14166 0.00000 0.00002 0.00025 0.00027 1.14193 D33 -3.09639 0.00000 0.00004 0.00020 0.00024 -3.09615 D34 -3.12488 0.00000 0.00002 0.00026 0.00029 -3.12459 D35 -1.02366 0.00000 -0.00005 0.00029 0.00024 -1.02342 D36 1.02148 0.00000 -0.00003 0.00023 0.00020 1.02169 D37 1.04865 0.00000 0.00008 0.00020 0.00029 1.04893 D38 -3.13332 0.00000 0.00001 0.00023 0.00024 -3.13308 D39 -1.08818 0.00000 0.00003 0.00017 0.00020 -1.08798 D40 0.95987 0.00000 0.00018 0.00030 0.00048 0.96035 D41 2.97595 -0.00001 0.00024 0.00027 0.00051 2.97646 D42 -1.20693 -0.00001 0.00014 0.00030 0.00044 -1.20649 D43 3.10369 0.00000 0.00020 0.00026 0.00046 3.10414 D44 -1.16342 0.00000 0.00026 0.00023 0.00049 -1.16294 D45 0.93689 0.00000 0.00016 0.00026 0.00041 0.93730 D46 -1.05754 0.00001 0.00015 0.00031 0.00046 -1.05708 D47 0.95854 0.00000 0.00021 0.00028 0.00049 0.95903 D48 3.05885 0.00000 0.00011 0.00031 0.00042 3.05927 D49 0.00094 0.00000 -0.00004 -0.00016 -0.00020 0.00074 D50 -3.12839 0.00000 0.00001 -0.00008 -0.00007 -3.12846 D51 3.12920 0.00000 -0.00006 -0.00006 -0.00012 3.12908 D52 -0.00013 0.00000 0.00000 0.00001 0.00002 -0.00011 D53 0.00294 0.00000 -0.00014 -0.00038 -0.00052 0.00242 D54 -2.07922 0.00000 -0.00009 -0.00038 -0.00047 -2.07969 D55 2.12882 -0.00001 -0.00006 -0.00039 -0.00044 2.12837 D56 -2.12285 0.00000 -0.00019 -0.00036 -0.00055 -2.12340 D57 2.07818 0.00000 -0.00014 -0.00037 -0.00050 2.07767 D58 0.00303 0.00000 -0.00010 -0.00037 -0.00048 0.00255 D59 2.08551 0.00000 -0.00018 -0.00039 -0.00057 2.08494 D60 0.00335 0.00000 -0.00013 -0.00039 -0.00052 0.00283 D61 -2.07180 0.00000 -0.00010 -0.00039 -0.00049 -2.07229 D62 2.06838 0.00000 0.00013 0.00029 0.00042 2.06881 D63 -0.00138 0.00000 0.00008 0.00026 0.00034 -0.00104 D64 -2.10575 0.00000 0.00006 0.00025 0.00030 -2.10545 D65 -1.05272 0.00001 0.00033 0.00031 0.00064 -1.05208 D66 -3.12248 0.00001 0.00027 0.00028 0.00055 -3.12193 D67 1.05633 0.00000 0.00025 0.00027 0.00052 1.05685 D68 -0.00133 0.00000 0.00014 0.00004 0.00018 -0.00115 D69 3.12152 -0.00001 -0.00004 0.00002 -0.00002 3.12150 D70 0.00334 -0.00001 -0.00026 -0.00045 -0.00071 0.00263 D71 -2.08477 0.00000 -0.00027 -0.00041 -0.00068 -2.08545 D72 2.14001 -0.00001 -0.00033 -0.00056 -0.00089 2.13912 D73 2.09136 -0.00001 -0.00023 -0.00047 -0.00069 2.09067 D74 0.00325 0.00000 -0.00024 -0.00043 -0.00066 0.00258 D75 -2.05516 -0.00002 -0.00030 -0.00058 -0.00087 -2.05603 D76 -2.13240 -0.00001 -0.00032 -0.00045 -0.00077 -2.13316 D77 2.06268 0.00000 -0.00033 -0.00041 -0.00074 2.06194 D78 0.00427 -0.00001 -0.00039 -0.00056 -0.00095 0.00332 D79 -2.07453 0.00001 0.00030 0.00054 0.00084 -2.07368 D80 1.04663 0.00000 0.00029 0.00049 0.00077 1.04740 D81 -0.00416 0.00000 0.00033 0.00047 0.00080 -0.00336 D82 3.11699 0.00000 0.00031 0.00042 0.00073 3.11772 D83 2.09923 0.00002 0.00045 0.00062 0.00107 2.10030 D84 -1.06280 0.00001 0.00043 0.00057 0.00100 -1.06180 D85 0.00354 0.00000 -0.00030 -0.00033 -0.00063 0.00291 D86 -3.11935 0.00000 -0.00029 -0.00028 -0.00057 -3.11992 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003036 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-8.083438D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233104 -0.910555 0.355118 2 6 0 0.406344 1.536855 0.207152 3 6 0 1.910404 1.381484 0.321017 4 6 0 2.331951 0.133503 0.396984 5 1 0 1.609458 -1.921560 0.401600 6 1 0 0.093040 2.567284 0.129931 7 1 0 2.553649 2.237717 0.347733 8 1 0 3.360383 -0.150608 0.493014 9 6 0 0.267734 -0.621222 1.535950 10 1 0 -0.563626 -1.315391 1.516266 11 1 0 0.799995 -0.783658 2.463181 12 6 0 -0.228665 0.853637 1.448078 13 1 0 0.066888 1.402555 2.331701 14 1 0 -1.309158 0.899789 1.386873 15 6 0 -0.796682 -1.533375 -1.028748 16 6 0 0.465079 -0.694475 -0.977084 17 6 0 -0.027306 0.756993 -1.063678 18 6 0 -1.536693 0.646946 -1.155049 19 8 0 -1.890341 -0.691061 -1.130773 20 1 0 1.098623 -0.968261 -1.808938 21 1 0 0.337485 1.266909 -1.944217 22 8 0 -0.914411 -2.715660 -0.974142 23 8 0 -2.349651 1.512891 -1.217498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587516 0.000000 3 C 2.390260 1.516345 0.000000 4 C 1.516335 2.390270 1.319443 0.000000 5 H 1.079784 3.666868 3.317704 2.178371 0.000000 6 H 3.666854 1.079772 2.178404 3.317729 4.745845 7 H 3.414017 2.263159 1.071267 2.116434 4.265441 8 H 2.263151 3.414029 2.116442 1.071268 2.492060 9 C 1.552424 2.538151 2.860989 2.475448 2.185830 10 H 2.177246 3.284802 3.850011 3.425851 2.516390 11 H 2.155833 3.260276 3.241869 2.730795 2.490014 12 C 2.538446 1.552391 2.474774 2.860095 3.489346 13 H 3.258439 2.155684 2.727975 3.237922 4.141806 14 H 3.287090 2.177278 3.425442 3.850291 4.177211 15 C 2.534367 3.521510 4.200783 3.820933 2.825967 16 C 1.552841 2.526796 2.843174 2.461467 2.171661 17 C 2.526327 1.552819 2.462130 2.844004 3.464200 18 C 3.518265 2.534348 3.821098 4.199861 4.349557 19 O 3.465828 3.468201 4.566049 4.565271 4.013838 20 H 2.168998 3.289297 3.273683 2.757005 2.460937 21 H 3.290960 2.169332 2.760160 3.277761 4.157776 22 O 3.104377 4.606922 5.142335 4.531731 2.982143 23 O 4.602428 3.102533 4.531265 5.140686 5.485569 6 7 8 9 10 6 H 0.000000 7 H 2.492117 0.000000 8 H 4.265477 2.525079 0.000000 9 C 3.489122 3.848480 3.297526 0.000000 10 H 4.174722 4.869030 4.219196 1.083244 0.000000 11 H 4.143990 4.084009 3.292096 1.081409 1.743230 12 C 2.185770 3.296621 3.847327 1.558635 2.195799 13 H 2.490998 3.289013 4.079240 2.183857 2.906839 14 H 2.515274 4.217954 4.868976 2.195970 2.340851 15 C 4.353108 5.228819 4.637779 2.922786 2.564942 16 C 3.464530 3.836016 3.292380 2.521835 2.767773 17 C 2.171713 3.293319 3.837116 2.957125 3.352391 18 C 2.827526 4.638944 5.228150 3.479322 3.454497 19 O 4.017461 5.523837 5.522579 3.431265 3.026017 20 H 4.155778 4.128757 3.329129 3.463970 3.733705 21 H 2.460247 3.332699 4.133685 3.959982 4.410806 22 O 5.490304 6.189567 5.196721 3.476306 2.878530 23 O 2.982289 5.197852 6.188503 4.357363 4.320014 11 12 13 14 15 11 H 0.000000 12 C 2.183875 0.000000 13 H 2.309602 1.081412 0.000000 14 H 2.905333 1.083208 1.743265 0.000000 15 C 3.912163 3.486422 4.545113 3.466719 0.000000 16 C 3.457680 2.959619 3.937532 3.358257 1.516068 17 C 3.936593 2.521667 3.457488 2.769248 2.416391 18 C 4.538538 2.920604 3.911501 2.564580 2.305942 19 O 4.490322 3.434783 4.494742 3.034324 1.384194 20 H 4.286520 3.960955 4.881613 4.415906 2.126083 21 H 4.883020 3.463955 4.286618 3.733948 3.156898 22 O 4.299653 4.367755 5.371335 4.336091 1.189386 23 O 5.361138 3.469653 4.295188 2.870760 3.424482 16 17 18 19 20 16 C 0.000000 17 C 1.535155 0.000000 18 C 2.416231 1.516149 0.000000 19 O 2.360431 2.360564 1.384168 0.000000 20 H 1.080887 2.190806 3.159328 3.077443 0.000000 21 H 2.190582 1.080942 2.125954 3.075475 2.365082 22 O 2.447078 3.585288 3.424483 2.252992 2.793312 23 O 3.585103 2.447106 1.189395 2.252973 4.289115 21 22 23 21 H 0.000000 22 O 4.285924 0.000000 23 O 2.794518 4.472111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096048 1.295557 -0.035440 2 6 0 -1.102424 -1.291938 -0.043749 3 6 0 -2.336787 -0.652901 -0.649787 4 6 0 -2.333761 0.666531 -0.645084 5 1 0 -1.114628 2.374867 -0.061473 6 1 0 -1.126152 -2.370939 -0.076940 7 1 0 -3.137807 -1.252517 -1.032462 8 1 0 -3.131965 1.272540 -1.023550 9 6 0 -0.977111 0.775981 1.422612 10 1 0 -0.076027 1.162105 1.883452 11 1 0 -1.815871 1.152955 1.991660 12 6 0 -0.983076 -0.782635 1.417855 13 1 0 -1.826325 -1.156604 1.982239 14 1 0 -0.086287 -1.178718 1.878537 15 6 0 1.429279 1.151245 -0.193292 16 6 0 0.117055 0.769218 -0.849482 17 6 0 0.114387 -0.765932 -0.852410 18 6 0 1.423727 -1.154690 -0.194227 19 8 0 2.111854 -0.003527 0.148155 20 1 0 0.092728 1.186304 -1.846359 21 1 0 0.091928 -1.178773 -1.851155 22 8 0 1.862262 2.233197 0.044502 23 8 0 1.850753 -2.238899 0.044101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784356 0.9303086 0.6866962 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4713475045 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000241 0.000014 -0.000262 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718735207 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009723 -0.000036685 0.000009333 2 6 -0.000041311 0.000015551 0.000021257 3 6 0.000043914 -0.000007280 0.000006066 4 6 0.000035733 0.000034681 0.000010116 5 1 -0.000001321 -0.000001144 -0.000004264 6 1 0.000000399 -0.000000184 -0.000007379 7 1 -0.000001693 0.000001870 0.000002862 8 1 -0.000001398 -0.000002297 0.000005929 9 6 0.000003964 0.000019445 -0.000000187 10 1 -0.000004494 -0.000009770 -0.000005996 11 1 0.000001259 0.000001902 0.000000131 12 6 0.000020564 -0.000009056 0.000002581 13 1 -0.000001420 -0.000000919 0.000001385 14 1 -0.000009334 -0.000006159 -0.000013362 15 6 -0.000018751 0.000000256 0.000025144 16 6 0.000020433 -0.000065912 -0.000018415 17 6 -0.000040674 0.000052963 -0.000048980 18 6 -0.000025397 -0.000009221 0.000004180 19 8 0.000018083 0.000011863 -0.000000972 20 1 -0.000009111 -0.000002666 -0.000005924 21 1 0.000013418 0.000009331 0.000015850 22 8 0.000000232 0.000009280 0.000002262 23 8 0.000006625 -0.000005850 -0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065912 RMS 0.000019037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051227 RMS 0.000009204 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 DE= -1.19D-07 DEPred=-8.08D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 4.61D-03 DXMaxT set to 2.70D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 Eigenvalues --- 0.00253 0.00641 0.00763 0.01989 0.02071 Eigenvalues --- 0.02161 0.02240 0.03022 0.03129 0.03459 Eigenvalues --- 0.04174 0.04185 0.04404 0.04887 0.05106 Eigenvalues --- 0.05275 0.05366 0.05686 0.06169 0.06191 Eigenvalues --- 0.06640 0.07786 0.07995 0.08079 0.08375 Eigenvalues --- 0.09264 0.09964 0.10455 0.11096 0.11548 Eigenvalues --- 0.13550 0.15998 0.16246 0.16650 0.19212 Eigenvalues --- 0.19529 0.23002 0.24997 0.26242 0.27981 Eigenvalues --- 0.28434 0.28867 0.30939 0.33023 0.34582 Eigenvalues --- 0.35320 0.35326 0.35391 0.36635 0.36683 Eigenvalues --- 0.36885 0.36906 0.37507 0.37626 0.38274 Eigenvalues --- 0.40470 0.45830 0.48757 0.51472 0.54899 Eigenvalues --- 0.74290 1.09190 1.12217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.60365633D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.91699 -0.89938 -0.12455 0.13076 -0.02382 Iteration 1 RMS(Cart)= 0.00071957 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86546 0.00005 -0.00012 0.00004 -0.00008 2.86538 R2 2.04050 0.00000 0.00001 0.00000 0.00000 2.04050 R3 2.93366 -0.00001 0.00005 -0.00002 0.00003 2.93369 R4 2.93444 0.00002 0.00007 -0.00002 0.00004 2.93449 R5 2.86548 0.00005 -0.00010 0.00004 -0.00006 2.86541 R6 2.04047 0.00000 0.00001 0.00000 0.00001 2.04048 R7 2.93359 -0.00001 0.00002 0.00001 0.00003 2.93363 R8 2.93440 0.00002 0.00012 -0.00004 0.00008 2.93449 R9 2.49339 0.00001 0.00007 0.00003 0.00009 2.49348 R10 2.02440 0.00000 0.00001 0.00000 0.00001 2.02441 R11 2.02440 0.00000 0.00001 0.00000 0.00000 2.02441 R12 2.04703 0.00001 0.00002 0.00000 0.00002 2.04705 R13 2.04357 0.00000 0.00000 0.00000 0.00000 2.04356 R14 2.94539 -0.00001 -0.00003 -0.00003 -0.00006 2.94533 R15 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R16 2.04697 0.00001 0.00006 -0.00001 0.00005 2.04702 R17 2.86495 0.00000 0.00003 0.00000 0.00004 2.86499 R18 2.61575 0.00000 -0.00003 -0.00002 -0.00005 2.61569 R19 2.24761 -0.00001 0.00000 0.00000 0.00000 2.24761 R20 2.90102 0.00005 -0.00007 0.00006 -0.00001 2.90101 R21 2.04258 0.00000 0.00004 -0.00001 0.00003 2.04261 R22 2.86511 0.00001 -0.00002 -0.00001 -0.00003 2.86507 R23 2.04268 0.00000 0.00003 -0.00003 0.00000 2.04268 R24 2.61570 -0.00001 0.00003 -0.00003 0.00001 2.61570 R25 2.24763 -0.00001 -0.00001 0.00000 -0.00002 2.24761 A1 1.97242 0.00000 0.00005 -0.00001 0.00004 1.97246 A2 1.87686 -0.00001 -0.00014 -0.00003 -0.00018 1.87668 A3 1.86115 0.00002 0.00015 0.00005 0.00020 1.86135 A4 1.93746 0.00000 0.00002 -0.00003 -0.00001 1.93745 A5 1.91730 0.00000 -0.00008 0.00005 -0.00003 1.91727 A6 1.89554 -0.00001 0.00001 -0.00003 -0.00002 1.89552 A7 1.97247 0.00000 0.00004 -0.00002 0.00002 1.97249 A8 1.87614 -0.00001 -0.00003 0.00007 0.00005 1.87618 A9 1.86189 0.00001 -0.00002 -0.00006 -0.00009 1.86180 A10 1.93743 0.00001 0.00001 0.00001 0.00002 1.93745 A11 1.91741 -0.00001 -0.00009 0.00000 -0.00009 1.91732 A12 1.89540 -0.00001 0.00009 0.00000 0.00009 1.89549 A13 2.00219 0.00000 -0.00001 -0.00001 -0.00002 2.00217 A14 2.11246 0.00000 0.00004 -0.00002 0.00002 2.11249 A15 2.16846 0.00000 -0.00004 0.00003 -0.00001 2.16845 A16 2.00219 0.00000 0.00000 0.00000 -0.00001 2.00218 A17 2.11246 0.00000 0.00003 -0.00002 0.00002 2.11248 A18 2.16847 0.00000 -0.00003 0.00002 -0.00002 2.16845 A19 1.92196 -0.00001 -0.00002 0.00003 0.00002 1.92198 A20 1.89455 0.00000 0.00000 -0.00002 -0.00001 1.89454 A21 1.90871 0.00001 -0.00003 -0.00002 -0.00005 1.90866 A22 1.87242 0.00000 -0.00001 0.00001 0.00000 1.87242 A23 1.94006 0.00000 0.00008 0.00000 0.00008 1.94014 A24 1.92541 0.00000 -0.00003 0.00000 -0.00003 1.92539 A25 1.90841 0.00001 0.00001 0.00005 0.00006 1.90847 A26 1.89438 0.00000 -0.00003 0.00004 0.00001 1.89439 A27 1.92209 -0.00001 0.00000 0.00000 0.00000 1.92209 A28 1.92538 -0.00001 -0.00003 0.00000 -0.00003 1.92535 A29 1.94034 0.00000 0.00005 -0.00007 -0.00002 1.94032 A30 1.87251 0.00001 -0.00001 -0.00002 -0.00002 1.87249 A31 1.90008 0.00000 -0.00001 0.00004 0.00003 1.90011 A32 2.25345 0.00000 -0.00006 0.00000 -0.00006 2.25339 A33 2.12947 0.00000 0.00007 -0.00004 0.00003 2.12950 A34 1.94321 0.00000 -0.00007 -0.00002 -0.00009 1.94313 A35 1.91622 0.00000 0.00005 0.00004 0.00009 1.91631 A36 1.91252 0.00000 -0.00003 0.00004 0.00001 1.91253 A37 1.82794 -0.00001 0.00000 -0.00006 -0.00006 1.82788 A38 1.89803 0.00001 -0.00002 0.00002 0.00000 1.89803 A39 1.96500 0.00000 0.00008 -0.00004 0.00004 1.96504 A40 1.91677 -0.00001 -0.00006 -0.00005 -0.00011 1.91666 A41 1.94313 0.00000 -0.00006 0.00000 -0.00007 1.94307 A42 1.91295 0.00000 -0.00015 -0.00003 -0.00018 1.91277 A43 1.82769 0.00000 0.00003 0.00002 0.00005 1.82775 A44 1.96462 0.00000 0.00016 0.00001 0.00018 1.96480 A45 1.89771 0.00001 0.00009 0.00006 0.00014 1.89785 A46 1.90018 -0.00001 -0.00003 0.00000 -0.00002 1.90016 A47 2.25335 0.00000 -0.00001 0.00003 0.00001 2.25336 A48 2.12947 0.00000 0.00004 -0.00003 0.00001 2.12948 A49 1.96888 0.00002 0.00001 -0.00001 0.00000 1.96889 D1 3.12395 0.00000 0.00002 0.00006 0.00008 3.12403 D2 -0.02960 0.00000 -0.00011 -0.00002 -0.00013 -0.02973 D3 -1.01481 0.00000 -0.00003 -0.00001 -0.00003 -1.01485 D4 2.11482 0.00000 -0.00016 -0.00009 -0.00025 2.11457 D5 1.01566 -0.00001 -0.00001 -0.00003 -0.00004 1.01561 D6 -2.13790 -0.00001 -0.00015 -0.00011 -0.00026 -2.13816 D7 3.09243 0.00000 0.00044 0.00025 0.00069 3.09312 D8 -1.14574 0.00000 0.00042 0.00027 0.00069 -1.14505 D9 0.95575 0.00000 0.00037 0.00025 0.00062 0.95637 D10 -1.02496 0.00000 0.00042 0.00019 0.00061 -1.02435 D11 1.02006 0.00000 0.00040 0.00021 0.00061 1.02067 D12 3.12154 0.00000 0.00035 0.00019 0.00054 3.12208 D13 1.08467 0.00000 0.00034 0.00022 0.00056 1.08523 D14 3.12969 -0.00001 0.00031 0.00024 0.00056 3.13025 D15 -1.05201 0.00000 0.00027 0.00022 0.00049 -1.05152 D16 -2.98031 0.00002 0.00045 0.00034 0.00079 -2.97952 D17 -0.96419 0.00001 0.00044 0.00028 0.00072 -0.96347 D18 1.20247 0.00001 0.00055 0.00029 0.00084 1.20330 D19 1.15968 0.00001 0.00034 0.00029 0.00063 1.16031 D20 -3.10740 0.00000 0.00033 0.00024 0.00057 -3.10683 D21 -0.94074 0.00000 0.00044 0.00024 0.00068 -0.94006 D22 -0.96235 0.00001 0.00036 0.00031 0.00067 -0.96167 D23 1.05377 0.00000 0.00035 0.00026 0.00061 1.05438 D24 -3.06276 0.00000 0.00046 0.00026 0.00072 -3.06204 D25 -3.12454 0.00000 0.00015 0.00000 0.00015 -3.12440 D26 0.02983 0.00000 0.00008 0.00003 0.00011 0.02993 D27 1.01474 -0.00001 0.00013 -0.00005 0.00008 1.01481 D28 -2.11408 0.00000 0.00006 -0.00003 0.00003 -2.11404 D29 -1.01559 0.00000 0.00005 -0.00005 0.00000 -1.01559 D30 2.13879 0.00001 -0.00002 -0.00003 -0.00005 2.13874 D31 -0.95924 0.00000 0.00024 0.00027 0.00050 -0.95874 D32 1.14193 0.00000 0.00019 0.00032 0.00051 1.14244 D33 -3.09615 0.00000 0.00016 0.00032 0.00048 -3.09567 D34 -3.12459 0.00000 0.00020 0.00024 0.00043 -3.12415 D35 -1.02342 0.00000 0.00015 0.00029 0.00044 -1.02298 D36 1.02169 0.00000 0.00012 0.00029 0.00041 1.02210 D37 1.04893 0.00001 0.00024 0.00023 0.00047 1.04940 D38 -3.13308 0.00001 0.00019 0.00028 0.00047 -3.13261 D39 -1.08798 0.00001 0.00017 0.00028 0.00045 -1.08753 D40 0.96035 0.00000 0.00038 0.00031 0.00069 0.96105 D41 2.97646 -0.00001 0.00035 0.00030 0.00065 2.97710 D42 -1.20649 0.00000 0.00032 0.00035 0.00067 -1.20582 D43 3.10414 0.00000 0.00037 0.00024 0.00061 3.10475 D44 -1.16294 -0.00001 0.00033 0.00023 0.00057 -1.16237 D45 0.93730 0.00000 0.00031 0.00028 0.00059 0.93788 D46 -1.05708 0.00000 0.00038 0.00026 0.00064 -1.05643 D47 0.95903 0.00000 0.00035 0.00025 0.00060 0.95962 D48 3.05927 0.00000 0.00032 0.00030 0.00061 3.05988 D49 0.00074 0.00000 -0.00018 -0.00007 -0.00025 0.00049 D50 -3.12846 0.00000 -0.00004 0.00002 -0.00003 -3.12849 D51 3.12908 0.00000 -0.00011 -0.00010 -0.00021 3.12888 D52 -0.00011 0.00000 0.00003 -0.00001 0.00002 -0.00010 D53 0.00242 0.00000 -0.00043 -0.00035 -0.00078 0.00164 D54 -2.07969 0.00000 -0.00038 -0.00042 -0.00080 -2.08049 D55 2.12837 -0.00001 -0.00039 -0.00036 -0.00075 2.12763 D56 -2.12340 0.00000 -0.00044 -0.00037 -0.00081 -2.12421 D57 2.07767 0.00000 -0.00039 -0.00045 -0.00084 2.07684 D58 0.00255 0.00000 -0.00040 -0.00038 -0.00078 0.00177 D59 2.08494 0.00000 -0.00046 -0.00039 -0.00084 2.08410 D60 0.00283 0.00000 -0.00041 -0.00046 -0.00087 0.00196 D61 -2.07229 0.00000 -0.00042 -0.00039 -0.00081 -2.07310 D62 2.06881 0.00000 0.00033 0.00033 0.00066 2.06947 D63 -0.00104 0.00000 0.00031 0.00032 0.00063 -0.00041 D64 -2.10545 0.00001 0.00023 0.00039 0.00062 -2.10483 D65 -1.05208 0.00000 0.00050 0.00022 0.00072 -1.05136 D66 -3.12193 0.00000 0.00048 0.00021 0.00069 -3.12124 D67 1.05685 0.00000 0.00041 0.00028 0.00068 1.05753 D68 -0.00115 0.00000 0.00009 -0.00010 -0.00001 -0.00116 D69 3.12150 0.00000 -0.00007 0.00001 -0.00007 3.12143 D70 0.00263 0.00000 -0.00058 -0.00040 -0.00097 0.00166 D71 -2.08545 0.00000 -0.00049 -0.00038 -0.00086 -2.08631 D72 2.13912 -0.00001 -0.00070 -0.00046 -0.00116 2.13796 D73 2.09067 -0.00001 -0.00063 -0.00043 -0.00106 2.08961 D74 0.00258 0.00000 -0.00055 -0.00040 -0.00095 0.00163 D75 -2.05603 -0.00001 -0.00076 -0.00049 -0.00125 -2.05728 D76 -2.13316 -0.00001 -0.00062 -0.00045 -0.00108 -2.13424 D77 2.06194 0.00000 -0.00054 -0.00043 -0.00097 2.06097 D78 0.00332 -0.00001 -0.00074 -0.00052 -0.00126 0.00206 D79 -2.07368 0.00001 0.00071 0.00042 0.00113 -2.07256 D80 1.04740 0.00001 0.00065 0.00044 0.00109 1.04849 D81 -0.00336 0.00000 0.00062 0.00037 0.00099 -0.00237 D82 3.11772 0.00000 0.00057 0.00039 0.00095 3.11868 D83 2.10030 0.00001 0.00087 0.00042 0.00130 2.10160 D84 -1.06180 0.00000 0.00082 0.00044 0.00126 -1.06054 D85 0.00291 0.00000 -0.00046 -0.00018 -0.00064 0.00227 D86 -3.11992 0.00001 -0.00041 -0.00020 -0.00061 -3.12052 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003929 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-6.542613D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233369 -0.910581 0.354861 2 6 0 0.406144 1.536681 0.207299 3 6 0 1.910195 1.381604 0.321231 4 6 0 2.332002 0.133636 0.396820 5 1 0 1.609869 -1.921544 0.401108 6 1 0 0.092611 2.567059 0.130246 7 1 0 2.553278 2.237955 0.348246 8 1 0 3.360493 -0.150286 0.492816 9 6 0 0.268303 -0.621530 1.536034 10 1 0 -0.562663 -1.316201 1.516880 11 1 0 0.801057 -0.783420 2.463076 12 6 0 -0.228881 0.853022 1.447994 13 1 0 0.066044 1.402070 2.331744 14 1 0 -1.309407 0.898553 1.386442 15 6 0 -0.797253 -1.532956 -1.027906 16 6 0 0.464856 -0.694495 -0.977086 17 6 0 -0.027116 0.757095 -1.063887 18 6 0 -1.536480 0.647514 -1.155905 19 8 0 -1.890600 -0.690351 -1.130492 20 1 0 1.097923 -0.968775 -1.809163 21 1 0 0.338325 1.267164 -1.944065 22 8 0 -0.915372 -2.715152 -0.972247 23 8 0 -2.349096 1.513678 -1.219577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587502 0.000000 3 C 2.390258 1.516311 0.000000 4 C 1.516293 2.390269 1.319492 0.000000 5 H 1.079786 3.666857 3.317735 2.178362 0.000000 6 H 3.666846 1.079777 2.178393 3.317753 4.745840 7 H 3.414012 2.263147 1.071271 2.116478 4.265471 8 H 2.263125 3.414023 2.116481 1.071270 2.492078 9 C 1.552441 2.538191 2.860787 2.475265 2.185839 10 H 2.177280 3.285198 3.850033 3.425733 2.516204 11 H 2.155837 3.259962 3.241144 2.730238 2.490224 12 C 2.538388 1.552408 2.474802 2.860176 3.489297 13 H 3.258691 2.155703 2.728274 3.238429 4.142121 14 H 3.286767 2.177315 3.425471 3.850236 4.176842 15 C 2.534328 3.520876 4.200607 3.820943 2.826184 16 C 1.552864 2.526730 2.843381 2.461637 2.171664 17 C 2.526422 1.552863 2.462060 2.843907 3.464251 18 C 3.518826 2.534311 3.821045 4.200021 4.350156 19 O 3.466116 3.467620 4.565801 4.565305 4.014339 20 H 2.169040 3.289679 3.274545 2.757649 2.460723 21 H 3.290704 2.169241 2.759608 3.277099 4.157465 22 O 3.103994 4.606064 5.142015 4.531597 2.982073 23 O 4.603253 3.102878 4.531346 5.141005 5.486417 6 7 8 9 10 6 H 0.000000 7 H 2.492132 0.000000 8 H 4.265498 2.525111 0.000000 9 C 3.489156 3.848195 3.297273 0.000000 10 H 4.175146 4.868965 4.218912 1.083255 0.000000 11 H 4.143634 4.083074 3.291428 1.081407 1.743237 12 C 2.185804 3.296650 3.847415 1.558604 2.195834 13 H 2.490884 3.289271 4.079811 2.183808 2.906591 14 H 2.515471 4.218079 4.868942 2.195951 2.340893 15 C 4.352389 5.228730 4.638019 2.922309 2.564751 16 C 3.464460 3.836310 3.292642 2.521850 2.768064 17 C 2.171695 3.293251 3.836999 2.957611 3.353464 18 C 2.827149 4.638760 5.228299 3.480553 3.456627 19 O 4.016628 5.523558 5.522751 3.431612 3.027157 20 H 4.156210 4.129841 3.329904 3.463985 3.733740 21 H 2.460258 3.332138 4.132923 3.960196 4.411767 22 O 5.489378 6.189386 5.196919 3.475027 2.877015 23 O 2.982208 5.197684 6.188737 4.359275 4.322933 11 12 13 14 15 11 H 0.000000 12 C 2.183829 0.000000 13 H 2.309515 1.081410 0.000000 14 H 2.905553 1.083235 1.743270 0.000000 15 C 3.911949 3.485113 4.543886 3.464623 0.000000 16 C 3.457695 2.959239 3.937384 3.357392 1.516086 17 C 3.936816 2.521796 3.457598 2.769186 2.416348 18 C 4.539677 2.921016 3.911666 2.564783 2.305925 19 O 4.490814 3.433933 4.493746 3.032714 1.384166 20 H 4.286550 3.960862 4.881884 4.415206 2.126112 21 H 4.882817 3.464001 4.286593 3.734056 3.157460 22 O 4.298739 4.365856 5.369455 4.333306 1.189385 23 O 5.363027 3.470981 4.296189 2.872397 3.424461 16 17 18 19 20 16 C 0.000000 17 C 1.535149 0.000000 18 C 2.416259 1.516131 0.000000 19 O 2.360450 2.360531 1.384171 0.000000 20 H 1.080905 2.190839 3.158989 3.077236 0.000000 21 H 2.190699 1.080940 2.126042 3.076015 2.365292 22 O 2.447061 3.585232 3.424475 2.252983 2.793496 23 O 3.585130 2.447089 1.189386 2.252975 4.288604 21 22 23 21 H 0.000000 22 O 4.286610 0.000000 23 O 2.794259 4.472107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097194 1.294887 -0.037036 2 6 0 -1.101222 -1.292606 -0.042241 3 6 0 -2.336229 -0.655446 -0.648857 4 6 0 -2.334317 0.664041 -0.645890 5 1 0 -1.116676 2.374151 -0.064397 6 1 0 -1.123943 -2.371674 -0.074122 7 1 0 -3.136812 -1.256237 -1.030616 8 1 0 -3.133111 1.268865 -1.025014 9 6 0 -0.978145 0.777210 1.421699 10 1 0 -0.077800 1.165151 1.882483 11 1 0 -1.817684 1.153681 1.989929 12 6 0 -0.982013 -0.781386 1.418722 13 1 0 -1.824540 -1.155816 1.983876 14 1 0 -0.084508 -1.175730 1.879564 15 6 0 1.428255 1.151866 -0.193467 16 6 0 0.116603 0.768605 -0.850124 17 6 0 0.114923 -0.766542 -0.851953 18 6 0 1.424743 -1.154056 -0.194033 19 8 0 2.111712 -0.002220 0.148423 20 1 0 0.092575 1.185003 -1.847315 21 1 0 0.092038 -1.180287 -1.850313 22 8 0 1.860127 2.234252 0.044364 23 8 0 1.852914 -2.237849 0.044089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784357 0.9303268 0.6867067 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4738398815 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000341 0.000001 -0.000379 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718735313 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033774 -0.000051049 0.000020013 2 6 -0.000052425 0.000015704 0.000016043 3 6 0.000080889 -0.000062579 0.000007402 4 6 0.000032213 0.000103718 -0.000001290 5 1 -0.000000491 0.000002771 -0.000002482 6 1 0.000002699 -0.000001383 -0.000002011 7 1 -0.000003633 -0.000001125 -0.000000015 8 1 -0.000003098 -0.000001334 0.000003323 9 6 -0.000003526 -0.000004073 -0.000006510 10 1 0.000002417 0.000001021 -0.000007435 11 1 0.000004527 -0.000001327 -0.000000943 12 6 -0.000004532 0.000002138 -0.000004833 13 1 -0.000002720 0.000003385 0.000000036 14 1 0.000003922 -0.000008008 -0.000013521 15 6 -0.000000469 -0.000003900 0.000031543 16 6 0.000027166 -0.000065222 -0.000016099 17 6 -0.000023406 0.000068515 -0.000025776 18 6 -0.000010940 -0.000012258 0.000001472 19 8 0.000007522 0.000012657 -0.000009698 20 1 -0.000015166 0.000006345 -0.000002245 21 1 0.000002040 -0.000006595 0.000012440 22 8 -0.000005585 0.000001321 -0.000001785 23 8 -0.000003630 0.000001280 0.000002371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103718 RMS 0.000025122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071934 RMS 0.000010589 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 DE= -1.06D-07 DEPred=-6.54D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.40D-03 DXMaxT set to 2.70D+00 ITU= 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00153 0.00654 0.00774 0.01989 0.02071 Eigenvalues --- 0.02154 0.02245 0.03023 0.03113 0.03453 Eigenvalues --- 0.04172 0.04176 0.04460 0.04886 0.05103 Eigenvalues --- 0.05283 0.05375 0.05622 0.06176 0.06253 Eigenvalues --- 0.06576 0.07785 0.07946 0.08008 0.08260 Eigenvalues --- 0.09291 0.09906 0.10565 0.11127 0.11376 Eigenvalues --- 0.13443 0.15998 0.16132 0.16657 0.19165 Eigenvalues --- 0.19552 0.22848 0.24967 0.25780 0.27998 Eigenvalues --- 0.28886 0.29319 0.30909 0.33186 0.33805 Eigenvalues --- 0.35289 0.35325 0.35371 0.35917 0.36684 Eigenvalues --- 0.36864 0.36889 0.36975 0.37618 0.38185 Eigenvalues --- 0.40527 0.45591 0.46755 0.51489 0.51656 Eigenvalues --- 0.84984 1.09570 1.12186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.65749064D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.46813 -1.96433 0.16408 0.41310 -0.08098 Iteration 1 RMS(Cart)= 0.00086529 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86538 0.00007 0.00007 0.00002 0.00009 2.86547 R2 2.04050 0.00000 0.00000 -0.00001 -0.00001 2.04049 R3 2.93369 -0.00001 -0.00003 0.00000 -0.00002 2.93367 R4 2.93449 0.00001 0.00002 0.00002 0.00004 2.93452 R5 2.86541 0.00007 0.00008 0.00001 0.00009 2.86550 R6 2.04048 0.00000 0.00001 0.00000 0.00000 2.04049 R7 2.93363 -0.00001 0.00001 -0.00001 0.00000 2.93362 R8 2.93449 0.00000 0.00002 0.00005 0.00007 2.93455 R9 2.49348 -0.00004 0.00003 -0.00006 -0.00003 2.49345 R10 2.02441 0.00000 0.00000 0.00000 0.00000 2.02441 R11 2.02441 0.00000 0.00000 0.00000 0.00000 2.02441 R12 2.04705 0.00000 0.00002 -0.00003 0.00000 2.04705 R13 2.04356 0.00000 0.00000 0.00001 0.00000 2.04357 R14 2.94533 0.00000 -0.00005 0.00005 0.00000 2.94533 R15 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R16 2.04702 0.00000 0.00004 -0.00001 0.00003 2.04704 R17 2.86499 0.00000 0.00001 0.00002 0.00003 2.86502 R18 2.61569 0.00001 -0.00004 0.00001 -0.00003 2.61567 R19 2.24761 0.00000 0.00000 0.00001 0.00001 2.24762 R20 2.90101 0.00004 0.00018 -0.00002 0.00016 2.90117 R21 2.04261 -0.00001 0.00001 0.00000 0.00000 2.04262 R22 2.86507 0.00001 -0.00002 -0.00001 -0.00003 2.86504 R23 2.04268 -0.00001 -0.00002 -0.00001 -0.00004 2.04264 R24 2.61570 0.00000 -0.00004 0.00002 -0.00002 2.61568 R25 2.24761 0.00000 0.00000 0.00000 0.00000 2.24762 A1 1.97246 0.00000 -0.00003 0.00004 0.00001 1.97247 A2 1.87668 0.00000 -0.00018 -0.00001 -0.00019 1.87650 A3 1.86135 0.00001 0.00019 0.00002 0.00020 1.86156 A4 1.93745 0.00000 -0.00001 0.00004 0.00004 1.93749 A5 1.91727 0.00000 0.00004 -0.00006 -0.00003 1.91724 A6 1.89552 -0.00001 -0.00001 -0.00003 -0.00004 1.89548 A7 1.97249 0.00000 -0.00003 0.00001 -0.00001 1.97247 A8 1.87618 0.00000 0.00004 0.00010 0.00014 1.87632 A9 1.86180 0.00001 -0.00007 -0.00005 -0.00012 1.86168 A10 1.93745 0.00001 0.00004 0.00000 0.00003 1.93748 A11 1.91732 0.00000 -0.00004 -0.00001 -0.00005 1.91727 A12 1.89549 -0.00001 0.00006 -0.00005 0.00001 1.89550 A13 2.00217 0.00000 0.00000 0.00000 0.00000 2.00217 A14 2.11249 0.00000 -0.00002 0.00000 -0.00002 2.11247 A15 2.16845 0.00000 0.00002 0.00000 0.00002 2.16847 A16 2.00218 0.00000 -0.00001 0.00002 0.00001 2.00219 A17 2.11248 0.00000 -0.00002 0.00000 -0.00002 2.11246 A18 2.16845 0.00000 0.00003 -0.00002 0.00001 2.16847 A19 1.92198 -0.00001 0.00001 -0.00001 0.00000 1.92198 A20 1.89454 0.00000 -0.00002 -0.00001 -0.00003 1.89451 A21 1.90866 0.00001 -0.00004 0.00000 -0.00004 1.90862 A22 1.87242 0.00000 -0.00001 0.00003 0.00002 1.87244 A23 1.94014 0.00000 0.00005 0.00000 0.00005 1.94019 A24 1.92539 0.00000 0.00001 -0.00001 0.00000 1.92539 A25 1.90847 0.00001 0.00008 -0.00001 0.00007 1.90854 A26 1.89439 0.00000 0.00004 -0.00001 0.00003 1.89442 A27 1.92209 -0.00001 -0.00003 -0.00002 -0.00005 1.92204 A28 1.92535 0.00000 0.00000 0.00002 0.00002 1.92537 A29 1.94032 0.00000 -0.00007 0.00001 -0.00006 1.94026 A30 1.87249 0.00000 -0.00003 0.00001 -0.00001 1.87248 A31 1.90011 -0.00001 0.00003 -0.00003 0.00000 1.90011 A32 2.25339 0.00001 -0.00004 0.00002 -0.00002 2.25337 A33 2.12950 0.00000 0.00001 0.00001 0.00001 2.12952 A34 1.94313 0.00000 -0.00009 0.00000 -0.00009 1.94304 A35 1.91631 0.00000 0.00008 0.00000 0.00009 1.91640 A36 1.91253 0.00001 0.00004 0.00006 0.00010 1.91262 A37 1.82788 0.00000 -0.00008 0.00003 -0.00006 1.82782 A38 1.89803 0.00001 0.00007 -0.00006 0.00002 1.89805 A39 1.96504 0.00000 -0.00003 -0.00003 -0.00006 1.96497 A40 1.91666 0.00000 -0.00013 0.00000 -0.00013 1.91652 A41 1.94307 0.00000 -0.00006 0.00001 -0.00005 1.94302 A42 1.91277 0.00000 -0.00010 0.00001 -0.00009 1.91268 A43 1.82775 0.00000 0.00003 -0.00001 0.00002 1.82776 A44 1.96480 0.00000 0.00012 -0.00001 0.00011 1.96490 A45 1.89785 0.00000 0.00015 0.00000 0.00016 1.89800 A46 1.90016 0.00000 -0.00003 0.00001 -0.00002 1.90013 A47 2.25336 0.00000 0.00001 -0.00001 0.00000 2.25336 A48 2.12948 0.00000 0.00002 0.00000 0.00002 2.12950 A49 1.96889 0.00002 0.00006 0.00000 0.00006 1.96895 D1 3.12403 0.00000 0.00011 0.00000 0.00011 3.12415 D2 -0.02973 0.00000 -0.00012 -0.00007 -0.00019 -0.02992 D3 -1.01485 0.00001 -0.00004 0.00008 0.00004 -1.01481 D4 2.11457 0.00000 -0.00027 0.00000 -0.00027 2.11431 D5 1.01561 0.00000 -0.00004 0.00005 0.00000 1.01561 D6 -2.13816 -0.00001 -0.00027 -0.00003 -0.00030 -2.13845 D7 3.09312 0.00000 0.00066 0.00015 0.00081 3.09392 D8 -1.14505 0.00000 0.00064 0.00017 0.00082 -1.14423 D9 0.95637 -0.00001 0.00062 0.00016 0.00077 0.95714 D10 -1.02435 0.00000 0.00050 0.00023 0.00072 -1.02363 D11 1.02067 0.00000 0.00048 0.00025 0.00073 1.02140 D12 3.12208 0.00000 0.00046 0.00023 0.00069 3.12277 D13 1.08523 0.00000 0.00053 0.00015 0.00069 1.08591 D14 3.13025 -0.00001 0.00052 0.00018 0.00070 3.13094 D15 -1.05152 -0.00001 0.00050 0.00016 0.00065 -1.05087 D16 -2.97952 0.00001 0.00077 0.00015 0.00092 -2.97859 D17 -0.96347 0.00001 0.00067 0.00018 0.00085 -0.96262 D18 1.20330 0.00001 0.00072 0.00018 0.00090 1.20420 D19 1.16031 0.00001 0.00067 0.00013 0.00080 1.16111 D20 -3.10683 0.00000 0.00057 0.00016 0.00073 -3.10610 D21 -0.94006 0.00000 0.00061 0.00016 0.00077 -0.93929 D22 -0.96167 0.00001 0.00066 0.00013 0.00079 -0.96088 D23 1.05438 0.00000 0.00055 0.00017 0.00072 1.05510 D24 -3.06204 0.00000 0.00060 0.00017 0.00077 -3.06127 D25 -3.12440 0.00000 0.00008 0.00008 0.00016 -3.12423 D26 0.02993 0.00000 0.00009 -0.00003 0.00007 0.03000 D27 1.01481 -0.00001 0.00002 0.00001 0.00003 1.01484 D28 -2.11404 -0.00001 0.00004 -0.00010 -0.00006 -2.11411 D29 -1.01559 0.00000 -0.00003 0.00004 0.00001 -1.01558 D30 2.13874 0.00000 -0.00002 -0.00006 -0.00008 2.13866 D31 -0.95874 0.00001 0.00053 0.00024 0.00077 -0.95797 D32 1.14244 0.00001 0.00061 0.00025 0.00086 1.14329 D33 -3.09567 0.00001 0.00058 0.00025 0.00083 -3.09483 D34 -3.12415 0.00000 0.00051 0.00016 0.00067 -3.12348 D35 -1.02298 0.00000 0.00059 0.00017 0.00076 -1.02222 D36 1.02210 0.00000 0.00056 0.00017 0.00073 1.02284 D37 1.04940 0.00001 0.00050 0.00021 0.00071 1.05011 D38 -3.13261 0.00001 0.00058 0.00022 0.00080 -3.13181 D39 -1.08753 0.00001 0.00055 0.00022 0.00077 -1.08676 D40 0.96105 0.00000 0.00065 0.00017 0.00082 0.96186 D41 2.97710 -0.00001 0.00056 0.00017 0.00073 2.97784 D42 -1.20582 0.00000 0.00065 0.00018 0.00083 -1.20499 D43 3.10475 0.00000 0.00054 0.00015 0.00069 3.10545 D44 -1.16237 -0.00001 0.00046 0.00014 0.00061 -1.16176 D45 0.93788 0.00000 0.00055 0.00016 0.00071 0.93860 D46 -1.05643 0.00000 0.00060 0.00011 0.00071 -1.05573 D47 0.95962 -0.00001 0.00052 0.00010 0.00062 0.96025 D48 3.05988 0.00000 0.00061 0.00012 0.00073 3.06061 D49 0.00049 0.00000 -0.00023 -0.00012 -0.00034 0.00015 D50 -3.12849 0.00000 0.00001 -0.00004 -0.00003 -3.12851 D51 3.12888 0.00000 -0.00024 0.00000 -0.00025 3.12863 D52 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D53 0.00164 0.00000 -0.00078 -0.00029 -0.00108 0.00057 D54 -2.08049 0.00000 -0.00089 -0.00028 -0.00117 -2.08166 D55 2.12763 0.00000 -0.00081 -0.00032 -0.00113 2.12650 D56 -2.12421 0.00000 -0.00080 -0.00028 -0.00108 -2.12529 D57 2.07684 0.00000 -0.00090 -0.00027 -0.00117 2.07567 D58 0.00177 0.00000 -0.00083 -0.00031 -0.00113 0.00064 D59 2.08410 0.00000 -0.00083 -0.00031 -0.00114 2.08296 D60 0.00196 0.00000 -0.00093 -0.00030 -0.00123 0.00073 D61 -2.07310 0.00000 -0.00086 -0.00033 -0.00119 -2.07429 D62 2.06947 0.00000 0.00065 0.00030 0.00095 2.07042 D63 -0.00041 0.00001 0.00065 0.00028 0.00093 0.00052 D64 -2.10483 0.00001 0.00069 0.00033 0.00103 -2.10380 D65 -1.05136 -0.00001 0.00055 0.00036 0.00091 -1.05045 D66 -3.12124 0.00000 0.00055 0.00034 0.00089 -3.12035 D67 1.05753 0.00000 0.00059 0.00039 0.00099 1.05852 D68 -0.00116 -0.00001 -0.00011 -0.00022 -0.00033 -0.00149 D69 3.12143 0.00000 -0.00002 -0.00027 -0.00029 3.12114 D70 0.00166 0.00000 -0.00090 -0.00025 -0.00115 0.00051 D71 -2.08631 0.00000 -0.00078 -0.00026 -0.00104 -2.08735 D72 2.13796 0.00000 -0.00104 -0.00025 -0.00129 2.13667 D73 2.08961 -0.00001 -0.00101 -0.00023 -0.00125 2.08836 D74 0.00163 0.00000 -0.00090 -0.00024 -0.00113 0.00050 D75 -2.05728 -0.00001 -0.00116 -0.00023 -0.00139 -2.05866 D76 -2.13424 -0.00001 -0.00099 -0.00030 -0.00129 -2.13553 D77 2.06097 0.00000 -0.00087 -0.00031 -0.00118 2.05979 D78 0.00206 0.00000 -0.00113 -0.00030 -0.00143 0.00063 D79 -2.07256 0.00001 0.00105 0.00013 0.00117 -2.07139 D80 1.04849 0.00000 0.00096 0.00013 0.00109 1.04958 D81 -0.00237 0.00000 0.00087 0.00012 0.00100 -0.00137 D82 3.11868 0.00000 0.00079 0.00013 0.00092 3.11959 D83 2.10160 0.00000 0.00110 0.00011 0.00121 2.10281 D84 -1.06054 0.00000 0.00102 0.00011 0.00113 -1.05941 D85 0.00227 0.00000 -0.00050 0.00005 -0.00044 0.00183 D86 -3.12052 0.00001 -0.00042 0.00005 -0.00037 -3.12089 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004426 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-3.682458D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233687 -0.910641 0.354591 2 6 0 0.405936 1.536509 0.207510 3 6 0 1.910059 1.381722 0.321486 4 6 0 2.332139 0.133834 0.396589 5 1 0 1.610396 -1.921536 0.400549 6 1 0 0.092199 2.566845 0.130699 7 1 0 2.552934 2.238218 0.348811 8 1 0 3.360686 -0.149906 0.492516 9 6 0 0.268997 -0.621901 1.536132 10 1 0 -0.561476 -1.317176 1.517608 11 1 0 0.802347 -0.783103 2.462953 12 6 0 -0.229219 0.852286 1.447825 13 1 0 0.064729 1.401539 2.331773 14 1 0 -1.309758 0.896962 1.385627 15 6 0 -0.797929 -1.532483 -1.026860 16 6 0 0.464593 -0.694558 -0.977043 17 6 0 -0.026894 0.757272 -1.064081 18 6 0 -1.536231 0.648208 -1.156864 19 8 0 -1.890871 -0.689486 -1.130340 20 1 0 1.097038 -0.969328 -1.809434 21 1 0 0.339297 1.267394 -1.943891 22 8 0 -0.916586 -2.714567 -0.969905 23 8 0 -2.348467 1.514637 -1.221781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587537 0.000000 3 C 2.390293 1.516356 0.000000 4 C 1.516341 2.390295 1.319476 0.000000 5 H 1.079783 3.666888 3.317764 2.178411 0.000000 6 H 3.666883 1.079779 2.178424 3.317767 4.745873 7 H 3.414053 2.263176 1.071271 2.116475 4.265514 8 H 2.263154 3.414055 2.116472 1.071269 2.492116 9 C 1.552430 2.538252 2.860586 2.475127 2.185853 10 H 2.177266 3.285690 3.850096 3.425656 2.515969 11 H 2.155809 3.259566 3.240274 2.729634 2.490479 12 C 2.538339 1.552406 2.474965 2.860389 3.489278 13 H 3.259123 2.155721 2.728899 3.239315 4.142649 14 H 3.286270 2.177288 3.425581 3.850192 4.176315 15 C 2.534277 3.520181 4.200455 3.821014 2.826462 16 C 1.552883 2.526710 2.843674 2.461875 2.171658 17 C 2.526584 1.552899 2.462015 2.843813 3.464372 18 C 3.519510 2.534286 3.821057 4.200249 4.350906 19 O 3.466524 3.467018 4.565607 4.565433 4.015026 20 H 2.169129 3.290122 3.275554 2.758437 2.460541 21 H 3.290409 2.169191 2.759039 3.276313 4.157086 22 O 3.103565 4.605108 5.141711 4.531546 2.982060 23 O 4.604210 3.103238 4.531488 5.141383 5.487426 6 7 8 9 10 6 H 0.000000 7 H 2.492145 0.000000 8 H 4.265519 2.525124 0.000000 9 C 3.489212 3.847906 3.297037 0.000000 10 H 4.175695 4.868928 4.218612 1.083252 0.000000 11 H 4.143172 4.081977 3.290693 1.081409 1.743251 12 C 2.185828 3.296819 3.847651 1.558603 2.195867 13 H 2.490667 3.289884 4.080831 2.183822 2.906271 14 H 2.515718 4.218334 4.868945 2.195919 2.340887 15 C 4.351639 5.228666 4.638329 2.921715 2.564485 16 C 3.464465 3.836695 3.292962 2.521822 2.768349 17 C 2.171690 3.293172 3.836882 2.958171 3.354732 18 C 2.826795 4.638584 5.228502 3.481990 3.459145 19 O 4.015779 5.523291 5.523011 3.432152 3.028681 20 H 4.156722 4.131102 3.330844 3.463982 3.733748 21 H 2.460397 3.331543 4.132022 3.960422 4.412864 22 O 5.488378 6.189238 5.197231 3.473483 2.875156 23 O 2.982146 5.197505 6.189018 4.361422 4.326287 11 12 13 14 15 11 H 0.000000 12 C 2.183830 0.000000 13 H 2.309535 1.081410 0.000000 14 H 2.905897 1.083249 1.743274 0.000000 15 C 3.911681 3.483479 4.542365 3.461829 0.000000 16 C 3.457672 2.958731 3.937229 3.356108 1.516102 17 C 3.937051 2.521832 3.457644 2.768812 2.416373 18 C 4.541000 2.921359 3.911671 2.564649 2.305950 19 O 4.491541 3.432941 4.492547 3.030610 1.384150 20 H 4.286586 3.960679 4.882240 4.414082 2.126139 21 H 4.882544 3.463996 4.286571 3.733938 3.158091 22 O 4.297650 4.363523 5.367158 4.329694 1.189389 23 O 5.365120 3.472279 4.296982 2.873850 3.424486 16 17 18 19 20 16 C 0.000000 17 C 1.535234 0.000000 18 C 2.416331 1.516114 0.000000 19 O 2.360452 2.360489 1.384160 0.000000 20 H 1.080907 2.190872 3.158541 3.076862 0.000000 21 H 2.190833 1.080919 2.126125 3.076507 2.365412 22 O 2.447069 3.585259 3.424496 2.252980 2.793806 23 O 3.585212 2.447074 1.189387 2.252980 4.287998 21 22 23 21 H 0.000000 22 O 4.287412 0.000000 23 O 2.794037 4.472124 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098533 1.294137 -0.038834 2 6 0 -1.099850 -1.293399 -0.040442 3 6 0 -2.335671 -0.658357 -0.647733 4 6 0 -2.335034 0.661119 -0.646816 5 1 0 -1.119103 2.373336 -0.067769 6 1 0 -1.121478 -2.372535 -0.070792 7 1 0 -3.135725 -1.260532 -1.028417 8 1 0 -3.134496 1.264591 -1.026683 9 6 0 -0.979299 0.778653 1.420651 10 1 0 -0.079829 1.168741 1.881324 11 1 0 -1.819758 1.154485 1.987948 12 6 0 -0.980589 -0.779950 1.419733 13 1 0 -1.822087 -1.155047 1.985975 14 1 0 -0.082090 -1.172144 1.880508 15 6 0 1.427046 1.152615 -0.193682 16 6 0 0.116045 0.767938 -0.850845 17 6 0 0.115485 -0.767296 -0.851411 18 6 0 1.425907 -1.153335 -0.193864 19 8 0 2.111616 -0.000719 0.148453 20 1 0 0.092372 1.183437 -1.848422 21 1 0 0.092134 -1.181976 -1.849350 22 8 0 1.857661 2.235477 0.044280 23 8 0 1.855351 -2.236646 0.044159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784246 0.9303437 0.6867097 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4731961989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000395 -0.000016 -0.000439 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718735407 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023531 -0.000026647 0.000009325 2 6 -0.000027610 0.000004002 -0.000001198 3 6 0.000047824 -0.000044216 0.000003684 4 6 0.000017729 0.000068045 0.000000652 5 1 0.000001045 0.000003146 0.000003614 6 1 0.000002344 -0.000000970 0.000001291 7 1 -0.000002949 -0.000001535 -0.000002399 8 1 -0.000001488 -0.000000896 -0.000001268 9 6 -0.000007258 -0.000012844 -0.000005209 10 1 0.000003365 0.000005620 -0.000004553 11 1 0.000003449 -0.000001216 -0.000001830 12 6 -0.000009726 0.000004778 -0.000005907 13 1 -0.000002963 0.000001167 0.000001328 14 1 0.000009241 -0.000006503 -0.000007245 15 6 0.000008078 0.000001711 0.000014162 16 6 0.000020992 -0.000021168 0.000002680 17 6 -0.000001117 0.000033220 0.000002429 18 6 0.000004317 -0.000002681 0.000001008 19 8 -0.000013049 0.000001464 -0.000010119 20 1 -0.000011195 0.000005623 -0.000003117 21 1 -0.000004357 -0.000010564 0.000002139 22 8 -0.000007371 0.000005030 -0.000001747 23 8 -0.000005771 -0.000004568 0.000002281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068045 RMS 0.000014781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041550 RMS 0.000006419 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 DE= -9.36D-08 DEPred=-3.68D-08 R= 2.54D+00 Trust test= 2.54D+00 RLast= 7.76D-03 DXMaxT set to 2.70D+00 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00119 0.00661 0.00789 0.02021 0.02073 Eigenvalues --- 0.02127 0.02240 0.03021 0.03114 0.03465 Eigenvalues --- 0.04175 0.04206 0.04470 0.04906 0.05110 Eigenvalues --- 0.05253 0.05368 0.05604 0.06183 0.06509 Eigenvalues --- 0.06539 0.07745 0.07802 0.08004 0.08283 Eigenvalues --- 0.09250 0.09851 0.10304 0.11194 0.11433 Eigenvalues --- 0.13482 0.15897 0.16003 0.16739 0.19111 Eigenvalues --- 0.19517 0.22605 0.24740 0.25817 0.27959 Eigenvalues --- 0.28878 0.29527 0.30390 0.31083 0.33777 Eigenvalues --- 0.35206 0.35325 0.35365 0.35510 0.36685 Eigenvalues --- 0.36828 0.36890 0.36943 0.37615 0.38174 Eigenvalues --- 0.39274 0.44311 0.46233 0.51507 0.51695 Eigenvalues --- 0.77399 1.09562 1.12211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.04677902D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74553 -0.99742 -0.12201 0.49608 -0.12218 Iteration 1 RMS(Cart)= 0.00040423 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86547 0.00004 0.00011 0.00001 0.00011 2.86558 R2 2.04049 0.00000 -0.00001 0.00000 -0.00001 2.04049 R3 2.93367 -0.00001 -0.00003 -0.00001 -0.00004 2.93362 R4 2.93452 0.00000 0.00001 -0.00002 -0.00002 2.93451 R5 2.86550 0.00004 0.00009 0.00001 0.00010 2.86560 R6 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R7 2.93362 -0.00001 -0.00001 0.00001 -0.00001 2.93362 R8 2.93455 -0.00001 0.00000 -0.00004 -0.00004 2.93452 R9 2.49345 -0.00003 -0.00006 0.00000 -0.00005 2.49339 R10 2.02441 0.00000 0.00000 0.00000 -0.00001 2.02440 R11 2.02441 0.00000 -0.00001 0.00001 0.00000 2.02440 R12 2.04705 -0.00001 -0.00002 0.00000 -0.00002 2.04703 R13 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R14 2.94533 0.00000 0.00003 -0.00001 0.00001 2.94535 R15 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R16 2.04704 -0.00001 -0.00001 0.00000 -0.00001 2.04703 R17 2.86502 0.00000 0.00001 0.00001 0.00002 2.86504 R18 2.61567 0.00001 -0.00001 0.00001 0.00000 2.61567 R19 2.24762 0.00000 0.00000 0.00000 0.00000 2.24762 R20 2.90117 0.00001 0.00012 -0.00001 0.00011 2.90128 R21 2.04262 -0.00001 -0.00001 0.00001 0.00000 2.04262 R22 2.86504 0.00001 -0.00001 0.00001 0.00000 2.86504 R23 2.04264 -0.00001 -0.00004 0.00001 -0.00002 2.04262 R24 2.61568 0.00000 -0.00003 0.00001 -0.00002 2.61566 R25 2.24762 0.00000 0.00001 0.00000 0.00000 2.24762 A1 1.97247 0.00000 0.00001 -0.00005 -0.00004 1.97243 A2 1.87650 0.00001 -0.00005 -0.00001 -0.00006 1.87644 A3 1.86156 0.00000 0.00005 0.00002 0.00008 1.86163 A4 1.93749 0.00000 0.00003 -0.00002 0.00001 1.93749 A5 1.91724 0.00000 -0.00002 0.00007 0.00006 1.91730 A6 1.89548 -0.00001 -0.00003 -0.00002 -0.00005 1.89544 A7 1.97247 0.00000 -0.00002 -0.00002 -0.00003 1.97244 A8 1.87632 0.00000 0.00011 -0.00001 0.00010 1.87642 A9 1.86168 0.00000 -0.00006 0.00001 -0.00005 1.86163 A10 1.93748 0.00000 0.00002 -0.00001 0.00002 1.93750 A11 1.91727 0.00000 -0.00001 0.00003 0.00002 1.91729 A12 1.89550 -0.00001 -0.00004 -0.00001 -0.00005 1.89545 A13 2.00217 0.00000 0.00000 0.00001 0.00001 2.00219 A14 2.11247 0.00000 -0.00003 -0.00001 -0.00004 2.11243 A15 2.16847 0.00000 0.00003 0.00000 0.00003 2.16849 A16 2.00219 0.00000 0.00001 -0.00002 0.00000 2.00218 A17 2.11246 0.00000 -0.00003 0.00000 -0.00003 2.11243 A18 2.16847 0.00000 0.00001 0.00002 0.00003 2.16850 A19 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A20 1.89451 0.00000 -0.00002 0.00000 -0.00002 1.89449 A21 1.90862 0.00000 -0.00001 -0.00002 -0.00003 1.90859 A22 1.87244 0.00000 0.00003 0.00000 0.00003 1.87247 A23 1.94019 0.00000 0.00000 0.00000 0.00000 1.94018 A24 1.92539 0.00000 0.00000 0.00002 0.00002 1.92541 A25 1.90854 0.00000 0.00003 0.00002 0.00005 1.90859 A26 1.89442 0.00000 0.00002 0.00005 0.00007 1.89449 A27 1.92204 0.00000 -0.00003 -0.00003 -0.00006 1.92198 A28 1.92537 0.00000 0.00003 0.00000 0.00002 1.92540 A29 1.94026 0.00000 -0.00005 -0.00002 -0.00007 1.94019 A30 1.87248 0.00000 0.00000 -0.00001 -0.00001 1.87247 A31 1.90011 0.00000 0.00002 0.00002 0.00004 1.90015 A32 2.25337 0.00001 0.00002 -0.00002 0.00001 2.25338 A33 2.12952 -0.00001 -0.00004 -0.00001 -0.00004 2.12947 A34 1.94304 0.00000 -0.00003 0.00004 0.00001 1.94305 A35 1.91640 0.00000 0.00003 0.00003 0.00006 1.91645 A36 1.91262 0.00000 0.00009 0.00001 0.00010 1.91272 A37 1.82782 0.00000 -0.00003 -0.00002 -0.00005 1.82776 A38 1.89805 0.00000 0.00002 -0.00004 -0.00003 1.89802 A39 1.96497 0.00000 -0.00007 -0.00002 -0.00010 1.96488 A40 1.91652 0.00000 -0.00005 -0.00002 -0.00007 1.91645 A41 1.94302 0.00000 0.00000 0.00003 0.00003 1.94305 A42 1.91268 0.00000 0.00002 0.00002 0.00004 1.91272 A43 1.82776 0.00000 -0.00001 0.00002 0.00001 1.82777 A44 1.96490 0.00000 -0.00002 -0.00001 -0.00002 1.96488 A45 1.89800 0.00000 0.00006 -0.00004 0.00002 1.89802 A46 1.90013 0.00000 0.00001 0.00000 0.00001 1.90014 A47 2.25336 0.00001 0.00001 0.00001 0.00002 2.25338 A48 2.12950 -0.00001 -0.00002 -0.00001 -0.00003 2.12948 A49 1.96895 0.00000 0.00001 -0.00001 0.00000 1.96895 D1 3.12415 0.00000 0.00004 0.00004 0.00007 3.12422 D2 -0.02992 0.00000 -0.00009 0.00008 -0.00001 -0.02994 D3 -1.01481 0.00000 0.00004 -0.00003 0.00002 -1.01479 D4 2.11431 0.00000 -0.00008 0.00001 -0.00007 2.11424 D5 1.01561 0.00000 0.00002 -0.00004 -0.00002 1.01559 D6 -2.13845 0.00000 -0.00011 0.00000 -0.00011 -2.13856 D7 3.09392 0.00000 0.00029 0.00005 0.00034 3.09426 D8 -1.14423 0.00000 0.00031 0.00005 0.00036 -1.14387 D9 0.95714 0.00000 0.00030 0.00006 0.00036 0.95750 D10 -1.02363 0.00000 0.00029 -0.00003 0.00026 -1.02338 D11 1.02140 0.00000 0.00031 -0.00003 0.00028 1.02168 D12 3.12277 0.00000 0.00030 -0.00001 0.00028 3.12305 D13 1.08591 0.00000 0.00027 0.00003 0.00030 1.08621 D14 3.13094 0.00000 0.00029 0.00004 0.00032 3.13127 D15 -1.05087 0.00000 0.00028 0.00005 0.00032 -1.05055 D16 -2.97859 0.00001 0.00036 0.00004 0.00040 -2.97819 D17 -0.96262 0.00000 0.00032 0.00006 0.00038 -0.96224 D18 1.20420 0.00000 0.00031 0.00006 0.00036 1.20457 D19 1.16111 0.00000 0.00033 0.00004 0.00037 1.16148 D20 -3.10610 0.00000 0.00029 0.00006 0.00035 -3.10576 D21 -0.93929 0.00000 0.00027 0.00006 0.00033 -0.93896 D22 -0.96088 0.00001 0.00032 0.00003 0.00036 -0.96052 D23 1.05510 0.00000 0.00028 0.00005 0.00033 1.05543 D24 -3.06127 0.00000 0.00027 0.00005 0.00032 -3.06095 D25 -3.12423 0.00000 0.00006 -0.00004 0.00002 -3.12421 D26 0.03000 0.00000 0.00001 -0.00005 -0.00004 0.02996 D27 1.01484 -0.00001 -0.00003 -0.00002 -0.00005 1.01479 D28 -2.11411 -0.00001 -0.00008 -0.00003 -0.00011 -2.11422 D29 -1.01558 0.00000 -0.00001 -0.00001 -0.00001 -1.01560 D30 2.13866 0.00000 -0.00006 -0.00002 -0.00008 2.13858 D31 -0.95797 0.00000 0.00037 0.00005 0.00041 -0.95755 D32 1.14329 0.00000 0.00043 0.00008 0.00051 1.14381 D33 -3.09483 0.00000 0.00043 0.00008 0.00051 -3.09432 D34 -3.12348 0.00000 0.00030 0.00008 0.00038 -3.12310 D35 -1.02222 0.00000 0.00037 0.00011 0.00048 -1.02174 D36 1.02284 0.00000 0.00037 0.00011 0.00048 1.02332 D37 1.05011 0.00001 0.00033 0.00005 0.00038 1.05049 D38 -3.13181 0.00001 0.00040 0.00009 0.00048 -3.13133 D39 -1.08676 0.00001 0.00039 0.00009 0.00048 -1.08628 D40 0.96186 0.00000 0.00033 0.00003 0.00036 0.96222 D41 2.97784 0.00000 0.00028 0.00006 0.00034 2.97818 D42 -1.20499 0.00000 0.00036 0.00005 0.00041 -1.20458 D43 3.10545 0.00000 0.00026 0.00004 0.00030 3.10574 D44 -1.16176 0.00000 0.00021 0.00007 0.00028 -1.16148 D45 0.93860 0.00000 0.00029 0.00005 0.00035 0.93894 D46 -1.05573 0.00000 0.00025 0.00004 0.00030 -1.05543 D47 0.96025 -0.00001 0.00021 0.00007 0.00028 0.96053 D48 3.06061 0.00000 0.00029 0.00006 0.00035 3.06095 D49 0.00015 0.00000 -0.00014 0.00000 -0.00014 0.00001 D50 -3.12851 0.00000 -0.00001 -0.00005 -0.00005 -3.12856 D51 3.12863 0.00000 -0.00008 0.00001 -0.00008 3.12856 D52 -0.00003 0.00000 0.00005 -0.00003 0.00001 -0.00001 D53 0.00057 0.00000 -0.00047 -0.00006 -0.00053 0.00004 D54 -2.08166 0.00000 -0.00053 -0.00012 -0.00066 -2.08232 D55 2.12650 0.00000 -0.00053 -0.00010 -0.00062 2.12588 D56 -2.12529 0.00000 -0.00046 -0.00005 -0.00051 -2.12580 D57 2.07567 0.00000 -0.00053 -0.00011 -0.00064 2.07503 D58 0.00064 0.00000 -0.00052 -0.00008 -0.00060 0.00004 D59 2.08296 0.00000 -0.00050 -0.00006 -0.00055 2.08241 D60 0.00073 0.00000 -0.00056 -0.00012 -0.00068 0.00005 D61 -2.07429 0.00000 -0.00055 -0.00009 -0.00065 -2.07494 D62 2.07042 0.00000 0.00045 0.00013 0.00058 2.07101 D63 0.00052 0.00000 0.00045 0.00008 0.00054 0.00106 D64 -2.10380 0.00001 0.00055 0.00015 0.00069 -2.10310 D65 -1.05045 0.00000 0.00034 0.00017 0.00051 -1.04994 D66 -3.12035 0.00000 0.00034 0.00012 0.00047 -3.11988 D67 1.05852 0.00000 0.00044 0.00018 0.00062 1.05914 D68 -0.00149 0.00000 -0.00028 -0.00009 -0.00037 -0.00186 D69 3.12114 0.00000 -0.00018 -0.00013 -0.00031 3.12084 D70 0.00051 0.00000 -0.00044 -0.00006 -0.00051 0.00001 D71 -2.08735 0.00000 -0.00041 -0.00010 -0.00051 -2.08786 D72 2.13667 0.00000 -0.00046 -0.00006 -0.00052 2.13615 D73 2.08836 0.00000 -0.00048 -0.00001 -0.00049 2.08787 D74 0.00050 0.00000 -0.00045 -0.00005 -0.00049 0.00001 D75 -2.05866 0.00000 -0.00050 -0.00001 -0.00051 -2.05917 D76 -2.13553 0.00000 -0.00052 -0.00009 -0.00061 -2.13614 D77 2.05979 0.00000 -0.00048 -0.00012 -0.00061 2.05918 D78 0.00063 0.00000 -0.00054 -0.00009 -0.00062 0.00000 D79 -2.07139 0.00000 0.00037 0.00000 0.00037 -2.07102 D80 1.04958 0.00000 0.00037 -0.00002 0.00035 1.04993 D81 -0.00137 0.00000 0.00031 -0.00001 0.00030 -0.00107 D82 3.11959 0.00000 0.00030 -0.00002 0.00028 3.11988 D83 2.10281 0.00000 0.00031 -0.00002 0.00029 2.10310 D84 -1.05941 0.00000 0.00030 -0.00003 0.00027 -1.05914 D85 0.00183 0.00000 -0.00002 0.00006 0.00004 0.00186 D86 -3.12089 0.00000 -0.00002 0.00007 0.00005 -3.12084 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002082 0.001800 NO RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-1.402506D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233847 -0.910675 0.354506 2 6 0 0.405861 1.536439 0.207610 3 6 0 1.910049 1.381768 0.321581 4 6 0 2.332252 0.133939 0.396490 5 1 0 1.610690 -1.921520 0.400379 6 1 0 0.092067 2.566767 0.130943 7 1 0 2.552814 2.238340 0.348989 8 1 0 3.360822 -0.149740 0.492336 9 6 0 0.269324 -0.622079 1.536188 10 1 0 -0.560923 -1.317616 1.517932 11 1 0 0.802939 -0.782963 2.462912 12 6 0 -0.229384 0.851939 1.447722 13 1 0 0.063983 1.401287 2.331804 14 1 0 -1.309912 0.896152 1.385112 15 6 0 -0.798250 -1.532240 -1.026386 16 6 0 0.464480 -0.694583 -0.976959 17 6 0 -0.026799 0.757370 -1.064117 18 6 0 -1.536130 0.648532 -1.157283 19 8 0 -1.891011 -0.689081 -1.130463 20 1 0 1.096597 -0.969525 -1.809541 21 1 0 0.339707 1.267423 -1.943820 22 8 0 -0.917200 -2.714263 -0.968803 23 8 0 -2.348220 1.515066 -1.222663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587567 0.000000 3 C 2.390319 1.516409 0.000000 4 C 1.516401 2.390327 1.319448 0.000000 5 H 1.079779 3.666913 3.317760 2.178435 0.000000 6 H 3.666912 1.079778 2.178446 3.317770 4.745897 7 H 3.414088 2.263198 1.071268 2.116461 4.265522 8 H 2.263192 3.414098 2.116463 1.071269 2.492112 9 C 1.552406 2.538299 2.860534 2.475106 2.185834 10 H 2.177237 3.285916 3.850147 3.425654 2.515855 11 H 2.155775 3.259399 3.239915 2.729397 2.490545 12 C 2.538302 1.552402 2.475093 2.860523 3.489251 13 H 3.259364 2.155770 2.729347 3.239854 4.142916 14 H 3.285952 2.177235 3.425649 3.850156 4.175989 15 C 2.534290 3.519861 4.200398 3.821096 2.826692 16 C 1.552875 2.526677 2.843784 2.461987 2.171689 17 C 2.526677 1.552879 2.461993 2.843793 3.464473 18 C 3.519859 2.534293 3.821102 4.200404 4.351316 19 O 3.466840 3.466843 4.565622 4.565621 4.015506 20 H 2.169194 3.290269 3.275967 2.758812 2.460555 21 H 3.290274 2.169193 2.758820 3.275984 4.156925 22 O 3.103399 4.604661 5.141585 4.531580 2.982168 23 O 4.604659 3.103401 4.531590 5.141593 5.487928 6 7 8 9 10 6 H 0.000000 7 H 2.492125 0.000000 8 H 4.265534 2.525144 0.000000 9 C 3.489252 3.847826 3.296982 0.000000 10 H 4.175951 4.868943 4.218514 1.083243 0.000000 11 H 4.142960 4.081545 3.290426 1.081409 1.743262 12 C 2.185835 3.296961 3.847818 1.558611 2.195864 13 H 2.490566 3.290363 4.081479 2.183846 2.906085 14 H 2.515838 4.218492 4.868952 2.195868 2.340810 15 C 4.351314 5.228629 4.638502 2.921454 2.564359 16 C 3.464468 3.836836 3.293095 2.521755 2.768411 17 C 2.171685 3.293106 3.836844 2.958404 3.355269 18 C 2.826690 4.638514 5.228635 3.482658 3.460281 19 O 4.015506 5.523238 5.523234 3.432574 3.029552 20 H 4.156913 4.131612 3.331276 3.463957 3.733713 21 H 2.460541 3.331291 4.131627 3.960509 4.413309 22 O 5.487927 6.189172 5.197420 3.472758 2.874266 23 O 2.982168 5.197437 6.189181 4.362360 4.327745 11 12 13 14 15 11 H 0.000000 12 C 2.183851 0.000000 13 H 2.309588 1.081410 0.000000 14 H 2.906066 1.083243 1.743266 0.000000 15 C 3.911576 3.482690 4.541637 3.460377 0.000000 16 C 3.457612 2.958421 3.937128 3.355336 1.516114 17 C 3.937134 2.521769 3.457621 2.768458 2.416377 18 C 4.541612 2.921474 3.911615 2.564423 2.305942 19 O 4.492052 3.432607 4.492097 3.029647 1.384152 20 H 4.286595 3.960520 4.882395 4.413371 2.126129 21 H 4.882413 3.463965 4.286596 3.733749 3.158283 22 O 4.297146 4.362394 5.366049 4.327844 1.189388 23 O 5.366023 3.472774 4.297197 2.874305 3.424471 16 17 18 19 20 16 C 0.000000 17 C 1.535291 0.000000 18 C 2.416385 1.516115 0.000000 19 O 2.360494 2.360489 1.384149 0.000000 20 H 1.080906 2.190855 3.158291 3.076621 0.000000 21 H 2.190857 1.080907 2.126131 3.076615 2.365344 22 O 2.447083 3.585267 3.424470 2.252955 2.793981 23 O 3.585275 2.447087 1.189388 2.252954 4.287701 21 22 23 21 H 0.000000 22 O 4.287692 0.000000 23 O 2.793984 4.472079 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099206 1.293784 -0.039608 2 6 0 -1.099210 -1.293783 -0.039625 3 6 0 -2.335436 -0.659712 -0.647239 4 6 0 -2.335433 0.659736 -0.647225 5 1 0 -1.120359 2.372949 -0.069233 6 1 0 -1.120361 -2.372948 -0.069275 7 1 0 -3.135200 -1.262553 -1.027469 8 1 0 -3.135189 1.262591 -1.027454 9 6 0 -0.979837 0.779293 1.420191 10 1 0 -0.080765 1.170367 1.880784 11 1 0 -1.820713 1.154801 1.987084 12 6 0 -0.979872 -0.779317 1.420181 13 1 0 -1.820795 -1.154786 1.987032 14 1 0 -0.080839 -1.170443 1.880807 15 6 0 1.426467 1.152971 -0.193798 16 6 0 0.115722 0.767650 -0.851123 17 6 0 0.115725 -0.767641 -0.851129 18 6 0 1.426466 -1.152972 -0.193799 19 8 0 2.111681 -0.000003 0.148270 20 1 0 0.092232 1.182679 -1.848899 21 1 0 0.092238 -1.182665 -1.848908 22 8 0 1.856501 2.236037 0.044278 23 8 0 1.856498 -2.236041 0.044273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784394 0.9303338 0.6867035 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4717057711 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_prod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000179 -0.000014 -0.000210 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718735432 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002992 -0.000004988 0.000002964 2 6 0.000000196 0.000001026 0.000000574 3 6 0.000009019 -0.000011195 0.000002938 4 6 0.000000714 0.000017443 0.000000573 5 1 -0.000001326 0.000000481 0.000000045 6 1 0.000000150 -0.000000479 0.000001319 7 1 -0.000000197 -0.000000349 -0.000002546 8 1 -0.000001048 0.000000448 -0.000001714 9 6 -0.000002721 -0.000004531 -0.000001447 10 1 0.000001368 0.000001820 -0.000001894 11 1 0.000000888 0.000000581 0.000000041 12 6 -0.000006019 0.000001457 -0.000000877 13 1 0.000000065 0.000000673 -0.000000632 14 1 0.000002199 -0.000001555 -0.000001569 15 6 0.000002074 -0.000004323 0.000001599 16 6 0.000003230 0.000003607 0.000001092 17 6 0.000005776 0.000001971 0.000004705 18 6 0.000000167 0.000004898 0.000000409 19 8 -0.000002963 -0.000002453 -0.000003234 20 1 -0.000004327 0.000000628 -0.000001828 21 1 -0.000003110 -0.000003806 -0.000001231 22 8 -0.000001244 -0.000000287 0.000000037 23 8 0.000000101 -0.000001070 0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017443 RMS 0.000003570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011125 RMS 0.000001649 Search for a local minimum. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.54D-08 DEPred=-1.40D-08 R= 1.81D+00 Trust test= 1.81D+00 RLast= 3.73D-03 DXMaxT set to 2.70D+00 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00120 0.00634 0.00771 0.01973 0.02066 Eigenvalues --- 0.02117 0.02236 0.03019 0.03112 0.03459 Eigenvalues --- 0.04179 0.04214 0.04471 0.04896 0.05112 Eigenvalues --- 0.05255 0.05361 0.05656 0.06161 0.06189 Eigenvalues --- 0.06643 0.07653 0.07797 0.08002 0.08314 Eigenvalues --- 0.09189 0.09832 0.10070 0.11135 0.11535 Eigenvalues --- 0.12915 0.15932 0.16000 0.16823 0.19205 Eigenvalues --- 0.19553 0.22839 0.24679 0.25694 0.27833 Eigenvalues --- 0.28403 0.29097 0.30655 0.31047 0.34402 Eigenvalues --- 0.35322 0.35337 0.35359 0.35599 0.36686 Eigenvalues --- 0.36764 0.36899 0.36952 0.37611 0.38110 Eigenvalues --- 0.38546 0.44009 0.46270 0.51441 0.51877 Eigenvalues --- 0.66355 1.09388 1.12221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-8.61672915D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.19194 -0.14019 -0.27355 0.31617 -0.09437 Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86558 0.00001 0.00003 0.00000 0.00002 2.86561 R2 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R3 2.93362 0.00000 -0.00001 0.00000 -0.00001 2.93361 R4 2.93451 0.00000 -0.00001 0.00001 0.00000 2.93451 R5 2.86560 0.00000 0.00002 -0.00001 0.00001 2.86561 R6 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R7 2.93362 0.00000 -0.00001 0.00000 0.00000 2.93361 R8 2.93452 0.00000 -0.00002 0.00001 -0.00001 2.93451 R9 2.49339 -0.00001 -0.00002 0.00000 -0.00002 2.49337 R10 2.02440 0.00000 0.00000 0.00000 0.00000 2.02440 R11 2.02440 0.00000 0.00000 0.00000 0.00000 2.02440 R12 2.04703 0.00000 -0.00001 0.00000 -0.00001 2.04703 R13 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R14 2.94535 0.00000 0.00001 0.00000 0.00001 2.94536 R15 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R16 2.04703 0.00000 -0.00001 0.00000 -0.00001 2.04703 R17 2.86504 0.00000 0.00000 0.00001 0.00001 2.86505 R18 2.61567 0.00000 0.00001 0.00000 0.00001 2.61568 R19 2.24762 0.00000 0.00000 0.00000 0.00000 2.24762 R20 2.90128 0.00000 0.00002 -0.00001 0.00000 2.90128 R21 2.04262 0.00000 0.00000 0.00000 0.00000 2.04261 R22 2.86504 0.00000 0.00000 0.00000 0.00000 2.86505 R23 2.04262 0.00000 0.00000 0.00000 0.00000 2.04261 R24 2.61566 0.00000 0.00000 0.00001 0.00001 2.61567 R25 2.24762 0.00000 0.00000 0.00000 0.00000 2.24762 A1 1.97243 0.00000 -0.00001 0.00002 0.00001 1.97244 A2 1.87644 0.00000 0.00001 0.00000 0.00001 1.87645 A3 1.86163 0.00000 -0.00001 0.00000 0.00000 1.86163 A4 1.93749 0.00000 0.00000 0.00000 0.00000 1.93749 A5 1.91730 0.00000 0.00001 -0.00002 0.00000 1.91730 A6 1.89544 0.00000 -0.00001 -0.00001 -0.00002 1.89542 A7 1.97244 0.00000 -0.00001 0.00001 0.00000 1.97244 A8 1.87642 0.00000 0.00002 0.00001 0.00003 1.87645 A9 1.86163 0.00000 0.00000 0.00000 -0.00001 1.86163 A10 1.93750 0.00000 0.00000 0.00000 0.00000 1.93750 A11 1.91729 0.00000 0.00002 -0.00001 0.00001 1.91730 A12 1.89545 0.00000 -0.00002 -0.00001 -0.00003 1.89542 A13 2.00219 0.00000 0.00001 -0.00001 0.00000 2.00219 A14 2.11243 0.00000 -0.00001 0.00000 0.00000 2.11242 A15 2.16849 0.00000 0.00000 0.00000 0.00001 2.16850 A16 2.00218 0.00000 0.00000 0.00001 0.00001 2.00219 A17 2.11243 0.00000 -0.00001 0.00000 -0.00001 2.11242 A18 2.16850 0.00000 0.00001 -0.00001 0.00000 2.16850 A19 1.92198 0.00000 0.00000 -0.00001 -0.00001 1.92197 A20 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A21 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A22 1.87247 0.00000 0.00001 0.00001 0.00001 1.87248 A23 1.94018 0.00000 -0.00001 0.00000 0.00000 1.94018 A24 1.92541 0.00000 0.00001 -0.00001 0.00000 1.92540 A25 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A26 1.89449 0.00000 0.00001 -0.00001 0.00000 1.89449 A27 1.92198 0.00000 -0.00001 0.00000 -0.00001 1.92197 A28 1.92540 0.00000 0.00001 0.00000 0.00001 1.92541 A29 1.94019 0.00000 -0.00001 0.00000 -0.00001 1.94018 A30 1.87247 0.00000 0.00000 0.00001 0.00001 1.87248 A31 1.90015 0.00000 0.00000 0.00000 -0.00001 1.90014 A32 2.25338 0.00000 0.00001 0.00000 0.00001 2.25339 A33 2.12947 0.00000 0.00000 0.00000 0.00000 2.12947 A34 1.94305 0.00000 0.00001 -0.00001 0.00001 1.94305 A35 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A36 1.91272 0.00000 0.00002 0.00001 0.00003 1.91276 A37 1.82776 0.00000 0.00000 0.00000 0.00001 1.82777 A38 1.89802 0.00000 -0.00001 -0.00001 -0.00003 1.89800 A39 1.96488 0.00000 -0.00002 0.00000 -0.00002 1.96486 A40 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A41 1.94305 0.00000 0.00001 -0.00001 0.00001 1.94305 A42 1.91272 0.00000 0.00002 0.00001 0.00003 1.91275 A43 1.82777 0.00000 0.00000 0.00000 0.00000 1.82777 A44 1.96488 0.00000 -0.00002 0.00000 -0.00002 1.96486 A45 1.89802 0.00000 -0.00001 -0.00001 -0.00002 1.89800 A46 1.90014 0.00000 0.00000 0.00000 0.00000 1.90014 A47 2.25338 0.00000 0.00000 0.00000 0.00000 2.25338 A48 2.12948 0.00000 0.00000 0.00000 0.00000 2.12947 A49 1.96895 0.00000 0.00000 0.00000 0.00000 1.96895 D1 3.12422 0.00000 0.00001 -0.00001 0.00000 3.12422 D2 -0.02994 0.00000 0.00001 0.00001 0.00003 -0.02991 D3 -1.01479 0.00000 0.00001 0.00000 0.00001 -1.01478 D4 2.11424 0.00000 0.00001 0.00003 0.00004 2.11428 D5 1.01559 0.00000 0.00000 0.00000 0.00000 1.01559 D6 -2.13856 0.00000 0.00001 0.00002 0.00002 -2.13854 D7 3.09426 0.00000 0.00000 0.00000 0.00000 3.09427 D8 -1.14387 0.00000 0.00000 0.00001 0.00002 -1.14385 D9 0.95750 0.00000 0.00001 0.00000 0.00001 0.95752 D10 -1.02338 0.00000 -0.00001 0.00003 0.00002 -1.02336 D11 1.02168 0.00000 0.00000 0.00004 0.00003 1.02171 D12 3.12305 0.00000 0.00000 0.00003 0.00003 3.12308 D13 1.08621 0.00000 0.00001 0.00000 0.00001 1.08622 D14 3.13127 0.00000 0.00001 0.00001 0.00002 3.13129 D15 -1.05055 0.00000 0.00002 0.00000 0.00002 -1.05053 D16 -2.97819 0.00000 0.00000 0.00001 0.00001 -2.97818 D17 -0.96224 0.00000 0.00001 0.00001 0.00002 -0.96222 D18 1.20457 0.00000 -0.00001 0.00002 0.00001 1.20458 D19 1.16148 0.00000 0.00001 0.00000 0.00000 1.16148 D20 -3.10576 0.00000 0.00002 0.00000 0.00001 -3.10575 D21 -0.93896 0.00000 0.00000 0.00001 0.00001 -0.93895 D22 -0.96052 0.00000 0.00000 0.00001 0.00001 -0.96051 D23 1.05543 0.00000 0.00001 0.00001 0.00002 1.05545 D24 -3.06095 0.00000 -0.00001 0.00002 0.00002 -3.06094 D25 -3.12421 0.00000 -0.00001 0.00001 0.00000 -3.12422 D26 0.02996 0.00000 -0.00002 -0.00002 -0.00005 0.02991 D27 1.01479 0.00000 -0.00001 -0.00001 -0.00002 1.01477 D28 -2.11422 0.00000 -0.00003 -0.00004 -0.00007 -2.11428 D29 -1.01560 0.00000 0.00000 0.00000 0.00000 -1.01559 D30 2.13858 0.00000 -0.00001 -0.00003 -0.00004 2.13854 D31 -0.95755 0.00000 0.00004 0.00001 0.00005 -0.95750 D32 1.14381 0.00000 0.00006 0.00000 0.00006 1.14387 D33 -3.09432 0.00000 0.00006 0.00001 0.00007 -3.09425 D34 -3.12310 0.00000 0.00004 -0.00001 0.00003 -3.12307 D35 -1.02174 0.00000 0.00006 -0.00002 0.00004 -1.02170 D36 1.02332 0.00000 0.00006 -0.00001 0.00005 1.02337 D37 1.05049 0.00000 0.00003 0.00001 0.00004 1.05054 D38 -3.13133 0.00000 0.00005 0.00000 0.00005 -3.13128 D39 -1.08628 0.00000 0.00005 0.00001 0.00006 -1.08621 D40 0.96222 0.00000 0.00000 0.00001 0.00001 0.96224 D41 2.97818 0.00000 0.00001 0.00001 0.00002 2.97820 D42 -1.20458 0.00000 0.00002 0.00000 0.00002 -1.20456 D43 3.10574 0.00000 0.00000 0.00001 0.00001 3.10576 D44 -1.16148 0.00000 0.00000 0.00001 0.00002 -1.16147 D45 0.93894 0.00000 0.00001 0.00000 0.00002 0.93896 D46 -1.05543 0.00000 -0.00001 0.00000 0.00000 -1.05543 D47 0.96053 0.00000 0.00000 0.00000 0.00000 0.96053 D48 3.06095 0.00000 0.00001 -0.00001 0.00000 3.06095 D49 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D50 -3.12856 0.00000 -0.00001 -0.00002 -0.00003 -3.12860 D51 3.12856 0.00000 0.00001 0.00003 0.00004 3.12860 D52 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D53 0.00004 0.00000 -0.00003 -0.00001 -0.00005 -0.00001 D54 -2.08232 0.00000 -0.00005 0.00000 -0.00006 -2.08238 D55 2.12588 0.00000 -0.00005 -0.00001 -0.00006 2.12581 D56 -2.12580 0.00000 -0.00003 -0.00001 -0.00003 -2.12583 D57 2.07503 0.00000 -0.00004 0.00000 -0.00004 2.07499 D58 0.00004 0.00000 -0.00005 0.00000 -0.00005 -0.00001 D59 2.08241 0.00000 -0.00003 -0.00001 -0.00005 2.08236 D60 0.00005 0.00000 -0.00005 -0.00001 -0.00006 -0.00001 D61 -2.07494 0.00000 -0.00005 -0.00001 -0.00006 -2.07500 D62 2.07101 0.00000 0.00005 0.00003 0.00008 2.07109 D63 0.00106 0.00000 0.00004 0.00003 0.00007 0.00113 D64 -2.10310 0.00000 0.00008 0.00003 0.00011 -2.10300 D65 -1.04994 0.00000 0.00004 0.00001 0.00006 -1.04988 D66 -3.11988 0.00000 0.00003 0.00002 0.00005 -3.11983 D67 1.05914 0.00000 0.00007 0.00002 0.00008 1.05922 D68 -0.00186 0.00000 -0.00007 -0.00004 -0.00011 -0.00197 D69 3.12084 0.00000 -0.00006 -0.00002 -0.00008 3.12075 D70 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D71 -2.08786 0.00000 -0.00002 -0.00001 -0.00003 -2.08789 D72 2.13615 0.00000 0.00001 0.00001 0.00001 2.13616 D73 2.08787 0.00000 0.00001 -0.00002 -0.00001 2.08786 D74 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 D75 -2.05917 0.00000 0.00002 0.00000 0.00002 -2.05915 D76 -2.13614 0.00000 -0.00002 -0.00003 -0.00005 -2.13619 D77 2.05918 0.00000 -0.00003 -0.00003 -0.00006 2.05912 D78 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 D79 -2.07102 0.00000 -0.00004 -0.00001 -0.00005 -2.07107 D80 1.04993 0.00000 -0.00005 0.00001 -0.00003 1.04990 D81 -0.00107 0.00000 -0.00003 -0.00001 -0.00004 -0.00111 D82 3.11988 0.00000 -0.00004 0.00001 -0.00003 3.11985 D83 2.10310 0.00000 -0.00007 -0.00001 -0.00008 2.10302 D84 -1.05914 0.00000 -0.00007 0.00001 -0.00007 -1.05920 D85 0.00186 0.00000 0.00007 0.00003 0.00009 0.00196 D86 -3.12084 0.00000 0.00007 0.00001 0.00008 -3.12076 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.293428D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5164 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0798 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5524 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5529 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5164 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0798 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5524 -DE/DX = 0.0 ! ! R8 R(2,17) 1.5529 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3194 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0713 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0713 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0832 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0814 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5586 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0814 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0832 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5161 -DE/DX = 0.0 ! ! R18 R(15,19) 1.3842 -DE/DX = 0.0 ! ! R19 R(15,22) 1.1894 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5353 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0809 -DE/DX = 0.0 ! ! R22 R(17,18) 1.5161 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0809 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3841 -DE/DX = 0.0 ! ! R25 R(18,23) 1.1894 -DE/DX = 0.0 ! ! A1 A(4,1,5) 113.0121 -DE/DX = 0.0 ! ! A2 A(4,1,9) 107.5121 -DE/DX = 0.0 ! ! A3 A(4,1,16) 106.6637 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.0101 -DE/DX = 0.0 ! ! A5 A(5,1,16) 109.8531 -DE/DX = 0.0 ! ! A6 A(9,1,16) 108.6005 -DE/DX = 0.0 ! ! A7 A(3,2,6) 113.0125 -DE/DX = 0.0 ! ! A8 A(3,2,12) 107.5111 -DE/DX = 0.0 ! ! A9 A(3,2,17) 106.6636 -DE/DX = 0.0 ! ! A10 A(6,2,12) 111.0104 -DE/DX = 0.0 ! ! A11 A(6,2,17) 109.8525 -DE/DX = 0.0 ! ! A12 A(12,2,17) 108.6014 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.7169 -DE/DX = 0.0 ! ! A14 A(2,3,7) 121.0332 -DE/DX = 0.0 ! ! A15 A(4,3,7) 124.2456 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.7167 -DE/DX = 0.0 ! ! A17 A(1,4,8) 121.0333 -DE/DX = 0.0 ! ! A18 A(3,4,8) 124.2457 -DE/DX = 0.0 ! ! A19 A(1,9,10) 110.1211 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.5465 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.3542 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.2845 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.1643 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3177 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.3542 -DE/DX = 0.0 ! ! A26 A(2,12,13) 108.5463 -DE/DX = 0.0 ! ! A27 A(2,12,14) 110.1212 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.3172 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.1646 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.2848 -DE/DX = 0.0 ! ! A31 A(16,15,19) 108.8705 -DE/DX = 0.0 ! ! A32 A(16,15,22) 129.1091 -DE/DX = 0.0 ! ! A33 A(19,15,22) 122.0099 -DE/DX = 0.0 ! ! A34 A(1,16,15) 111.3284 -DE/DX = 0.0 ! ! A35 A(1,16,17) 109.8048 -DE/DX = 0.0 ! ! A36 A(1,16,20) 109.591 -DE/DX = 0.0 ! ! A37 A(15,16,17) 104.7232 -DE/DX = 0.0 ! ! A38 A(15,16,20) 108.7488 -DE/DX = 0.0 ! ! A39 A(17,16,20) 112.5792 -DE/DX = 0.0 ! ! A40 A(2,17,16) 109.8046 -DE/DX = 0.0 ! ! A41 A(2,17,18) 111.3283 -DE/DX = 0.0 ! ! A42 A(2,17,21) 109.5907 -DE/DX = 0.0 ! ! A43 A(16,17,18) 104.7236 -DE/DX = 0.0 ! ! A44 A(16,17,21) 112.5794 -DE/DX = 0.0 ! ! A45 A(18,17,21) 108.7487 -DE/DX = 0.0 ! ! A46 A(17,18,19) 108.8702 -DE/DX = 0.0 ! ! A47 A(17,18,23) 129.1092 -DE/DX = 0.0 ! ! A48 A(19,18,23) 122.01 -DE/DX = 0.0 ! ! A49 A(15,19,18) 112.8124 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.0046 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -1.7152 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -58.1432 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 121.137 -DE/DX = 0.0 ! ! D5 D(16,1,4,3) 58.1891 -DE/DX = 0.0 ! ! D6 D(16,1,4,8) -122.5307 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) 177.2882 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) -65.5389 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) 54.8608 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) -58.6351 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) 58.5378 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 178.9375 -DE/DX = 0.0 ! ! D13 D(16,1,9,10) 62.2355 -DE/DX = 0.0 ! ! D14 D(16,1,9,11) 179.4084 -DE/DX = 0.0 ! ! D15 D(16,1,9,12) -60.1919 -DE/DX = 0.0 ! ! D16 D(4,1,16,15) -170.6376 -DE/DX = 0.0 ! ! D17 D(4,1,16,17) -55.1322 -DE/DX = 0.0 ! ! D18 D(4,1,16,20) 69.0165 -DE/DX = 0.0 ! ! D19 D(5,1,16,15) 66.5477 -DE/DX = 0.0 ! ! D20 D(5,1,16,17) -177.9468 -DE/DX = 0.0 ! ! D21 D(5,1,16,20) -53.7982 -DE/DX = 0.0 ! ! D22 D(9,1,16,15) -55.0339 -DE/DX = 0.0 ! ! D23 D(9,1,16,17) 60.4716 -DE/DX = 0.0 ! ! D24 D(9,1,16,20) -175.3797 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) -179.0043 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) 1.7165 -DE/DX = 0.0 ! ! D27 D(12,2,3,4) 58.1434 -DE/DX = 0.0 ! ! D28 D(12,2,3,7) -121.1357 -DE/DX = 0.0 ! ! D29 D(17,2,3,4) -58.1893 -DE/DX = 0.0 ! ! D30 D(17,2,3,7) 122.5315 -DE/DX = 0.0 ! ! D31 D(3,2,12,9) -54.8636 -DE/DX = 0.0 ! ! D32 D(3,2,12,13) 65.5354 -DE/DX = 0.0 ! ! D33 D(3,2,12,14) -177.2915 -DE/DX = 0.0 ! ! D34 D(6,2,12,9) -178.9403 -DE/DX = 0.0 ! ! D35 D(6,2,12,13) -58.5414 -DE/DX = 0.0 ! ! D36 D(6,2,12,14) 58.6318 -DE/DX = 0.0 ! ! D37 D(17,2,12,9) 60.1889 -DE/DX = 0.0 ! ! D38 D(17,2,12,13) -179.4121 -DE/DX = 0.0 ! ! D39 D(17,2,12,14) -62.239 -DE/DX = 0.0 ! ! D40 D(3,2,17,16) 55.1313 -DE/DX = 0.0 ! ! D41 D(3,2,17,18) 170.6371 -DE/DX = 0.0 ! ! D42 D(3,2,17,21) -69.0173 -DE/DX = 0.0 ! ! D43 D(6,2,17,16) 177.946 -DE/DX = 0.0 ! ! D44 D(6,2,17,18) -66.5482 -DE/DX = 0.0 ! ! D45 D(6,2,17,21) 53.7974 -DE/DX = 0.0 ! ! D46 D(12,2,17,16) -60.4717 -DE/DX = 0.0 ! ! D47 D(12,2,17,18) 55.0341 -DE/DX = 0.0 ! ! D48 D(12,2,17,21) 175.3797 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0003 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -179.2536 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 179.2531 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) -0.0008 -DE/DX = 0.0 ! ! D53 D(1,9,12,2) 0.0021 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -119.3084 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 121.8037 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -121.7992 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.8904 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0025 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.3132 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0027 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.8852 -DE/DX = 0.0 ! ! D62 D(19,15,16,1) 118.6599 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) 0.0607 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -120.499 -DE/DX = 0.0 ! ! D65 D(22,15,16,1) -60.1569 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) -178.7561 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 60.6842 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) -0.1066 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) 178.8107 -DE/DX = 0.0 ! ! D70 D(1,16,17,2) 0.0004 -DE/DX = 0.0 ! ! D71 D(1,16,17,18) -119.6254 -DE/DX = 0.0 ! ! D72 D(1,16,17,21) 122.3925 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 119.6262 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0004 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -117.9817 -DE/DX = 0.0 ! ! D76 D(20,16,17,2) -122.392 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 117.9822 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0001 -DE/DX = 0.0 ! ! D79 D(2,17,18,19) -118.6606 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) 60.1566 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) -0.0614 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) 178.7558 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 120.4988 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -60.684 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) 0.1068 -DE/DX = 0.0 ! ! D86 D(23,18,19,15) -178.8108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233847 -0.910675 0.354506 2 6 0 0.405861 1.536439 0.207610 3 6 0 1.910049 1.381768 0.321581 4 6 0 2.332252 0.133939 0.396490 5 1 0 1.610690 -1.921520 0.400379 6 1 0 0.092067 2.566767 0.130943 7 1 0 2.552814 2.238340 0.348989 8 1 0 3.360822 -0.149740 0.492336 9 6 0 0.269324 -0.622079 1.536188 10 1 0 -0.560923 -1.317616 1.517932 11 1 0 0.802939 -0.782963 2.462912 12 6 0 -0.229384 0.851939 1.447722 13 1 0 0.063983 1.401287 2.331804 14 1 0 -1.309912 0.896152 1.385112 15 6 0 -0.798250 -1.532240 -1.026386 16 6 0 0.464480 -0.694583 -0.976959 17 6 0 -0.026799 0.757370 -1.064117 18 6 0 -1.536130 0.648532 -1.157283 19 8 0 -1.891011 -0.689081 -1.130463 20 1 0 1.096597 -0.969525 -1.809541 21 1 0 0.339707 1.267423 -1.943820 22 8 0 -0.917200 -2.714263 -0.968803 23 8 0 -2.348220 1.515066 -1.222663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587567 0.000000 3 C 2.390319 1.516409 0.000000 4 C 1.516401 2.390327 1.319448 0.000000 5 H 1.079779 3.666913 3.317760 2.178435 0.000000 6 H 3.666912 1.079778 2.178446 3.317770 4.745897 7 H 3.414088 2.263198 1.071268 2.116461 4.265522 8 H 2.263192 3.414098 2.116463 1.071269 2.492112 9 C 1.552406 2.538299 2.860534 2.475106 2.185834 10 H 2.177237 3.285916 3.850147 3.425654 2.515855 11 H 2.155775 3.259399 3.239915 2.729397 2.490545 12 C 2.538302 1.552402 2.475093 2.860523 3.489251 13 H 3.259364 2.155770 2.729347 3.239854 4.142916 14 H 3.285952 2.177235 3.425649 3.850156 4.175989 15 C 2.534290 3.519861 4.200398 3.821096 2.826692 16 C 1.552875 2.526677 2.843784 2.461987 2.171689 17 C 2.526677 1.552879 2.461993 2.843793 3.464473 18 C 3.519859 2.534293 3.821102 4.200404 4.351316 19 O 3.466840 3.466843 4.565622 4.565621 4.015506 20 H 2.169194 3.290269 3.275967 2.758812 2.460555 21 H 3.290274 2.169193 2.758820 3.275984 4.156925 22 O 3.103399 4.604661 5.141585 4.531580 2.982168 23 O 4.604659 3.103401 4.531590 5.141593 5.487928 6 7 8 9 10 6 H 0.000000 7 H 2.492125 0.000000 8 H 4.265534 2.525144 0.000000 9 C 3.489252 3.847826 3.296982 0.000000 10 H 4.175951 4.868943 4.218514 1.083243 0.000000 11 H 4.142960 4.081545 3.290426 1.081409 1.743262 12 C 2.185835 3.296961 3.847818 1.558611 2.195864 13 H 2.490566 3.290363 4.081479 2.183846 2.906085 14 H 2.515838 4.218492 4.868952 2.195868 2.340810 15 C 4.351314 5.228629 4.638502 2.921454 2.564359 16 C 3.464468 3.836836 3.293095 2.521755 2.768411 17 C 2.171685 3.293106 3.836844 2.958404 3.355269 18 C 2.826690 4.638514 5.228635 3.482658 3.460281 19 O 4.015506 5.523238 5.523234 3.432574 3.029552 20 H 4.156913 4.131612 3.331276 3.463957 3.733713 21 H 2.460541 3.331291 4.131627 3.960509 4.413309 22 O 5.487927 6.189172 5.197420 3.472758 2.874266 23 O 2.982168 5.197437 6.189181 4.362360 4.327745 11 12 13 14 15 11 H 0.000000 12 C 2.183851 0.000000 13 H 2.309588 1.081410 0.000000 14 H 2.906066 1.083243 1.743266 0.000000 15 C 3.911576 3.482690 4.541637 3.460377 0.000000 16 C 3.457612 2.958421 3.937128 3.355336 1.516114 17 C 3.937134 2.521769 3.457621 2.768458 2.416377 18 C 4.541612 2.921474 3.911615 2.564423 2.305942 19 O 4.492052 3.432607 4.492097 3.029647 1.384152 20 H 4.286595 3.960520 4.882395 4.413371 2.126129 21 H 4.882413 3.463965 4.286596 3.733749 3.158283 22 O 4.297146 4.362394 5.366049 4.327844 1.189388 23 O 5.366023 3.472774 4.297197 2.874305 3.424471 16 17 18 19 20 16 C 0.000000 17 C 1.535291 0.000000 18 C 2.416385 1.516115 0.000000 19 O 2.360494 2.360489 1.384149 0.000000 20 H 1.080906 2.190855 3.158291 3.076621 0.000000 21 H 2.190857 1.080907 2.126131 3.076615 2.365344 22 O 2.447083 3.585267 3.424470 2.252955 2.793981 23 O 3.585275 2.447087 1.189388 2.252954 4.287701 21 22 23 21 H 0.000000 22 O 4.287692 0.000000 23 O 2.793984 4.472079 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099206 1.293784 -0.039608 2 6 0 -1.099210 -1.293783 -0.039625 3 6 0 -2.335436 -0.659712 -0.647239 4 6 0 -2.335433 0.659736 -0.647225 5 1 0 -1.120359 2.372949 -0.069233 6 1 0 -1.120361 -2.372948 -0.069275 7 1 0 -3.135200 -1.262553 -1.027469 8 1 0 -3.135189 1.262591 -1.027454 9 6 0 -0.979837 0.779293 1.420191 10 1 0 -0.080765 1.170367 1.880784 11 1 0 -1.820713 1.154801 1.987084 12 6 0 -0.979872 -0.779317 1.420181 13 1 0 -1.820795 -1.154786 1.987032 14 1 0 -0.080839 -1.170443 1.880807 15 6 0 1.426467 1.152971 -0.193798 16 6 0 0.115722 0.767650 -0.851123 17 6 0 0.115725 -0.767641 -0.851129 18 6 0 1.426466 -1.152972 -0.193799 19 8 0 2.111681 -0.000003 0.148270 20 1 0 0.092232 1.182679 -1.848899 21 1 0 0.092238 -1.182665 -1.848908 22 8 0 1.856501 2.236037 0.044278 23 8 0 1.856498 -2.236041 0.044273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784394 0.9303338 0.6867035 ********************************************************************** 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) (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) (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) (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 -- -20.53633 -20.47974 -20.47926 -11.35747 -11.35650 Alpha occ. eigenvalues -- -11.22238 -11.22196 -11.21106 -11.20988 -11.19221 Alpha occ. eigenvalues -- -11.19216 -11.18710 -11.18677 -1.51591 -1.44891 Alpha occ. eigenvalues -- -1.39693 -1.21005 -1.08761 -1.06659 -1.03901 Alpha occ. eigenvalues -- -0.93999 -0.87614 -0.86613 -0.83384 -0.78334 Alpha occ. eigenvalues -- -0.74281 -0.70981 -0.70611 -0.68738 -0.66310 Alpha occ. eigenvalues -- -0.64119 -0.62273 -0.61989 -0.60330 -0.59050 Alpha occ. eigenvalues -- -0.57055 -0.56902 -0.56756 -0.53956 -0.52672 Alpha occ. eigenvalues -- -0.47813 -0.47331 -0.46666 -0.45805 -0.45574 Alpha occ. eigenvalues -- -0.42765 -0.37741 Alpha virt. eigenvalues -- 0.13891 0.16423 0.16709 0.23647 0.26437 Alpha virt. eigenvalues -- 0.28208 0.29983 0.30548 0.32359 0.32527 Alpha virt. eigenvalues -- 0.34315 0.35472 0.35658 0.36265 0.37110 Alpha virt. eigenvalues -- 0.37883 0.40180 0.41101 0.41129 0.45230 Alpha virt. eigenvalues -- 0.45907 0.48962 0.55491 0.57979 0.59783 Alpha virt. eigenvalues -- 0.64543 0.65896 0.68169 0.83369 0.88302 Alpha virt. eigenvalues -- 0.91582 0.95884 0.96922 0.97534 0.98831 Alpha virt. eigenvalues -- 0.99058 1.00256 1.01521 1.04119 1.04564 Alpha virt. eigenvalues -- 1.04794 1.06051 1.07665 1.09348 1.11445 Alpha virt. eigenvalues -- 1.13327 1.16853 1.17323 1.19459 1.23344 Alpha virt. eigenvalues -- 1.23795 1.27256 1.29413 1.29669 1.30707 Alpha virt. eigenvalues -- 1.33070 1.33762 1.34107 1.37082 1.38641 Alpha virt. eigenvalues -- 1.40623 1.40807 1.41194 1.49285 1.61287 Alpha virt. eigenvalues -- 1.63633 1.68008 1.68049 1.79577 1.79940 Alpha virt. eigenvalues -- 1.82109 1.89053 1.90314 1.95177 1.97148 Alpha virt. eigenvalues -- 1.98693 2.03822 2.04364 2.07785 2.17244 Alpha virt. eigenvalues -- 2.25954 2.27025 2.44683 2.56452 2.76347 Alpha virt. eigenvalues -- 2.87915 3.41990 3.55617 3.69117 3.91151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.691359 -0.079519 -0.101249 0.284130 0.410203 -0.000359 2 C -0.079519 5.691354 0.284134 -0.101247 -0.000359 0.410203 3 C -0.101249 0.284134 5.362553 0.484441 0.002981 -0.029931 4 C 0.284130 -0.101247 0.484441 5.362552 -0.029932 0.002981 5 H 0.410203 -0.000359 0.002981 -0.029932 0.427116 0.000005 6 H -0.000359 0.410203 -0.029931 0.002981 0.000005 0.427116 7 H 0.002664 -0.027209 0.404486 -0.033189 -0.000031 -0.001699 8 H -0.027209 0.002664 -0.033189 0.404487 -0.001699 -0.000031 9 C 0.248260 -0.063455 0.009024 -0.114074 -0.028622 0.002576 10 H -0.043074 0.003059 -0.000258 0.004539 -0.001386 -0.000038 11 H -0.042269 0.003097 0.001019 -0.001522 -0.001790 -0.000044 12 C -0.063455 0.248258 -0.114079 0.009024 0.002576 -0.028622 13 H 0.003096 -0.042270 -0.001522 0.001020 -0.000044 -0.001790 14 H 0.003059 -0.043074 0.004539 -0.000258 -0.000038 -0.001386 15 C -0.055618 0.006064 -0.000467 0.005017 -0.000231 -0.000083 16 C 0.181760 -0.045687 0.004635 -0.110443 -0.040358 0.003072 17 C -0.045687 0.181759 -0.110442 0.004636 0.003072 -0.040359 18 C 0.006064 -0.055618 0.005017 -0.000467 -0.000083 -0.000231 19 O 0.001358 0.001358 -0.000050 -0.000050 0.000034 0.000034 20 H -0.024433 0.001659 0.001006 -0.003209 -0.001041 -0.000031 21 H 0.001659 -0.024433 -0.003209 0.001006 -0.000031 -0.001041 22 O 0.003031 -0.000017 0.000000 -0.000002 0.002052 0.000000 23 O -0.000017 0.003031 -0.000002 0.000000 0.000000 0.002052 7 8 9 10 11 12 1 C 0.002664 -0.027209 0.248260 -0.043074 -0.042269 -0.063455 2 C -0.027209 0.002664 -0.063455 0.003059 0.003097 0.248258 3 C 0.404486 -0.033189 0.009024 -0.000258 0.001019 -0.114079 4 C -0.033189 0.404487 -0.114074 0.004539 -0.001522 0.009024 5 H -0.000031 -0.001699 -0.028622 -0.001386 -0.001790 0.002576 6 H -0.001699 -0.000031 0.002576 -0.000038 -0.000044 -0.028622 7 H 0.409613 -0.001313 0.000005 0.000001 -0.000006 0.000870 8 H -0.001313 0.409612 0.000870 -0.000012 0.000112 0.000005 9 C 0.000005 0.000870 5.508089 0.387283 0.396545 0.225134 10 H 0.000001 -0.000012 0.387283 0.472680 -0.020972 -0.040383 11 H -0.000006 0.000112 0.396545 -0.020972 0.463924 -0.038647 12 C 0.000870 0.000005 0.225134 -0.040383 -0.038647 5.508088 13 H 0.000112 -0.000006 -0.038648 0.001697 -0.004126 0.396544 14 H -0.000012 0.000001 -0.040382 -0.002356 0.001697 0.387283 15 C 0.000002 -0.000021 -0.008885 0.003629 -0.000089 0.002223 16 C 0.000059 0.001450 -0.103726 -0.002934 0.004039 0.004540 17 C 0.001450 0.000059 0.004538 0.000772 -0.000263 -0.103720 18 C -0.000021 0.000002 0.002223 -0.000338 0.000009 -0.008885 19 O 0.000000 0.000000 0.000555 -0.000241 0.000005 0.000555 20 H -0.000003 0.000060 0.002599 0.000015 -0.000029 -0.000096 21 H 0.000060 -0.000003 -0.000096 -0.000004 0.000002 0.002599 22 O 0.000000 0.000000 -0.001754 0.001271 -0.000007 0.000025 23 O 0.000000 0.000000 0.000025 -0.000002 0.000000 -0.001753 13 14 15 16 17 18 1 C 0.003096 0.003059 -0.055618 0.181760 -0.045687 0.006064 2 C -0.042270 -0.043074 0.006064 -0.045687 0.181759 -0.055618 3 C -0.001522 0.004539 -0.000467 0.004635 -0.110442 0.005017 4 C 0.001020 -0.000258 0.005017 -0.110443 0.004636 -0.000467 5 H -0.000044 -0.000038 -0.000231 -0.040358 0.003072 -0.000083 6 H -0.001790 -0.001386 -0.000083 0.003072 -0.040359 -0.000231 7 H 0.000112 -0.000012 0.000002 0.000059 0.001450 -0.000021 8 H -0.000006 0.000001 -0.000021 0.001450 0.000059 0.000002 9 C -0.038648 -0.040382 -0.008885 -0.103726 0.004538 0.002223 10 H 0.001697 -0.002356 0.003629 -0.002934 0.000772 -0.000338 11 H -0.004126 0.001697 -0.000089 0.004039 -0.000263 0.000009 12 C 0.396544 0.387283 0.002223 0.004540 -0.103720 -0.008885 13 H 0.463927 -0.020971 0.000009 -0.000263 0.004040 -0.000089 14 H -0.020971 0.472678 -0.000338 0.000771 -0.002934 0.003630 15 C 0.000009 -0.000338 4.444148 0.088430 -0.060695 -0.075653 16 C -0.000263 0.000771 0.088430 6.225785 0.038188 -0.060693 17 C 0.004040 -0.002934 -0.060695 0.038188 6.225782 0.088432 18 C -0.000089 0.003630 -0.075653 -0.060693 0.088432 4.444143 19 O 0.000005 -0.000241 0.180508 -0.099230 -0.099230 0.180507 20 H 0.000002 -0.000004 -0.031290 0.393504 -0.030796 0.002612 21 H -0.000029 0.000015 0.002612 -0.030796 0.393504 -0.031290 22 O 0.000000 -0.000002 0.571651 -0.084327 0.002385 -0.001195 23 O -0.000007 0.001271 -0.001195 0.002385 -0.084327 0.571651 19 20 21 22 23 1 C 0.001358 -0.024433 0.001659 0.003031 -0.000017 2 C 0.001358 0.001659 -0.024433 -0.000017 0.003031 3 C -0.000050 0.001006 -0.003209 0.000000 -0.000002 4 C -0.000050 -0.003209 0.001006 -0.000002 0.000000 5 H 0.000034 -0.001041 -0.000031 0.002052 0.000000 6 H 0.000034 -0.000031 -0.001041 0.000000 0.002052 7 H 0.000000 -0.000003 0.000060 0.000000 0.000000 8 H 0.000000 0.000060 -0.000003 0.000000 0.000000 9 C 0.000555 0.002599 -0.000096 -0.001754 0.000025 10 H -0.000241 0.000015 -0.000004 0.001271 -0.000002 11 H 0.000005 -0.000029 0.000002 -0.000007 0.000000 12 C 0.000555 -0.000096 0.002599 0.000025 -0.001753 13 H 0.000005 0.000002 -0.000029 0.000000 -0.000007 14 H -0.000241 -0.000004 0.000015 -0.000002 0.001271 15 C 0.180508 -0.031290 0.002612 0.571651 -0.001195 16 C -0.099230 0.393504 -0.030796 -0.084327 0.002385 17 C -0.099230 -0.030796 0.393504 0.002385 -0.084327 18 C 0.180507 0.002612 -0.031290 -0.001195 0.571651 19 O 8.636633 0.001281 0.001281 -0.046925 -0.046926 20 H 0.001281 0.393278 -0.001599 -0.000254 -0.000005 21 H 0.001281 -0.001599 0.393278 -0.000005 -0.000254 22 O -0.046925 -0.000254 -0.000005 8.122201 -0.000002 23 O -0.046926 -0.000005 -0.000254 -0.000002 8.122201 Mulliken charges: 1 1 C -0.353756 2 C -0.353753 3 C -0.169440 4 C -0.169439 5 H 0.257607 6 H 0.257607 7 H 0.244160 8 H 0.244160 9 C -0.388084 10 H 0.237050 11 H 0.239314 12 C -0.388083 13 H 0.239314 14 H 0.237050 15 C 0.930272 16 C -0.370161 17 C -0.370165 18 C 0.930274 19 O -0.711223 20 H 0.296775 21 H 0.296775 22 O -0.568127 23 O -0.568128 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096150 2 C -0.096146 3 C 0.074720 4 C 0.074721 9 C 0.088281 12 C 0.088282 15 C 0.930272 16 C -0.073386 17 C -0.073389 18 C 0.930274 19 O -0.711223 22 O -0.568127 23 O -0.568128 Electronic spatial extent (au): = 1810.6761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5146 Y= 0.0000 Z= -1.8404 Tot= 5.8136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2749 YY= -85.8427 ZZ= -71.6383 XY= 0.0000 XZ= -2.7295 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3563 YY= -4.9241 ZZ= 9.2804 XY= 0.0000 XZ= -2.7295 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9456 YYY= 0.0002 ZZZ= 0.4055 XYY= -31.5959 XXY= 0.0001 XXZ= -10.0722 XZZ= 9.7026 YZZ= 0.0000 YYZ= -4.6718 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.3845 YYYY= -856.7270 ZZZZ= -362.2634 XXXY= 0.0000 XXXZ= 7.1585 YYYX= -0.0004 YYYZ= 0.0001 ZZZX= -7.1131 ZZZY= 0.0003 XXYY= -366.3980 XXZZ= -244.9381 YYZZ= -180.5194 XXYZ= -0.0001 YYXZ= -0.7814 ZZXY= -0.0002 N-N= 8.384717057711D+02 E-N=-3.094225566758D+03 KE= 6.046336559652D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C10H10O3|SG2613|30-Oct-2 015|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||exo_p rod||0,1|C,1.2338474666,-0.9106745116,0.3545063016|C,0.405860649,1.536 438904,0.2076103763|C,1.9100491163,1.3817676257,0.3215807164|C,2.33225 19098,0.133939248,0.3964895354|H,1.6106896061,-1.9215199577,0.40037902 19|H,0.092066722,2.5667674608,0.1309428856|H,2.5528144502,2.2383399248 ,0.3489890854|H,3.3608216564,-0.1497403791,0.4923364977|C,0.2693241212 ,-0.6220793633,1.5361880447|H,-0.5609229023,-1.3176159926,1.5179318348 |H,0.8029390024,-0.7829630363,2.4629122169|C,-0.229383967,0.8519393525 ,1.4477222109|H,0.0639834577,1.4012874418,2.3318036525|H,-1.3099117783 ,0.8961516453,1.3851121794|C,-0.7982502285,-1.5322400885,-1.0263856846 |C,0.464480092,-0.6945825072,-0.9769589667|C,-0.026798996,0.7573704823 ,-1.0641168173|C,-1.5361299786,0.6485324286,-1.1572829469|O,-1.8910109 157,-0.6890806263,-1.1304633815|H,1.0965971225,-0.9695250825,-1.809540 8172|H,0.3397074906,1.2674232823,-1.9438204665|O,-0.9171998207,-2.7142 630632,-0.9688027983|O,-2.3482198955,1.5150659123,-1.2226629406||Versi on=EM64W-G09RevD.01|State=1-A|HF=-605.7187354|RMSD=3.981e-009|RMSF=3.5 70e-006|Dipole=2.1190795,0.7430782,0.4345052|Quadrupole=-2.5281886,-3. 6294793,6.1576679,0.1858454,-3.2890256,-0.5235348|PG=C01 [X(C10H10O3)] ||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 18:11:55 2015.