Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4768. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.15221 -0.24905 -1.05619 C 0.15499 -1.24627 -1.05619 C 0.82614 1.10543 -0.82991 C -1.19853 -0.92011 -0.82436 C -1.67437 0.40659 -1.09938 C -0.50093 1.57991 -1.10555 C 0.18334 0.5762 1.52736 C -0.65909 -0.27466 1.52987 C -0.09325 -1.58044 1.72933 C 1.48154 -0.13784 1.71673 O 2.61963 0.26679 1.73352 O -0.4894 -2.72163 1.73343 H 2.14683 -0.37585 -1.50858 H 0.27967 -2.23995 -1.51123 H 1.65446 1.84883 -0.83062 H -1.94183 -1.74852 -0.82091 H -1.93921 0.12481 -2.14304 H -2.60019 0.77048 -0.60017 H -0.86806 2.49158 -0.58321 H -0.23114 1.87065 -2.14548 H -0.15348 1.51123 2.02839 H -1.59321 0.05598 2.03671 O 1.3778 -1.60847 1.58678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4103 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.1 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4114 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.436 calculate D2E/DX2 analytically ! ! R7 R(3,7) 2.5 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.113 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.436 calculate D2E/DX2 analytically ! ! R10 R(4,8) 2.5 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.6594 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.113 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.113 calculate D2E/DX2 analytically ! ! R15 R(6,19) 1.113 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.113 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.1974 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.4937 calculate D2E/DX2 analytically ! ! R19 R(7,21) 1.113 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.437 calculate D2E/DX2 analytically ! ! R21 R(8,22) 1.113 calculate D2E/DX2 analytically ! ! R22 R(9,12) 1.208 calculate D2E/DX2 analytically ! ! R23 R(9,23) 1.4782 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.208 calculate D2E/DX2 analytically ! ! R25 R(10,23) 1.48 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.012 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 123.9076 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 112.6714 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.9766 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 123.9598 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 112.6684 calculate D2E/DX2 analytically ! ! A7 A(1,3,6) 119.9866 calculate D2E/DX2 analytically ! ! A8 A(1,3,7) 90.425 calculate D2E/DX2 analytically ! ! A9 A(1,3,15) 117.9652 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 90.7635 calculate D2E/DX2 analytically ! ! A11 A(6,3,15) 117.8358 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 109.4725 calculate D2E/DX2 analytically ! ! A13 A(2,4,5) 119.9866 calculate D2E/DX2 analytically ! ! A14 A(2,4,8) 90.425 calculate D2E/DX2 analytically ! ! A15 A(2,4,16) 117.9653 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 90.7635 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 117.8358 calculate D2E/DX2 analytically ! ! A18 A(8,4,16) 109.4724 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.8109 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 91.4055 calculate D2E/DX2 analytically ! ! A21 A(4,5,18) 119.4575 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 110.108 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 111.0213 calculate D2E/DX2 analytically ! ! A24 A(17,5,18) 107.7843 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 114.7805 calculate D2E/DX2 analytically ! ! A26 A(3,6,19) 119.0385 calculate D2E/DX2 analytically ! ! A27 A(3,6,20) 92.387 calculate D2E/DX2 analytically ! ! A28 A(5,6,19) 110.1306 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 111.0743 calculate D2E/DX2 analytically ! ! A30 A(19,6,20) 107.727 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 109.4697 calculate D2E/DX2 analytically ! ! A32 A(3,7,10) 89.8436 calculate D2E/DX2 analytically ! ! A33 A(3,7,21) 108.9306 calculate D2E/DX2 analytically ! ! A34 A(8,7,10) 105.7558 calculate D2E/DX2 analytically ! ! A35 A(8,7,21) 112.5271 calculate D2E/DX2 analytically ! ! A36 A(10,7,21) 127.4136 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 109.4697 calculate D2E/DX2 analytically ! ! A38 A(4,8,9) 88.9152 calculate D2E/DX2 analytically ! ! A39 A(4,8,22) 108.9306 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 111.6516 calculate D2E/DX2 analytically ! ! A41 A(7,8,22) 112.3557 calculate D2E/DX2 analytically ! ! A42 A(9,8,22) 122.4936 calculate D2E/DX2 analytically ! ! A43 A(8,9,12) 136.8663 calculate D2E/DX2 analytically ! ! A44 A(8,9,23) 113.3099 calculate D2E/DX2 analytically ! ! A45 A(12,9,23) 107.9845 calculate D2E/DX2 analytically ! ! A46 A(7,10,11) 131.3363 calculate D2E/DX2 analytically ! ! A47 A(7,10,23) 113.7639 calculate D2E/DX2 analytically ! ! A48 A(11,10,23) 113.5841 calculate D2E/DX2 analytically ! ! A49 A(9,23,10) 92.4325 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.2636 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) 160.8647 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,4) -161.3401 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) -0.2118 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,6) -24.1595 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,7) 66.9674 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,15) 179.3862 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,6) 138.8812 calculate D2E/DX2 analytically ! ! D9 D(13,1,3,7) -129.9919 calculate D2E/DX2 analytically ! ! D10 D(13,1,3,15) -17.5731 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,5) 24.4147 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,8) -66.7122 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,16) -179.1309 calculate D2E/DX2 analytically ! ! D14 D(14,2,4,5) -138.6832 calculate D2E/DX2 analytically ! ! D15 D(14,2,4,8) 130.19 calculate D2E/DX2 analytically ! ! D16 D(14,2,4,16) 17.7712 calculate D2E/DX2 analytically ! ! D17 D(1,3,6,5) 22.9656 calculate D2E/DX2 analytically ! ! D18 D(1,3,6,19) 156.5854 calculate D2E/DX2 analytically ! ! D19 D(1,3,6,20) -91.5937 calculate D2E/DX2 analytically ! ! D20 D(7,3,6,5) -67.9658 calculate D2E/DX2 analytically ! ! D21 D(7,3,6,19) 65.6541 calculate D2E/DX2 analytically ! ! D22 D(7,3,6,20) 177.4749 calculate D2E/DX2 analytically ! ! D23 D(15,3,6,5) 179.4498 calculate D2E/DX2 analytically ! ! D24 D(15,3,6,19) -46.9303 calculate D2E/DX2 analytically ! ! D25 D(15,3,6,20) 64.8905 calculate D2E/DX2 analytically ! ! D26 D(1,3,7,8) -56.4147 calculate D2E/DX2 analytically ! ! D27 D(1,3,7,10) 50.2662 calculate D2E/DX2 analytically ! ! D28 D(1,3,7,21) -179.8396 calculate D2E/DX2 analytically ! ! D29 D(6,3,7,8) 63.5823 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,10) 170.2632 calculate D2E/DX2 analytically ! ! D31 D(6,3,7,21) -59.8426 calculate D2E/DX2 analytically ! ! D32 D(15,3,7,8) -176.4162 calculate D2E/DX2 analytically ! ! D33 D(15,3,7,10) -69.7352 calculate D2E/DX2 analytically ! ! D34 D(15,3,7,21) 60.159 calculate D2E/DX2 analytically ! ! D35 D(2,4,5,6) -22.7428 calculate D2E/DX2 analytically ! ! D36 D(2,4,5,17) 90.2245 calculate D2E/DX2 analytically ! ! D37 D(2,4,5,18) -158.3835 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) 68.1886 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,17) -178.8441 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,18) -67.4521 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) -179.2271 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,17) -66.2597 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,18) 45.1322 calculate D2E/DX2 analytically ! ! D44 D(2,4,8,7) 57.0121 calculate D2E/DX2 analytically ! ! D45 D(2,4,8,9) -55.6139 calculate D2E/DX2 analytically ! ! D46 D(2,4,8,22) -179.7756 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,7) -62.9849 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,9) -175.6109 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,22) 60.2274 calculate D2E/DX2 analytically ! ! D50 D(16,4,8,7) 177.0136 calculate D2E/DX2 analytically ! ! D51 D(16,4,8,9) 64.3875 calculate D2E/DX2 analytically ! ! D52 D(16,4,8,22) -59.7741 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,3) -0.2256 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,19) -137.8405 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,20) 102.8984 calculate D2E/DX2 analytically ! ! D56 D(17,5,6,3) -101.6471 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,19) 120.738 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,20) 1.4769 calculate D2E/DX2 analytically ! ! D59 D(18,5,6,3) 139.0687 calculate D2E/DX2 analytically ! ! D60 D(18,5,6,19) 1.4538 calculate D2E/DX2 analytically ! ! D61 D(18,5,6,20) -117.8073 calculate D2E/DX2 analytically ! ! D62 D(3,7,8,4) -0.3313 calculate D2E/DX2 analytically ! ! D63 D(3,7,8,9) 96.4877 calculate D2E/DX2 analytically ! ! D64 D(3,7,8,22) -121.4931 calculate D2E/DX2 analytically ! ! D65 D(10,7,8,4) -95.8824 calculate D2E/DX2 analytically ! ! D66 D(10,7,8,9) 0.9366 calculate D2E/DX2 analytically ! ! D67 D(10,7,8,22) 142.9557 calculate D2E/DX2 analytically ! ! D68 D(21,7,8,4) 120.9442 calculate D2E/DX2 analytically ! ! D69 D(21,7,8,9) -142.2367 calculate D2E/DX2 analytically ! ! D70 D(21,7,8,22) -0.2176 calculate D2E/DX2 analytically ! ! D71 D(3,7,10,11) 66.5969 calculate D2E/DX2 analytically ! ! D72 D(3,7,10,23) -99.2231 calculate D2E/DX2 analytically ! ! D73 D(8,7,10,11) 176.8124 calculate D2E/DX2 analytically ! ! D74 D(8,7,10,23) 10.9924 calculate D2E/DX2 analytically ! ! D75 D(21,7,10,11) -47.38 calculate D2E/DX2 analytically ! ! D76 D(21,7,10,23) 146.8001 calculate D2E/DX2 analytically ! ! D77 D(4,8,9,12) -64.1873 calculate D2E/DX2 analytically ! ! D78 D(4,8,9,23) 97.9199 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,12) -174.7454 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,23) -12.6383 calculate D2E/DX2 analytically ! ! D81 D(22,8,9,12) 47.6917 calculate D2E/DX2 analytically ! ! D82 D(22,8,9,23) -150.2012 calculate D2E/DX2 analytically ! ! D83 D(8,9,23,10) 16.4641 calculate D2E/DX2 analytically ! ! D84 D(12,9,23,10) -176.2949 calculate D2E/DX2 analytically ! ! D85 D(7,10,23,9) -16.0213 calculate D2E/DX2 analytically ! ! D86 D(11,10,23,9) 175.5565 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152208 -0.249053 -1.056193 2 6 0 0.154987 -1.246274 -1.056193 3 6 0 0.826135 1.105429 -0.829909 4 6 0 -1.198533 -0.920107 -0.824358 5 6 0 -1.674374 0.406594 -1.099383 6 6 0 -0.500926 1.579913 -1.105546 7 6 0 0.183344 0.576197 1.527364 8 6 0 -0.659092 -0.274657 1.529872 9 6 0 -0.093249 -1.580439 1.729328 10 6 0 1.481541 -0.137843 1.716727 11 8 0 2.619635 0.266786 1.733521 12 8 0 -0.489396 -2.721629 1.733425 13 1 0 2.146828 -0.375853 -1.508579 14 1 0 0.279671 -2.239953 -1.511228 15 1 0 1.654462 1.848828 -0.830624 16 1 0 -1.941830 -1.748520 -0.820914 17 1 0 -1.939206 0.124807 -2.143044 18 1 0 -2.600194 0.770478 -0.600168 19 1 0 -0.868064 2.491585 -0.583212 20 1 0 -0.231137 1.870651 -2.145476 21 1 0 -0.153482 1.511233 2.028388 22 1 0 -1.593208 0.055977 2.036705 23 8 0 1.377802 -1.608473 1.586785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410283 0.000000 3 C 1.411435 2.456044 0.000000 4 C 2.455615 1.411435 2.863932 0.000000 5 C 2.901948 2.465847 2.610275 1.436036 0.000000 6 C 2.465848 2.901722 1.436037 2.610713 1.659426 7 C 2.880017 3.161798 2.500000 3.111126 3.221751 8 C 3.157403 2.880017 3.111126 2.500000 2.899635 9 C 3.329096 2.816454 3.822152 2.859895 3.801297 10 C 2.794622 3.267637 2.908717 3.775161 4.264585 11 O 3.194047 4.018251 3.239002 4.746563 5.146203 12 O 4.073139 3.220849 4.790373 3.207898 4.383464 13 H 1.100000 2.220296 2.097384 3.457717 3.921894 14 H 2.220824 1.100000 3.457513 2.097348 3.315437 15 H 2.168927 3.446587 1.113000 3.975754 3.637777 16 H 3.446277 2.168928 3.975769 1.113001 2.189428 17 H 3.298160 2.728874 3.214507 1.838308 1.113000 18 H 3.915089 3.444745 3.450320 2.207486 1.113000 19 H 3.437486 3.904092 2.202862 3.436132 2.294288 20 H 2.755599 3.324282 1.853134 3.235667 2.306666 21 H 3.783922 4.148932 3.048637 3.891234 3.649149 22 H 4.146851 3.783921 3.895132 3.048637 3.156670 23 O 2.980645 2.934586 3.675596 3.595130 4.537816 6 7 8 9 10 6 C 0.000000 7 C 2.899635 0.000000 8 C 3.226434 1.197355 0.000000 9 C 4.265036 2.183660 1.437021 0.000000 10 C 3.853061 1.493662 2.153124 2.135698 0.000000 11 O 4.418428 2.464497 3.329367 3.282072 1.208000 12 O 5.153945 3.372047 2.461281 1.208000 3.249742 13 H 3.316332 3.738798 4.137102 4.117404 3.301795 14 H 3.919858 4.144034 3.740582 3.327947 4.035226 15 H 2.189428 3.056776 3.928570 4.622523 3.235082 16 H 3.638088 3.928751 3.056776 3.154241 4.555587 17 H 2.293989 4.263902 3.910061 4.616350 5.164138 18 H 2.305974 3.508878 3.065494 4.151883 4.780545 19 H 1.113000 3.037877 3.487246 4.746531 4.210018 20 H 1.113000 3.916268 4.277110 5.190678 4.678025 21 H 3.153882 1.113000 1.921864 3.106686 2.343050 22 H 3.659126 1.919947 1.113001 2.241030 3.097424 23 O 4.576469 2.490591 2.435415 1.478208 1.480000 11 12 13 14 15 11 O 0.000000 12 O 4.312389 0.000000 13 H 3.338823 4.791965 0.000000 14 H 4.720971 3.369161 2.638399 0.000000 15 H 3.163740 5.662116 2.377236 4.367082 0.000000 16 H 5.602995 3.095344 4.367404 2.377626 5.086681 17 H 5.985895 5.023063 4.165199 3.303740 4.196325 18 H 5.739898 4.700631 4.967243 4.264545 4.395230 19 H 4.741416 5.717324 4.262403 4.956406 2.614859 20 H 5.074042 6.016777 3.332737 4.190496 2.298868 21 H 3.053812 4.256403 4.621974 5.175702 3.399497 22 H 4.228996 3.004243 5.171401 4.622424 4.688630 23 O 2.253947 2.178773 3.419360 3.346990 4.227686 16 17 18 19 20 16 H 0.000000 17 H 2.292900 0.000000 18 H 2.612953 1.798406 0.000000 19 H 4.380407 3.030191 2.441879 0.000000 20 H 4.216555 2.442433 3.034928 1.797750 0.000000 21 H 4.684303 4.744663 3.666664 2.879613 4.190029 22 H 3.397607 4.194610 2.911637 3.649929 4.758037 23 O 4.103241 5.283789 5.125097 5.153957 5.350024 21 22 23 21 H 0.000000 22 H 2.047108 0.000000 23 O 3.503200 3.435073 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787505 0.724693 1.359642 2 6 0 0.744684 -0.684774 1.381301 3 6 0 1.377483 1.417810 0.280909 4 6 0 1.285817 -1.444362 0.321891 5 6 0 2.316541 -0.886429 -0.507879 6 6 0 2.371669 0.771941 -0.529430 7 6 0 -0.433798 0.620140 -1.246501 8 6 0 -0.475834 -0.576284 -1.225049 9 6 0 -1.475897 -1.055376 -0.311061 10 6 0 -1.459835 1.079724 -0.263111 11 8 0 -1.764589 2.186274 0.113635 12 8 0 -1.842014 -2.125421 0.113469 13 1 0 0.661976 1.356209 2.251512 14 1 0 0.585284 -1.280765 2.292008 15 1 0 1.374177 2.530396 0.311072 16 1 0 1.211699 -2.553171 0.383686 17 1 0 3.110348 -1.287000 0.161584 18 1 0 2.486675 -1.304808 -1.525122 19 1 0 2.542724 1.136065 -1.567179 20 1 0 3.203125 1.153009 0.104792 21 1 0 -0.248066 1.022050 -2.267649 22 1 0 -0.323577 -1.023370 -2.232870 23 8 0 -1.997693 -0.004743 0.588382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2296545 0.8816641 0.6864672 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9939944971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.122666317019 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0026 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.45D-05 Max=9.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.22D-06 Max=3.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.49D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.81D-07 Max=1.64D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=2.87D-08 Max=2.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.66D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57167 -1.45104 -1.42896 -1.37743 -1.29646 Alpha occ. eigenvalues -- -1.19066 -1.14840 -0.94119 -0.89589 -0.86364 Alpha occ. eigenvalues -- -0.83418 -0.78460 -0.67966 -0.64933 -0.64196 Alpha occ. eigenvalues -- -0.62798 -0.61501 -0.60983 -0.58104 -0.55889 Alpha occ. eigenvalues -- -0.55484 -0.55068 -0.53068 -0.52311 -0.50431 Alpha occ. eigenvalues -- -0.48801 -0.45788 -0.44626 -0.44590 -0.43773 Alpha occ. eigenvalues -- -0.43178 -0.42015 -0.39310 -0.31320 Alpha virt. eigenvalues -- -0.03667 -0.01696 0.03305 0.04346 0.06623 Alpha virt. eigenvalues -- 0.07236 0.08260 0.10001 0.10357 0.12059 Alpha virt. eigenvalues -- 0.13764 0.13853 0.13984 0.14449 0.14496 Alpha virt. eigenvalues -- 0.14726 0.15232 0.15384 0.15971 0.16959 Alpha virt. eigenvalues -- 0.17017 0.17155 0.17324 0.19298 0.19916 Alpha virt. eigenvalues -- 0.20467 0.22111 0.23255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147665 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149515 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154924 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153936 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127887 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126632 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.126424 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.156515 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.709300 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.719619 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.245261 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.242184 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852721 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852390 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860368 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860127 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.910731 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898220 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901088 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909741 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.821676 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.833129 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.239948 Mulliken charges: 1 1 C -0.147665 2 C -0.149515 3 C -0.154924 4 C -0.153936 5 C -0.127887 6 C -0.126632 7 C -0.126424 8 C -0.156515 9 C 0.290700 10 C 0.280381 11 O -0.245261 12 O -0.242184 13 H 0.147279 14 H 0.147610 15 H 0.139632 16 H 0.139873 17 H 0.089269 18 H 0.101780 19 H 0.098912 20 H 0.090259 21 H 0.178324 22 H 0.166871 23 O -0.239948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000386 2 C -0.001905 3 C -0.015292 4 C -0.014063 5 C 0.063162 6 C 0.062539 7 C 0.051900 8 C 0.010356 9 C 0.290700 10 C 0.280381 11 O -0.245261 12 O -0.242184 23 O -0.239948 APT charges: 1 1 C -0.147665 2 C -0.149515 3 C -0.154924 4 C -0.153936 5 C -0.127887 6 C -0.126632 7 C -0.126424 8 C -0.156515 9 C 0.290700 10 C 0.280381 11 O -0.245261 12 O -0.242184 13 H 0.147279 14 H 0.147610 15 H 0.139632 16 H 0.139873 17 H 0.089269 18 H 0.101780 19 H 0.098912 20 H 0.090259 21 H 0.178324 22 H 0.166871 23 O -0.239948 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000386 2 C -0.001905 3 C -0.015292 4 C -0.014063 5 C 0.063162 6 C 0.062539 7 C 0.051900 8 C 0.010356 9 C 0.290700 10 C 0.280381 11 O -0.245261 12 O -0.242184 23 O -0.239948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7250 Y= -0.1075 Z= -3.3988 Tot= 5.8215 N-N= 4.689939944971D+02 E-N=-8.401710088766D+02 KE=-4.708073036588D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.549 2.422 116.832 -17.646 -0.311 73.333 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007272466 0.065182706 -0.011507859 2 6 -0.065158500 0.007379993 -0.011392032 3 6 0.040236559 -0.064309923 0.003172977 4 6 0.063855946 -0.040506441 0.003803260 5 6 0.034056401 0.062832488 -0.006680537 6 6 -0.063886741 -0.032731684 -0.002564584 7 6 0.205242888 0.205616544 0.041176284 8 6 -0.242608568 -0.173312603 0.044084883 9 6 0.039780152 -0.095121164 -0.045788738 10 6 0.063265166 -0.019487381 -0.043892735 11 8 0.027630622 0.010245615 0.013021284 12 8 -0.028245139 -0.031196565 0.015241339 13 1 0.005301211 -0.014566914 0.014163988 14 1 0.014659747 -0.005295555 0.014199127 15 1 -0.006087059 -0.004109334 0.007221966 16 1 0.004093206 0.006001189 0.007109582 17 1 -0.009259794 0.021972534 -0.021875814 18 1 0.006698892 -0.000068974 0.006290667 19 1 0.000436826 -0.005566800 0.005812704 20 1 -0.021949499 0.007786446 -0.020471592 21 1 0.028825165 0.021716117 -0.022169963 22 1 -0.024905419 -0.022367734 -0.021809775 23 8 -0.064709596 0.099907444 0.032855566 ------------------------------------------------------------------- Cartesian Forces: Max 0.242608568 RMS 0.060382845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.307854096 RMS 0.031671474 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00593 -0.00004 0.00117 0.00136 0.00358 Eigenvalues --- 0.00821 0.00957 0.00959 0.01193 0.01420 Eigenvalues --- 0.01517 0.01753 0.02039 0.02136 0.02220 Eigenvalues --- 0.02431 0.02693 0.02767 0.03395 0.03799 Eigenvalues --- 0.03900 0.04082 0.04466 0.04600 0.04975 Eigenvalues --- 0.05076 0.05574 0.06854 0.06965 0.08043 Eigenvalues --- 0.08148 0.08982 0.09291 0.10497 0.10692 Eigenvalues --- 0.11538 0.12841 0.15492 0.16620 0.16711 Eigenvalues --- 0.26682 0.28037 0.32843 0.32931 0.33303 Eigenvalues --- 0.33317 0.33928 0.34209 0.34767 0.35193 Eigenvalues --- 0.35616 0.35782 0.35882 0.41162 0.45769 Eigenvalues --- 0.49153 0.50498 0.51038 0.54265 0.64113 Eigenvalues --- 1.16637 1.24915 1.28729 Eigenvectors required to have negative eigenvalues: R10 R7 D65 D63 A38 1 -0.57966 -0.57016 -0.14815 0.14798 0.11794 A32 D5 D11 D17 D77 1 0.11597 -0.10694 0.10196 0.10017 0.09917 RFO step: Lambda0=9.219314099D-03 Lambda=-1.76932815D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.03644560 RMS(Int)= 0.00080059 Iteration 2 RMS(Cart)= 0.00083571 RMS(Int)= 0.00013461 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00013461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66505 0.01710 0.00000 -0.00281 -0.00277 2.66228 R2 2.66723 -0.04104 0.00000 -0.01564 -0.01554 2.65168 R3 2.07870 0.00065 0.00000 0.00098 0.00098 2.07968 R4 2.66723 -0.04018 0.00000 -0.01524 -0.01529 2.65194 R5 2.07870 0.00057 0.00000 0.00099 0.00099 2.07969 R6 2.71372 0.05210 0.00000 0.02555 0.02550 2.73921 R7 4.72432 -0.00810 0.00000 -0.16592 -0.16576 4.55856 R8 2.10326 -0.00728 0.00000 -0.00593 -0.00593 2.09733 R9 2.71371 0.05155 0.00000 0.02501 0.02504 2.73875 R10 4.72432 -0.00702 0.00000 -0.16814 -0.16831 4.55601 R11 2.10327 -0.00718 0.00000 -0.00588 -0.00588 2.09739 R12 3.13586 -0.04841 0.00000 -0.06174 -0.06178 3.07408 R13 2.10326 0.01715 0.00000 0.00963 0.00963 2.11290 R14 2.10327 -0.00277 0.00000 -0.00063 -0.00063 2.10264 R15 2.10327 -0.00198 0.00000 -0.00009 -0.00009 2.10318 R16 2.10327 0.01584 0.00000 0.00887 0.00887 2.11213 R17 2.26267 0.30785 0.00000 0.08125 0.08109 2.34376 R18 2.82261 0.01589 0.00000 0.00083 0.00060 2.82321 R19 2.10327 -0.00046 0.00000 -0.00655 -0.00655 2.09672 R20 2.71558 0.04215 0.00000 0.01941 0.01954 2.73511 R21 2.10327 0.00433 0.00000 -0.00473 -0.00473 2.09854 R22 2.28279 0.03879 0.00000 0.00732 0.00732 2.29011 R23 2.79341 -0.00134 0.00000 -0.02296 -0.02270 2.77070 R24 2.28279 0.02964 0.00000 0.00748 0.00748 2.29027 R25 2.79679 -0.01289 0.00000 -0.03283 -0.03284 2.76395 A1 2.11206 0.00799 0.00000 -0.00279 -0.00285 2.10920 A2 2.16260 -0.01807 0.00000 -0.00832 -0.00845 2.15414 A3 1.96649 0.01035 0.00000 0.01748 0.01743 1.98392 A4 2.11144 0.00892 0.00000 -0.00218 -0.00239 2.10905 A5 2.16351 -0.01843 0.00000 -0.00856 -0.00861 2.15490 A6 1.96644 0.00983 0.00000 0.01695 0.01696 1.98340 A7 2.09416 -0.00957 0.00000 -0.00885 -0.00894 2.08522 A8 1.57821 0.01751 0.00000 0.02756 0.02771 1.60592 A9 2.05888 0.00124 0.00000 -0.00021 -0.00011 2.05877 A10 1.58412 0.00612 0.00000 -0.00475 -0.00460 1.57953 A11 2.05662 0.00836 0.00000 0.00579 0.00573 2.06235 A12 1.91066 -0.02552 0.00000 -0.01633 -0.01646 1.89419 A13 2.09416 -0.00974 0.00000 -0.00843 -0.00847 2.08570 A14 1.57821 0.01748 0.00000 0.02345 0.02341 1.60162 A15 2.05888 0.00088 0.00000 -0.00095 -0.00083 2.05805 A16 1.58412 0.00616 0.00000 -0.00651 -0.00643 1.57769 A17 2.05662 0.00887 0.00000 0.00681 0.00671 2.06333 A18 1.91065 -0.02551 0.00000 -0.01211 -0.01207 1.89859 A19 2.00383 0.00342 0.00000 0.00171 0.00163 2.00546 A20 1.59533 0.02097 0.00000 0.02765 0.02772 1.62305 A21 2.08493 -0.00845 0.00000 -0.01513 -0.01506 2.06987 A22 1.92175 -0.02471 0.00000 -0.01450 -0.01456 1.90719 A23 1.93769 0.00756 0.00000 0.00383 0.00374 1.94143 A24 1.88119 -0.00108 0.00000 -0.00124 -0.00114 1.88005 A25 2.00330 0.00424 0.00000 0.00254 0.00240 2.00569 A26 2.07761 -0.00881 0.00000 -0.01557 -0.01551 2.06210 A27 1.61246 0.02005 0.00000 0.02675 0.02691 1.63937 A28 1.92214 0.00808 0.00000 0.00445 0.00446 1.92661 A29 1.93861 -0.02553 0.00000 -0.01613 -0.01624 1.92237 A30 1.88019 -0.00068 0.00000 -0.00081 -0.00073 1.87946 A31 1.91061 -0.03223 0.00000 -0.00759 -0.00771 1.90289 A32 1.56807 0.01681 0.00000 0.04016 0.04021 1.60828 A33 1.90120 -0.00985 0.00000 -0.03258 -0.03244 1.86876 A34 1.84579 -0.00928 0.00000 0.00605 0.00589 1.85167 A35 1.96397 0.02992 0.00000 0.01619 0.01605 1.98002 A36 2.22379 -0.00697 0.00000 -0.02112 -0.02087 2.20291 A37 1.91061 -0.03261 0.00000 0.00759 0.00764 1.91825 A38 1.55186 0.02314 0.00000 0.04385 0.04399 1.59586 A39 1.90120 -0.01103 0.00000 -0.04561 -0.04559 1.85561 A40 1.94869 -0.02186 0.00000 -0.01070 -0.01121 1.93748 A41 1.96098 0.03383 0.00000 0.01915 0.01916 1.98014 A42 2.13792 -0.00190 0.00000 -0.01217 -0.01168 2.12624 A43 2.38877 0.01308 0.00000 0.00441 0.00423 2.39300 A44 1.97763 -0.05461 0.00000 -0.02790 -0.02758 1.95005 A45 1.88469 0.04383 0.00000 0.02641 0.02623 1.91091 A46 2.29225 0.02185 0.00000 0.01400 0.01407 2.30632 A47 1.98555 -0.03849 0.00000 -0.02305 -0.02320 1.96235 A48 1.98242 0.01838 0.00000 0.01061 0.01069 1.99311 A49 1.61325 0.13212 0.00000 0.06040 0.06082 1.67407 D1 -0.00460 0.00012 0.00000 0.00102 0.00104 -0.00357 D2 2.80762 0.00327 0.00000 0.02792 0.02772 2.83534 D3 -2.81592 -0.00293 0.00000 -0.02653 -0.02629 -2.84221 D4 -0.00370 0.00021 0.00000 0.00037 0.00039 -0.00331 D5 -0.42166 0.00819 0.00000 -0.02482 -0.02481 -0.44647 D6 1.16880 0.02519 0.00000 -0.01456 -0.01458 1.15423 D7 3.13088 0.00610 0.00000 -0.01755 -0.01751 3.11337 D8 2.42393 0.00589 0.00000 -0.00425 -0.00415 2.41978 D9 -2.26879 0.02288 0.00000 0.00601 0.00608 -2.26270 D10 -0.30671 0.00380 0.00000 0.00302 0.00315 -0.30356 D11 0.42612 -0.00793 0.00000 0.02348 0.02344 0.44956 D12 -1.16435 -0.02495 0.00000 0.01763 0.01774 -1.14661 D13 -3.12642 -0.00578 0.00000 0.01829 0.01828 -3.10814 D14 -2.42048 -0.00571 0.00000 0.00347 0.00334 -2.41714 D15 2.27224 -0.02272 0.00000 -0.00238 -0.00236 2.26988 D16 0.31017 -0.00356 0.00000 -0.00172 -0.00182 0.30835 D17 0.40082 -0.00926 0.00000 0.02398 0.02403 0.42485 D18 2.73293 -0.00121 0.00000 0.01614 0.01622 2.74915 D19 -1.59861 0.00797 0.00000 0.02748 0.02745 -1.57117 D20 -1.18623 -0.03279 0.00000 -0.00491 -0.00501 -1.19124 D21 1.14588 -0.02474 0.00000 -0.01274 -0.01281 1.13307 D22 3.09752 -0.01556 0.00000 -0.00141 -0.00159 3.09593 D23 3.13199 -0.00880 0.00000 0.01533 0.01536 -3.13584 D24 -0.81909 -0.00075 0.00000 0.00750 0.00756 -0.81153 D25 1.13255 0.00842 0.00000 0.01883 0.01878 1.15133 D26 -0.98462 0.00662 0.00000 0.00916 0.00933 -0.97529 D27 0.87731 -0.00040 0.00000 0.02961 0.02956 0.90687 D28 -3.13879 -0.00334 0.00000 0.01513 0.01488 -3.12391 D29 1.10972 -0.00251 0.00000 0.00077 0.00093 1.11065 D30 2.97165 -0.00953 0.00000 0.02122 0.02116 2.99281 D31 -1.04445 -0.01247 0.00000 0.00674 0.00648 -1.03797 D32 -3.07904 0.00349 0.00000 0.00148 0.00177 -3.07728 D33 -1.21711 -0.00353 0.00000 0.02194 0.02199 -1.19511 D34 1.04997 -0.00647 0.00000 0.00746 0.00731 1.05729 D35 -0.39694 0.00859 0.00000 -0.02322 -0.02325 -0.42019 D36 1.57471 -0.00766 0.00000 -0.02497 -0.02488 1.54983 D37 -2.76431 0.00190 0.00000 -0.01314 -0.01319 -2.77750 D38 1.19011 0.03211 0.00000 -0.00010 -0.00019 1.18993 D39 -3.12142 0.01586 0.00000 -0.00185 -0.00182 -3.12323 D40 -1.17726 0.02542 0.00000 0.00999 0.00988 -1.16738 D41 -3.12810 0.00828 0.00000 -0.01625 -0.01633 3.13875 D42 -1.15645 -0.00798 0.00000 -0.01800 -0.01796 -1.17441 D43 0.78771 0.00159 0.00000 -0.00617 -0.00626 0.78144 D44 0.99505 -0.01111 0.00000 -0.00722 -0.00724 0.98781 D45 -0.97065 0.00770 0.00000 -0.01321 -0.01352 -0.98416 D46 -3.13768 0.00277 0.00000 -0.00813 -0.00801 3.13750 D47 -1.09929 -0.00181 0.00000 0.00085 0.00088 -1.09841 D48 -3.06499 0.01699 0.00000 -0.00513 -0.00540 -3.07039 D49 1.05117 0.01206 0.00000 -0.00005 0.00011 1.05127 D50 3.08947 -0.00838 0.00000 -0.00116 -0.00118 3.08829 D51 1.12377 0.01043 0.00000 -0.00714 -0.00746 1.11631 D52 -1.04326 0.00550 0.00000 -0.00206 -0.00196 -1.04522 D53 -0.00394 0.00061 0.00000 -0.00015 -0.00019 -0.00412 D54 -2.40577 0.00078 0.00000 0.01604 0.01603 -2.38974 D55 1.79592 0.01263 0.00000 0.02442 0.02435 1.82026 D56 -1.77408 -0.01260 0.00000 -0.02612 -0.02610 -1.80017 D57 2.10728 -0.01244 0.00000 -0.00993 -0.00988 2.09740 D58 0.02578 -0.00059 0.00000 -0.00154 -0.00157 0.02421 D59 2.42721 -0.00011 0.00000 -0.01765 -0.01769 2.40951 D60 0.02537 0.00006 0.00000 -0.00146 -0.00148 0.02390 D61 -2.05613 0.01191 0.00000 0.00693 0.00684 -2.04929 D62 -0.00578 0.00207 0.00000 -0.00130 -0.00142 -0.00720 D63 1.68403 0.00542 0.00000 0.04813 0.04799 1.73202 D64 -2.12046 0.01631 0.00000 0.03857 0.03854 -2.08192 D65 -1.67346 -0.00275 0.00000 -0.04567 -0.04576 -1.71922 D66 0.01635 0.00061 0.00000 0.00375 0.00365 0.02000 D67 2.49505 0.01149 0.00000 -0.00580 -0.00580 2.48924 D68 2.11088 -0.01310 0.00000 -0.03724 -0.03742 2.07346 D69 -2.48250 -0.00975 0.00000 0.01218 0.01199 -2.47050 D70 -0.00380 0.00114 0.00000 0.00263 0.00254 -0.00126 D71 1.16233 0.01591 0.00000 -0.01229 -0.01248 1.14986 D72 -1.73177 0.00575 0.00000 -0.02104 -0.02130 -1.75306 D73 3.08596 -0.01364 0.00000 -0.00757 -0.00733 3.07863 D74 0.19185 -0.02380 0.00000 -0.01632 -0.01614 0.17571 D75 -0.82694 0.01705 0.00000 0.00372 0.00363 -0.82331 D76 2.56214 0.00689 0.00000 -0.00503 -0.00519 2.55695 D77 -1.12028 -0.01743 0.00000 0.01952 0.01947 -1.10081 D78 1.70902 -0.00238 0.00000 0.03635 0.03625 1.74528 D79 -3.04988 0.01107 0.00000 -0.00560 -0.00557 -3.05545 D80 -0.22058 0.02613 0.00000 0.01122 0.01121 -0.20937 D81 0.83238 -0.01551 0.00000 -0.00871 -0.00871 0.82367 D82 -2.62150 -0.00045 0.00000 0.00811 0.00807 -2.61343 D83 0.28735 -0.01418 0.00000 -0.00902 -0.00891 0.27844 D84 -3.07693 -0.00369 0.00000 0.00191 0.00193 -3.07499 D85 -0.27963 0.01208 0.00000 0.01065 0.01067 -0.26896 D86 3.06404 0.00155 0.00000 0.00199 0.00198 3.06602 Item Value Threshold Converged? Maximum Force 0.307854 0.000450 NO RMS Force 0.031671 0.000300 NO Maximum Displacement 0.212420 0.001800 NO RMS Displacement 0.036417 0.001200 NO Predicted change in Energy=-5.157651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146974 -0.253015 -1.068678 2 6 0 0.148082 -1.246483 -1.070475 3 6 0 0.827451 1.088120 -0.807416 4 6 0 -1.191183 -0.920564 -0.806807 5 6 0 -1.665869 0.421584 -1.078357 6 6 0 -0.512337 1.568586 -1.081743 7 6 0 0.203911 0.584951 1.467916 8 6 0 -0.670055 -0.295056 1.462503 9 6 0 -0.096912 -1.597239 1.728348 10 6 0 1.497026 -0.117209 1.726368 11 8 0 2.642029 0.277556 1.770730 12 8 0 -0.480384 -2.746404 1.760072 13 1 0 2.139048 -0.390054 -1.524919 14 1 0 0.278705 -2.237600 -1.530666 15 1 0 1.655720 1.826695 -0.791037 16 1 0 -1.932977 -1.745953 -0.788584 17 1 0 -1.942654 0.173403 -2.132842 18 1 0 -2.585182 0.776079 -0.561418 19 1 0 -0.865730 2.475435 -0.541924 20 1 0 -0.272289 1.869965 -2.130926 21 1 0 -0.129923 1.535848 1.932046 22 1 0 -1.626544 0.029105 1.924298 23 8 0 1.367013 -1.572078 1.650803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408818 0.000000 3 C 1.403209 2.445632 0.000000 4 C 2.445644 1.403344 2.847753 0.000000 5 C 2.892622 2.464331 2.595058 1.449285 0.000000 6 C 2.464085 2.891521 1.449529 2.594666 1.626734 7 C 2.832996 3.130607 2.412285 3.063858 3.163269 8 C 3.116126 2.826755 3.050940 2.410934 2.821558 9 C 3.343284 2.831336 3.807322 2.842944 3.796691 10 C 2.820153 3.304125 2.884651 3.780056 4.261535 11 O 3.252527 4.076140 3.255233 4.772075 5.166820 12 O 4.106959 3.264465 4.796457 3.229210 4.415677 13 H 1.100521 2.214483 2.102403 3.447834 3.916065 14 H 2.214927 1.100523 3.447409 2.102171 3.325238 15 H 2.158958 3.434455 1.109861 3.956329 3.617989 16 H 3.434155 2.158643 3.956298 1.109891 2.203073 17 H 3.295464 2.741510 3.204208 1.876124 1.118097 18 H 3.904527 3.438114 3.435687 2.209535 1.112667 19 H 3.431165 3.893567 2.204993 3.421826 2.268544 20 H 2.765814 3.318662 1.890077 3.222532 2.268871 21 H 3.719521 4.102900 2.936269 3.829040 3.558545 22 H 4.090220 3.707437 3.821762 2.924097 3.028452 23 O 3.030499 2.999527 3.662051 3.606755 4.541076 6 7 8 9 10 6 C 0.000000 7 C 2.825121 0.000000 8 C 3.157725 1.240266 0.000000 9 C 4.253427 2.218169 1.447358 0.000000 10 C 3.842516 1.493979 2.190318 2.175116 0.000000 11 O 4.444478 2.476007 3.375321 3.319405 1.211957 12 O 5.166824 3.413435 2.476616 1.211873 3.289977 13 H 3.326036 3.694923 4.101802 4.128021 3.325283 14 H 3.913353 4.118724 3.692247 3.342503 4.072915 15 H 2.202635 2.958471 3.871628 4.598081 3.184537 16 H 3.618057 3.884740 2.960991 3.119006 4.554417 17 H 2.257688 4.212193 3.842586 4.631493 5.177775 18 H 2.279362 3.454528 2.985179 4.131241 4.764068 19 H 1.112954 2.959310 3.425148 4.725663 4.177268 20 H 1.117693 3.850934 4.214056 5.190979 4.685943 21 H 3.038130 1.109534 1.965814 3.139875 2.328490 22 H 3.556366 1.966676 1.110498 2.241241 3.133253 23 O 4.567552 2.457443 2.411615 1.466193 1.462619 11 12 13 14 15 11 O 0.000000 12 O 4.346712 0.000000 13 H 3.399999 4.817154 0.000000 14 H 4.776037 3.415268 2.621895 0.000000 15 H 3.152029 5.655469 2.384568 4.354505 0.000000 16 H 5.619196 3.099448 4.354543 2.384101 5.063850 17 H 6.022295 5.081170 4.165014 3.333164 4.181162 18 H 5.745535 4.714592 4.960499 4.268905 4.375131 19 H 4.741668 5.719727 4.266849 4.949752 2.615460 20 H 5.123665 6.041029 3.359982 4.187600 2.348275 21 H 3.048449 4.300009 4.561571 5.137729 3.269295 22 H 4.278554 3.007341 5.123717 4.550242 4.623595 23 O 2.249710 2.191770 3.475403 3.427693 4.194948 16 17 18 19 20 16 H 0.000000 17 H 2.343299 0.000000 18 H 2.614885 1.801509 0.000000 19 H 4.361190 2.998356 2.417582 0.000000 20 H 4.199361 2.380850 3.001569 1.801026 0.000000 21 H 4.628505 4.654628 3.580908 2.746773 4.079172 22 H 3.256449 4.071993 2.766900 3.556068 4.654848 23 O 4.107405 5.321331 5.101725 5.116205 5.369958 21 22 23 21 H 0.000000 22 H 2.123726 0.000000 23 O 3.461086 3.405872 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792130 0.716791 1.375860 2 6 0 0.766251 -0.691731 1.388689 3 6 0 1.343032 1.416466 0.291444 4 6 0 1.286973 -1.430635 0.315263 5 6 0 2.319075 -0.847523 -0.518506 6 6 0 2.353083 0.778817 -0.529735 7 6 0 -0.388287 0.640512 -1.198370 8 6 0 -0.412905 -0.599354 -1.178723 9 6 0 -1.464530 -1.083787 -0.310244 10 6 0 -1.467854 1.090936 -0.269055 11 8 0 -1.813103 2.191182 0.103909 12 8 0 -1.852616 -2.155350 0.101799 13 1 0 0.657146 1.333796 2.277098 14 1 0 0.612052 -1.287602 2.300999 15 1 0 1.313755 2.525601 0.318877 16 1 0 1.212275 -2.537054 0.361272 17 1 0 3.143376 -1.229416 0.133282 18 1 0 2.475581 -1.260959 -1.539587 19 1 0 2.502439 1.156330 -1.566000 20 1 0 3.203712 1.150326 0.092878 21 1 0 -0.168275 1.061876 -2.200923 22 1 0 -0.211510 -1.061160 -2.168359 23 8 0 -2.022075 -0.010168 0.518132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2323318 0.8841321 0.6822648 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1658848451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001706 0.003313 -0.004035 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.708474395769E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005081721 0.050629221 -0.012590413 2 6 -0.050625791 0.005461174 -0.012527606 3 6 0.026916105 -0.049078273 0.002350883 4 6 0.048835189 -0.027571279 0.002913219 5 6 0.030891193 0.048053506 -0.008408258 6 6 -0.049334583 -0.029172383 -0.004294393 7 6 0.145583050 0.143625844 0.040236307 8 6 -0.177606139 -0.120668712 0.039474543 9 6 0.037823857 -0.075102646 -0.039337944 10 6 0.050479366 -0.017831480 -0.037915765 11 8 0.018707325 0.007665639 0.012041634 12 8 -0.021534531 -0.020494525 0.013446037 13 1 0.005128046 -0.013555534 0.013755973 14 1 0.013591932 -0.005227231 0.013792185 15 1 -0.005634590 -0.002168168 0.006849935 16 1 0.002123033 0.005605775 0.006747840 17 1 -0.008611199 0.019265939 -0.016208799 18 1 0.005456688 -0.000679156 0.006159293 19 1 0.001010059 -0.004490426 0.005612918 20 1 -0.019075335 0.007351890 -0.015198430 21 1 0.025228110 0.017499084 -0.020747858 22 1 -0.019352988 -0.019536557 -0.021290247 23 8 -0.054917077 0.080418299 0.025138946 ------------------------------------------------------------------- Cartesian Forces: Max 0.177606139 RMS 0.044917693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.219762916 RMS 0.023366472 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00413 -0.00004 0.00118 0.00139 0.00359 Eigenvalues --- 0.00824 0.00957 0.00960 0.01194 0.01420 Eigenvalues --- 0.01542 0.01753 0.02039 0.02135 0.02229 Eigenvalues --- 0.02431 0.02692 0.02762 0.03478 0.03815 Eigenvalues --- 0.03898 0.04079 0.04466 0.04599 0.04976 Eigenvalues --- 0.05072 0.05572 0.06854 0.06969 0.08041 Eigenvalues --- 0.08147 0.08991 0.09304 0.10493 0.10700 Eigenvalues --- 0.11542 0.12836 0.15536 0.16623 0.16783 Eigenvalues --- 0.26737 0.28117 0.32843 0.32925 0.33297 Eigenvalues --- 0.33315 0.33926 0.34208 0.34772 0.35193 Eigenvalues --- 0.35617 0.35781 0.35881 0.41152 0.45853 Eigenvalues --- 0.49078 0.50493 0.51035 0.54262 0.64115 Eigenvalues --- 1.15047 1.24860 1.28589 Eigenvectors required to have negative eigenvalues: R7 R10 D65 D63 D5 1 0.58496 0.54863 0.14253 -0.13421 0.12607 D11 D17 A38 D35 D19 1 -0.12097 -0.11753 -0.11659 0.11136 -0.10660 RFO step: Lambda0=9.114665236D-03 Lambda=-1.21371035D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03502837 RMS(Int)= 0.00073261 Iteration 2 RMS(Cart)= 0.00078941 RMS(Int)= 0.00012225 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00012225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66228 0.01145 0.00000 -0.00666 -0.00655 2.65573 R2 2.65168 -0.03005 0.00000 -0.00670 -0.00661 2.64507 R3 2.07968 0.00061 0.00000 0.00061 0.00061 2.08029 R4 2.65194 -0.02948 0.00000 -0.00681 -0.00678 2.64515 R5 2.07969 0.00055 0.00000 0.00059 0.00059 2.08027 R6 2.73921 0.03925 0.00000 0.02090 0.02086 2.76007 R7 4.55856 -0.00571 0.00000 -0.18150 -0.18144 4.37711 R8 2.09733 -0.00555 0.00000 -0.00496 -0.00496 2.09237 R9 2.73875 0.03881 0.00000 0.02043 0.02041 2.75916 R10 4.55601 -0.00543 0.00000 -0.16984 -0.16991 4.38609 R11 2.09739 -0.00548 0.00000 -0.00490 -0.00490 2.09249 R12 3.07408 -0.04065 0.00000 -0.05399 -0.05407 3.02001 R13 2.11290 0.01314 0.00000 0.00772 0.00772 2.12062 R14 2.10264 -0.00186 0.00000 0.00027 0.00027 2.10291 R15 2.10318 -0.00126 0.00000 0.00068 0.00068 2.10386 R16 2.11213 0.01215 0.00000 0.00711 0.00711 2.11925 R17 2.34376 0.21976 0.00000 0.06746 0.06743 2.41119 R18 2.82321 0.01001 0.00000 -0.00046 -0.00055 2.82267 R19 2.09672 -0.00127 0.00000 -0.00606 -0.00606 2.09066 R20 2.73511 0.03124 0.00000 0.01669 0.01677 2.75188 R21 2.09854 0.00211 0.00000 -0.00511 -0.00511 2.09343 R22 2.29011 0.02660 0.00000 0.00539 0.00539 2.29550 R23 2.77070 -0.00312 0.00000 -0.02269 -0.02262 2.74808 R24 2.29027 0.02061 0.00000 0.00557 0.00557 2.29584 R25 2.76395 -0.01250 0.00000 -0.02800 -0.02807 2.73588 A1 2.10920 0.00540 0.00000 -0.00476 -0.00496 2.10425 A2 2.15414 -0.01475 0.00000 -0.00604 -0.00619 2.14795 A3 1.98392 0.01008 0.00000 0.01829 0.01823 2.00215 A4 2.10905 0.00601 0.00000 -0.00461 -0.00486 2.10419 A5 2.15490 -0.01496 0.00000 -0.00626 -0.00637 2.14853 A6 1.98340 0.00970 0.00000 0.01816 0.01813 2.00153 A7 2.08522 -0.00649 0.00000 -0.00883 -0.00903 2.07619 A8 1.60592 0.01410 0.00000 0.02675 0.02686 1.63278 A9 2.05877 0.00081 0.00000 0.00009 0.00026 2.05903 A10 1.57953 0.00402 0.00000 0.00198 0.00216 1.58168 A11 2.06235 0.00612 0.00000 0.00403 0.00397 2.06632 A12 1.89419 -0.02016 0.00000 -0.01856 -0.01868 1.87552 A13 2.08570 -0.00656 0.00000 -0.00833 -0.00849 2.07720 A14 1.60162 0.01384 0.00000 0.02358 0.02361 1.62524 A15 2.05805 0.00050 0.00000 -0.00039 -0.00022 2.05783 A16 1.57769 0.00381 0.00000 0.00085 0.00099 1.57868 A17 2.06333 0.00653 0.00000 0.00474 0.00467 2.06800 A18 1.89859 -0.01982 0.00000 -0.01596 -0.01600 1.88259 A19 2.00546 0.00263 0.00000 0.00017 0.00003 2.00549 A20 1.62305 0.01822 0.00000 0.03014 0.03023 1.65328 A21 2.06987 -0.00781 0.00000 -0.01706 -0.01699 2.05288 A22 1.90719 -0.01931 0.00000 -0.01161 -0.01166 1.89553 A23 1.94143 0.00611 0.00000 0.00361 0.00350 1.94493 A24 1.88005 -0.00114 0.00000 -0.00176 -0.00163 1.87842 A25 2.00569 0.00327 0.00000 0.00049 0.00035 2.00604 A26 2.06210 -0.00816 0.00000 -0.01744 -0.01738 2.04472 A27 1.63937 0.01750 0.00000 0.02933 0.02947 1.66884 A28 1.92661 0.00670 0.00000 0.00455 0.00448 1.93109 A29 1.92237 -0.02018 0.00000 -0.01333 -0.01340 1.90896 A30 1.87946 -0.00081 0.00000 -0.00129 -0.00117 1.87829 A31 1.90289 -0.02423 0.00000 0.00210 0.00194 1.90483 A32 1.60828 0.01388 0.00000 0.04060 0.04055 1.64883 A33 1.86876 -0.00956 0.00000 -0.03707 -0.03691 1.83185 A34 1.85167 -0.00613 0.00000 0.00470 0.00440 1.85608 A35 1.98002 0.02340 0.00000 0.01558 0.01556 1.99558 A36 2.20291 -0.00575 0.00000 -0.02228 -0.02203 2.18088 A37 1.91825 -0.02444 0.00000 0.00131 0.00142 1.91967 A38 1.59586 0.01851 0.00000 0.04627 0.04633 1.64219 A39 1.85561 -0.01040 0.00000 -0.03900 -0.03889 1.81672 A40 1.93748 -0.01665 0.00000 -0.01161 -0.01190 1.92558 A41 1.98014 0.02641 0.00000 0.01821 0.01807 1.99820 A42 2.12624 -0.00077 0.00000 -0.01240 -0.01198 2.11426 A43 2.39300 0.00916 0.00000 -0.00013 -0.00027 2.39272 A44 1.95005 -0.04043 0.00000 -0.01967 -0.01945 1.93060 A45 1.91091 0.03335 0.00000 0.02306 0.02291 1.93382 A46 2.30632 0.01719 0.00000 0.01209 0.01207 2.31839 A47 1.96235 -0.03000 0.00000 -0.01826 -0.01825 1.94410 A48 1.99311 0.01443 0.00000 0.00839 0.00836 2.00147 A49 1.67407 0.09976 0.00000 0.05009 0.05033 1.72440 D1 -0.00357 0.00017 0.00000 0.00129 0.00130 -0.00227 D2 2.83534 0.00498 0.00000 0.03436 0.03407 2.86941 D3 -2.84221 -0.00457 0.00000 -0.03261 -0.03230 -2.87451 D4 -0.00331 0.00024 0.00000 0.00047 0.00047 -0.00283 D5 -0.44647 0.00620 0.00000 -0.03373 -0.03367 -0.48014 D6 1.15423 0.01847 0.00000 -0.01676 -0.01674 1.13748 D7 3.11337 0.00357 0.00000 -0.02256 -0.02248 3.09089 D8 2.41978 0.00648 0.00000 -0.00649 -0.00635 2.41343 D9 -2.26270 0.01876 0.00000 0.01048 0.01057 -2.25213 D10 -0.30356 0.00386 0.00000 0.00469 0.00483 -0.29873 D11 0.44956 -0.00604 0.00000 0.03213 0.03207 0.48162 D12 -1.14661 -0.01797 0.00000 0.01817 0.01817 -1.12844 D13 -3.10814 -0.00323 0.00000 0.02296 0.02289 -3.08525 D14 -2.41714 -0.00640 0.00000 0.00567 0.00554 -2.41160 D15 2.26988 -0.01833 0.00000 -0.00829 -0.00835 2.26153 D16 0.30835 -0.00359 0.00000 -0.00350 -0.00363 0.30472 D17 0.42485 -0.00693 0.00000 0.03231 0.03236 0.45721 D18 2.74915 -0.00163 0.00000 0.02034 0.02042 2.76958 D19 -1.57117 0.00564 0.00000 0.03149 0.03143 -1.53974 D20 -1.19124 -0.02519 0.00000 0.00076 0.00074 -1.19049 D21 1.13307 -0.01989 0.00000 -0.01122 -0.01119 1.12188 D22 3.09593 -0.01262 0.00000 -0.00007 -0.00018 3.09575 D23 -3.13584 -0.00557 0.00000 0.02017 0.02023 -3.11561 D24 -0.81153 -0.00026 0.00000 0.00820 0.00829 -0.80324 D25 1.15133 0.00701 0.00000 0.01935 0.01930 1.17063 D26 -0.97529 0.00394 0.00000 0.00731 0.00736 -0.96794 D27 0.90687 -0.00106 0.00000 0.02784 0.02799 0.93486 D28 -3.12391 -0.00425 0.00000 0.00987 0.00970 -3.11422 D29 1.11065 -0.00196 0.00000 -0.00063 -0.00053 1.11012 D30 2.99281 -0.00695 0.00000 0.01990 0.02011 3.01292 D31 -1.03797 -0.01014 0.00000 0.00193 0.00181 -1.03616 D32 -3.07728 0.00208 0.00000 0.00068 0.00082 -3.07646 D33 -1.19511 -0.00292 0.00000 0.02121 0.02145 -1.17366 D34 1.05729 -0.00611 0.00000 0.00324 0.00316 1.06044 D35 -0.42019 0.00635 0.00000 -0.03196 -0.03200 -0.45220 D36 1.54983 -0.00525 0.00000 -0.02919 -0.02912 1.52071 D37 -2.77750 0.00236 0.00000 -0.01762 -0.01771 -2.79521 D38 1.18993 0.02422 0.00000 -0.00462 -0.00468 1.18525 D39 -3.12323 0.01263 0.00000 -0.00186 -0.00180 -3.12503 D40 -1.16738 0.02023 0.00000 0.00972 0.00962 -1.15776 D41 3.13875 0.00496 0.00000 -0.02153 -0.02160 3.11715 D42 -1.17441 -0.00663 0.00000 -0.01877 -0.01872 -1.19313 D43 0.78144 0.00097 0.00000 -0.00720 -0.00730 0.77414 D44 0.98781 -0.00764 0.00000 -0.00586 -0.00592 0.98189 D45 -0.98416 0.00726 0.00000 -0.01227 -0.01257 -0.99674 D46 3.13750 0.00361 0.00000 -0.00731 -0.00715 3.13035 D47 -1.09841 -0.00158 0.00000 0.00184 0.00177 -1.09665 D48 -3.07039 0.01333 0.00000 -0.00457 -0.00488 -3.07527 D49 1.05127 0.00967 0.00000 0.00040 0.00054 1.05181 D50 3.08829 -0.00605 0.00000 -0.00032 -0.00041 3.08788 D51 1.11631 0.00885 0.00000 -0.00673 -0.00705 1.10926 D52 -1.04522 0.00520 0.00000 -0.00176 -0.00163 -1.04685 D53 -0.00412 0.00053 0.00000 0.00011 0.00009 -0.00403 D54 -2.38974 0.00230 0.00000 0.02109 0.02113 -2.36861 D55 1.82026 0.01174 0.00000 0.02819 0.02816 1.84843 D56 -1.80017 -0.01176 0.00000 -0.02957 -0.02957 -1.82974 D57 2.09740 -0.00998 0.00000 -0.00859 -0.00853 2.08886 D58 0.02421 -0.00054 0.00000 -0.00149 -0.00150 0.02271 D59 2.40951 -0.00182 0.00000 -0.02223 -0.02230 2.38722 D60 0.02390 -0.00004 0.00000 -0.00125 -0.00126 0.02264 D61 -2.04929 0.00940 0.00000 0.00585 0.00577 -2.04351 D62 -0.00720 0.00176 0.00000 -0.00098 -0.00102 -0.00822 D63 1.73202 0.00492 0.00000 0.04804 0.04796 1.77998 D64 -2.08192 0.01473 0.00000 0.03576 0.03574 -2.04618 D65 -1.71922 -0.00302 0.00000 -0.04865 -0.04868 -1.76791 D66 0.02000 0.00014 0.00000 0.00038 0.00030 0.02029 D67 2.48924 0.00995 0.00000 -0.01190 -0.01192 2.47733 D68 2.07346 -0.01209 0.00000 -0.03642 -0.03647 2.03698 D69 -2.47050 -0.00894 0.00000 0.01261 0.01251 -2.45800 D70 -0.00126 0.00088 0.00000 0.00033 0.00029 -0.00097 D71 1.14986 0.01240 0.00000 -0.01739 -0.01753 1.13232 D72 -1.75306 0.00296 0.00000 -0.02983 -0.03002 -1.78308 D73 3.07863 -0.00951 0.00000 -0.00141 -0.00119 3.07744 D74 0.17571 -0.01895 0.00000 -0.01385 -0.01367 0.16204 D75 -0.82331 0.01547 0.00000 0.00528 0.00526 -0.81805 D76 2.55695 0.00604 0.00000 -0.00717 -0.00722 2.54973 D77 -1.10081 -0.01401 0.00000 0.01393 0.01391 -1.08690 D78 1.74528 -0.00071 0.00000 0.03289 0.03279 1.77806 D79 -3.05545 0.00773 0.00000 -0.00501 -0.00500 -3.06046 D80 -0.20937 0.02103 0.00000 0.01395 0.01387 -0.19550 D81 0.82367 -0.01432 0.00000 -0.00517 -0.00520 0.81847 D82 -2.61343 -0.00102 0.00000 0.01379 0.01368 -2.59976 D83 0.27844 -0.01268 0.00000 -0.01164 -0.01167 0.26677 D84 -3.07499 -0.00371 0.00000 -0.00003 -0.00007 -3.07506 D85 -0.26896 0.01158 0.00000 0.01200 0.01203 -0.25692 D86 3.06602 0.00221 0.00000 0.00058 0.00064 3.06666 Item Value Threshold Converged? Maximum Force 0.219763 0.000450 NO RMS Force 0.023366 0.000300 NO Maximum Displacement 0.194492 0.001800 NO RMS Displacement 0.034980 0.001200 NO Predicted change in Energy=-3.380333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142271 -0.256617 -1.080655 2 6 0 0.143874 -1.245655 -1.085332 3 6 0 0.825368 1.073227 -0.780196 4 6 0 -1.183886 -0.918037 -0.786944 5 6 0 -1.658385 0.435142 -1.061907 6 6 0 -0.522866 1.559679 -1.061054 7 6 0 0.222630 0.587390 1.402869 8 6 0 -0.677842 -0.316576 1.396929 9 6 0 -0.098022 -1.610388 1.729298 10 6 0 1.507570 -0.101376 1.727894 11 8 0 2.656997 0.285500 1.799558 12 8 0 -0.473843 -2.763724 1.793605 13 1 0 2.133742 -0.401813 -1.536459 14 1 0 0.280386 -2.235529 -1.547225 15 1 0 1.652637 1.808099 -0.740715 16 1 0 -1.924728 -1.740158 -0.749865 17 1 0 -1.946430 0.217981 -2.124528 18 1 0 -2.572366 0.779679 -0.528728 19 1 0 -0.863919 2.461432 -0.504281 20 1 0 -0.308859 1.873121 -2.116337 21 1 0 -0.104353 1.553857 1.830638 22 1 0 -1.650458 0.001340 1.821377 23 8 0 1.354401 -1.540899 1.709350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405352 0.000000 3 C 1.399710 2.436135 0.000000 4 C 2.436134 1.399755 2.828830 0.000000 5 C 2.884885 2.464500 2.579834 1.460085 0.000000 6 C 2.464143 2.883579 1.460565 2.578985 1.598121 7 C 2.779565 3.091504 2.316269 3.006639 3.104274 8 C 3.074870 2.774892 2.988488 2.321021 2.751803 9 C 3.356614 2.848453 3.788402 2.826645 3.796017 10 C 2.836457 3.329156 2.852298 3.772967 4.253717 11 O 3.299078 4.121021 3.260446 4.784441 5.180048 12 O 4.142316 3.312762 4.799437 3.251147 4.448576 13 H 1.100842 2.207976 2.111757 3.440191 3.912278 14 H 2.208308 1.100832 3.439942 2.111374 3.335693 15 H 2.153854 3.423527 1.107235 3.934440 3.598756 16 H 3.422981 2.153181 3.934346 1.107296 2.213648 17 H 3.294691 2.755272 3.197114 1.913411 1.122182 18 H 3.895775 3.433620 3.419649 2.208347 1.112810 19 H 3.427069 3.885326 2.203845 3.406331 2.246770 20 H 2.777445 3.315825 1.926544 3.213024 2.236253 21 H 3.647947 4.049909 2.812799 3.758642 3.468912 22 H 4.035798 3.636424 3.747910 2.804689 2.915745 23 O 3.078718 3.059868 3.648474 3.614186 4.545490 6 7 8 9 10 6 C 0.000000 7 C 2.751731 0.000000 8 C 3.096131 1.275946 0.000000 9 C 4.244511 2.244905 1.456231 0.000000 10 C 3.828838 1.493690 2.220782 2.203416 0.000000 11 O 4.462977 2.484883 3.412588 3.345064 1.214904 12 O 5.181052 3.444955 2.487469 1.214728 3.319400 13 H 3.336319 3.642872 4.064115 4.136011 3.337417 14 H 3.909627 4.083535 3.642612 3.357022 4.097193 15 H 2.212949 2.851316 3.809842 4.566379 3.124287 16 H 3.598747 3.829215 2.861824 3.082198 4.539335 17 H 2.226582 4.157381 3.780969 4.648819 5.183943 18 H 2.256595 3.402946 2.915330 4.115031 4.744942 19 H 1.113315 2.886147 3.371432 4.706930 4.144219 20 H 1.121458 3.784230 4.156195 5.193091 4.687874 21 H 2.921826 1.106329 2.003875 3.165873 2.312715 22 H 3.465298 2.006753 1.107795 2.239688 3.161081 23 O 4.562110 2.429907 2.393028 1.454221 1.447767 11 12 13 14 15 11 O 0.000000 12 O 4.370351 0.000000 13 H 3.446042 4.844322 0.000000 14 H 4.817139 3.465400 2.607213 0.000000 15 H 3.127305 5.643249 2.397577 4.345625 0.000000 16 H 5.620948 3.101934 4.345236 2.396603 5.038626 17 H 6.049343 5.139148 4.168665 3.363286 4.170935 18 H 5.745552 4.727868 4.955693 4.273992 4.353532 19 H 4.737004 5.721424 4.271947 4.945564 2.610709 20 H 5.162468 6.067553 3.387902 4.189523 2.396670 21 H 3.038873 4.333521 4.491219 5.090916 3.124661 22 H 4.316873 3.005125 5.075210 4.480984 4.554023 23 O 2.245134 2.201109 3.527062 3.498757 4.160234 16 17 18 19 20 16 H 0.000000 17 H 2.392588 0.000000 18 H 2.611114 1.803852 0.000000 19 H 4.340390 2.971549 2.397432 0.000000 20 H 4.187369 2.328346 2.973144 1.803587 0.000000 21 H 4.563255 4.563020 3.501006 2.617724 3.965143 22 H 3.117583 3.962915 2.641726 3.475540 4.561692 23 O 4.103673 5.356096 5.080706 5.083282 5.390532 21 22 23 21 H 0.000000 22 H 2.191081 0.000000 23 O 3.423476 3.379383 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799210 0.710708 1.389091 2 6 0 0.783652 -0.694523 1.398962 3 6 0 1.313385 1.409120 0.290440 4 6 0 1.279620 -1.419447 0.309092 5 6 0 2.319112 -0.822450 -0.524515 6 6 0 2.340116 0.775511 -0.532734 7 6 0 -0.339720 0.654419 -1.145796 8 6 0 -0.357887 -0.621290 -1.129190 9 6 0 -1.460465 -1.100868 -0.307646 10 6 0 -1.465882 1.102264 -0.272695 11 8 0 -1.843831 2.198185 0.090762 12 8 0 -1.875428 -2.172050 0.087246 13 1 0 0.655060 1.319384 2.294953 14 1 0 0.628832 -1.287632 2.313338 15 1 0 1.259888 2.514943 0.306687 16 1 0 1.196212 -2.523172 0.339706 17 1 0 3.168655 -1.188425 0.110805 18 1 0 2.460931 -1.236310 -1.547723 19 1 0 2.469913 1.161010 -1.569081 20 1 0 3.208856 1.139314 0.076039 21 1 0 -0.086370 1.094039 -2.128909 22 1 0 -0.118479 -1.096626 -2.100760 23 8 0 -2.044535 -0.008284 0.453853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2385874 0.8869039 0.6792818 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6399456629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000580 0.003063 -0.001583 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.365031216215E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004636604 0.035172773 -0.014400935 2 6 -0.035190709 0.005153359 -0.014366561 3 6 0.016160442 -0.035695519 0.005092387 4 6 0.035751477 -0.017019411 0.005699078 5 6 0.025527815 0.035227598 -0.010618308 6 6 -0.036587521 -0.023671174 -0.006766499 7 6 0.107997809 0.105767772 0.034958628 8 6 -0.135082865 -0.089001936 0.033917455 9 6 0.033821529 -0.058646014 -0.032719340 10 6 0.039920660 -0.015364041 -0.031857014 11 8 0.012496948 0.006011712 0.010684938 12 8 -0.016667160 -0.013217532 0.011605195 13 1 0.004765659 -0.012246096 0.013066605 14 1 0.012217162 -0.004950436 0.013135851 15 1 -0.005034656 -0.000712251 0.006363976 16 1 0.000630002 0.005066544 0.006325907 17 1 -0.008026072 0.016413173 -0.011684621 18 1 0.004370098 -0.001076703 0.005875973 19 1 0.001354815 -0.003561274 0.005267530 20 1 -0.016108616 0.006969331 -0.010998132 21 1 0.021745537 0.014098214 -0.018343806 22 1 -0.015183043 -0.016915217 -0.019245031 23 8 -0.044242707 0.062197129 0.019006723 ------------------------------------------------------------------- Cartesian Forces: Max 0.135082865 RMS 0.034206020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.162152547 RMS 0.017580724 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01105 -0.00004 0.00118 0.00138 0.00359 Eigenvalues --- 0.00826 0.00957 0.00958 0.01193 0.01420 Eigenvalues --- 0.01605 0.01753 0.02037 0.02133 0.02254 Eigenvalues --- 0.02430 0.02690 0.02749 0.03608 0.03884 Eigenvalues --- 0.03896 0.04075 0.04465 0.04598 0.04975 Eigenvalues --- 0.05065 0.05572 0.06852 0.06978 0.08036 Eigenvalues --- 0.08143 0.08989 0.09326 0.10477 0.10721 Eigenvalues --- 0.11536 0.12817 0.15595 0.16614 0.16895 Eigenvalues --- 0.26777 0.28218 0.32842 0.32915 0.33290 Eigenvalues --- 0.33314 0.33923 0.34207 0.34769 0.35192 Eigenvalues --- 0.35619 0.35775 0.35880 0.41136 0.45979 Eigenvalues --- 0.48919 0.50476 0.51023 0.54259 0.64096 Eigenvalues --- 1.13006 1.24810 1.28466 Eigenvectors required to have negative eigenvalues: R7 R10 D5 D11 D17 1 -0.56030 -0.54089 -0.15056 0.14785 0.14049 D35 D65 D63 D19 D69 1 -0.13635 -0.12800 0.12452 0.11914 0.11614 RFO step: Lambda0=1.824381071D-03 Lambda=-8.57981665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.03683875 RMS(Int)= 0.00098793 Iteration 2 RMS(Cart)= 0.00098364 RMS(Int)= 0.00028134 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00028134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65573 0.00550 0.00000 -0.01091 -0.01079 2.64494 R2 2.64507 -0.01890 0.00000 -0.00656 -0.00649 2.63857 R3 2.08029 0.00050 0.00000 0.00032 0.00032 2.08060 R4 2.64515 -0.01855 0.00000 -0.00667 -0.00662 2.63853 R5 2.08027 0.00045 0.00000 0.00030 0.00030 2.08057 R6 2.76007 0.03002 0.00000 0.02646 0.02663 2.78670 R7 4.37711 -0.00529 0.00000 -0.14082 -0.14086 4.23625 R8 2.09237 -0.00401 0.00000 -0.00575 -0.00575 2.08662 R9 2.75916 0.02965 0.00000 0.02589 0.02604 2.78520 R10 4.38609 -0.00526 0.00000 -0.13733 -0.13760 4.24849 R11 2.09249 -0.00397 0.00000 -0.00579 -0.00579 2.08670 R12 3.02001 -0.03113 0.00000 -0.07757 -0.07719 2.94282 R13 2.12062 0.00995 0.00000 0.00958 0.00958 2.13020 R14 2.10291 -0.00111 0.00000 0.00218 0.00218 2.10509 R15 2.10386 -0.00067 0.00000 0.00258 0.00258 2.10644 R16 2.11925 0.00922 0.00000 0.00902 0.00902 2.12827 R17 2.41119 0.16215 0.00000 0.08715 0.08641 2.49760 R18 2.82267 0.00652 0.00000 -0.00240 -0.00260 2.82007 R19 2.09066 -0.00120 0.00000 -0.00925 -0.00925 2.08141 R20 2.75188 0.02313 0.00000 0.02279 0.02284 2.77471 R21 2.09343 0.00110 0.00000 -0.00904 -0.00904 2.08439 R22 2.29550 0.01832 0.00000 0.00599 0.00599 2.30149 R23 2.74808 -0.00262 0.00000 -0.03324 -0.03294 2.71513 R24 2.29584 0.01437 0.00000 0.00617 0.00617 2.30201 R25 2.73588 -0.00956 0.00000 -0.03589 -0.03579 2.70009 A1 2.10425 0.00378 0.00000 -0.00955 -0.00960 2.09465 A2 2.14795 -0.01195 0.00000 -0.01111 -0.01177 2.13618 A3 2.00215 0.00908 0.00000 0.03204 0.03160 2.03376 A4 2.10419 0.00423 0.00000 -0.00931 -0.00937 2.09482 A5 2.14853 -0.01211 0.00000 -0.01139 -0.01203 2.13650 A6 2.00153 0.00881 0.00000 0.03199 0.03156 2.03309 A7 2.07619 -0.00459 0.00000 -0.00373 -0.00420 2.07199 A8 1.63278 0.01140 0.00000 0.02395 0.02429 1.65707 A9 2.05903 0.00071 0.00000 0.00236 0.00254 2.06157 A10 1.58168 0.00320 0.00000 0.01433 0.01436 1.59605 A11 2.06632 0.00440 0.00000 -0.00083 -0.00060 2.06571 A12 1.87552 -0.01630 0.00000 -0.03321 -0.03346 1.84206 A13 2.07720 -0.00465 0.00000 -0.00382 -0.00423 2.07297 A14 1.62524 0.01119 0.00000 0.02333 0.02363 1.64887 A15 2.05783 0.00046 0.00000 0.00217 0.00233 2.06016 A16 1.57868 0.00300 0.00000 0.01317 0.01310 1.59178 A17 2.06800 0.00474 0.00000 -0.00003 0.00019 2.06819 A18 1.88259 -0.01601 0.00000 -0.03268 -0.03282 1.84977 A19 2.00549 0.00192 0.00000 -0.00095 -0.00109 2.00439 A20 1.65328 0.01557 0.00000 0.05081 0.05098 1.70426 A21 2.05288 -0.00711 0.00000 -0.03125 -0.03122 2.02166 A22 1.89553 -0.01481 0.00000 -0.01244 -0.01271 1.88282 A23 1.94493 0.00498 0.00000 0.00566 0.00519 1.95011 A24 1.87842 -0.00116 0.00000 -0.00493 -0.00447 1.87395 A25 2.00604 0.00234 0.00000 -0.00108 -0.00115 2.00489 A26 2.04472 -0.00735 0.00000 -0.03110 -0.03109 2.01363 A27 1.66884 0.01498 0.00000 0.04895 0.04916 1.71800 A28 1.93109 0.00556 0.00000 0.00783 0.00745 1.93854 A29 1.90896 -0.01558 0.00000 -0.01550 -0.01578 1.89318 A30 1.87829 -0.00089 0.00000 -0.00440 -0.00397 1.87432 A31 1.90483 -0.01869 0.00000 -0.00707 -0.00738 1.89745 A32 1.64883 0.01210 0.00000 0.03964 0.04002 1.68884 A33 1.83185 -0.00885 0.00000 -0.04779 -0.04754 1.78431 A34 1.85608 -0.00458 0.00000 0.00736 0.00697 1.86305 A35 1.99558 0.01869 0.00000 0.03181 0.03169 2.02727 A36 2.18088 -0.00468 0.00000 -0.02705 -0.02687 2.15401 A37 1.91967 -0.01859 0.00000 -0.00613 -0.00606 1.91361 A38 1.64219 0.01530 0.00000 0.04368 0.04401 1.68619 A39 1.81672 -0.00940 0.00000 -0.04866 -0.04838 1.76834 A40 1.92558 -0.01310 0.00000 -0.01811 -0.01836 1.90723 A41 1.99820 0.02082 0.00000 0.03516 0.03486 2.03306 A42 2.11426 -0.00007 0.00000 -0.00939 -0.00881 2.10545 A43 2.39272 0.00614 0.00000 -0.00535 -0.00549 2.38724 A44 1.93060 -0.02945 0.00000 -0.02067 -0.02087 1.90973 A45 1.93382 0.02512 0.00000 0.03364 0.03344 1.96726 A46 2.31839 0.01311 0.00000 0.01538 0.01548 2.33387 A47 1.94410 -0.02277 0.00000 -0.02241 -0.02287 1.92123 A48 2.00147 0.01107 0.00000 0.01253 0.01251 2.01397 A49 1.72440 0.07522 0.00000 0.06643 0.06685 1.79125 D1 -0.00227 0.00017 0.00000 0.00131 0.00133 -0.00094 D2 2.86941 0.00580 0.00000 0.05776 0.05694 2.92634 D3 -2.87451 -0.00542 0.00000 -0.05561 -0.05475 -2.92925 D4 -0.00283 0.00021 0.00000 0.00084 0.00086 -0.00197 D5 -0.48014 0.00412 0.00000 -0.03387 -0.03385 -0.51399 D6 1.13748 0.01373 0.00000 -0.00444 -0.00432 1.13317 D7 3.09089 0.00173 0.00000 -0.02821 -0.02812 3.06277 D8 2.41343 0.00622 0.00000 0.01278 0.01307 2.42650 D9 -2.25213 0.01583 0.00000 0.04221 0.04260 -2.20953 D10 -0.29873 0.00383 0.00000 0.01844 0.01880 -0.27993 D11 0.48162 -0.00401 0.00000 0.03303 0.03297 0.51459 D12 -1.12844 -0.01333 0.00000 0.00522 0.00522 -1.12322 D13 -3.08525 -0.00146 0.00000 0.02883 0.02875 -3.05650 D14 -2.41160 -0.00614 0.00000 -0.01311 -0.01344 -2.42503 D15 2.26153 -0.01546 0.00000 -0.04091 -0.04119 2.22034 D16 0.30472 -0.00359 0.00000 -0.01731 -0.01766 0.28706 D17 0.45721 -0.00475 0.00000 0.03280 0.03290 0.49011 D18 2.76958 -0.00148 0.00000 0.00968 0.01005 2.77962 D19 -1.53974 0.00406 0.00000 0.02376 0.02365 -1.51609 D20 -1.19049 -0.01933 0.00000 -0.00236 -0.00255 -1.19305 D21 1.12188 -0.01605 0.00000 -0.02548 -0.02541 1.09647 D22 3.09575 -0.01051 0.00000 -0.01140 -0.01180 3.08394 D23 -3.11561 -0.00327 0.00000 0.02790 0.02793 -3.08768 D24 -0.80324 0.00000 0.00000 0.00478 0.00507 -0.79817 D25 1.17063 0.00555 0.00000 0.01886 0.01868 1.18931 D26 -0.96794 0.00242 0.00000 -0.00458 -0.00450 -0.97244 D27 0.93486 -0.00154 0.00000 0.01753 0.01734 0.95220 D28 -3.11422 -0.00447 0.00000 -0.01054 -0.01098 -3.12519 D29 1.11012 -0.00141 0.00000 -0.00610 -0.00585 1.10427 D30 3.01292 -0.00536 0.00000 0.01602 0.01599 3.02891 D31 -1.03616 -0.00830 0.00000 -0.01205 -0.01233 -1.04849 D32 -3.07646 0.00129 0.00000 -0.00816 -0.00786 -3.08433 D33 -1.17366 -0.00266 0.00000 0.01395 0.01398 -1.15969 D34 1.06044 -0.00560 0.00000 -0.01412 -0.01434 1.04610 D35 -0.45220 0.00420 0.00000 -0.03486 -0.03496 -0.48715 D36 1.52071 -0.00371 0.00000 -0.02189 -0.02174 1.49897 D37 -2.79521 0.00211 0.00000 -0.00671 -0.00708 -2.80229 D38 1.18525 0.01847 0.00000 -0.00101 -0.00091 1.18433 D39 -3.12503 0.01055 0.00000 0.01197 0.01230 -3.11273 D40 -1.15776 0.01637 0.00000 0.02714 0.02696 -1.13080 D41 3.11715 0.00269 0.00000 -0.03116 -0.03123 3.08592 D42 -1.19313 -0.00522 0.00000 -0.01819 -0.01801 -1.21114 D43 0.77414 0.00060 0.00000 -0.00302 -0.00336 0.77079 D44 0.98189 -0.00542 0.00000 -0.00178 -0.00178 0.98011 D45 -0.99674 0.00668 0.00000 0.00073 0.00081 -0.99592 D46 3.13035 0.00380 0.00000 0.00774 0.00815 3.13850 D47 -1.09665 -0.00140 0.00000 0.00025 0.00011 -1.09654 D48 -3.07527 0.01071 0.00000 0.00276 0.00270 -3.07257 D49 1.05181 0.00782 0.00000 0.00977 0.01004 1.06185 D50 3.08788 -0.00444 0.00000 0.00174 0.00155 3.08943 D51 1.10926 0.00767 0.00000 0.00426 0.00414 1.11340 D52 -1.04685 0.00478 0.00000 0.01127 0.01148 -1.03537 D53 -0.00403 0.00048 0.00000 0.00175 0.00173 -0.00230 D54 -2.36861 0.00330 0.00000 0.04116 0.04125 -2.32736 D55 1.84843 0.01067 0.00000 0.05142 0.05140 1.89983 D56 -1.82974 -0.01067 0.00000 -0.05162 -0.05163 -1.88137 D57 2.08886 -0.00786 0.00000 -0.01221 -0.01212 2.07675 D58 0.02271 -0.00048 0.00000 -0.00196 -0.00196 0.02075 D59 2.38722 -0.00291 0.00000 -0.04112 -0.04125 2.34596 D60 0.02264 -0.00009 0.00000 -0.00172 -0.00174 0.02090 D61 -2.04351 0.00729 0.00000 0.00854 0.00841 -2.03510 D62 -0.00822 0.00147 0.00000 0.00335 0.00332 -0.00490 D63 1.77998 0.00471 0.00000 0.04294 0.04307 1.82305 D64 -2.04618 0.01303 0.00000 0.04701 0.04730 -1.99888 D65 -1.76791 -0.00339 0.00000 -0.04146 -0.04170 -1.80961 D66 0.02029 -0.00014 0.00000 -0.00187 -0.00195 0.01834 D67 2.47733 0.00818 0.00000 0.00220 0.00227 2.47960 D68 2.03698 -0.01089 0.00000 -0.04201 -0.04247 1.99451 D69 -2.45800 -0.00765 0.00000 -0.00242 -0.00272 -2.46072 D70 -0.00097 0.00067 0.00000 0.00165 0.00150 0.00054 D71 1.13232 0.01002 0.00000 -0.00349 -0.00333 1.12899 D72 -1.78308 0.00148 0.00000 -0.03586 -0.03570 -1.81878 D73 3.07744 -0.00654 0.00000 0.00417 0.00472 3.08216 D74 0.16204 -0.01507 0.00000 -0.02819 -0.02766 0.13438 D75 -0.81805 0.01350 0.00000 0.03610 0.03582 -0.78223 D76 2.54973 0.00496 0.00000 0.00373 0.00345 2.55318 D77 -1.08690 -0.01154 0.00000 -0.00462 -0.00494 -1.09184 D78 1.77806 0.00006 0.00000 0.03961 0.03889 1.81695 D79 -3.06046 0.00522 0.00000 -0.01258 -0.01262 -3.07308 D80 -0.19550 0.01682 0.00000 0.03165 0.03121 -0.16429 D81 0.81847 -0.01269 0.00000 -0.03680 -0.03664 0.78183 D82 -2.59976 -0.00110 0.00000 0.00743 0.00719 -2.59256 D83 0.26677 -0.01137 0.00000 -0.03345 -0.03394 0.23284 D84 -3.07506 -0.00368 0.00000 -0.00560 -0.00582 -3.08088 D85 -0.25692 0.01073 0.00000 0.03326 0.03365 -0.22327 D86 3.06666 0.00261 0.00000 0.00581 0.00636 3.07302 Item Value Threshold Converged? Maximum Force 0.162153 0.000450 NO RMS Force 0.017581 0.000300 NO Maximum Displacement 0.184127 0.001800 NO RMS Displacement 0.036859 0.001200 NO Predicted change in Energy=-3.749204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137007 -0.260314 -1.096395 2 6 0 0.141073 -1.243708 -1.102914 3 6 0 0.815632 1.057028 -0.763364 4 6 0 -1.174110 -0.908284 -0.775337 5 6 0 -1.650517 0.456696 -1.061936 6 6 0 -0.542480 1.550922 -1.056989 7 6 0 0.248756 0.588141 1.354214 8 6 0 -0.688032 -0.344158 1.345964 9 6 0 -0.094804 -1.630816 1.731376 10 6 0 1.524511 -0.087586 1.732169 11 8 0 2.678628 0.288768 1.833709 12 8 0 -0.467076 -2.786418 1.827637 13 1 0 2.134655 -0.428282 -1.530796 14 1 0 0.298345 -2.239998 -1.544329 15 1 0 1.637191 1.791511 -0.694008 16 1 0 -1.916831 -1.722855 -0.710784 17 1 0 -1.962689 0.285154 -2.131432 18 1 0 -2.555116 0.783130 -0.499745 19 1 0 -0.863215 2.443375 -0.471183 20 1 0 -0.369759 1.888635 -2.117421 21 1 0 -0.052044 1.575238 1.739330 22 1 0 -1.680826 -0.047298 1.723941 23 8 0 1.335622 -1.503208 1.775585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399639 0.000000 3 C 1.396274 2.421509 0.000000 4 C 2.421612 1.396253 2.796724 0.000000 5 C 2.878467 2.470393 2.555666 1.473863 0.000000 6 C 2.470385 2.877378 1.474657 2.554599 1.557273 7 C 2.741231 3.066716 2.241727 2.966282 3.076085 8 C 3.050067 2.737445 2.945096 2.248205 2.713987 9 C 3.375192 2.870312 3.778508 2.823218 3.818447 10 C 2.860204 3.359794 2.835549 3.774081 4.264277 11 O 3.356128 4.172700 3.287213 4.804544 5.210993 12 O 4.183808 3.367184 4.809439 3.286755 4.501994 13 H 1.101009 2.195990 2.129535 3.427688 3.915423 14 H 2.196167 1.100989 3.427517 2.129069 3.361982 15 H 2.149904 3.408538 1.104191 3.898580 3.567370 16 H 3.407881 2.149027 3.898316 1.104232 2.223662 17 H 3.313148 2.796619 3.191624 1.971077 1.127253 18 H 3.882851 3.426560 3.392116 2.200911 1.113965 19 H 3.420776 3.873275 2.196783 3.379761 2.217144 20 H 2.816170 3.331928 1.982471 3.204828 2.191994 21 H 3.581121 4.007756 2.699052 3.708162 3.413700 22 H 3.992474 3.569569 3.693037 2.691551 2.831261 23 O 3.135682 3.127307 3.643002 3.627657 4.561773 6 7 8 9 10 6 C 0.000000 7 C 2.714204 0.000000 8 C 3.063771 1.321674 0.000000 9 C 4.254274 2.276852 1.468315 0.000000 10 C 3.838823 1.492316 2.260603 2.236904 0.000000 11 O 4.508293 2.494758 3.460186 3.374493 1.218171 12 O 5.209536 3.481982 2.499093 1.217895 3.355477 13 H 3.362855 3.593468 4.031176 4.130174 3.336958 14 H 3.913510 4.049986 3.594571 3.354983 4.107529 15 H 2.222747 2.751557 3.758887 4.538129 3.070837 16 H 3.567396 3.780832 2.764229 3.048343 4.526031 17 H 2.184854 4.139085 3.756736 4.699066 5.217941 18 H 2.225023 3.367029 2.857170 4.105870 4.731061 19 H 1.114680 2.830273 3.332124 4.694758 4.118465 20 H 1.126232 3.758470 4.133001 5.222583 4.723669 21 H 2.839105 1.101433 2.059927 3.206349 2.291410 22 H 3.403485 2.064890 1.103011 2.241216 3.205600 23 O 4.569294 2.394279 2.371317 1.436787 1.428828 11 12 13 14 15 11 O 0.000000 12 O 4.399121 0.000000 13 H 3.482809 4.858897 0.000000 14 H 4.844744 3.500657 2.579638 0.000000 15 H 3.119644 5.634188 2.423875 4.332277 0.000000 16 H 5.624884 3.110713 4.331614 2.422652 4.998213 17 H 6.104439 5.229306 4.202140 3.439965 4.158658 18 H 5.751650 4.745344 4.952225 4.286339 4.316249 19 H 4.743365 5.726451 4.284439 4.943162 2.593571 20 H 5.240579 6.117930 3.461838 4.221422 2.462395 21 H 3.020013 4.382248 4.414688 5.045911 2.970088 22 H 4.373766 2.997787 5.029548 4.405297 4.498548 23 O 2.240139 2.213381 3.567362 3.555367 4.128560 16 17 18 19 20 16 H 0.000000 17 H 2.460172 0.000000 18 H 2.594592 1.805921 0.000000 19 H 4.304067 2.936526 2.370603 0.000000 20 H 4.173119 2.260259 2.935098 1.805917 0.000000 21 H 4.511974 4.505295 3.450545 2.509587 3.882485 22 H 2.964975 3.879932 2.529579 3.419138 4.496976 23 O 4.099845 5.416814 5.053940 5.045628 5.437685 21 22 23 21 H 0.000000 22 H 2.299085 0.000000 23 O 3.376945 3.349821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812699 0.705136 1.401748 2 6 0 0.807709 -0.694478 1.408509 3 6 0 1.294178 1.396497 0.288295 4 6 0 1.283110 -1.400174 0.301482 5 6 0 2.334622 -0.789221 -0.531183 6 6 0 2.342025 0.768022 -0.537326 7 6 0 -0.311932 0.672567 -1.097951 8 6 0 -0.318304 -0.649039 -1.086213 9 6 0 -1.462072 -1.121250 -0.295794 10 6 0 -1.471668 1.115483 -0.269793 11 8 0 -1.885613 2.204823 0.085069 12 8 0 -1.898584 -2.194276 0.080159 13 1 0 0.635508 1.300024 2.311106 14 1 0 0.628150 -1.279573 2.323713 15 1 0 1.213822 2.497754 0.284740 16 1 0 1.188670 -2.500343 0.307583 17 1 0 3.222741 -1.137130 0.069569 18 1 0 2.443942 -1.206288 -1.558326 19 1 0 2.434158 1.164235 -1.575131 20 1 0 3.241854 1.122849 0.039567 21 1 0 -0.029944 1.148264 -2.050500 22 1 0 -0.040922 -1.150690 -2.028571 23 8 0 -2.065825 -0.008094 0.382972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2440512 0.8820751 0.6722782 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5894397522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000524 0.001807 -0.002200 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.190158913688E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003477647 0.017850223 -0.016543553 2 6 -0.017826203 0.003906834 -0.016506244 3 6 0.004587222 -0.019823560 0.010963940 4 6 0.020324462 -0.005412801 0.011603794 5 6 0.014267263 0.016016920 -0.012008483 6 6 -0.017111702 -0.012729456 -0.008419184 7 6 0.067597181 0.066582024 0.023858160 8 6 -0.087314350 -0.056451701 0.023574249 9 6 0.024377577 -0.037325070 -0.025529932 10 6 0.026033252 -0.009728608 -0.024593192 11 8 0.005504015 0.003638867 0.008228851 12 8 -0.010344226 -0.005330975 0.008734886 13 1 0.003946150 -0.009365889 0.011860775 14 1 0.009299994 -0.004164775 0.011944855 15 1 -0.003982268 0.000815675 0.005241085 16 1 -0.000920337 0.004083371 0.005269846 17 1 -0.006991968 0.011496983 -0.005980720 18 1 0.002937673 -0.001270852 0.005089837 19 1 0.001484339 -0.002358411 0.004461150 20 1 -0.011106910 0.006170025 -0.005652625 21 1 0.016213597 0.010168253 -0.014471183 22 1 -0.010408575 -0.012664685 -0.015358849 23 8 -0.027088539 0.035897611 0.014232535 ------------------------------------------------------------------- Cartesian Forces: Max 0.087314350 RMS 0.021898243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100593176 RMS 0.010940331 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02268 -0.00004 0.00119 0.00142 0.00375 Eigenvalues --- 0.00831 0.00954 0.00957 0.01192 0.01420 Eigenvalues --- 0.01605 0.01753 0.02038 0.02128 0.02388 Eigenvalues --- 0.02427 0.02690 0.02774 0.03654 0.03867 Eigenvalues --- 0.03931 0.04084 0.04464 0.04595 0.04972 Eigenvalues --- 0.05098 0.05650 0.06849 0.07007 0.08022 Eigenvalues --- 0.08132 0.08948 0.09441 0.10418 0.10684 Eigenvalues --- 0.11531 0.12774 0.15776 0.16590 0.17364 Eigenvalues --- 0.26846 0.28507 0.32841 0.32897 0.33268 Eigenvalues --- 0.33311 0.33918 0.34204 0.34786 0.35191 Eigenvalues --- 0.35623 0.35763 0.35877 0.41106 0.46141 Eigenvalues --- 0.48781 0.50439 0.50993 0.54251 0.64078 Eigenvalues --- 1.09438 1.24757 1.28333 Eigenvectors required to have negative eigenvalues: R7 R10 D5 D11 D17 1 -0.57991 -0.55571 -0.15024 0.14927 0.13807 D35 D65 D19 D36 D67 1 -0.13651 -0.11082 0.11025 -0.10890 -0.10615 RFO step: Lambda0=3.157707574D-03 Lambda=-4.88888414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.03869435 RMS(Int)= 0.00160702 Iteration 2 RMS(Cart)= 0.00145699 RMS(Int)= 0.00060327 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00060326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64494 0.00113 0.00000 0.01165 0.01145 2.65638 R2 2.63857 -0.00634 0.00000 -0.02746 -0.02752 2.61105 R3 2.08060 0.00032 0.00000 -0.00034 -0.00034 2.08027 R4 2.63853 -0.00621 0.00000 -0.02723 -0.02736 2.61118 R5 2.08057 0.00031 0.00000 -0.00033 -0.00033 2.08024 R6 2.78670 0.01769 0.00000 0.01878 0.01874 2.80543 R7 4.23625 -0.00700 0.00000 0.12963 0.12963 4.36588 R8 2.08662 -0.00209 0.00000 -0.00392 -0.00392 2.08270 R9 2.78520 0.01761 0.00000 0.01906 0.01918 2.80437 R10 4.24849 -0.00711 0.00000 0.11917 0.11925 4.36774 R11 2.08670 -0.00209 0.00000 -0.00411 -0.00411 2.08258 R12 2.94282 -0.01398 0.00000 -0.07495 -0.07486 2.86796 R13 2.13020 0.00586 0.00000 0.00717 0.00717 2.13737 R14 2.10509 -0.00019 0.00000 0.00470 0.00470 2.10979 R15 2.10644 0.00003 0.00000 0.00477 0.00477 2.11121 R16 2.12827 0.00547 0.00000 0.00725 0.00725 2.13552 R17 2.49760 0.10059 0.00000 0.05345 0.05379 2.55139 R18 2.82007 0.00369 0.00000 -0.00354 -0.00356 2.81651 R19 2.08141 -0.00038 0.00000 -0.01143 -0.01143 2.06998 R20 2.77471 0.01401 0.00000 0.02101 0.02117 2.79588 R21 2.08439 0.00070 0.00000 -0.01250 -0.01250 2.07189 R22 2.30149 0.00891 0.00000 0.00246 0.00246 2.30395 R23 2.71513 -0.00041 0.00000 -0.03004 -0.03014 2.68499 R24 2.30201 0.00702 0.00000 0.00297 0.00297 2.30498 R25 2.70009 -0.00361 0.00000 -0.03178 -0.03203 2.66806 A1 2.09465 0.00212 0.00000 -0.00683 -0.00713 2.08752 A2 2.13618 -0.00786 0.00000 -0.02526 -0.02598 2.11020 A3 2.03376 0.00666 0.00000 0.04291 0.04238 2.07614 A4 2.09482 0.00234 0.00000 -0.00698 -0.00733 2.08749 A5 2.13650 -0.00795 0.00000 -0.02552 -0.02621 2.11029 A6 2.03309 0.00653 0.00000 0.04325 0.04277 2.07586 A7 2.07199 -0.00247 0.00000 0.02160 0.02147 2.09346 A8 1.65707 0.00760 0.00000 -0.00001 0.00010 1.65718 A9 2.06157 0.00070 0.00000 0.01110 0.01045 2.07201 A10 1.59605 0.00226 0.00000 -0.00823 -0.00861 1.58744 A11 2.06571 0.00225 0.00000 -0.00983 -0.01067 2.05504 A12 1.84206 -0.01113 0.00000 -0.04275 -0.04263 1.79943 A13 2.07297 -0.00256 0.00000 0.02019 0.02008 2.09305 A14 1.64887 0.00756 0.00000 0.00287 0.00306 1.65193 A15 2.06016 0.00059 0.00000 0.01158 0.01107 2.07123 A16 1.59178 0.00207 0.00000 -0.00916 -0.00957 1.58221 A17 2.06819 0.00246 0.00000 -0.00990 -0.01082 2.05737 A18 1.84977 -0.01097 0.00000 -0.04298 -0.04291 1.80685 A19 2.00439 0.00073 0.00000 0.00279 0.00248 2.00688 A20 1.70426 0.01124 0.00000 0.05519 0.05537 1.75963 A21 2.02166 -0.00555 0.00000 -0.04059 -0.04043 1.98123 A22 1.88282 -0.00857 0.00000 -0.01027 -0.01070 1.87212 A23 1.95011 0.00333 0.00000 0.00783 0.00728 1.95740 A24 1.87395 -0.00111 0.00000 -0.00827 -0.00764 1.86630 A25 2.00489 0.00093 0.00000 0.00188 0.00150 2.00639 A26 2.01363 -0.00564 0.00000 -0.03877 -0.03856 1.97507 A27 1.71800 0.01077 0.00000 0.05199 0.05228 1.77027 A28 1.93854 0.00383 0.00000 0.01177 0.01144 1.94998 A29 1.89318 -0.00913 0.00000 -0.01451 -0.01483 1.87835 A30 1.87432 -0.00093 0.00000 -0.00831 -0.00779 1.86653 A31 1.89745 -0.01137 0.00000 -0.02587 -0.02525 1.87221 A32 1.68884 0.00909 0.00000 -0.00618 -0.00604 1.68280 A33 1.78431 -0.00740 0.00000 -0.06422 -0.06342 1.72089 A34 1.86305 -0.00363 0.00000 0.01280 0.01200 1.87505 A35 2.02727 0.01290 0.00000 0.06229 0.06059 2.08786 A36 2.15401 -0.00307 0.00000 -0.00708 -0.00994 2.14407 A37 1.91361 -0.01131 0.00000 -0.01961 -0.01925 1.89436 A38 1.68619 0.01060 0.00000 -0.00829 -0.00848 1.67771 A39 1.76834 -0.00751 0.00000 -0.06400 -0.06300 1.70534 A40 1.90723 -0.00901 0.00000 -0.01527 -0.01611 1.89111 A41 2.03306 0.01395 0.00000 0.06222 0.06063 2.09369 A42 2.10545 0.00046 0.00000 0.01763 0.01576 2.12121 A43 2.38724 0.00256 0.00000 -0.00800 -0.00842 2.37882 A44 1.90973 -0.01585 0.00000 -0.01487 -0.01562 1.89411 A45 1.96726 0.01457 0.00000 0.03406 0.03360 2.00086 A46 2.33387 0.00763 0.00000 0.01252 0.01239 2.34626 A47 1.92123 -0.01285 0.00000 -0.02049 -0.02131 1.89991 A48 2.01397 0.00622 0.00000 0.01631 0.01605 2.03002 A49 1.79125 0.04473 0.00000 0.05973 0.05918 1.85043 D1 -0.00094 0.00015 0.00000 0.00106 0.00106 0.00012 D2 2.92634 0.00617 0.00000 0.06690 0.06574 2.99208 D3 -2.92925 -0.00588 0.00000 -0.06543 -0.06430 -2.99355 D4 -0.00197 0.00014 0.00000 0.00041 0.00038 -0.00159 D5 -0.51399 0.00141 0.00000 0.03596 0.03559 -0.47840 D6 1.13317 0.00791 0.00000 0.02929 0.02845 1.16162 D7 3.06277 -0.00033 0.00000 -0.01753 -0.01848 3.04429 D8 2.42650 0.00539 0.00000 0.09092 0.09167 2.51817 D9 -2.20953 0.01189 0.00000 0.08425 0.08453 -2.12500 D10 -0.27993 0.00364 0.00000 0.03743 0.03760 -0.24234 D11 0.51459 -0.00138 0.00000 -0.03553 -0.03517 0.47943 D12 -1.12322 -0.00766 0.00000 -0.02895 -0.02820 -1.15142 D13 -3.05650 0.00046 0.00000 0.01625 0.01710 -3.03940 D14 -2.42503 -0.00534 0.00000 -0.08974 -0.09046 -2.51550 D15 2.22034 -0.01162 0.00000 -0.08316 -0.08349 2.13685 D16 0.28706 -0.00351 0.00000 -0.03796 -0.03820 0.24886 D17 0.49011 -0.00205 0.00000 -0.03411 -0.03404 0.45607 D18 2.77962 -0.00111 0.00000 -0.05432 -0.05408 2.72554 D19 -1.51609 0.00199 0.00000 -0.04808 -0.04841 -1.56449 D20 -1.19305 -0.01178 0.00000 -0.03142 -0.03107 -1.22412 D21 1.09647 -0.01083 0.00000 -0.05164 -0.05111 1.04536 D22 3.08394 -0.00773 0.00000 -0.04539 -0.04543 3.03851 D23 -3.08768 -0.00069 0.00000 0.02476 0.02470 -3.06299 D24 -0.79817 0.00025 0.00000 0.00455 0.00466 -0.79351 D25 1.18931 0.00335 0.00000 0.01080 0.01033 1.19964 D26 -0.97244 0.00134 0.00000 -0.02144 -0.02125 -0.99369 D27 0.95220 -0.00178 0.00000 -0.01657 -0.01681 0.93539 D28 -3.12519 -0.00409 0.00000 -0.04606 -0.04649 3.11150 D29 1.10427 -0.00031 0.00000 -0.00063 -0.00060 1.10367 D30 3.02891 -0.00343 0.00000 0.00425 0.00384 3.03275 D31 -1.04849 -0.00574 0.00000 -0.02525 -0.02584 -1.07432 D32 -3.08433 0.00071 0.00000 -0.02188 -0.02155 -3.10587 D33 -1.15969 -0.00241 0.00000 -0.01700 -0.01711 -1.17679 D34 1.04610 -0.00472 0.00000 -0.04649 -0.04678 0.99932 D35 -0.48715 0.00153 0.00000 0.02777 0.02762 -0.45953 D36 1.49897 -0.00177 0.00000 0.04807 0.04840 1.54737 D37 -2.80229 0.00156 0.00000 0.05628 0.05590 -2.74639 D38 1.18433 0.01113 0.00000 0.02752 0.02718 1.21151 D39 -3.11273 0.00783 0.00000 0.04782 0.04795 -3.06477 D40 -1.13080 0.01115 0.00000 0.05603 0.05545 -1.07535 D41 3.08592 0.00016 0.00000 -0.02959 -0.02956 3.05636 D42 -1.21114 -0.00314 0.00000 -0.00929 -0.00879 -1.21993 D43 0.77079 0.00018 0.00000 -0.00108 -0.00129 0.76950 D44 0.98011 -0.00324 0.00000 0.00771 0.00757 0.98768 D45 -0.99592 0.00517 0.00000 0.03358 0.03380 -0.96212 D46 3.13850 0.00337 0.00000 0.03481 0.03494 -3.10975 D47 -1.09654 -0.00139 0.00000 -0.01185 -0.01185 -1.10838 D48 -3.07257 0.00702 0.00000 0.01402 0.01438 -3.05819 D49 1.06185 0.00522 0.00000 0.01524 0.01552 1.07737 D50 3.08943 -0.00261 0.00000 0.00996 0.00968 3.09911 D51 1.11340 0.00580 0.00000 0.03582 0.03591 1.14930 D52 -1.03537 0.00400 0.00000 0.03705 0.03705 -0.99832 D53 -0.00230 0.00042 0.00000 0.00456 0.00455 0.00225 D54 -2.32736 0.00396 0.00000 0.04778 0.04794 -2.27942 D55 1.89983 0.00846 0.00000 0.05995 0.05994 1.95977 D56 -1.88137 -0.00844 0.00000 -0.05722 -0.05725 -1.93863 D57 2.07675 -0.00489 0.00000 -0.01401 -0.01386 2.06289 D58 0.02075 -0.00039 0.00000 -0.00184 -0.00186 0.01889 D59 2.34596 -0.00368 0.00000 -0.04526 -0.04545 2.30051 D60 0.02090 -0.00013 0.00000 -0.00204 -0.00205 0.01884 D61 -2.03510 0.00436 0.00000 0.01013 0.00995 -2.02515 D62 -0.00490 0.00095 0.00000 0.00799 0.00773 0.00283 D63 1.82305 0.00389 0.00000 -0.01756 -0.01752 1.80553 D64 -1.99888 0.00995 0.00000 0.06519 0.06628 -1.93260 D65 -1.80961 -0.00332 0.00000 0.01966 0.01952 -1.79009 D66 0.01834 -0.00038 0.00000 -0.00588 -0.00573 0.01261 D67 2.47960 0.00567 0.00000 0.07686 0.07807 2.55767 D68 1.99451 -0.00860 0.00000 -0.05397 -0.05591 1.93860 D69 -2.46072 -0.00566 0.00000 -0.07952 -0.08116 -2.54188 D70 0.00054 0.00039 0.00000 0.00323 0.00264 0.00317 D71 1.12899 0.00683 0.00000 0.03567 0.03624 1.16524 D72 -1.81878 -0.00012 0.00000 -0.02192 -0.02135 -1.84013 D73 3.08216 -0.00290 0.00000 0.00878 0.00978 3.09194 D74 0.13438 -0.00986 0.00000 -0.04881 -0.04781 0.08657 D75 -0.78223 0.01044 0.00000 0.12313 0.12221 -0.66002 D76 2.55318 0.00349 0.00000 0.06554 0.06461 2.61780 D77 -1.09184 -0.00815 0.00000 -0.04285 -0.04278 -1.13462 D78 1.81695 0.00080 0.00000 0.02920 0.02849 1.84545 D79 -3.07308 0.00217 0.00000 -0.01354 -0.01405 -3.08713 D80 -0.16429 0.01112 0.00000 0.05851 0.05723 -0.10706 D81 0.78183 -0.01009 0.00000 -0.11981 -0.11958 0.66225 D82 -2.59256 -0.00113 0.00000 -0.04777 -0.04830 -2.64087 D83 0.23284 -0.00935 0.00000 -0.07489 -0.07580 0.15704 D84 -3.08088 -0.00337 0.00000 -0.02602 -0.02623 -3.10711 D85 -0.22327 0.00902 0.00000 0.07278 0.07347 -0.14980 D86 3.07302 0.00281 0.00000 0.02637 0.02717 3.10019 Item Value Threshold Converged? Maximum Force 0.100593 0.000450 NO RMS Force 0.010940 0.000300 NO Maximum Displacement 0.170841 0.001800 NO RMS Displacement 0.038520 0.001200 NO Predicted change in Energy=-2.617611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139730 -0.262765 -1.118599 2 6 0 0.138947 -1.249874 -1.124617 3 6 0 0.809173 1.042552 -0.808766 4 6 0 -1.163648 -0.903157 -0.820746 5 6 0 -1.642944 0.476555 -1.083341 6 6 0 -0.562948 1.542779 -1.075241 7 6 0 0.259767 0.592567 1.389700 8 6 0 -0.703433 -0.353451 1.376565 9 6 0 -0.088349 -1.649582 1.738070 10 6 0 1.541005 -0.079668 1.747360 11 8 0 2.698530 0.289925 1.853711 12 8 0 -0.461475 -2.806442 1.832360 13 1 0 2.152694 -0.482326 -1.489437 14 1 0 0.346315 -2.263108 -1.501648 15 1 0 1.617548 1.786047 -0.717066 16 1 0 -1.917144 -1.702687 -0.734019 17 1 0 -2.006946 0.375559 -2.149441 18 1 0 -2.525690 0.766826 -0.464493 19 1 0 -0.845696 2.412943 -0.434142 20 1 0 -0.458357 1.931802 -2.131070 21 1 0 0.013978 1.611178 1.708896 22 1 0 -1.725279 -0.098710 1.681560 23 8 0 1.318145 -1.471290 1.831697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405698 0.000000 3 C 1.381708 2.409187 0.000000 4 C 2.409225 1.381775 2.770911 0.000000 5 C 2.879429 2.481410 2.531525 1.484010 0.000000 6 C 2.482132 2.879931 1.484572 2.531444 1.517659 7 C 2.792400 3.119452 2.310322 3.024793 3.122450 8 C 3.103436 2.787308 3.002078 2.311309 2.760928 9 C 3.404702 2.899381 3.813070 2.874188 3.859739 10 C 2.899701 3.403440 2.885955 3.819482 4.296484 11 O 3.401463 4.218161 3.350358 4.846914 5.244949 12 O 4.212162 3.395162 4.837856 3.339837 4.547004 13 H 1.100829 2.185727 2.143272 3.409160 3.935890 14 H 2.185773 1.100817 3.409063 2.143148 3.411434 15 H 2.141768 3.401349 1.102118 3.870093 3.532667 16 H 3.400846 2.141289 3.869720 1.102056 2.224029 17 H 3.372189 2.880478 3.189485 2.027732 1.131047 18 H 3.863058 3.406337 3.363906 2.184243 1.116454 19 H 3.401442 3.855191 2.181033 3.353665 2.192410 20 H 2.897430 3.390100 2.036144 3.201777 2.149122 21 H 3.574033 4.028651 2.700795 3.756031 3.439381 22 H 4.009499 3.560217 3.731977 2.687768 2.825311 23 O 3.193214 3.190506 3.681101 3.676618 4.589073 6 7 8 9 10 6 C 0.000000 7 C 2.766893 0.000000 8 C 3.102705 1.350139 0.000000 9 C 4.281487 2.295600 1.479517 0.000000 10 C 3.876342 1.490434 2.291276 2.262633 0.000000 11 O 4.559127 2.500892 3.494989 3.397315 1.219743 12 O 5.232606 3.502771 2.506683 1.219197 3.384147 13 H 3.412817 3.609432 4.048214 4.098971 3.318607 14 H 3.936159 4.064759 3.610107 3.325827 4.092768 15 H 2.223069 2.776045 3.787835 4.554264 3.091948 16 H 3.533175 3.810159 2.783540 3.075474 4.555242 17 H 2.145096 4.208396 3.829272 4.784868 5.289636 18 H 2.197151 3.350697 2.822258 4.078106 4.706045 19 H 1.117202 2.803964 3.309355 4.668639 4.082695 20 H 1.130067 3.834719 4.193560 5.285211 4.804755 21 H 2.844107 1.095384 2.117756 3.262496 2.278652 22 H 3.412543 2.122134 1.096396 2.255646 3.267002 23 O 4.590579 2.361151 2.354461 1.420837 1.411876 11 12 13 14 15 11 O 0.000000 12 O 4.424204 0.000000 13 H 3.474327 4.823870 0.000000 14 H 4.827973 3.473233 2.536600 0.000000 15 H 3.164774 5.649147 2.455291 4.315931 0.000000 16 H 5.654316 3.150166 4.315498 2.454908 4.966447 17 H 6.178516 5.326195 4.298160 3.594445 4.144651 18 H 5.735327 4.722792 4.949563 4.301697 4.274229 19 H 4.722606 5.703213 4.299601 4.942257 2.557463 20 H 5.342300 6.177357 3.613487 4.317515 2.515955 21 H 2.995580 4.444848 4.380206 5.042632 2.913299 22 H 4.444182 2.991949 5.024048 4.371376 4.525506 23 O 2.237818 2.224787 3.564331 3.561267 4.146816 16 17 18 19 20 16 H 0.000000 17 H 2.516067 0.000000 18 H 2.557628 1.805889 0.000000 19 H 4.263371 2.905458 2.352234 0.000000 20 H 4.158043 2.195531 2.899744 1.805850 0.000000 21 H 4.547391 4.527433 3.447675 2.444274 3.882169 22 H 2.905955 3.870508 2.448541 3.399744 4.501579 23 O 4.135642 5.506046 5.005669 4.990341 5.517292 21 22 23 21 H 0.000000 22 H 2.439155 0.000000 23 O 3.349260 3.341997 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837838 0.705441 1.413328 2 6 0 0.842666 -0.700249 1.414306 3 6 0 1.320746 1.388946 0.313901 4 6 0 1.330424 -1.381948 0.315815 5 6 0 2.358801 -0.752511 -0.549364 6 6 0 2.352774 0.765134 -0.551967 7 6 0 -0.355859 0.684466 -1.110983 8 6 0 -0.343688 -0.665614 -1.107688 9 6 0 -1.471730 -1.139627 -0.275940 10 6 0 -1.495713 1.122797 -0.256588 11 8 0 -1.922046 2.205681 0.108617 12 8 0 -1.895874 -2.218440 0.101821 13 1 0 0.585880 1.270621 2.323774 14 1 0 0.596056 -1.265957 2.325873 15 1 0 1.225082 2.486616 0.288771 16 1 0 1.237735 -2.479815 0.290837 17 1 0 3.306382 -1.083531 -0.028036 18 1 0 2.391336 -1.175107 -1.582236 19 1 0 2.362558 1.176937 -1.590458 20 1 0 3.304637 1.111877 -0.051190 21 1 0 -0.044831 1.226578 -2.010562 22 1 0 -0.020765 -1.212441 -2.001436 23 8 0 -2.082283 -0.014338 0.340281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2354381 0.8635005 0.6616318 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9656071201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001127 -0.003074 -0.003276 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.302440850311E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001802719 0.019472911 -0.012935243 2 6 -0.019396693 -0.001379260 -0.013080345 3 6 0.003817280 -0.010884612 -0.001554889 4 6 0.011389696 -0.004095027 -0.000760526 5 6 -0.000532861 -0.004489405 -0.006958591 6 6 0.003854332 0.001195401 -0.003931043 7 6 0.025558587 0.029064990 0.025130934 8 6 -0.038383563 -0.021701286 0.026245025 9 6 0.011556440 -0.019531792 -0.021946502 10 6 0.014528102 -0.001601185 -0.020790776 11 8 0.000867821 0.001289309 0.006048361 12 8 -0.004899886 -0.000563945 0.006413431 13 1 0.003105088 -0.005527803 0.010995133 14 1 0.005447351 -0.003278080 0.011076558 15 1 -0.002944472 0.001582499 0.004010197 16 1 -0.001680788 0.003020803 0.003958875 17 1 -0.005757827 0.005369195 -0.001313999 18 1 0.001778703 -0.000620642 0.003690623 19 1 0.000739466 -0.001479336 0.003195063 20 1 -0.004953470 0.005204102 -0.001235284 21 1 0.010910404 0.007689811 -0.014001865 22 1 -0.007372836 -0.008999522 -0.014265613 23 8 -0.009433592 0.010262874 0.012010477 ------------------------------------------------------------------- Cartesian Forces: Max 0.038383563 RMS 0.011776595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047365850 RMS 0.005502174 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03089 -0.00003 0.00117 0.00137 0.00366 Eigenvalues --- 0.00819 0.00957 0.00984 0.01186 0.01419 Eigenvalues --- 0.01523 0.01737 0.01913 0.02120 0.02187 Eigenvalues --- 0.02422 0.02685 0.02763 0.03311 0.03684 Eigenvalues --- 0.03948 0.04106 0.04460 0.04592 0.04963 Eigenvalues --- 0.05112 0.05433 0.06842 0.07047 0.07986 Eigenvalues --- 0.08118 0.08918 0.09462 0.10286 0.10453 Eigenvalues --- 0.11514 0.12750 0.15874 0.16546 0.17921 Eigenvalues --- 0.26814 0.28672 0.32840 0.32885 0.33213 Eigenvalues --- 0.33306 0.33921 0.34199 0.34813 0.35192 Eigenvalues --- 0.35610 0.35737 0.35877 0.41068 0.45933 Eigenvalues --- 0.48879 0.50428 0.50960 0.54228 0.64066 Eigenvalues --- 1.07386 1.24731 1.28269 Eigenvectors required to have negative eigenvalues: R7 R10 D5 D11 D17 1 -0.56117 -0.55034 -0.14606 0.14455 0.13990 D35 D69 D67 D8 D14 1 -0.13768 0.13447 -0.13281 -0.12229 0.12041 RFO step: Lambda0=2.786669687D-03 Lambda=-3.03641342D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.04363462 RMS(Int)= 0.00117219 Iteration 2 RMS(Cart)= 0.00119988 RMS(Int)= 0.00038604 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00038604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65638 0.01028 0.00000 -0.00416 -0.00383 2.65256 R2 2.61105 -0.00652 0.00000 0.00741 0.00750 2.61855 R3 2.08027 0.00026 0.00000 -0.00064 -0.00064 2.07962 R4 2.61118 -0.00643 0.00000 0.00751 0.00774 2.61891 R5 2.08024 0.00025 0.00000 -0.00064 -0.00064 2.07960 R6 2.80543 0.00553 0.00000 0.00476 0.00477 2.81020 R7 4.36588 -0.00012 0.00000 -0.16002 -0.16020 4.20568 R8 2.08270 -0.00076 0.00000 -0.00066 -0.00066 2.08204 R9 2.80437 0.00572 0.00000 0.00497 0.00491 2.80929 R10 4.36774 -0.00006 0.00000 -0.14958 -0.14957 4.21817 R11 2.08258 -0.00073 0.00000 -0.00068 -0.00068 2.08191 R12 2.86796 0.00758 0.00000 0.08248 0.08242 2.95038 R13 2.13737 0.00261 0.00000 -0.00271 -0.00271 2.13466 R14 2.10979 0.00048 0.00000 0.00067 0.00067 2.11046 R15 2.11121 0.00049 0.00000 0.00028 0.00028 2.11148 R16 2.13552 0.00249 0.00000 -0.00214 -0.00214 2.13337 R17 2.55139 0.04737 0.00000 0.05994 0.05989 2.61128 R18 2.81651 0.00339 0.00000 0.00170 0.00180 2.81831 R19 2.06998 0.00062 0.00000 -0.00464 -0.00464 2.06533 R20 2.79588 0.00813 0.00000 0.01367 0.01370 2.80958 R21 2.07189 0.00081 0.00000 -0.00539 -0.00539 2.06649 R22 2.30395 0.00253 0.00000 0.00205 0.00205 2.30600 R23 2.68499 0.00222 0.00000 -0.01603 -0.01624 2.66875 R24 2.30498 0.00174 0.00000 -0.00025 -0.00025 2.30473 R25 2.66806 0.00314 0.00000 0.01288 0.01275 2.68081 A1 2.08752 0.00137 0.00000 -0.00122 -0.00173 2.08579 A2 2.11020 -0.00390 0.00000 -0.00249 -0.00409 2.10611 A3 2.07614 0.00322 0.00000 0.01540 0.01384 2.08998 A4 2.08749 0.00143 0.00000 -0.00078 -0.00115 2.08634 A5 2.11029 -0.00393 0.00000 -0.00308 -0.00475 2.10554 A6 2.07586 0.00320 0.00000 0.01568 0.01405 2.08991 A7 2.09346 -0.00052 0.00000 0.00285 0.00282 2.09627 A8 1.65718 0.00299 0.00000 0.02302 0.02304 1.68022 A9 2.07201 0.00103 0.00000 0.01125 0.01148 2.08349 A10 1.58744 0.00030 0.00000 0.00446 0.00437 1.59181 A11 2.05504 0.00039 0.00000 -0.01099 -0.01125 2.04379 A12 1.79943 -0.00579 0.00000 -0.03632 -0.03645 1.76297 A13 2.09305 -0.00064 0.00000 0.00196 0.00186 2.09491 A14 1.65193 0.00305 0.00000 0.02484 0.02494 1.67686 A15 2.07123 0.00106 0.00000 0.01186 0.01208 2.08331 A16 1.58221 0.00032 0.00000 0.00820 0.00817 1.59038 A17 2.05737 0.00043 0.00000 -0.01111 -0.01130 2.04608 A18 1.80685 -0.00580 0.00000 -0.04091 -0.04112 1.76573 A19 2.00688 -0.00047 0.00000 -0.01730 -0.01756 1.98931 A20 1.75963 0.00588 0.00000 0.05050 0.05061 1.81024 A21 1.98123 -0.00290 0.00000 -0.01702 -0.01778 1.96344 A22 1.87212 -0.00266 0.00000 0.00664 0.00669 1.87881 A23 1.95740 0.00146 0.00000 -0.01300 -0.01380 1.94359 A24 1.86630 -0.00098 0.00000 0.00064 0.00089 1.86720 A25 2.00639 -0.00036 0.00000 -0.01728 -0.01738 1.98901 A26 1.97507 -0.00290 0.00000 -0.01525 -0.01588 1.95919 A27 1.77027 0.00547 0.00000 0.04677 0.04680 1.81708 A28 1.94998 0.00178 0.00000 -0.01130 -0.01205 1.93793 A29 1.87835 -0.00292 0.00000 0.00520 0.00528 1.88363 A30 1.86653 -0.00088 0.00000 0.00048 0.00069 1.86722 A31 1.87221 -0.00425 0.00000 0.01276 0.01271 1.88492 A32 1.68280 0.00432 0.00000 0.03120 0.03110 1.71390 A33 1.72089 -0.00660 0.00000 -0.07623 -0.07591 1.64498 A34 1.87505 -0.00260 0.00000 -0.00558 -0.00588 1.86917 A35 2.08786 0.00805 0.00000 0.04730 0.04723 2.13509 A36 2.14407 -0.00144 0.00000 -0.01897 -0.01923 2.12484 A37 1.89436 -0.00467 0.00000 -0.00464 -0.00462 1.88974 A38 1.67771 0.00460 0.00000 0.03535 0.03537 1.71309 A39 1.70534 -0.00634 0.00000 -0.06543 -0.06483 1.64052 A40 1.89111 -0.00432 0.00000 -0.01101 -0.01101 1.88010 A41 2.09369 0.00821 0.00000 0.04305 0.04247 2.13616 A42 2.12121 0.00011 0.00000 -0.00856 -0.00862 2.11259 A43 2.37882 0.00004 0.00000 -0.01928 -0.01967 2.35915 A44 1.89411 -0.00497 0.00000 0.00881 0.00834 1.90245 A45 2.00086 0.00559 0.00000 0.01712 0.01684 2.01769 A46 2.34626 0.00318 0.00000 0.00752 0.00724 2.35350 A47 1.89991 -0.00413 0.00000 0.00254 0.00228 1.90219 A48 2.03002 0.00148 0.00000 -0.00519 -0.00551 2.02450 A49 1.85043 0.01749 0.00000 0.01421 0.01381 1.86423 D1 0.00012 0.00008 0.00000 0.00057 0.00057 0.00069 D2 2.99208 0.00575 0.00000 0.09396 0.09334 3.08543 D3 -2.99355 -0.00563 0.00000 -0.09286 -0.09226 -3.08581 D4 -0.00159 0.00005 0.00000 0.00053 0.00051 -0.00108 D5 -0.47840 0.00086 0.00000 -0.04151 -0.04167 -0.52007 D6 1.16162 0.00288 0.00000 -0.02254 -0.02263 1.13899 D7 3.04429 -0.00182 0.00000 -0.04818 -0.04828 2.99601 D8 2.51817 0.00585 0.00000 0.04860 0.04879 2.56695 D9 -2.12500 0.00787 0.00000 0.06757 0.06782 -2.05718 D10 -0.24234 0.00316 0.00000 0.04194 0.04218 -0.20016 D11 0.47943 -0.00083 0.00000 0.04217 0.04237 0.52180 D12 -1.15142 -0.00289 0.00000 0.01799 0.01803 -1.13338 D13 -3.03940 0.00177 0.00000 0.04776 0.04787 -2.99154 D14 -2.51550 -0.00578 0.00000 -0.04779 -0.04795 -2.56345 D15 2.13685 -0.00785 0.00000 -0.07197 -0.07229 2.06455 D16 0.24886 -0.00318 0.00000 -0.04221 -0.04246 0.20640 D17 0.45607 -0.00150 0.00000 0.03383 0.03379 0.48985 D18 2.72554 -0.00206 0.00000 -0.01377 -0.01354 2.71200 D19 -1.56449 -0.00122 0.00000 0.00667 0.00670 -1.55779 D20 -1.22412 -0.00509 0.00000 0.00438 0.00428 -1.21984 D21 1.04536 -0.00565 0.00000 -0.04321 -0.04306 1.00231 D22 3.03851 -0.00481 0.00000 -0.02278 -0.02281 3.01570 D23 -3.06299 0.00130 0.00000 0.04516 0.04505 -3.01794 D24 -0.79351 0.00074 0.00000 -0.00244 -0.00229 -0.79580 D25 1.19964 0.00158 0.00000 0.01800 0.01796 1.21760 D26 -0.99369 0.00117 0.00000 0.01120 0.01104 -0.98265 D27 0.93539 -0.00100 0.00000 0.01991 0.02005 0.95544 D28 3.11150 -0.00296 0.00000 -0.01006 -0.01039 3.10112 D29 1.10367 0.00089 0.00000 0.01616 0.01625 1.11992 D30 3.03275 -0.00129 0.00000 0.02486 0.02526 3.05801 D31 -1.07432 -0.00324 0.00000 -0.00511 -0.00518 -1.07950 D32 -3.10587 0.00052 0.00000 0.00064 0.00076 -3.10511 D33 -1.17679 -0.00166 0.00000 0.00934 0.00977 -1.16703 D34 0.99932 -0.00361 0.00000 -0.02062 -0.02066 0.97865 D35 -0.45953 0.00107 0.00000 -0.03821 -0.03815 -0.49768 D36 1.54737 0.00127 0.00000 -0.00729 -0.00734 1.54003 D37 -2.74639 0.00226 0.00000 0.01495 0.01468 -2.73171 D38 1.21151 0.00474 0.00000 -0.00460 -0.00437 1.20714 D39 -3.06477 0.00494 0.00000 0.02631 0.02644 -3.03833 D40 -1.07535 0.00593 0.00000 0.04855 0.04846 -1.02689 D41 3.05636 -0.00164 0.00000 -0.04860 -0.04843 3.00793 D42 -1.21993 -0.00145 0.00000 -0.01768 -0.01762 -1.23755 D43 0.76950 -0.00046 0.00000 0.00456 0.00440 0.77390 D44 0.98768 -0.00178 0.00000 -0.01024 -0.01024 0.97745 D45 -0.96212 0.00221 0.00000 -0.01143 -0.01146 -0.97359 D46 -3.10975 0.00240 0.00000 0.00337 0.00415 -3.10560 D47 -1.10838 -0.00135 0.00000 -0.01453 -0.01488 -1.12326 D48 -3.05819 0.00264 0.00000 -0.01572 -0.01611 -3.07430 D49 1.07737 0.00283 0.00000 -0.00092 -0.00049 1.07688 D50 3.09911 -0.00105 0.00000 0.00068 0.00030 3.09941 D51 1.14930 0.00295 0.00000 -0.00050 -0.00093 1.14837 D52 -0.99832 0.00313 0.00000 0.01429 0.01469 -0.98364 D53 0.00225 0.00032 0.00000 0.00306 0.00307 0.00531 D54 -2.27942 0.00313 0.00000 0.05184 0.05165 -2.22777 D55 1.95977 0.00499 0.00000 0.05442 0.05437 2.01414 D56 -1.93863 -0.00495 0.00000 -0.05364 -0.05357 -1.99220 D57 2.06289 -0.00214 0.00000 -0.00486 -0.00499 2.05790 D58 0.01889 -0.00028 0.00000 -0.00228 -0.00227 0.01663 D59 2.30051 -0.00293 0.00000 -0.05127 -0.05104 2.24947 D60 0.01884 -0.00012 0.00000 -0.00248 -0.00246 0.01638 D61 -2.02515 0.00174 0.00000 0.00010 0.00026 -2.02489 D62 0.00283 0.00029 0.00000 -0.00047 -0.00040 0.00242 D63 1.80553 0.00172 0.00000 0.03305 0.03310 1.83863 D64 -1.93260 0.00721 0.00000 0.06254 0.06331 -1.86929 D65 -1.79009 -0.00186 0.00000 -0.03819 -0.03799 -1.82809 D66 0.01261 -0.00043 0.00000 -0.00467 -0.00449 0.00812 D67 2.55767 0.00505 0.00000 0.02482 0.02572 2.58339 D68 1.93860 -0.00679 0.00000 -0.06237 -0.06293 1.87567 D69 -2.54188 -0.00536 0.00000 -0.02885 -0.02943 -2.57131 D70 0.00317 0.00012 0.00000 0.00065 0.00079 0.00396 D71 1.16524 0.00329 0.00000 -0.00529 -0.00492 1.16032 D72 -1.84013 -0.00179 0.00000 -0.05197 -0.05167 -1.89180 D73 3.09194 -0.00026 0.00000 0.01886 0.01917 3.11111 D74 0.08657 -0.00534 0.00000 -0.02783 -0.02758 0.05899 D75 -0.66002 0.00878 0.00000 0.07166 0.07140 -0.58863 D76 2.61780 0.00369 0.00000 0.02497 0.02465 2.64245 D77 -1.13462 -0.00427 0.00000 -0.01850 -0.01853 -1.15315 D78 1.84545 0.00181 0.00000 0.04056 0.04029 1.88574 D79 -3.08713 0.00002 0.00000 -0.02490 -0.02480 -3.11193 D80 -0.10706 0.00610 0.00000 0.03416 0.03402 -0.07304 D81 0.66225 -0.00884 0.00000 -0.07603 -0.07543 0.58682 D82 -2.64087 -0.00276 0.00000 -0.01697 -0.01661 -2.65748 D83 0.15704 -0.00726 0.00000 -0.04861 -0.04884 0.10820 D84 -3.10711 -0.00298 0.00000 -0.00742 -0.00652 -3.11363 D85 -0.14980 0.00700 0.00000 0.04630 0.04650 -0.10330 D86 3.10019 0.00271 0.00000 0.00816 0.00865 3.10884 Item Value Threshold Converged? Maximum Force 0.047366 0.000450 NO RMS Force 0.005502 0.000300 NO Maximum Displacement 0.261578 0.001800 NO RMS Displacement 0.043682 0.001200 NO Predicted change in Energy=-1.387869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140398 -0.261522 -1.142174 2 6 0 0.141572 -1.247728 -1.148536 3 6 0 0.813136 1.039070 -0.793654 4 6 0 -1.157545 -0.906658 -0.807066 5 6 0 -1.661877 0.465508 -1.076918 6 6 0 -0.551721 1.563231 -1.065439 7 6 0 0.273116 0.595892 1.319410 8 6 0 -0.712014 -0.373102 1.314104 9 6 0 -0.086298 -1.656881 1.727469 10 6 0 1.542614 -0.071789 1.727834 11 8 0 2.698459 0.290980 1.868785 12 8 0 -0.476029 -2.805190 1.863814 13 1 0 2.166607 -0.499811 -1.460276 14 1 0 0.369212 -2.274420 -1.472787 15 1 0 1.616781 1.779813 -0.654548 16 1 0 -1.907766 -1.702380 -0.673904 17 1 0 -2.067560 0.399715 -2.129118 18 1 0 -2.516696 0.744549 -0.414589 19 1 0 -0.825953 2.403853 -0.382341 20 1 0 -0.478742 1.994463 -2.106209 21 1 0 0.065505 1.639134 1.570475 22 1 0 -1.754592 -0.149928 1.557120 23 8 0 1.303314 -1.461126 1.885841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403673 0.000000 3 C 1.385678 2.409644 0.000000 4 C 2.410195 1.385869 2.769408 0.000000 5 C 2.895786 2.488521 2.556346 1.486611 0.000000 6 C 2.489755 2.896387 1.487093 2.556195 1.561274 7 C 2.747131 3.083342 2.225549 2.970917 3.082790 8 C 3.078502 2.749213 2.960229 2.232160 2.706011 9 C 3.418576 2.913886 3.799105 2.852064 3.853774 10 C 2.904259 3.408703 2.850272 3.796522 4.292329 11 O 3.434921 4.243763 3.347038 4.843891 5.264994 12 O 4.256647 3.446936 4.847929 3.347012 4.555393 13 H 1.100488 2.181130 2.155092 3.412065 3.966874 14 H 2.180778 1.100479 3.411378 2.155213 3.433546 15 H 2.152154 3.403862 1.101769 3.864876 3.557442 16 H 3.403918 2.152154 3.864349 1.101698 2.218698 17 H 3.420861 2.925043 3.238927 2.069434 1.129615 18 H 3.862110 3.402093 3.364255 2.174354 1.116807 19 H 3.398250 3.854504 2.172194 3.354076 2.222248 20 H 2.939464 3.437111 2.074735 3.250392 2.190194 21 H 3.482291 3.966457 2.551105 3.691830 3.371934 22 H 3.959748 3.481547 3.678733 2.553131 2.706569 23 O 3.261053 3.256167 3.697424 3.689852 4.613266 6 7 8 9 10 6 C 0.000000 7 C 2.702519 0.000000 8 C 3.072019 1.381832 0.000000 9 C 4.287899 2.317472 1.486768 0.000000 10 C 3.855114 1.491385 2.311992 2.272855 0.000000 11 O 4.559820 2.505408 3.518522 3.401324 1.219609 12 O 5.260167 3.524904 2.504580 1.220284 3.400719 13 H 3.435309 3.537305 3.999961 4.071376 3.276677 14 H 3.967571 4.005532 3.542713 3.290969 4.058624 15 H 2.217687 2.665261 3.732817 4.515014 3.018224 16 H 3.557580 3.743208 2.673757 3.014367 4.509134 17 H 2.186997 4.172481 3.780281 4.798776 5.303937 18 H 2.225977 3.288146 2.737591 4.032631 4.662015 19 H 1.117349 2.715260 3.256131 4.635510 4.023898 20 H 1.128933 3.775733 4.166332 5.308806 4.801580 21 H 2.708277 1.092928 2.172408 3.303242 2.265805 22 H 3.355537 2.173558 1.093541 2.254580 3.302546 23 O 4.614969 2.369277 2.360556 1.412241 1.418621 11 12 13 14 15 11 O 0.000000 12 O 4.434373 0.000000 13 H 3.462783 4.831963 0.000000 14 H 4.813810 3.482679 2.525870 0.000000 15 H 3.123118 5.634204 2.479555 4.320040 0.000000 16 H 5.626372 3.115457 4.320308 2.479934 4.954642 17 H 6.221735 5.361706 4.380030 3.676904 4.201594 18 H 5.711161 4.685733 4.957340 4.308413 4.267901 19 H 4.685433 5.683466 4.306811 4.950124 2.535838 20 H 5.366287 6.228785 3.692764 4.398137 2.558244 21 H 2.973038 4.486795 4.263234 4.966848 2.716059 22 H 4.485665 2.962971 4.960130 4.266655 4.470070 23 O 2.239775 2.230035 3.586906 3.579717 4.129833 16 17 18 19 20 16 H 0.000000 17 H 2.561637 0.000000 18 H 2.534857 1.805614 0.000000 19 H 4.256345 2.934176 2.369164 0.000000 20 H 4.214292 2.251242 2.928672 1.805513 0.000000 21 H 4.482940 4.446697 3.377650 2.278811 3.733694 22 H 2.722322 3.740107 2.295328 3.338514 4.432402 23 O 4.113579 5.562860 4.974883 4.961501 5.572547 21 22 23 21 H 0.000000 22 H 2.552190 0.000000 23 O 3.353094 3.343364 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853807 0.709050 1.427691 2 6 0 0.851126 -0.694600 1.435348 3 6 0 1.310064 1.384566 0.307150 4 6 0 1.305470 -1.384793 0.322766 5 6 0 2.353056 -0.787553 -0.546647 6 6 0 2.353316 0.773673 -0.558807 7 6 0 -0.300125 0.694080 -1.065289 8 6 0 -0.301864 -0.687741 -1.060396 9 6 0 -1.474501 -1.136014 -0.263871 10 6 0 -1.472782 1.136831 -0.257157 11 8 0 -1.923925 2.217561 0.083339 12 8 0 -1.927141 -2.216806 0.076861 13 1 0 0.546598 1.275879 2.319544 14 1 0 0.542637 -1.249946 2.333946 15 1 0 1.184090 2.477421 0.246359 16 1 0 1.171241 -2.477134 0.272651 17 1 0 3.320425 -1.126487 -0.071937 18 1 0 2.335559 -1.202401 -1.583399 19 1 0 2.318827 1.166613 -1.604216 20 1 0 3.326421 1.124480 -0.106599 21 1 0 0.064096 1.275130 -1.916298 22 1 0 0.064200 -1.277038 -1.905712 23 8 0 -2.116371 -0.004694 0.286167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355673 0.8654185 0.6582218 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0280732801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001665 0.003370 0.002596 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.416819131463E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001906730 0.007036711 -0.011192180 2 6 -0.007152925 0.001968808 -0.011162438 3 6 -0.002890736 -0.005596188 0.002892512 4 6 0.006381842 0.002733859 0.003627896 5 6 0.016888136 0.013014388 -0.007257689 6 6 -0.013613404 -0.016261439 -0.005699684 7 6 0.011969050 0.008512991 0.015741856 8 6 -0.014395967 -0.009452999 0.015874322 9 6 0.005657262 -0.008886413 -0.013876214 10 6 0.005798079 -0.006110349 -0.012357601 11 8 -0.000028769 0.000903203 0.003757022 12 8 -0.002544803 -0.000024765 0.004008265 13 1 0.001903561 -0.003688220 0.007944547 14 1 0.003597611 -0.002057172 0.008059724 15 1 -0.001500572 0.000932581 0.002111541 16 1 -0.000982835 0.001576520 0.002112045 17 1 -0.001922254 0.004297168 0.000832955 18 1 0.002242344 0.000638753 0.002177033 19 1 -0.000567123 -0.001949269 0.001753146 20 1 -0.004119220 0.001495415 0.000760246 21 1 0.006215477 0.004009571 -0.008066014 22 1 -0.003964479 -0.005309702 -0.008383631 23 8 -0.005063544 0.012216549 0.006342341 ------------------------------------------------------------------- Cartesian Forces: Max 0.016888136 RMS 0.007343346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020707110 RMS 0.003205475 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03715 -0.00003 0.00121 0.00162 0.00381 Eigenvalues --- 0.00837 0.00957 0.00977 0.01189 0.01419 Eigenvalues --- 0.01673 0.01763 0.02034 0.02111 0.02386 Eigenvalues --- 0.02413 0.02678 0.02717 0.03595 0.03707 Eigenvalues --- 0.04001 0.04278 0.04456 0.04596 0.04968 Eigenvalues --- 0.05089 0.05557 0.06838 0.07254 0.08060 Eigenvalues --- 0.08090 0.08939 0.09428 0.09958 0.10407 Eigenvalues --- 0.11442 0.12678 0.15861 0.16507 0.20224 Eigenvalues --- 0.26757 0.28722 0.32838 0.32907 0.33166 Eigenvalues --- 0.33302 0.33920 0.34197 0.34857 0.35190 Eigenvalues --- 0.35614 0.35796 0.35873 0.41026 0.46023 Eigenvalues --- 0.48934 0.50379 0.50915 0.54229 0.64076 Eigenvalues --- 1.07453 1.24731 1.28264 Eigenvectors required to have negative eigenvalues: R7 R10 D5 D11 D17 1 0.55606 0.55027 0.15400 -0.15234 -0.14982 D35 D69 D67 D19 D36 1 0.14866 -0.12319 0.12226 -0.10985 0.10796 RFO step: Lambda0=1.337817561D-05 Lambda=-1.79585570D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.06208819 RMS(Int)= 0.00270174 Iteration 2 RMS(Cart)= 0.00264953 RMS(Int)= 0.00107329 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00107328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65256 -0.00201 0.00000 0.00451 0.00403 2.65659 R2 2.61855 -0.00332 0.00000 -0.00684 -0.00705 2.61151 R3 2.07962 0.00028 0.00000 -0.00164 -0.00164 2.07798 R4 2.61891 -0.00354 0.00000 -0.00713 -0.00738 2.61154 R5 2.07960 0.00029 0.00000 -0.00157 -0.00157 2.07804 R6 2.81020 0.00306 0.00000 0.00913 0.00902 2.81922 R7 4.20568 -0.00036 0.00000 0.01896 0.01908 4.22476 R8 2.08204 -0.00020 0.00000 -0.00036 -0.00036 2.08168 R9 2.80929 0.00310 0.00000 0.00971 0.00983 2.81912 R10 4.21817 -0.00080 0.00000 0.00438 0.00453 4.22271 R11 2.08191 -0.00021 0.00000 -0.00043 -0.00043 2.08148 R12 2.95038 -0.02071 0.00000 -0.13341 -0.13341 2.81697 R13 2.13466 -0.00034 0.00000 -0.00216 -0.00216 2.13251 R14 2.11046 -0.00027 0.00000 0.00936 0.00936 2.11982 R15 2.11148 -0.00026 0.00000 0.00893 0.00893 2.12041 R16 2.13337 -0.00040 0.00000 -0.00137 -0.00137 2.13200 R17 2.61128 0.01646 0.00000 0.04042 0.04076 2.65204 R18 2.81831 -0.00069 0.00000 -0.00360 -0.00368 2.81463 R19 2.06533 0.00079 0.00000 -0.00160 -0.00160 2.06373 R20 2.80958 0.00108 0.00000 0.00380 0.00379 2.81338 R21 2.06649 0.00083 0.00000 -0.00233 -0.00233 2.06416 R22 2.30600 0.00128 0.00000 -0.00168 -0.00168 2.30432 R23 2.66875 0.00098 0.00000 0.00935 0.00949 2.67823 R24 2.30473 0.00068 0.00000 0.00153 0.00153 2.30626 R25 2.68081 -0.00405 0.00000 -0.01906 -0.01897 2.66183 A1 2.08579 -0.00101 0.00000 -0.01721 -0.01814 2.06765 A2 2.10611 -0.00143 0.00000 0.00403 0.00064 2.10675 A3 2.08998 0.00260 0.00000 0.01951 0.01612 2.10610 A4 2.08634 -0.00098 0.00000 -0.01758 -0.01854 2.06780 A5 2.10554 -0.00140 0.00000 0.00415 0.00078 2.10632 A6 2.08991 0.00255 0.00000 0.01996 0.01657 2.10648 A7 2.09627 -0.00077 0.00000 -0.00304 -0.00145 2.09482 A8 1.68022 0.00240 0.00000 -0.04629 -0.04645 1.63377 A9 2.08349 -0.00007 0.00000 0.01569 0.01250 2.09599 A10 1.59181 0.00100 0.00000 0.08848 0.08745 1.67926 A11 2.04379 0.00107 0.00000 -0.00539 -0.00388 2.03991 A12 1.76297 -0.00408 0.00000 -0.06087 -0.05990 1.70308 A13 2.09491 -0.00074 0.00000 -0.00364 -0.00214 2.09278 A14 1.67686 0.00256 0.00000 -0.04099 -0.04139 1.63547 A15 2.08331 -0.00015 0.00000 0.01652 0.01331 2.09662 A16 1.59038 0.00093 0.00000 0.09254 0.09174 1.68212 A17 2.04608 0.00110 0.00000 -0.00651 -0.00484 2.04124 A18 1.76573 -0.00414 0.00000 -0.06806 -0.06705 1.69869 A19 1.98931 0.00159 0.00000 0.00850 0.00749 1.99680 A20 1.81024 0.00361 0.00000 0.03801 0.03756 1.84780 A21 1.96344 -0.00165 0.00000 -0.03397 -0.03399 1.92945 A22 1.87881 -0.00247 0.00000 0.02171 0.02142 1.90023 A23 1.94359 -0.00101 0.00000 -0.02018 -0.02084 1.92275 A24 1.86720 0.00011 0.00000 -0.00757 -0.00700 1.86019 A25 1.98901 0.00163 0.00000 0.00867 0.00761 1.99663 A26 1.95919 -0.00164 0.00000 -0.03119 -0.03109 1.92810 A27 1.81708 0.00342 0.00000 0.03341 0.03316 1.85024 A28 1.93793 -0.00075 0.00000 -0.01608 -0.01651 1.92142 A29 1.88363 -0.00269 0.00000 0.01851 0.01835 1.90198 A30 1.86722 0.00014 0.00000 -0.00862 -0.00823 1.85899 A31 1.88492 -0.00335 0.00000 -0.01330 -0.01401 1.87090 A32 1.71390 0.00305 0.00000 0.04073 0.04141 1.75532 A33 1.64498 -0.00335 0.00000 -0.10250 -0.10096 1.54402 A34 1.86917 -0.00006 0.00000 -0.00117 -0.00142 1.86774 A35 2.13509 0.00328 0.00000 0.05142 0.04854 2.18362 A36 2.12484 -0.00100 0.00000 -0.00184 -0.00258 2.12226 A37 1.88974 -0.00315 0.00000 -0.01900 -0.01952 1.87022 A38 1.71309 0.00318 0.00000 0.03986 0.04039 1.75348 A39 1.64052 -0.00339 0.00000 -0.09597 -0.09458 1.54594 A40 1.88010 -0.00167 0.00000 -0.00633 -0.00649 1.87361 A41 2.13616 0.00360 0.00000 0.04913 0.04607 2.18224 A42 2.11259 0.00020 0.00000 0.00545 0.00499 2.11758 A43 2.35915 0.00084 0.00000 -0.00091 -0.00142 2.35773 A44 1.90245 -0.00398 0.00000 -0.00436 -0.00553 1.89692 A45 2.01769 0.00342 0.00000 0.01111 0.01060 2.02829 A46 2.35350 0.00177 0.00000 -0.00249 -0.00278 2.35073 A47 1.90219 -0.00273 0.00000 0.00340 0.00230 1.90450 A48 2.02450 0.00117 0.00000 0.00356 0.00328 2.02778 A49 1.86423 0.00904 0.00000 0.01766 0.01714 1.88138 D1 0.00069 0.00007 0.00000 0.00090 0.00079 0.00148 D2 3.08543 0.00362 0.00000 0.13463 0.13429 -3.06347 D3 -3.08581 -0.00351 0.00000 -0.13268 -0.13252 3.06486 D4 -0.00108 0.00005 0.00000 0.00105 0.00098 -0.00010 D5 -0.52007 0.00017 0.00000 -0.02335 -0.02362 -0.54369 D6 1.13899 0.00264 0.00000 0.05204 0.05056 1.18954 D7 2.99601 -0.00072 0.00000 -0.04412 -0.04524 2.95077 D8 2.56695 0.00359 0.00000 0.10850 0.10914 2.67610 D9 -2.05718 0.00605 0.00000 0.18390 0.18332 -1.87386 D10 -0.20016 0.00269 0.00000 0.08773 0.08752 -0.11264 D11 0.52180 -0.00018 0.00000 0.02389 0.02415 0.54595 D12 -1.13338 -0.00265 0.00000 -0.05924 -0.05791 -1.19129 D13 -2.99154 0.00070 0.00000 0.04187 0.04301 -2.94852 D14 -2.56345 -0.00357 0.00000 -0.10812 -0.10883 -2.67228 D15 2.06455 -0.00605 0.00000 -0.19125 -0.19090 1.87366 D16 0.20640 -0.00270 0.00000 -0.09015 -0.08997 0.11642 D17 0.48985 0.00038 0.00000 0.02666 0.02730 0.51715 D18 2.71200 -0.00070 0.00000 -0.01541 -0.01519 2.69681 D19 -1.55779 0.00065 0.00000 -0.02119 -0.02131 -1.57911 D20 -1.21984 -0.00291 0.00000 0.02862 0.02973 -1.19011 D21 1.00231 -0.00399 0.00000 -0.01345 -0.01276 0.98955 D22 3.01570 -0.00265 0.00000 -0.01923 -0.01888 2.99682 D23 -3.01794 0.00103 0.00000 0.05138 0.05166 -2.96628 D24 -0.79580 -0.00005 0.00000 0.00930 0.00917 -0.78663 D25 1.21760 0.00130 0.00000 0.00352 0.00305 1.22065 D26 -0.98265 -0.00135 0.00000 -0.04641 -0.04531 -1.02796 D27 0.95544 -0.00113 0.00000 -0.03496 -0.03430 0.92113 D28 3.10112 -0.00234 0.00000 -0.05197 -0.05274 3.04838 D29 1.11992 -0.00178 0.00000 -0.04123 -0.04052 1.07940 D30 3.05801 -0.00156 0.00000 -0.02978 -0.02951 3.02850 D31 -1.07950 -0.00277 0.00000 -0.04679 -0.04794 -1.12744 D32 -3.10511 -0.00097 0.00000 -0.03402 -0.03488 -3.13999 D33 -1.16703 -0.00074 0.00000 -0.02257 -0.02387 -1.19090 D34 0.97865 -0.00196 0.00000 -0.03958 -0.04230 0.93635 D35 -0.49768 -0.00067 0.00000 -0.03237 -0.03301 -0.53069 D36 1.54003 -0.00060 0.00000 0.02157 0.02178 1.56181 D37 -2.73171 0.00082 0.00000 0.01863 0.01835 -2.71336 D38 1.20714 0.00277 0.00000 -0.02602 -0.02726 1.17988 D39 -3.03833 0.00283 0.00000 0.02791 0.02753 -3.01081 D40 -1.02689 0.00426 0.00000 0.02497 0.02410 -1.00279 D41 3.00793 -0.00128 0.00000 -0.05475 -0.05505 2.95288 D42 -1.23755 -0.00121 0.00000 -0.00081 -0.00027 -1.23781 D43 0.77390 0.00022 0.00000 -0.00375 -0.00369 0.77020 D44 0.97745 0.00081 0.00000 0.04421 0.04307 1.02052 D45 -0.97359 0.00222 0.00000 0.04010 0.03956 -0.93403 D46 -3.10560 0.00219 0.00000 0.04809 0.04887 -3.05673 D47 -1.12326 0.00121 0.00000 0.03889 0.03781 -1.08546 D48 -3.07430 0.00262 0.00000 0.03478 0.03429 -3.04000 D49 1.07688 0.00259 0.00000 0.04278 0.04360 1.12048 D50 3.09941 0.00039 0.00000 0.03258 0.03344 3.13284 D51 1.14837 0.00180 0.00000 0.02847 0.02992 1.17829 D52 -0.98364 0.00177 0.00000 0.03647 0.03923 -0.94441 D53 0.00531 0.00017 0.00000 0.00381 0.00377 0.00908 D54 -2.22777 0.00172 0.00000 0.05338 0.05368 -2.17409 D55 2.01414 0.00358 0.00000 0.06175 0.06211 2.07625 D56 -1.99220 -0.00356 0.00000 -0.06121 -0.06167 -2.05387 D57 2.05790 -0.00202 0.00000 -0.01164 -0.01176 2.04614 D58 0.01663 -0.00016 0.00000 -0.00327 -0.00333 0.01329 D59 2.24947 -0.00165 0.00000 -0.05388 -0.05418 2.19529 D60 0.01638 -0.00010 0.00000 -0.00431 -0.00428 0.01211 D61 -2.02489 0.00175 0.00000 0.00406 0.00415 -2.02074 D62 0.00242 0.00033 0.00000 0.00196 0.00182 0.00424 D63 1.83863 0.00189 0.00000 0.03645 0.03652 1.87515 D64 -1.86929 0.00521 0.00000 0.11489 0.11701 -1.75227 D65 -1.82809 -0.00172 0.00000 -0.03806 -0.03849 -1.86658 D66 0.00812 -0.00016 0.00000 -0.00357 -0.00379 0.00434 D67 2.58339 0.00316 0.00000 0.07487 0.07671 2.66009 D68 1.87567 -0.00482 0.00000 -0.11380 -0.11626 1.75941 D69 -2.57131 -0.00326 0.00000 -0.07931 -0.08155 -2.65286 D70 0.00396 0.00006 0.00000 -0.00087 -0.00106 0.00290 D71 1.16032 0.00260 0.00000 0.02346 0.02421 1.18453 D72 -1.89180 -0.00055 0.00000 -0.04373 -0.04309 -1.93489 D73 3.11111 0.00014 0.00000 0.02457 0.02495 3.13606 D74 0.05899 -0.00300 0.00000 -0.04262 -0.04235 0.01664 D75 -0.58863 0.00489 0.00000 0.12066 0.11943 -0.46920 D76 2.64245 0.00175 0.00000 0.05347 0.05212 2.69457 D77 -1.15315 -0.00295 0.00000 -0.03383 -0.03453 -1.18768 D78 1.88574 0.00086 0.00000 0.04341 0.04241 1.92815 D79 -3.11193 -0.00033 0.00000 -0.02745 -0.02768 -3.13961 D80 -0.07304 0.00348 0.00000 0.04980 0.04926 -0.02378 D81 0.58682 -0.00493 0.00000 -0.12168 -0.12075 0.46607 D82 -2.65748 -0.00111 0.00000 -0.04444 -0.04381 -2.70128 D83 0.10820 -0.00459 0.00000 -0.07397 -0.07415 0.03406 D84 -3.11363 -0.00168 0.00000 -0.01420 -0.01418 -3.12781 D85 -0.10330 0.00446 0.00000 0.07160 0.07182 -0.03148 D86 3.10884 0.00190 0.00000 0.01897 0.01884 3.12768 Item Value Threshold Converged? Maximum Force 0.020707 0.000450 NO RMS Force 0.003205 0.000300 NO Maximum Displacement 0.309164 0.001800 NO RMS Displacement 0.062132 0.001200 NO Predicted change in Energy=-1.251268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117564 -0.235819 -1.125896 2 6 0 0.117319 -1.223637 -1.129597 3 6 0 0.762383 1.060072 -0.802947 4 6 0 -1.175642 -0.853320 -0.811874 5 6 0 -1.660694 0.516917 -1.147548 6 6 0 -0.601164 1.565433 -1.136136 7 6 0 0.319623 0.557212 1.329943 8 6 0 -0.682326 -0.425439 1.325137 9 6 0 -0.044388 -1.711884 1.718257 10 6 0 1.589038 -0.116628 1.721031 11 8 0 2.742959 0.249622 1.875158 12 8 0 -0.433212 -2.857552 1.870533 13 1 0 2.169887 -0.501583 -1.302387 14 1 0 0.371015 -2.278442 -1.309184 15 1 0 1.541530 1.815850 -0.615312 16 1 0 -1.941768 -1.623002 -0.627806 17 1 0 -2.092245 0.445309 -2.187784 18 1 0 -2.504752 0.812685 -0.470467 19 1 0 -0.891066 2.398785 -0.442932 20 1 0 -0.522042 2.018248 -2.166451 21 1 0 0.155508 1.620741 1.515975 22 1 0 -1.743660 -0.239658 1.504553 23 8 0 1.340054 -1.488235 1.923026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405805 0.000000 3 C 1.381949 2.395440 0.000000 4 C 2.395560 1.381966 2.723433 0.000000 5 C 2.878507 2.488208 2.507005 1.491812 0.000000 6 C 2.489707 2.880134 1.491867 2.507098 1.490678 7 C 2.701250 3.043301 2.235648 2.968635 3.171946 8 C 3.046822 2.702271 2.970298 2.234560 2.821243 9 C 3.408535 2.893926 3.832895 2.901453 3.974021 10 C 2.888164 3.393745 2.904900 3.821227 4.380740 11 O 3.447302 4.253590 3.428083 4.877710 5.347931 12 O 4.272818 3.460280 4.891290 3.429789 4.690689 13 H 1.099620 2.182717 2.160850 3.399542 3.966695 14 H 2.182484 1.099649 3.399282 2.161120 3.459480 15 H 2.156338 3.395784 1.101580 3.813939 3.496391 16 H 3.395863 2.156647 3.813397 1.101472 2.219997 17 H 3.448828 2.964340 3.231812 2.102315 1.128474 18 H 3.827548 3.384718 3.293314 2.158394 1.121763 19 H 3.382628 3.822340 2.157697 3.285314 2.151799 20 H 2.975211 3.463187 2.104042 3.241600 2.142122 21 H 3.369251 3.884713 2.461717 3.648536 3.407547 22 H 3.886628 3.371972 3.646108 2.462733 2.759154 23 O 3.303630 3.299030 3.776043 3.769817 4.738518 6 7 8 9 10 6 C 0.000000 7 C 2.818848 0.000000 8 C 3.166706 1.403399 0.000000 9 C 4.381594 2.330684 1.488774 0.000000 10 C 3.973627 1.489437 2.326197 2.283184 0.000000 11 O 4.688540 2.502884 3.534234 3.411953 1.220421 12 O 5.350800 3.538306 2.504932 1.219396 3.409474 13 H 3.461058 3.387283 3.878763 3.936005 3.102682 14 H 3.968685 3.874089 3.388627 3.107885 3.916533 15 H 2.219258 2.619398 3.705976 4.517255 3.032363 16 H 3.495960 3.701351 2.614257 3.018604 4.500310 17 H 2.141020 4.266618 3.884158 4.909619 5.398745 18 H 2.152532 3.359142 2.842249 4.149380 4.735547 19 H 1.122073 2.828471 3.338545 4.720721 4.142578 20 H 1.128207 3.881726 4.264796 5.406754 4.911911 21 H 2.758496 1.092079 2.219288 3.344737 2.261748 22 H 3.396599 2.218699 1.092307 2.258461 3.341986 23 O 4.738321 2.361542 2.361573 1.417261 1.408581 11 12 13 14 15 11 O 0.000000 12 O 4.443266 0.000000 13 H 3.315044 4.732244 0.000000 14 H 4.707151 3.330578 2.528481 0.000000 15 H 3.177883 5.649754 2.497479 4.314487 0.000000 16 H 5.631893 3.168841 4.314899 2.498568 4.894817 17 H 6.318622 5.489190 4.454919 3.776031 4.189913 18 H 5.775592 4.821016 4.926626 4.304480 4.171298 19 H 4.816490 5.761148 4.303514 4.921351 2.507399 20 H 5.488431 6.330762 3.787168 4.471465 2.589465 21 H 2.950234 4.530718 4.062653 4.819917 2.549806 22 H 4.528409 2.950353 4.823211 4.067629 4.417173 23 O 2.233961 2.241039 3.473527 3.465638 4.171418 16 17 18 19 20 16 H 0.000000 17 H 2.595011 0.000000 18 H 2.504851 1.803969 0.000000 19 H 4.160880 2.881563 2.262842 0.000000 20 H 4.200208 2.222640 2.874175 1.803192 0.000000 21 H 4.417718 4.489082 3.417000 2.353293 3.765282 22 H 2.549478 3.771477 2.363766 3.388362 4.479593 23 O 4.158758 5.693683 5.079919 5.067995 5.699706 21 22 23 21 H 0.000000 22 H 2.658581 0.000000 23 O 3.351801 3.353111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842522 0.709847 1.395805 2 6 0 0.834969 -0.695922 1.402334 3 6 0 1.352405 1.360701 0.288470 4 6 0 1.339373 -1.362667 0.301944 5 6 0 2.446330 -0.755469 -0.492699 6 6 0 2.449583 0.735150 -0.505605 7 6 0 -0.317193 0.700709 -1.043812 8 6 0 -0.320751 -0.702681 -1.040315 9 6 0 -1.501205 -1.141674 -0.246424 10 6 0 -1.494626 1.141500 -0.245202 11 8 0 -1.958201 2.224288 0.074325 12 8 0 -1.973996 -2.218950 0.074313 13 1 0 0.385541 1.277671 2.219157 14 1 0 0.371910 -1.250745 2.231174 15 1 0 1.210365 2.446881 0.172204 16 1 0 1.184301 -2.447818 0.194048 17 1 0 3.402987 -1.118516 -0.016824 18 1 0 2.440618 -1.151269 -1.542299 19 1 0 2.432793 1.111469 -1.562558 20 1 0 3.413229 1.103864 -0.049221 21 1 0 0.104999 1.325819 -1.833512 22 1 0 0.101039 -1.332750 -1.826597 23 8 0 -2.172331 0.006966 0.242293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2640120 0.8391355 0.6383901 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0872332922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000528 0.005531 0.000976 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502908894488E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001909477 0.006067940 -0.004938141 2 6 -0.005981903 -0.002051900 -0.005144972 3 6 0.002539661 -0.000683067 -0.005848338 4 6 0.000772582 -0.002589736 -0.005764056 5 6 -0.014986570 -0.017865047 0.001846682 6 6 0.017915488 0.014920490 0.002737325 7 6 -0.010990695 -0.009006568 0.011639303 8 6 0.007337567 0.010756461 0.012055630 9 6 0.006114597 0.001362453 -0.006239706 10 6 0.001227262 -0.000909396 -0.005932579 11 8 0.000045591 0.000544074 0.001455800 12 8 -0.000079351 0.000081798 0.001636935 13 1 0.000710881 -0.002014917 0.003755565 14 1 0.001961631 -0.000735401 0.003819690 15 1 -0.000977776 0.000699753 0.000285435 16 1 -0.000760877 0.000960280 0.000113875 17 1 -0.001960605 -0.000147596 0.000129468 18 1 -0.000993086 -0.001195650 0.001051250 19 1 0.001261287 0.000986001 0.001004193 20 1 0.000195482 0.001772234 0.000062660 21 1 0.002451934 0.000939989 -0.004738809 22 1 -0.000985279 -0.002270657 -0.004792497 23 8 -0.006727297 0.000378463 0.001805285 ------------------------------------------------------------------- Cartesian Forces: Max 0.017915488 RMS 0.005705636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022738189 RMS 0.002443238 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04037 -0.00003 0.00120 0.00164 0.00717 Eigenvalues --- 0.00956 0.00962 0.01181 0.01311 0.01419 Eigenvalues --- 0.01609 0.01738 0.01898 0.02091 0.02393 Eigenvalues --- 0.02511 0.02674 0.02817 0.03570 0.03668 Eigenvalues --- 0.03945 0.04266 0.04448 0.04577 0.04953 Eigenvalues --- 0.05072 0.05501 0.06821 0.07286 0.08008 Eigenvalues --- 0.08066 0.08892 0.09212 0.09363 0.10014 Eigenvalues --- 0.11339 0.12603 0.15724 0.16461 0.22469 Eigenvalues --- 0.26610 0.28662 0.32835 0.32903 0.33084 Eigenvalues --- 0.33296 0.33920 0.34189 0.34955 0.35187 Eigenvalues --- 0.35529 0.35869 0.36039 0.40966 0.45988 Eigenvalues --- 0.49163 0.50297 0.50830 0.54199 0.64066 Eigenvalues --- 1.07338 1.24721 1.28258 Eigenvectors required to have negative eigenvalues: R7 R10 D69 D8 D67 1 0.54364 0.53015 -0.15211 0.14950 0.14921 D14 D75 D81 D5 D17 1 -0.14769 0.14008 -0.13719 0.13336 -0.13161 RFO step: Lambda0=3.226370749D-03 Lambda=-5.96131314D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.05597837 RMS(Int)= 0.00144299 Iteration 2 RMS(Cart)= 0.00174479 RMS(Int)= 0.00058025 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00058025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65659 0.00612 0.00000 -0.02068 -0.01957 2.63701 R2 2.61151 0.00013 0.00000 0.02512 0.02572 2.63722 R3 2.07798 0.00056 0.00000 0.00041 0.00041 2.07839 R4 2.61154 0.00015 0.00000 0.02435 0.02481 2.63635 R5 2.07804 0.00053 0.00000 0.00040 0.00040 2.07843 R6 2.81922 -0.00315 0.00000 -0.00131 -0.00196 2.81726 R7 4.22476 0.00417 0.00000 -0.14773 -0.14756 4.07721 R8 2.08168 -0.00016 0.00000 0.00031 0.00031 2.08200 R9 2.81912 -0.00312 0.00000 -0.00069 -0.00127 2.81784 R10 4.22271 0.00429 0.00000 -0.17639 -0.17630 4.04640 R11 2.08148 -0.00012 0.00000 0.00048 0.00048 2.08196 R12 2.81697 0.02274 0.00000 0.06580 0.06424 2.88122 R13 2.13251 0.00064 0.00000 -0.00508 -0.00508 2.12743 R14 2.11982 0.00107 0.00000 0.00033 0.00033 2.12015 R15 2.12041 0.00103 0.00000 0.00008 0.00008 2.12049 R16 2.13200 0.00067 0.00000 -0.00458 -0.00458 2.12742 R17 2.65204 -0.00617 0.00000 0.01705 0.01785 2.66989 R18 2.81463 -0.00059 0.00000 -0.00344 -0.00336 2.81127 R19 2.06373 -0.00026 0.00000 0.00076 0.00076 2.06449 R20 2.81338 -0.00093 0.00000 0.00107 0.00120 2.81458 R21 2.06416 -0.00022 0.00000 0.00024 0.00024 2.06441 R22 2.30432 0.00015 0.00000 0.00227 0.00227 2.30660 R23 2.67823 -0.00691 0.00000 -0.01592 -0.01619 2.66204 R24 2.30626 0.00039 0.00000 0.00133 0.00133 2.30759 R25 2.66183 -0.00215 0.00000 -0.01182 -0.01212 2.64972 A1 2.06765 0.00081 0.00000 -0.00357 -0.00543 2.06222 A2 2.10675 -0.00171 0.00000 0.00267 0.00197 2.10871 A3 2.10610 0.00072 0.00000 -0.00492 -0.00555 2.10055 A4 2.06780 0.00070 0.00000 -0.00452 -0.00657 2.06123 A5 2.10632 -0.00163 0.00000 0.00373 0.00304 2.10936 A6 2.10648 0.00075 0.00000 -0.00505 -0.00566 2.10082 A7 2.09482 0.00165 0.00000 -0.01252 -0.01164 2.08317 A8 1.63377 0.00060 0.00000 0.09949 0.09837 1.73213 A9 2.09599 0.00053 0.00000 0.00191 0.00177 2.09776 A10 1.67926 -0.00282 0.00000 -0.04665 -0.04600 1.63327 A11 2.03991 -0.00166 0.00000 -0.00226 -0.00377 2.03614 A12 1.70308 0.00074 0.00000 -0.01789 -0.01806 1.68502 A13 2.09278 0.00172 0.00000 -0.01087 -0.00983 2.08295 A14 1.63547 0.00056 0.00000 0.09817 0.09691 1.73238 A15 2.09662 0.00049 0.00000 0.00193 0.00172 2.09834 A16 1.68212 -0.00289 0.00000 -0.05194 -0.05123 1.63089 A17 2.04124 -0.00170 0.00000 -0.00302 -0.00452 2.03672 A18 1.69869 0.00087 0.00000 -0.01384 -0.01404 1.68464 A19 1.99680 -0.00208 0.00000 -0.01655 -0.01757 1.97923 A20 1.84780 0.00091 0.00000 0.02593 0.02622 1.87402 A21 1.92945 -0.00078 0.00000 -0.00780 -0.00764 1.92181 A22 1.90023 0.00101 0.00000 0.00163 0.00227 1.90250 A23 1.92275 0.00177 0.00000 -0.00239 -0.00259 1.92017 A24 1.86019 -0.00077 0.00000 0.00169 0.00157 1.86177 A25 1.99663 -0.00198 0.00000 -0.01485 -0.01591 1.98072 A26 1.92810 -0.00084 0.00000 -0.00717 -0.00702 1.92107 A27 1.85024 0.00088 0.00000 0.02459 0.02496 1.87519 A28 1.92142 0.00183 0.00000 -0.00121 -0.00128 1.92014 A29 1.90198 0.00089 0.00000 -0.00073 -0.00014 1.90184 A30 1.85899 -0.00072 0.00000 0.00150 0.00137 1.86036 A31 1.87090 0.00155 0.00000 -0.00840 -0.00903 1.86187 A32 1.75532 -0.00139 0.00000 0.00464 0.00472 1.76004 A33 1.54402 -0.00214 0.00000 0.00528 0.00571 1.54973 A34 1.86774 -0.00005 0.00000 -0.00083 -0.00111 1.86663 A35 2.18362 0.00197 0.00000 0.01442 0.01507 2.19870 A36 2.12226 -0.00092 0.00000 -0.01504 -0.01534 2.10692 A37 1.87022 0.00177 0.00000 0.02400 0.02314 1.89336 A38 1.75348 -0.00148 0.00000 -0.00388 -0.00353 1.74995 A39 1.54594 -0.00221 0.00000 -0.01579 -0.01578 1.53015 A40 1.87361 -0.00056 0.00000 -0.01048 -0.01075 1.86286 A41 2.18224 0.00210 0.00000 0.02144 0.02216 2.20439 A42 2.11758 -0.00055 0.00000 -0.01272 -0.01306 2.10452 A43 2.35773 -0.00038 0.00000 -0.00687 -0.00713 2.35060 A44 1.89692 0.00151 0.00000 0.00576 0.00602 1.90294 A45 2.02829 -0.00110 0.00000 0.00162 0.00136 2.02965 A46 2.35073 -0.00002 0.00000 -0.00296 -0.00314 2.34758 A47 1.90450 -0.00025 0.00000 0.00076 0.00099 1.90548 A48 2.02778 0.00029 0.00000 0.00253 0.00234 2.03012 A49 1.88138 -0.00059 0.00000 0.00534 0.00527 1.88665 D1 0.00148 0.00003 0.00000 0.00003 0.00004 0.00152 D2 -3.06347 0.00266 0.00000 0.08675 0.08712 -2.97636 D3 3.06486 -0.00258 0.00000 -0.08463 -0.08495 2.97990 D4 -0.00010 0.00006 0.00000 0.00209 0.00212 0.00202 D5 -0.54369 0.00021 0.00000 -0.06812 -0.06807 -0.61175 D6 1.18954 -0.00245 0.00000 -0.06520 -0.06564 1.12391 D7 2.95077 -0.00114 0.00000 -0.02586 -0.02574 2.92502 D8 2.67610 0.00294 0.00000 0.01616 0.01617 2.69226 D9 -1.87386 0.00027 0.00000 0.01907 0.01860 -1.85527 D10 -0.11264 0.00159 0.00000 0.05842 0.05849 -0.05415 D11 0.54595 -0.00017 0.00000 0.06735 0.06734 0.61329 D12 -1.19129 0.00258 0.00000 0.07130 0.07164 -1.11966 D13 -2.94852 0.00113 0.00000 0.02798 0.02786 -2.92066 D14 -2.67228 -0.00291 0.00000 -0.01898 -0.01889 -2.69118 D15 1.87366 -0.00016 0.00000 -0.01503 -0.01460 1.85906 D16 0.11642 -0.00161 0.00000 -0.05835 -0.05837 0.05805 D17 0.51715 -0.00098 0.00000 0.06349 0.06337 0.58053 D18 2.69681 -0.00074 0.00000 0.04458 0.04418 2.74099 D19 -1.57911 -0.00152 0.00000 0.05625 0.05599 -1.52312 D20 -1.19011 -0.00031 0.00000 -0.02267 -0.02182 -1.21193 D21 0.98955 -0.00007 0.00000 -0.04158 -0.04101 0.94854 D22 2.99682 -0.00085 0.00000 -0.02991 -0.02921 2.96761 D23 -2.96628 0.00073 0.00000 0.02346 0.02368 -2.94260 D24 -0.78663 0.00097 0.00000 0.00455 0.00449 -0.78213 D25 1.22065 0.00019 0.00000 0.01622 0.01630 1.23694 D26 -1.02796 0.00141 0.00000 0.03432 0.03596 -0.99200 D27 0.92113 0.00128 0.00000 0.03257 0.03372 0.95485 D28 3.04838 -0.00021 0.00000 0.01868 0.01964 3.06802 D29 1.07940 0.00279 0.00000 0.03150 0.03208 1.11148 D30 3.02850 0.00267 0.00000 0.02975 0.02984 3.05834 D31 -1.12744 0.00117 0.00000 0.01586 0.01576 -1.11168 D32 -3.13999 0.00063 0.00000 0.01591 0.01678 -3.12322 D33 -1.19090 0.00051 0.00000 0.01416 0.01454 -1.17636 D34 0.93635 -0.00098 0.00000 0.00027 0.00046 0.93681 D35 -0.53069 0.00092 0.00000 -0.05996 -0.05987 -0.59056 D36 1.56181 0.00158 0.00000 -0.04986 -0.04964 1.51217 D37 -2.71336 0.00079 0.00000 -0.03751 -0.03717 -2.75054 D38 1.17988 0.00019 0.00000 0.02179 0.02085 1.20074 D39 -3.01081 0.00085 0.00000 0.03188 0.03109 -2.97972 D40 -1.00279 0.00006 0.00000 0.04423 0.04355 -0.95924 D41 2.95288 -0.00075 0.00000 -0.02285 -0.02305 2.92983 D42 -1.23781 -0.00009 0.00000 -0.01275 -0.01281 -1.25062 D43 0.77020 -0.00088 0.00000 -0.00041 -0.00034 0.76986 D44 1.02052 -0.00156 0.00000 -0.04032 -0.04217 0.97834 D45 -0.93403 -0.00092 0.00000 -0.03503 -0.03641 -0.97044 D46 -3.05673 0.00021 0.00000 -0.01853 -0.01978 -3.07651 D47 -1.08546 -0.00299 0.00000 -0.03845 -0.03896 -1.12442 D48 -3.04000 -0.00235 0.00000 -0.03316 -0.03320 -3.07320 D49 1.12048 -0.00122 0.00000 -0.01666 -0.01657 1.10391 D50 3.13284 -0.00083 0.00000 -0.02191 -0.02272 3.11012 D51 1.17829 -0.00019 0.00000 -0.01662 -0.01696 1.16134 D52 -0.94441 0.00095 0.00000 -0.00013 -0.00032 -0.94473 D53 0.00908 0.00002 0.00000 -0.00264 -0.00273 0.00636 D54 -2.17409 0.00118 0.00000 0.01931 0.01948 -2.15462 D55 2.07625 0.00050 0.00000 0.01861 0.01863 2.09488 D56 -2.05387 -0.00052 0.00000 -0.02618 -0.02631 -2.08018 D57 2.04614 0.00064 0.00000 -0.00423 -0.00410 2.04204 D58 0.01329 -0.00005 0.00000 -0.00493 -0.00495 0.00835 D59 2.19529 -0.00118 0.00000 -0.02781 -0.02806 2.16723 D60 0.01211 -0.00002 0.00000 -0.00586 -0.00585 0.00625 D61 -2.02074 -0.00070 0.00000 -0.00656 -0.00670 -2.02743 D62 0.00424 0.00011 0.00000 0.00366 0.00361 0.00785 D63 1.87515 -0.00105 0.00000 0.00502 0.00471 1.87987 D64 -1.75227 0.00068 0.00000 -0.00388 -0.00426 -1.75653 D65 -1.86658 0.00106 0.00000 0.00228 0.00250 -1.86408 D66 0.00434 -0.00010 0.00000 0.00364 0.00360 0.00794 D67 2.66009 0.00163 0.00000 -0.00526 -0.00537 2.65472 D68 1.75941 -0.00059 0.00000 0.01047 0.01071 1.77011 D69 -2.65286 -0.00175 0.00000 0.01183 0.01181 -2.64106 D70 0.00290 -0.00002 0.00000 0.00292 0.00283 0.00573 D71 1.18453 -0.00067 0.00000 0.01518 0.01564 1.20017 D72 -1.93489 -0.00192 0.00000 -0.00486 -0.00423 -1.93912 D73 3.13606 0.00044 0.00000 0.00758 0.00730 -3.13982 D74 0.01664 -0.00081 0.00000 -0.01245 -0.01257 0.00407 D75 -0.46920 0.00299 0.00000 0.00950 0.00960 -0.45960 D76 2.69457 0.00174 0.00000 -0.01053 -0.01027 2.68430 D77 -1.18768 0.00066 0.00000 0.00054 0.00001 -1.18767 D78 1.92815 0.00206 0.00000 0.02746 0.02673 1.95488 D79 -3.13961 -0.00049 0.00000 -0.02079 -0.02041 3.12317 D80 -0.02378 0.00091 0.00000 0.00613 0.00632 -0.01746 D81 0.46607 -0.00304 0.00000 -0.02375 -0.02386 0.44221 D82 -2.70128 -0.00164 0.00000 0.00317 0.00286 -2.69842 D83 0.03406 -0.00142 0.00000 -0.01366 -0.01399 0.02006 D84 -3.12781 -0.00031 0.00000 0.00737 0.00705 -3.12077 D85 -0.03148 0.00139 0.00000 0.01610 0.01640 -0.01508 D86 3.12768 0.00040 0.00000 0.00031 0.00067 3.12834 Item Value Threshold Converged? Maximum Force 0.022738 0.000450 NO RMS Force 0.002443 0.000300 NO Maximum Displacement 0.204433 0.001800 NO RMS Displacement 0.055211 0.001200 NO Predicted change in Energy=-1.604242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129823 -0.258465 -1.207576 2 6 0 0.137258 -1.239326 -1.209349 3 6 0 0.786419 1.025151 -0.780976 4 6 0 -1.142554 -0.879846 -0.786096 5 6 0 -1.657061 0.485655 -1.092985 6 6 0 -0.572566 1.557307 -1.085191 7 6 0 0.302930 0.589001 1.275987 8 6 0 -0.707869 -0.397886 1.254437 9 6 0 -0.074226 -1.670522 1.698550 10 6 0 1.554084 -0.081281 1.721482 11 8 0 2.701766 0.288894 1.913686 12 8 0 -0.472076 -2.810422 1.878014 13 1 0 2.182729 -0.521937 -1.385356 14 1 0 0.388117 -2.295419 -1.386622 15 1 0 1.572476 1.767870 -0.570440 16 1 0 -1.894969 -1.656121 -0.573800 17 1 0 -2.126114 0.446169 -2.115641 18 1 0 -2.473846 0.760611 -0.374653 19 1 0 -0.839919 2.369018 -0.358010 20 1 0 -0.526610 2.038795 -2.101774 21 1 0 0.152604 1.658094 1.443202 22 1 0 -1.778077 -0.230777 1.396371 23 8 0 1.291602 -1.438890 1.954031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395448 0.000000 3 C 1.395558 2.394320 0.000000 4 C 2.393210 1.395094 2.711084 0.000000 5 C 2.886792 2.491723 2.521706 1.491138 0.000000 6 C 2.492014 2.887979 1.490832 2.520726 1.524674 7 C 2.751370 3.089842 2.157565 2.915326 3.076406 8 C 3.075395 2.737243 2.898419 2.141265 2.681790 9 C 3.448073 2.947292 3.762368 2.817794 3.866152 10 C 2.964923 3.455174 2.841794 3.767958 4.307446 11 O 3.537355 4.320359 3.387009 4.840824 5.298883 12 O 4.312706 3.517306 4.833803 3.357700 4.592945 13 H 1.099834 2.174759 2.169893 3.397752 3.980542 14 H 2.175171 1.099858 3.398770 2.169661 3.464585 15 H 2.169774 3.392828 1.101746 3.798460 3.513836 16 H 3.391826 2.169698 3.797629 1.101726 2.216609 17 H 3.452856 2.963969 3.255672 2.119763 1.125787 18 H 3.836496 3.393277 3.296120 2.152377 1.121935 19 H 3.391948 3.834032 2.151710 3.290892 2.180589 20 H 2.969977 3.461679 2.120384 3.260193 2.169751 21 H 3.413909 3.928269 2.397771 3.617782 3.328925 22 H 3.903484 3.387544 3.590938 2.363968 2.593224 23 O 3.378659 3.373323 3.715773 3.707553 4.656479 6 7 8 9 10 6 C 0.000000 7 C 2.698013 0.000000 8 C 3.052040 1.412842 0.000000 9 C 4.291438 2.329432 1.489410 0.000000 10 C 3.883945 1.487660 2.331265 2.275435 0.000000 11 O 4.617726 2.500228 3.540040 3.404662 1.221125 12 O 5.278991 3.538241 2.502954 1.220600 3.402651 13 H 3.464824 3.442467 3.916561 3.990436 3.200284 14 H 3.982119 3.926401 3.431765 3.181595 3.990263 15 H 2.215968 2.531950 3.636021 4.436495 2.944929 16 H 3.512320 3.645963 2.516905 2.911853 4.432201 17 H 2.170246 4.174183 3.752503 4.820652 5.342806 18 H 2.180471 3.234895 2.667344 3.995842 4.618093 19 H 1.122116 2.672922 3.205181 4.597131 4.007432 20 H 1.125781 3.768197 4.151436 5.329742 4.841621 21 H 2.632262 1.092482 2.236760 3.346093 2.251003 22 H 3.287652 2.239893 1.092436 2.251063 3.351320 23 O 4.657166 2.355751 2.360298 1.408691 1.402169 11 12 13 14 15 11 O 0.000000 12 O 4.436249 0.000000 13 H 3.436645 4.789023 0.000000 14 H 4.787868 3.415115 2.523068 0.000000 15 H 3.103796 5.579953 2.505936 4.310357 0.000000 16 H 5.576795 3.060788 4.309596 2.506364 4.873079 17 H 6.290361 5.412071 4.476234 3.790663 4.220677 18 H 5.678553 4.672673 4.934586 4.307462 4.174401 19 H 4.693725 5.653469 4.306909 4.931845 2.495227 20 H 5.441368 6.273483 3.796198 4.487045 2.612383 21 H 2.931602 4.532871 4.107881 4.867611 2.466341 22 H 4.539457 2.931243 4.848790 4.086587 4.369113 23 O 2.230567 2.235495 3.575810 3.565094 4.090863 16 17 18 19 20 16 H 0.000000 17 H 2.617313 0.000000 18 H 2.493061 1.803007 0.000000 19 H 4.166706 2.905325 2.292807 0.000000 20 H 4.226052 2.257225 2.899729 1.802200 0.000000 21 H 4.386898 4.396212 3.317877 2.175978 3.629479 22 H 2.434511 3.593552 2.145570 3.273673 4.353637 23 O 4.073249 5.638836 4.943599 4.938531 5.643558 21 22 23 21 H 0.000000 22 H 2.701399 0.000000 23 O 3.339098 3.345662 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903991 0.701945 1.460614 2 6 0 0.906705 -0.693500 1.459098 3 6 0 1.293249 1.362507 0.294544 4 6 0 1.300377 -1.348566 0.291966 5 6 0 2.373463 -0.752100 -0.554324 6 6 0 2.365906 0.772554 -0.556304 7 6 0 -0.291763 0.712992 -1.017306 8 6 0 -0.268269 -0.699649 -1.013127 9 6 0 -1.459587 -1.146079 -0.238656 10 6 0 -1.488488 1.129172 -0.237707 11 8 0 -1.979547 2.204660 0.067797 12 8 0 -1.930976 -2.231318 0.061199 13 1 0 0.461548 1.263677 2.296279 14 1 0 0.464929 -1.259386 2.292342 15 1 0 1.112858 2.443717 0.183694 16 1 0 1.121271 -2.429348 0.175205 17 1 0 3.360140 -1.113305 -0.150104 18 1 0 2.295402 -1.137900 -1.604945 19 1 0 2.277451 1.154836 -1.607580 20 1 0 3.352506 1.143879 -0.161184 21 1 0 0.119337 1.359392 -1.796203 22 1 0 0.166915 -1.341553 -1.782536 23 8 0 -2.157709 -0.013301 0.223784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2506151 0.8556135 0.6521027 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4284599054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002065 -0.005020 -0.004637 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509967603464E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600169 -0.001741669 0.000888083 2 6 0.002663566 0.000681051 0.000441192 3 6 -0.002001186 0.000385671 0.004354034 4 6 -0.000761613 0.002573634 0.004180654 5 6 0.000137284 0.000539306 -0.001985509 6 6 -0.000592338 0.000098145 -0.001179984 7 6 -0.001122224 -0.000689237 -0.004916862 8 6 0.001744311 -0.001544205 -0.001511214 9 6 -0.001386198 -0.000666800 -0.000734142 10 6 0.002158182 0.004716066 -0.001417269 11 8 0.000132777 0.000195799 0.000322707 12 8 0.000304164 0.000218643 0.000167413 13 1 0.000240222 -0.000862703 0.000066577 14 1 0.000894104 -0.000229418 0.000002719 15 1 0.000317507 0.000365120 -0.001369986 16 1 -0.000535387 -0.000534443 -0.001794145 17 1 -0.000319513 0.000341675 -0.000031292 18 1 -0.000400850 0.000456482 -0.000489239 19 1 -0.000372793 0.000237549 -0.000332467 20 1 -0.000172658 0.000243373 -0.000075436 21 1 0.000132622 0.000151520 0.000993495 22 1 -0.000194111 0.000484362 0.002727968 23 8 -0.000265698 -0.005419921 0.001692702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005419921 RMS 0.001621136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005422552 RMS 0.000894860 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05487 -0.00001 0.00117 0.00176 0.00848 Eigenvalues --- 0.00955 0.00960 0.01170 0.01395 0.01433 Eigenvalues --- 0.01578 0.01755 0.02084 0.02381 0.02495 Eigenvalues --- 0.02659 0.02759 0.03092 0.03643 0.03810 Eigenvalues --- 0.03957 0.04433 0.04539 0.04631 0.04965 Eigenvalues --- 0.05112 0.06021 0.06821 0.07293 0.07981 Eigenvalues --- 0.08036 0.08584 0.08830 0.09372 0.09677 Eigenvalues --- 0.11361 0.12503 0.15702 0.16406 0.22700 Eigenvalues --- 0.26686 0.28635 0.32834 0.32903 0.33086 Eigenvalues --- 0.33293 0.33918 0.34187 0.35007 0.35184 Eigenvalues --- 0.35506 0.35859 0.36094 0.40978 0.45988 Eigenvalues --- 0.49235 0.50229 0.50755 0.54253 0.64035 Eigenvalues --- 1.07140 1.24723 1.28255 Eigenvectors required to have negative eigenvalues: R7 R10 D11 D5 D67 1 0.56240 0.53112 -0.14465 0.14441 0.14358 D69 D17 D35 D8 D14 1 -0.14263 -0.14238 0.14030 0.12823 -0.12767 RFO step: Lambda0=1.355981797D-04 Lambda=-2.21966205D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.05604945 RMS(Int)= 0.00179904 Iteration 2 RMS(Cart)= 0.00213459 RMS(Int)= 0.00090743 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00090743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 -0.00279 0.00000 0.00469 0.00422 2.64123 R2 2.63722 0.00066 0.00000 -0.00629 -0.00625 2.63097 R3 2.07839 0.00043 0.00000 0.00094 0.00094 2.07932 R4 2.63635 0.00174 0.00000 -0.00191 -0.00239 2.63395 R5 2.07843 0.00042 0.00000 0.00047 0.00047 2.07890 R6 2.81726 0.00144 0.00000 0.00216 0.00115 2.81841 R7 4.07721 -0.00239 0.00000 -0.10713 -0.10616 3.97105 R8 2.08200 0.00021 0.00000 0.00106 0.00106 2.08306 R9 2.81784 0.00174 0.00000 -0.00334 -0.00390 2.81394 R10 4.04640 -0.00040 0.00000 0.14899 0.14952 4.19592 R11 2.08196 0.00040 0.00000 0.00202 0.00202 2.08398 R12 2.88122 -0.00042 0.00000 0.01994 0.01795 2.89916 R13 2.12743 0.00015 0.00000 -0.00043 -0.00043 2.12700 R14 2.12015 0.00009 0.00000 0.00008 0.00008 2.12023 R15 2.12049 0.00005 0.00000 -0.00016 -0.00016 2.12033 R16 2.12742 0.00017 0.00000 -0.00055 -0.00055 2.12687 R17 2.66989 -0.00047 0.00000 -0.00639 -0.00373 2.66616 R18 2.81127 0.00105 0.00000 0.00925 0.00895 2.82021 R19 2.06449 0.00028 0.00000 0.00045 0.00045 2.06494 R20 2.81458 0.00053 0.00000 -0.00821 -0.00780 2.80678 R21 2.06441 0.00062 0.00000 0.00091 0.00091 2.06532 R22 2.30660 -0.00028 0.00000 0.00047 0.00047 2.30707 R23 2.66204 0.00097 0.00000 -0.00976 -0.00969 2.65235 R24 2.30759 0.00023 0.00000 -0.00138 -0.00138 2.30621 R25 2.64972 0.00542 0.00000 0.01987 0.01950 2.66921 A1 2.06222 0.00010 0.00000 -0.00256 -0.00326 2.05896 A2 2.10871 -0.00075 0.00000 -0.00748 -0.00752 2.10119 A3 2.10055 0.00070 0.00000 0.00462 0.00466 2.10521 A4 2.06123 0.00014 0.00000 0.00442 0.00325 2.06447 A5 2.10936 -0.00079 0.00000 -0.01360 -0.01330 2.09606 A6 2.10082 0.00070 0.00000 0.00425 0.00455 2.10537 A7 2.08317 0.00034 0.00000 0.00148 0.00274 2.08591 A8 1.73213 -0.00236 0.00000 -0.03775 -0.03850 1.69363 A9 2.09776 -0.00026 0.00000 -0.00336 -0.00337 2.09439 A10 1.63327 0.00257 0.00000 0.02837 0.02813 1.66139 A11 2.03614 -0.00027 0.00000 -0.00263 -0.00390 2.03224 A12 1.68502 0.00041 0.00000 0.02283 0.02361 1.70863 A13 2.08295 -0.00006 0.00000 0.00121 0.00248 2.08543 A14 1.73238 -0.00239 0.00000 -0.02508 -0.02640 1.70598 A15 2.09834 -0.00009 0.00000 -0.00646 -0.00647 2.09187 A16 1.63089 0.00293 0.00000 0.04286 0.04287 1.67376 A17 2.03672 -0.00016 0.00000 -0.00378 -0.00525 2.03147 A18 1.68464 0.00039 0.00000 0.00752 0.00847 1.69311 A19 1.97923 -0.00048 0.00000 -0.00421 -0.00444 1.97479 A20 1.87402 0.00037 0.00000 0.00850 0.00848 1.88249 A21 1.92181 0.00048 0.00000 0.00358 0.00375 1.92556 A22 1.90250 0.00017 0.00000 -0.00499 -0.00425 1.89825 A23 1.92017 -0.00018 0.00000 0.00186 0.00129 1.92146 A24 1.86177 -0.00035 0.00000 -0.00482 -0.00488 1.85689 A25 1.98072 -0.00027 0.00000 -0.00132 -0.00203 1.97869 A26 1.92107 0.00053 0.00000 0.00317 0.00334 1.92441 A27 1.87519 0.00003 0.00000 0.00463 0.00490 1.88009 A28 1.92014 -0.00031 0.00000 -0.00314 -0.00341 1.91673 A29 1.90184 0.00025 0.00000 -0.00132 -0.00061 1.90124 A30 1.86036 -0.00021 0.00000 -0.00195 -0.00207 1.85829 A31 1.86187 0.00106 0.00000 0.11922 0.12038 1.98225 A32 1.76004 -0.00079 0.00000 -0.04286 -0.04375 1.71629 A33 1.54973 0.00019 0.00000 -0.07978 -0.08212 1.46761 A34 1.86663 0.00023 0.00000 -0.01390 -0.01311 1.85352 A35 2.19870 -0.00047 0.00000 0.02780 0.02973 2.22843 A36 2.10692 -0.00003 0.00000 -0.01035 -0.01329 2.09362 A37 1.89336 -0.00102 0.00000 -0.12073 -0.11921 1.77414 A38 1.74995 -0.00044 0.00000 -0.00303 -0.00380 1.74614 A39 1.53015 0.00153 0.00000 0.09876 0.09766 1.62782 A40 1.86286 0.00122 0.00000 0.01955 0.01717 1.88003 A41 2.20439 -0.00097 0.00000 -0.01134 -0.00812 2.19627 A42 2.10452 -0.00042 0.00000 -0.00041 -0.00151 2.10300 A43 2.35060 0.00025 0.00000 -0.00001 -0.00040 2.35020 A44 1.90294 0.00011 0.00000 -0.00489 -0.00414 1.89880 A45 2.02965 -0.00036 0.00000 0.00489 0.00449 2.03415 A46 2.34758 0.00029 0.00000 0.00326 0.00319 2.35078 A47 1.90548 -0.00073 0.00000 -0.00032 -0.00085 1.90463 A48 2.03012 0.00044 0.00000 -0.00286 -0.00294 2.02718 A49 1.88665 -0.00082 0.00000 0.00030 0.00035 1.88700 D1 0.00152 -0.00009 0.00000 -0.00074 -0.00083 0.00070 D2 -2.97636 -0.00050 0.00000 0.03277 0.03287 -2.94348 D3 2.97990 0.00031 0.00000 -0.03785 -0.03811 2.94180 D4 0.00202 -0.00010 0.00000 -0.00434 -0.00441 -0.00239 D5 -0.61175 -0.00028 0.00000 -0.00191 -0.00235 -0.61410 D6 1.12391 0.00142 0.00000 0.00928 0.00833 1.13224 D7 2.92502 0.00034 0.00000 0.01157 0.01126 2.93628 D8 2.69226 -0.00054 0.00000 0.03619 0.03620 2.72847 D9 -1.85527 0.00117 0.00000 0.04738 0.04689 -1.80838 D10 -0.05415 0.00008 0.00000 0.04967 0.04981 -0.00434 D11 0.61329 0.00038 0.00000 0.00174 0.00210 0.61540 D12 -1.11966 -0.00161 0.00000 -0.03400 -0.03309 -1.15275 D13 -2.92066 -0.00053 0.00000 -0.02508 -0.02474 -2.94541 D14 -2.69118 0.00064 0.00000 -0.03335 -0.03352 -2.72470 D15 1.85906 -0.00135 0.00000 -0.06909 -0.06872 1.79034 D16 0.05805 -0.00027 0.00000 -0.06016 -0.06037 -0.00232 D17 0.58053 0.00012 0.00000 0.00461 0.00519 0.58572 D18 2.74099 -0.00009 0.00000 0.00196 0.00178 2.74278 D19 -1.52312 -0.00005 0.00000 0.00389 0.00383 -1.51928 D20 -1.21193 0.00127 0.00000 0.03149 0.03283 -1.17910 D21 0.94854 0.00107 0.00000 0.02884 0.02942 0.97796 D22 2.96761 0.00111 0.00000 0.03077 0.03147 2.99908 D23 -2.94260 -0.00048 0.00000 -0.00861 -0.00790 -2.95049 D24 -0.78213 -0.00068 0.00000 -0.01126 -0.01130 -0.79343 D25 1.23694 -0.00065 0.00000 -0.00933 -0.00925 1.22769 D26 -0.99200 -0.00096 0.00000 -0.01125 -0.01120 -1.00320 D27 0.95485 -0.00068 0.00000 -0.00484 -0.00656 0.94829 D28 3.06802 -0.00075 0.00000 -0.03614 -0.03433 3.03369 D29 1.11148 -0.00043 0.00000 -0.00970 -0.00912 1.10236 D30 3.05834 -0.00015 0.00000 -0.00328 -0.00449 3.05385 D31 -1.11168 -0.00022 0.00000 -0.03459 -0.03226 -1.14394 D32 -3.12322 -0.00024 0.00000 -0.00482 -0.00436 -3.12758 D33 -1.17636 0.00004 0.00000 0.00160 0.00027 -1.17609 D34 0.93681 -0.00003 0.00000 -0.02971 -0.02750 0.90931 D35 -0.59056 -0.00021 0.00000 0.00343 0.00284 -0.58772 D36 1.51217 -0.00004 0.00000 0.00042 0.00057 1.51274 D37 -2.75054 0.00001 0.00000 0.00132 0.00152 -2.74901 D38 1.20074 -0.00128 0.00000 -0.00023 -0.00192 1.19882 D39 -2.97972 -0.00111 0.00000 -0.00324 -0.00419 -2.98390 D40 -0.95924 -0.00106 0.00000 -0.00234 -0.00323 -0.96247 D41 2.92983 0.00066 0.00000 0.02996 0.02913 2.95896 D42 -1.25062 0.00083 0.00000 0.02695 0.02686 -1.22376 D43 0.76986 0.00088 0.00000 0.02785 0.02781 0.79767 D44 0.97834 0.00108 0.00000 0.01897 0.01961 0.99796 D45 -0.97044 0.00026 0.00000 0.03823 0.03778 -0.93266 D46 -3.07651 0.00043 0.00000 0.02043 0.01883 -3.05769 D47 -1.12442 0.00088 0.00000 0.01226 0.01238 -1.11204 D48 -3.07320 0.00006 0.00000 0.03153 0.03055 -3.04265 D49 1.10391 0.00023 0.00000 0.01372 0.01159 1.11550 D50 3.11012 0.00052 0.00000 0.00828 0.00887 3.11899 D51 1.16134 -0.00030 0.00000 0.02755 0.02704 1.18838 D52 -0.94473 -0.00013 0.00000 0.00974 0.00809 -0.93665 D53 0.00636 0.00019 0.00000 -0.00391 -0.00401 0.00234 D54 -2.15462 -0.00006 0.00000 -0.00469 -0.00430 -2.15892 D55 2.09488 0.00023 0.00000 0.00019 0.00046 2.09534 D56 -2.08018 -0.00008 0.00000 -0.00850 -0.00894 -2.08912 D57 2.04204 -0.00034 0.00000 -0.00929 -0.00924 2.03280 D58 0.00835 -0.00005 0.00000 -0.00441 -0.00447 0.00387 D59 2.16723 0.00034 0.00000 -0.00085 -0.00135 2.16588 D60 0.00625 0.00008 0.00000 -0.00164 -0.00164 0.00462 D61 -2.02743 0.00037 0.00000 0.00324 0.00313 -2.02431 D62 0.00785 -0.00024 0.00000 -0.00467 -0.00532 0.00253 D63 1.87987 -0.00063 0.00000 -0.04999 -0.05090 1.82897 D64 -1.75653 -0.00099 0.00000 -0.03245 -0.03426 -1.79079 D65 -1.86408 0.00011 0.00000 -0.00003 0.00003 -1.86404 D66 0.00794 -0.00027 0.00000 -0.04535 -0.04555 -0.03761 D67 2.65472 -0.00063 0.00000 -0.02781 -0.02891 2.62582 D68 1.77011 0.00064 0.00000 -0.00200 -0.00052 1.76960 D69 -2.64106 0.00025 0.00000 -0.04732 -0.04609 -2.68715 D70 0.00573 -0.00010 0.00000 -0.02978 -0.02945 -0.02372 D71 1.20017 -0.00031 0.00000 -0.03837 -0.03903 1.16115 D72 -1.93912 -0.00073 0.00000 -0.08047 -0.08131 -2.02042 D73 -3.13982 0.00061 0.00000 0.07039 0.07051 -3.06931 D74 0.00407 0.00019 0.00000 0.02829 0.02823 0.03231 D75 -0.45960 -0.00004 0.00000 0.08531 0.08566 -0.37393 D76 2.68430 -0.00046 0.00000 0.04321 0.04338 2.72768 D77 -1.18767 -0.00086 0.00000 -0.08756 -0.08668 -1.27436 D78 1.95488 -0.00063 0.00000 -0.07848 -0.07746 1.87742 D79 3.12317 0.00004 0.00000 0.03934 0.03949 -3.12053 D80 -0.01746 0.00026 0.00000 0.04842 0.04871 0.03125 D81 0.44221 0.00060 0.00000 0.02722 0.02658 0.46879 D82 -2.69842 0.00082 0.00000 0.03629 0.03580 -2.66262 D83 0.02006 -0.00017 0.00000 -0.03094 -0.03059 -0.01053 D84 -3.12077 0.00001 0.00000 -0.02374 -0.02326 3.13916 D85 -0.01508 -0.00001 0.00000 0.00230 0.00207 -0.01301 D86 3.12834 -0.00034 0.00000 -0.03121 -0.03142 3.09692 Item Value Threshold Converged? Maximum Force 0.005423 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.336817 0.001800 NO RMS Displacement 0.056301 0.001200 NO Predicted change in Energy=-1.240869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135421 -0.236219 -1.154190 2 6 0 0.141061 -1.218074 -1.181019 3 6 0 0.776378 1.045778 -0.746841 4 6 0 -1.151113 -0.860056 -0.800409 5 6 0 -1.662346 0.499035 -1.130340 6 6 0 -0.571921 1.577749 -1.098251 7 6 0 0.276956 0.555913 1.234683 8 6 0 -0.725766 -0.431399 1.336280 9 6 0 -0.068850 -1.703978 1.730067 10 6 0 1.555976 -0.108234 1.622309 11 8 0 2.706750 0.268363 1.774812 12 8 0 -0.457432 -2.843578 1.932023 13 1 0 2.194630 -0.513575 -1.263176 14 1 0 0.413494 -2.275605 -1.313865 15 1 0 1.556458 1.792689 -0.526198 16 1 0 -1.910381 -1.641963 -0.632223 17 1 0 -2.102868 0.460257 -2.165389 18 1 0 -2.501151 0.778241 -0.439484 19 1 0 -0.865148 2.394072 -0.386503 20 1 0 -0.498195 2.052858 -2.115878 21 1 0 0.165079 1.636297 1.354212 22 1 0 -1.777396 -0.253229 1.574607 23 8 0 1.304286 -1.469669 1.902065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397680 0.000000 3 C 1.392251 2.391059 0.000000 4 C 2.396366 1.393828 2.711143 0.000000 5 C 2.892864 2.490644 2.528512 1.489074 0.000000 6 C 2.491711 2.886489 1.491439 2.523305 1.534171 7 C 2.659163 3.000185 2.101387 2.861110 3.058997 8 C 3.115213 2.776156 2.962749 2.220385 2.797697 9 C 3.453045 2.958815 3.796135 2.878682 3.946445 10 C 2.811084 3.330521 2.748161 3.709869 4.278253 11 O 3.361954 4.186788 3.269472 4.773699 5.251869 12 O 4.342834 3.562511 4.881157 3.446990 4.690730 13 H 1.100331 2.172605 2.170167 3.395320 3.989898 14 H 2.169279 1.100109 3.388921 2.171500 3.470075 15 H 2.165205 3.390698 1.102308 3.800420 3.521254 16 H 3.394919 2.165473 3.802074 1.102793 2.212129 17 H 3.463252 2.970016 3.262694 2.124201 1.125561 18 H 3.842471 3.393587 3.302762 2.153343 1.121977 19 H 3.392646 3.832924 2.154610 3.292786 2.186317 20 H 2.972107 3.461446 2.124384 3.262181 2.177360 21 H 3.277188 3.817775 2.266456 3.550568 3.287225 22 H 3.991381 3.493548 3.687588 2.530054 2.809961 23 O 3.300092 3.304814 3.690916 3.701888 4.676770 6 7 8 9 10 6 C 0.000000 7 C 2.684646 0.000000 8 C 3.160267 1.410871 0.000000 9 C 4.361445 2.339251 1.485283 0.000000 10 C 3.843427 1.492393 2.322196 2.279928 0.000000 11 O 4.551777 2.505659 3.530459 3.405303 1.220395 12 O 5.361325 3.547132 2.499104 1.220848 3.410548 13 H 3.471979 3.325745 3.910580 3.936992 2.982986 14 H 3.983198 3.811985 3.423781 3.134475 3.824118 15 H 2.214371 2.503486 3.691062 4.467554 2.868727 16 H 3.517841 3.619453 2.596879 2.995913 4.410314 17 H 2.175171 4.151289 3.866930 4.898543 5.296883 18 H 2.189775 3.251175 2.787213 4.096883 4.636497 19 H 1.122030 2.703974 3.312203 4.680595 4.019789 20 H 1.125490 3.750728 4.259192 5.393464 4.781629 21 H 2.561479 1.092719 2.251509 3.369485 2.247190 22 H 3.456852 2.233970 1.092918 2.246769 3.336865 23 O 4.669990 2.367232 2.349304 1.403562 1.412486 11 12 13 14 15 11 O 0.000000 12 O 4.440827 0.000000 13 H 3.178533 4.761475 0.000000 14 H 4.612019 3.408356 2.505945 0.000000 15 H 2.990216 5.620816 2.503849 4.298582 0.000000 16 H 5.546266 3.182812 4.303774 2.503304 4.881296 17 H 6.220485 5.514668 4.497868 3.813412 4.225280 18 H 5.682017 4.787317 4.939394 4.311110 4.183397 19 H 4.684910 5.742366 4.311057 4.929585 2.499070 20 H 5.347296 6.353129 3.816410 4.495553 2.610818 21 H 2.916889 4.559678 3.948639 4.741658 2.344427 22 H 4.518817 2.929156 4.888536 4.151298 4.440017 23 O 2.236930 2.234317 3.424263 3.432964 4.074682 16 17 18 19 20 16 H 0.000000 17 H 2.609018 0.000000 18 H 2.498708 1.799580 0.000000 19 H 4.176417 2.904483 2.300048 0.000000 20 H 4.224595 2.261372 2.906334 1.800505 0.000000 21 H 4.358950 4.349051 3.326017 2.160018 3.557384 22 H 2.610817 3.821330 2.375777 3.418531 4.535866 23 O 4.097119 5.646015 5.001730 4.987232 5.639238 21 22 23 21 H 0.000000 22 H 2.718841 0.000000 23 O 3.353351 3.329222 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874111 0.730880 1.401363 2 6 0 0.822431 -0.664415 1.464533 3 6 0 1.341858 1.314479 0.227061 4 6 0 1.241605 -1.391928 0.351980 5 6 0 2.374899 -0.885436 -0.470487 6 6 0 2.430514 0.646029 -0.542610 7 6 0 -0.210363 0.652745 -1.025354 8 6 0 -0.359628 -0.750057 -1.045934 9 6 0 -1.559478 -1.088847 -0.238687 10 6 0 -1.363186 1.182615 -0.239559 11 8 0 -1.770459 2.298423 0.040559 12 8 0 -2.114566 -2.128888 0.078583 13 1 0 0.382973 1.341616 2.173707 14 1 0 0.290796 -1.159913 2.290418 15 1 0 1.218039 2.397376 0.062476 16 1 0 1.041799 -2.475086 0.297218 17 1 0 3.330681 -1.261109 -0.009792 18 1 0 2.330171 -1.318610 -1.504504 19 1 0 2.408628 0.977474 -1.614345 20 1 0 3.413314 0.996049 -0.120331 21 1 0 0.276324 1.283692 -1.773067 22 1 0 -0.019518 -1.418146 -1.841203 23 8 0 -2.143698 0.100498 0.224057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589632 0.8596131 0.6520774 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8081718303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999475 0.014520 0.006188 0.028295 Ang= 3.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.483334342251E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256212 -0.004477037 0.000365075 2 6 -0.001070836 -0.000506217 0.003442930 3 6 -0.003024661 0.001721023 -0.004314640 4 6 -0.001134035 -0.002009840 -0.000762784 5 6 0.005378840 0.004976525 0.002933430 6 6 -0.005514892 -0.003419526 -0.001587078 7 6 0.003627698 -0.003550886 0.008296361 8 6 -0.000260693 0.006645156 -0.010882516 9 6 -0.003269646 0.001274123 -0.000508799 10 6 -0.000014580 -0.001847159 0.004365728 11 8 0.000263100 -0.000479034 -0.001035804 12 8 0.000311094 -0.000170751 0.000175816 13 1 0.000295871 -0.000163153 -0.001108100 14 1 -0.000105885 -0.000347359 -0.000862054 15 1 0.000693262 0.000643965 -0.001186881 16 1 0.000333842 0.000708838 0.000799545 17 1 0.000243492 -0.000563962 0.000033233 18 1 0.000846643 0.000045180 0.000528820 19 1 -0.000199669 -0.000084398 -0.000208037 20 1 -0.000078922 -0.000274720 0.000041248 21 1 -0.003053652 0.000376909 0.006815393 22 1 0.000058595 -0.000841127 -0.004748298 23 8 0.005931246 0.002343451 -0.000592590 ------------------------------------------------------------------- Cartesian Forces: Max 0.010882516 RMS 0.002944930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007316486 RMS 0.001812440 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05592 -0.00001 0.00048 0.00697 0.00826 Eigenvalues --- 0.00955 0.01062 0.01113 0.01384 0.01474 Eigenvalues --- 0.01722 0.02081 0.02360 0.02465 0.02635 Eigenvalues --- 0.02752 0.02906 0.03598 0.03793 0.03940 Eigenvalues --- 0.04234 0.04456 0.04532 0.04894 0.05059 Eigenvalues --- 0.05600 0.05988 0.06859 0.07301 0.08028 Eigenvalues --- 0.08122 0.08320 0.08800 0.09370 0.09550 Eigenvalues --- 0.11809 0.12557 0.15619 0.16425 0.23323 Eigenvalues --- 0.26637 0.28578 0.32834 0.32904 0.33075 Eigenvalues --- 0.33293 0.33918 0.34190 0.35012 0.35184 Eigenvalues --- 0.35499 0.35876 0.36132 0.41110 0.46019 Eigenvalues --- 0.49270 0.50226 0.51014 0.54241 0.64057 Eigenvalues --- 1.07137 1.24723 1.28248 Eigenvectors required to have negative eigenvalues: R7 R10 D5 D17 D11 1 0.55430 0.54164 0.14843 -0.14738 -0.14491 D67 D69 D35 D19 D8 1 0.14374 -0.14298 0.13898 -0.12535 0.12233 RFO step: Lambda0=1.249449093D-06 Lambda=-5.94571274D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04254930 RMS(Int)= 0.00109720 Iteration 2 RMS(Cart)= 0.00128072 RMS(Int)= 0.00063435 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00063435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64123 -0.00096 0.00000 0.00117 0.00059 2.64182 R2 2.63097 0.00438 0.00000 0.00400 0.00373 2.63470 R3 2.07932 0.00044 0.00000 0.00009 0.00009 2.07941 R4 2.63395 -0.00236 0.00000 -0.00215 -0.00242 2.63153 R5 2.07890 0.00041 0.00000 0.00060 0.00060 2.07950 R6 2.81841 0.00083 0.00000 -0.00199 -0.00248 2.81594 R7 3.97105 0.00732 0.00000 0.10500 0.10567 4.07671 R8 2.08306 0.00069 0.00000 0.00106 0.00106 2.08412 R9 2.81394 -0.00060 0.00000 0.00309 0.00257 2.81651 R10 4.19592 -0.00578 0.00000 -0.11310 -0.11264 4.08327 R11 2.08398 -0.00061 0.00000 -0.00001 -0.00001 2.08396 R12 2.89916 -0.00651 0.00000 0.00187 0.00058 2.89975 R13 2.12700 -0.00011 0.00000 0.00019 0.00019 2.12720 R14 2.12023 -0.00030 0.00000 -0.00019 -0.00019 2.12004 R15 2.12033 -0.00014 0.00000 -0.00005 -0.00005 2.12028 R16 2.12687 -0.00016 0.00000 0.00043 0.00043 2.12730 R17 2.66616 -0.00351 0.00000 -0.00343 -0.00149 2.66467 R18 2.82021 0.00149 0.00000 -0.00714 -0.00730 2.81291 R19 2.06494 0.00143 0.00000 0.00159 0.00159 2.06653 R20 2.80678 0.00039 0.00000 0.00751 0.00771 2.81449 R21 2.06532 -0.00123 0.00000 -0.00046 -0.00046 2.06486 R22 2.30707 0.00009 0.00000 -0.00005 -0.00005 2.30702 R23 2.65235 0.00465 0.00000 0.00687 0.00691 2.65926 R24 2.30621 -0.00003 0.00000 -0.00005 -0.00005 2.30616 R25 2.66921 -0.00324 0.00000 -0.00253 -0.00271 2.66651 A1 2.05896 -0.00038 0.00000 0.00435 0.00378 2.06274 A2 2.10119 0.00007 0.00000 -0.00383 -0.00362 2.09757 A3 2.10521 0.00045 0.00000 0.00064 0.00092 2.10613 A4 2.06447 -0.00079 0.00000 -0.00149 -0.00206 2.06242 A5 2.09606 0.00044 0.00000 0.00064 0.00084 2.09690 A6 2.10537 0.00049 0.00000 0.00123 0.00152 2.10689 A7 2.08591 -0.00070 0.00000 -0.00121 -0.00043 2.08548 A8 1.69363 0.00011 0.00000 -0.01143 -0.01206 1.68157 A9 2.09439 0.00030 0.00000 -0.00287 -0.00302 2.09137 A10 1.66139 0.00061 0.00000 0.02306 0.02292 1.68431 A11 2.03224 0.00017 0.00000 -0.00176 -0.00246 2.02978 A12 1.70863 -0.00014 0.00000 0.00377 0.00442 1.71305 A13 2.08543 0.00111 0.00000 0.00428 0.00505 2.09048 A14 1.70598 0.00032 0.00000 -0.02510 -0.02574 1.68024 A15 2.09187 -0.00071 0.00000 -0.00084 -0.00088 2.09098 A16 1.67376 -0.00176 0.00000 0.00465 0.00441 1.67817 A17 2.03147 0.00006 0.00000 -0.00220 -0.00285 2.02861 A18 1.69311 0.00031 0.00000 0.01820 0.01897 1.71208 A19 1.97479 0.00189 0.00000 0.00208 0.00170 1.97649 A20 1.88249 -0.00145 0.00000 -0.00273 -0.00263 1.87986 A21 1.92556 -0.00006 0.00000 -0.00016 -0.00002 1.92555 A22 1.89825 -0.00015 0.00000 0.00093 0.00145 1.89970 A23 1.92146 -0.00095 0.00000 -0.00200 -0.00228 1.91918 A24 1.85689 0.00064 0.00000 0.00189 0.00183 1.85872 A25 1.97869 -0.00046 0.00000 0.00040 0.00005 1.97874 A26 1.92441 -0.00018 0.00000 0.00014 0.00026 1.92468 A27 1.88009 0.00068 0.00000 0.00013 0.00022 1.88031 A28 1.91673 0.00042 0.00000 0.00217 0.00190 1.91863 A29 1.90124 -0.00039 0.00000 -0.00248 -0.00199 1.89925 A30 1.85829 -0.00004 0.00000 -0.00051 -0.00057 1.85772 A31 1.98225 -0.00689 0.00000 -0.10658 -0.10550 1.87676 A32 1.71629 0.00151 0.00000 0.02976 0.02944 1.74572 A33 1.46761 0.00508 0.00000 0.07998 0.07844 1.54605 A34 1.85352 0.00278 0.00000 0.01610 0.01627 1.86979 A35 2.22843 -0.00236 0.00000 -0.02320 -0.02139 2.20704 A36 2.09362 -0.00048 0.00000 0.00442 0.00236 2.09598 A37 1.77414 0.00650 0.00000 0.10308 0.10415 1.87830 A38 1.74614 -0.00130 0.00000 -0.00178 -0.00253 1.74362 A39 1.62782 -0.00388 0.00000 -0.07855 -0.07934 1.54848 A40 1.88003 -0.00207 0.00000 -0.01395 -0.01510 1.86493 A41 2.19627 0.00007 0.00000 0.00800 0.00984 2.20612 A42 2.10300 0.00155 0.00000 -0.00107 -0.00198 2.10102 A43 2.35020 -0.00009 0.00000 -0.00134 -0.00157 2.34863 A44 1.89880 0.00107 0.00000 0.00531 0.00571 1.90451 A45 2.03415 -0.00098 0.00000 -0.00407 -0.00430 2.02984 A46 2.35078 0.00045 0.00000 0.00275 0.00279 2.35357 A47 1.90463 -0.00030 0.00000 -0.00426 -0.00441 1.90022 A48 2.02718 -0.00012 0.00000 0.00190 0.00194 2.02912 A49 1.88700 -0.00142 0.00000 -0.00177 -0.00168 1.88532 D1 0.00070 0.00046 0.00000 -0.00044 -0.00043 0.00027 D2 -2.94348 -0.00037 0.00000 -0.00272 -0.00235 -2.94583 D3 2.94180 0.00129 0.00000 0.00611 0.00577 2.94757 D4 -0.00239 0.00046 0.00000 0.00383 0.00385 0.00146 D5 -0.61410 0.00036 0.00000 0.00476 0.00445 -0.60965 D6 1.13224 0.00098 0.00000 0.02467 0.02398 1.15622 D7 2.93628 0.00096 0.00000 0.02126 0.02096 2.95724 D8 2.72847 -0.00043 0.00000 -0.00127 -0.00124 2.72723 D9 -1.80838 0.00019 0.00000 0.01864 0.01829 -1.79008 D10 -0.00434 0.00017 0.00000 0.01523 0.01528 0.01094 D11 0.61540 -0.00126 0.00000 -0.01064 -0.01036 0.60504 D12 -1.15275 0.00034 0.00000 -0.00203 -0.00119 -1.15394 D13 -2.94541 -0.00004 0.00000 -0.00782 -0.00750 -2.95291 D14 -2.72470 -0.00044 0.00000 -0.00842 -0.00851 -2.73321 D15 1.79034 0.00116 0.00000 0.00019 0.00066 1.79100 D16 -0.00232 0.00079 0.00000 -0.00560 -0.00565 -0.00797 D17 0.58572 -0.00013 0.00000 0.00138 0.00177 0.58749 D18 2.74278 -0.00005 0.00000 0.00462 0.00450 2.74728 D19 -1.51928 0.00018 0.00000 0.00416 0.00409 -1.51519 D20 -1.17910 -0.00047 0.00000 0.00125 0.00229 -1.17682 D21 0.97796 -0.00040 0.00000 0.00450 0.00502 0.98298 D22 2.99908 -0.00016 0.00000 0.00403 0.00461 3.00369 D23 -2.95049 -0.00067 0.00000 -0.01481 -0.01433 -2.96482 D24 -0.79343 -0.00059 0.00000 -0.01157 -0.01160 -0.80503 D25 1.22769 -0.00036 0.00000 -0.01203 -0.01201 1.21568 D26 -1.00320 -0.00077 0.00000 -0.00436 -0.00458 -1.00778 D27 0.94829 0.00091 0.00000 -0.00569 -0.00679 0.94150 D28 3.03369 0.00093 0.00000 0.00648 0.00790 3.04160 D29 1.10236 -0.00135 0.00000 -0.00309 -0.00278 1.09957 D30 3.05385 0.00033 0.00000 -0.00442 -0.00499 3.04886 D31 -1.14394 0.00035 0.00000 0.00775 0.00971 -1.13423 D32 -3.12758 -0.00108 0.00000 0.00048 0.00042 -3.12716 D33 -1.17609 0.00060 0.00000 -0.00085 -0.00179 -1.17788 D34 0.90931 0.00062 0.00000 0.01132 0.01291 0.92222 D35 -0.58772 0.00056 0.00000 0.01617 0.01581 -0.57192 D36 1.51274 0.00057 0.00000 0.01676 0.01688 1.52962 D37 -2.74901 0.00048 0.00000 0.01739 0.01757 -2.73145 D38 1.19882 0.00013 0.00000 -0.00946 -0.01058 1.18824 D39 -2.98390 0.00013 0.00000 -0.00886 -0.00950 -2.99340 D40 -0.96247 0.00004 0.00000 -0.00824 -0.00882 -0.97129 D41 2.95896 -0.00043 0.00000 0.01319 0.01267 2.97163 D42 -1.22376 -0.00043 0.00000 0.01379 0.01375 -1.21001 D43 0.79767 -0.00051 0.00000 0.01441 0.01443 0.81210 D44 0.99796 0.00059 0.00000 0.00988 0.01075 1.00870 D45 -0.93266 0.00140 0.00000 -0.00240 -0.00222 -0.93488 D46 -3.05769 0.00099 0.00000 0.01816 0.01728 -3.04040 D47 -1.11204 -0.00023 0.00000 0.00951 0.00972 -1.10232 D48 -3.04265 0.00059 0.00000 -0.00277 -0.00325 -3.04591 D49 1.11550 0.00017 0.00000 0.01779 0.01625 1.13176 D50 3.11899 0.00000 0.00000 0.00757 0.00817 3.12716 D51 1.18838 0.00081 0.00000 -0.00471 -0.00480 1.18358 D52 -0.93665 0.00039 0.00000 0.01585 0.01470 -0.92194 D53 0.00234 -0.00106 0.00000 -0.01293 -0.01293 -0.01058 D54 -2.15892 -0.00081 0.00000 -0.01506 -0.01476 -2.17368 D55 2.09534 -0.00077 0.00000 -0.01424 -0.01400 2.08134 D56 -2.08912 -0.00033 0.00000 -0.01146 -0.01169 -2.10081 D57 2.03280 -0.00008 0.00000 -0.01359 -0.01352 2.01928 D58 0.00387 -0.00004 0.00000 -0.01277 -0.01277 -0.00889 D59 2.16588 -0.00049 0.00000 -0.01315 -0.01345 2.15243 D60 0.00462 -0.00024 0.00000 -0.01527 -0.01528 -0.01066 D61 -2.02431 -0.00020 0.00000 -0.01446 -0.01453 -2.03883 D62 0.00253 0.00132 0.00000 -0.00243 -0.00254 -0.00001 D63 1.82897 0.00179 0.00000 0.03109 0.03053 1.85950 D64 -1.79079 0.00118 0.00000 0.01471 0.01347 -1.77732 D65 -1.86404 0.00104 0.00000 0.00037 0.00074 -1.86331 D66 -0.03761 0.00150 0.00000 0.03388 0.03381 -0.00380 D67 2.62582 0.00089 0.00000 0.01750 0.01675 2.64256 D68 1.76960 0.00099 0.00000 0.00234 0.00366 1.77326 D69 -2.68715 0.00145 0.00000 0.03586 0.03673 -2.65042 D70 -0.02372 0.00085 0.00000 0.01947 0.01967 -0.00406 D71 1.16115 0.00387 0.00000 0.05926 0.05847 1.21962 D72 -2.02042 0.00512 0.00000 0.07210 0.07120 -1.94922 D73 -3.06931 -0.00214 0.00000 -0.03961 -0.03955 -3.10886 D74 0.03231 -0.00089 0.00000 -0.02677 -0.02681 0.00549 D75 -0.37393 -0.00284 0.00000 -0.05116 -0.05069 -0.42462 D76 2.72768 -0.00159 0.00000 -0.03833 -0.03795 2.68973 D77 -1.27436 0.00397 0.00000 0.06364 0.06420 -1.21015 D78 1.87742 0.00437 0.00000 0.07685 0.07753 1.95494 D79 -3.12053 -0.00202 0.00000 -0.04370 -0.04365 3.11901 D80 0.03125 -0.00162 0.00000 -0.03049 -0.03033 0.00092 D81 0.46879 -0.00105 0.00000 -0.03160 -0.03200 0.43679 D82 -2.66262 -0.00064 0.00000 -0.01838 -0.01868 -2.68130 D83 -0.01053 0.00099 0.00000 0.01289 0.01306 0.00253 D84 3.13916 0.00131 0.00000 0.02339 0.02364 -3.12038 D85 -0.01301 -0.00003 0.00000 0.00833 0.00811 -0.00490 D86 3.09692 0.00097 0.00000 0.01855 0.01823 3.11516 Item Value Threshold Converged? Maximum Force 0.007316 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.227811 0.001800 NO RMS Displacement 0.042518 0.001200 NO Predicted change in Energy=-3.284725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118471 -0.247564 -1.150610 2 6 0 0.121587 -1.227636 -1.158727 3 6 0 0.767163 1.045956 -0.766877 4 6 0 -1.167295 -0.857422 -0.783342 5 6 0 -1.675480 0.501890 -1.123058 6 6 0 -0.579619 1.576001 -1.121441 7 6 0 0.309358 0.569461 1.286735 8 6 0 -0.695735 -0.419513 1.279379 9 6 0 -0.044084 -1.700332 1.670604 10 6 0 1.578276 -0.097960 1.686885 11 8 0 2.724073 0.275840 1.878504 12 8 0 -0.435976 -2.843981 1.840591 13 1 0 2.175489 -0.532691 -1.261273 14 1 0 0.390471 -2.288409 -1.274477 15 1 0 1.554207 1.796002 -0.581643 16 1 0 -1.930911 -1.633206 -0.606743 17 1 0 -2.132044 0.449806 -2.150655 18 1 0 -2.500811 0.795751 -0.422284 19 1 0 -0.863683 2.411142 -0.428084 20 1 0 -0.510817 2.026125 -2.150953 21 1 0 0.168655 1.637506 1.474765 22 1 0 -1.761193 -0.262603 1.464098 23 8 0 1.323818 -1.468491 1.905900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397993 0.000000 3 C 1.394224 2.395733 0.000000 4 C 2.394063 1.392548 2.713898 0.000000 5 C 2.892853 2.494391 2.527721 1.490432 0.000000 6 C 2.491937 2.890236 1.490129 2.526108 1.534479 7 C 2.694967 3.040576 2.157303 2.915771 3.122699 8 C 3.037394 2.695448 2.911157 2.160776 2.753286 9 C 3.379544 2.873326 3.760523 2.827358 3.913538 10 C 2.878400 3.390519 2.826199 3.770539 4.340798 11 O 3.468060 4.272955 3.379441 4.848964 5.330716 12 O 4.254994 3.452442 4.835084 3.371390 4.638366 13 H 1.100378 2.170709 2.172542 3.392355 3.989915 14 H 2.170341 1.100425 3.393751 2.171537 3.475176 15 H 2.165584 3.395264 1.102870 3.806300 3.521184 16 H 3.393306 2.163775 3.805674 1.102787 2.211439 17 H 3.471636 2.979360 3.267359 2.123471 1.125664 18 H 3.836426 3.393143 3.295603 2.154440 1.121878 19 H 3.394067 3.839961 2.153641 3.301802 2.187977 20 H 2.970678 3.459973 2.123589 3.258246 2.176304 21 H 3.368714 3.891855 2.394390 3.620563 3.382180 22 H 3.889652 3.369772 3.616927 2.399482 2.699106 23 O 3.297740 3.300804 3.711610 3.716325 4.696038 6 7 8 9 10 6 C 0.000000 7 C 2.757303 0.000000 8 C 3.124019 1.410083 0.000000 9 C 4.337819 2.328998 1.489364 0.000000 10 C 3.917315 1.488530 2.332506 2.280332 0.000000 11 O 4.648061 2.503448 3.540841 3.407516 1.220367 12 O 5.322641 3.537493 2.502095 1.220823 3.409028 13 H 3.472284 3.345075 3.835577 3.858211 3.039291 14 H 3.987250 3.838464 3.345863 3.034497 3.870222 15 H 2.212013 2.558299 3.665263 4.455503 2.955316 16 H 3.519931 3.668215 2.560501 2.958197 4.464538 17 H 2.176607 4.217868 3.818879 4.856408 5.365933 18 H 2.188285 3.296818 2.762394 4.079966 4.678276 19 H 1.122005 2.776404 3.310021 4.688331 4.090458 20 H 1.125718 3.822599 4.216933 5.358043 4.858503 21 H 2.702588 1.093560 2.239793 3.350339 2.245856 22 H 3.385498 2.238520 1.092677 2.249038 3.350940 23 O 4.696467 2.359182 2.360398 1.407220 1.411054 11 12 13 14 15 11 O 0.000000 12 O 4.440792 0.000000 13 H 3.288292 4.667266 0.000000 14 H 4.686402 3.270370 2.503799 0.000000 15 H 3.119584 5.599776 2.504137 4.303106 0.000000 16 H 5.611576 3.112916 4.301402 2.502793 4.889392 17 H 6.312389 5.445707 4.506788 3.824734 4.226404 18 H 5.732656 4.757289 4.933198 4.312515 4.179602 19 H 4.769890 5.739872 4.312415 4.937111 2.499634 20 H 5.455689 6.297298 3.815143 4.493967 2.603847 21 H 2.923577 4.536864 4.027783 4.797952 2.484691 22 H 4.536438 2.925997 4.795629 4.029062 4.406222 23 O 2.236997 2.234527 3.410579 3.414411 4.110702 16 17 18 19 20 16 H 0.000000 17 H 2.600589 0.000000 18 H 2.501728 1.800815 0.000000 19 H 4.186603 2.902211 2.299937 0.000000 20 H 4.218052 2.261229 2.908985 1.800286 0.000000 21 H 4.408901 4.455055 3.381331 2.298927 3.709250 22 H 2.489124 3.702904 2.285954 3.396291 4.457613 23 O 4.115065 5.663787 5.017472 5.028339 5.660061 21 22 23 21 H 0.000000 22 H 2.708292 0.000000 23 O 3.341781 3.341653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832918 0.694984 1.426691 2 6 0 0.840278 -0.702982 1.421992 3 6 0 1.294389 1.359789 0.291376 4 6 0 1.308508 -1.354060 0.283552 5 6 0 2.423638 -0.756924 -0.504675 6 6 0 2.419619 0.777506 -0.493027 7 6 0 -0.284870 0.707309 -1.025501 8 6 0 -0.278462 -0.702752 -1.030325 9 6 0 -1.461858 -1.142621 -0.240202 10 6 0 -1.472790 1.137684 -0.238516 11 8 0 -1.966675 2.214332 0.055084 12 8 0 -1.940051 -2.226380 0.055104 13 1 0 0.306896 1.242756 2.222981 14 1 0 0.318692 -1.260999 2.214141 15 1 0 1.141154 2.447465 0.192367 16 1 0 1.163069 -2.441848 0.175368 17 1 0 3.391138 -1.121380 -0.059440 18 1 0 2.398148 -1.131960 -1.561703 19 1 0 2.403363 1.167909 -1.544796 20 1 0 3.381389 1.139680 -0.033605 21 1 0 0.126761 1.361608 -1.799016 22 1 0 0.135867 -1.346647 -1.809859 23 8 0 -2.155110 -0.008476 0.221734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616223 0.8562467 0.6481655 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4857799190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 -0.015027 0.001484 -0.027076 Ang= -3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512060770831E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604360 -0.001794336 0.001407421 2 6 0.003216517 0.000782711 0.001098053 3 6 0.000086161 -0.000015379 -0.001786724 4 6 -0.001907828 0.000449921 -0.000630072 5 6 0.005521627 0.004880018 0.001121995 6 6 -0.005481449 -0.004574540 0.001480538 7 6 -0.000912370 0.001633863 -0.002037342 8 6 0.000660735 0.000664966 -0.001651629 9 6 -0.001342255 0.000040513 0.001317241 10 6 -0.001198932 -0.001544492 0.001593165 11 8 0.000046901 -0.000361843 -0.000588927 12 8 0.000295564 -0.000165033 -0.000410803 13 1 0.000200246 0.000134904 -0.000869221 14 1 -0.000173648 -0.000225439 -0.000952411 15 1 -0.000352493 -0.000122099 0.000421087 16 1 -0.000007869 0.000236375 0.000377530 17 1 0.000203237 -0.000153405 0.000167589 18 1 0.000564557 -0.000052201 0.000293820 19 1 -0.000017413 -0.000611295 0.000339086 20 1 0.000268337 -0.000262860 0.000149804 21 1 -0.000809529 -0.000416674 -0.000070219 22 1 -0.000000569 0.000524954 -0.000126761 23 8 0.001744832 0.000951372 -0.000643221 ------------------------------------------------------------------- Cartesian Forces: Max 0.005521627 RMS 0.001545338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007111138 RMS 0.000778925 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05690 -0.00488 0.00002 0.00460 0.00867 Eigenvalues --- 0.00954 0.01064 0.01293 0.01410 0.01722 Eigenvalues --- 0.01798 0.02082 0.02368 0.02481 0.02654 Eigenvalues --- 0.02833 0.03319 0.03637 0.03920 0.03973 Eigenvalues --- 0.04256 0.04479 0.04872 0.05030 0.05306 Eigenvalues --- 0.05806 0.06402 0.06903 0.07423 0.08033 Eigenvalues --- 0.08167 0.08352 0.08806 0.09398 0.09585 Eigenvalues --- 0.11927 0.12659 0.15678 0.16438 0.24384 Eigenvalues --- 0.26643 0.28793 0.32834 0.32903 0.33061 Eigenvalues --- 0.33294 0.33922 0.34192 0.35028 0.35185 Eigenvalues --- 0.35506 0.35883 0.36231 0.41102 0.46177 Eigenvalues --- 0.49291 0.50245 0.51076 0.54263 0.64092 Eigenvalues --- 1.07315 1.24728 1.28252 Eigenvectors required to have negative eigenvalues: R10 R7 D17 D69 D67 1 0.56267 0.54709 -0.14858 -0.14700 0.14190 D5 D11 D19 D35 D18 1 0.14110 -0.13780 -0.12774 0.12457 -0.11762 RFO step: Lambda0=4.743431970D-05 Lambda=-5.00363497D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07698380 RMS(Int)= 0.00330086 Iteration 2 RMS(Cart)= 0.00425103 RMS(Int)= 0.00091329 Iteration 3 RMS(Cart)= 0.00001152 RMS(Int)= 0.00091325 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64182 -0.00161 0.00000 0.00808 0.00756 2.64938 R2 2.63470 0.00054 0.00000 -0.00515 -0.00502 2.62968 R3 2.07941 0.00024 0.00000 0.00093 0.00093 2.08034 R4 2.63153 0.00186 0.00000 -0.00433 -0.00494 2.62659 R5 2.07950 0.00028 0.00000 0.00213 0.00213 2.08163 R6 2.81594 -0.00061 0.00000 -0.00305 -0.00216 2.81377 R7 4.07671 -0.00137 0.00000 -0.01888 -0.01884 4.05788 R8 2.08412 -0.00026 0.00000 0.00106 0.00106 2.08518 R9 2.81651 -0.00094 0.00000 0.00311 0.00314 2.81965 R10 4.08327 -0.00153 0.00000 -0.01294 -0.01337 4.06991 R11 2.08396 -0.00010 0.00000 0.00207 0.00207 2.08604 R12 2.89975 -0.00711 0.00000 -0.07589 -0.07475 2.82500 R13 2.12720 -0.00023 0.00000 -0.00064 -0.00064 2.12656 R14 2.12004 -0.00025 0.00000 0.00305 0.00305 2.12309 R15 2.12028 -0.00024 0.00000 0.00214 0.00214 2.12242 R16 2.12730 -0.00023 0.00000 0.00309 0.00309 2.13039 R17 2.66467 -0.00167 0.00000 -0.00469 -0.00589 2.65878 R18 2.81291 0.00035 0.00000 0.00859 0.00852 2.82143 R19 2.06653 -0.00031 0.00000 -0.00219 -0.00219 2.06434 R20 2.81449 0.00030 0.00000 0.00169 0.00142 2.81591 R21 2.06486 0.00005 0.00000 0.00091 0.00091 2.06577 R22 2.30702 0.00000 0.00000 -0.00237 -0.00237 2.30465 R23 2.65926 0.00072 0.00000 0.01783 0.01825 2.67751 R24 2.30616 -0.00016 0.00000 0.00109 0.00109 2.30724 R25 2.66651 -0.00129 0.00000 -0.01573 -0.01519 2.65131 A1 2.06274 -0.00064 0.00000 -0.00720 -0.00789 2.05485 A2 2.09757 0.00037 0.00000 -0.00372 -0.00395 2.09361 A3 2.10613 0.00036 0.00000 0.00257 0.00236 2.10849 A4 2.06242 -0.00064 0.00000 0.00225 0.00063 2.06304 A5 2.09690 0.00043 0.00000 -0.00632 -0.00637 2.09053 A6 2.10689 0.00030 0.00000 -0.00605 -0.00598 2.10091 A7 2.08548 0.00038 0.00000 0.01643 0.01625 2.10173 A8 1.68157 0.00138 0.00000 0.03153 0.03235 1.71393 A9 2.09137 -0.00026 0.00000 -0.00613 -0.00919 2.08217 A10 1.68431 -0.00202 0.00000 -0.08351 -0.08430 1.60002 A11 2.02978 0.00013 0.00000 -0.02268 -0.01974 2.01004 A12 1.71305 0.00000 0.00000 0.08095 0.08028 1.79333 A13 2.09048 -0.00005 0.00000 0.03747 0.03566 2.12614 A14 1.68024 0.00126 0.00000 0.01048 0.01185 1.69209 A15 2.09098 0.00000 0.00000 -0.01023 -0.01218 2.07880 A16 1.67817 -0.00175 0.00000 -0.09230 -0.09227 1.58590 A17 2.02861 0.00025 0.00000 -0.03208 -0.02815 2.00046 A18 1.71208 -0.00006 0.00000 0.09370 0.09294 1.80502 A19 1.97649 0.00093 0.00000 0.00668 0.00349 1.97999 A20 1.87986 -0.00026 0.00000 0.00494 0.00578 1.88564 A21 1.92555 -0.00045 0.00000 -0.02403 -0.02307 1.90247 A22 1.89970 -0.00045 0.00000 0.00949 0.01019 1.90989 A23 1.91918 -0.00014 0.00000 -0.00181 -0.00083 1.91835 A24 1.85872 0.00034 0.00000 0.00540 0.00495 1.86367 A25 1.97874 0.00073 0.00000 0.01907 0.01695 1.99568 A26 1.92468 -0.00023 0.00000 -0.00892 -0.00829 1.91639 A27 1.88031 -0.00041 0.00000 -0.01335 -0.01285 1.86747 A28 1.91863 -0.00018 0.00000 -0.00384 -0.00300 1.91563 A29 1.89925 -0.00029 0.00000 0.00686 0.00738 1.90663 A30 1.85772 0.00036 0.00000 -0.00095 -0.00135 1.85636 A31 1.87676 0.00004 0.00000 0.00844 0.00646 1.88322 A32 1.74572 0.00011 0.00000 -0.05937 -0.05836 1.68736 A33 1.54605 0.00003 0.00000 0.02446 0.02452 1.57057 A34 1.86979 -0.00022 0.00000 -0.00640 -0.00616 1.86363 A35 2.20704 -0.00034 0.00000 0.01623 0.01542 2.22246 A36 2.09598 0.00050 0.00000 -0.00004 0.00033 2.09631 A37 1.87830 -0.00027 0.00000 -0.00680 -0.00836 1.86993 A38 1.74362 0.00021 0.00000 0.00417 0.00477 1.74838 A39 1.54848 0.00003 0.00000 -0.00818 -0.00739 1.54109 A40 1.86493 0.00030 0.00000 0.00427 0.00490 1.86983 A41 2.20612 -0.00036 0.00000 0.01052 0.00981 2.21593 A42 2.10102 0.00008 0.00000 -0.00950 -0.00938 2.09164 A43 2.34863 0.00036 0.00000 0.01094 0.01124 2.35987 A44 1.90451 -0.00020 0.00000 -0.00241 -0.00306 1.90145 A45 2.02984 -0.00016 0.00000 -0.00867 -0.00836 2.02149 A46 2.35357 -0.00007 0.00000 -0.00984 -0.00981 2.34375 A47 1.90022 0.00065 0.00000 0.01024 0.00975 1.90997 A48 2.02912 -0.00057 0.00000 -0.00111 -0.00108 2.02804 A49 1.88532 -0.00053 0.00000 -0.00576 -0.00556 1.87975 D1 0.00027 -0.00006 0.00000 -0.02826 -0.02830 -0.02803 D2 -2.94583 -0.00062 0.00000 0.02997 0.03023 -2.91561 D3 2.94757 0.00050 0.00000 -0.07583 -0.07601 2.87155 D4 0.00146 -0.00006 0.00000 -0.01760 -0.01749 -0.01602 D5 -0.60965 0.00092 0.00000 0.06712 0.06733 -0.54232 D6 1.15622 -0.00053 0.00000 -0.00808 -0.00861 1.14761 D7 2.95724 0.00025 0.00000 0.10523 0.10443 3.06167 D8 2.72723 0.00035 0.00000 0.11567 0.11622 2.84345 D9 -1.79008 -0.00110 0.00000 0.04047 0.04028 -1.74981 D10 0.01094 -0.00032 0.00000 0.15378 0.15332 0.16425 D11 0.60504 -0.00089 0.00000 -0.07490 -0.07514 0.52990 D12 -1.15394 0.00042 0.00000 0.01877 0.01937 -1.13457 D13 -2.95291 -0.00029 0.00000 -0.09555 -0.09455 -3.04746 D14 -2.73321 -0.00031 0.00000 -0.13350 -0.13407 -2.86728 D15 1.79100 0.00099 0.00000 -0.03982 -0.03956 1.75144 D16 -0.00797 0.00029 0.00000 -0.15415 -0.15348 -0.16145 D17 0.58749 -0.00037 0.00000 0.01256 0.01227 0.59975 D18 2.74728 -0.00025 0.00000 0.01465 0.01433 2.76161 D19 -1.51519 -0.00018 0.00000 0.00122 0.00133 -1.51386 D20 -1.17682 -0.00087 0.00000 0.02191 0.02209 -1.15473 D21 0.98298 -0.00074 0.00000 0.02400 0.02416 1.00714 D22 3.00369 -0.00067 0.00000 0.01057 0.01116 3.01484 D23 -2.96482 0.00018 0.00000 -0.02073 -0.02133 -2.98615 D24 -0.80503 0.00030 0.00000 -0.01864 -0.01926 -0.82429 D25 1.21568 0.00037 0.00000 -0.03206 -0.03226 1.18342 D26 -1.00778 -0.00018 0.00000 0.07369 0.07379 -0.93400 D27 0.94150 -0.00037 0.00000 0.04499 0.04566 0.98717 D28 3.04160 0.00016 0.00000 0.04517 0.04582 3.08742 D29 1.09957 0.00008 0.00000 0.08033 0.07940 1.17897 D30 3.04886 -0.00010 0.00000 0.05164 0.05127 3.10013 D31 -1.13423 0.00043 0.00000 0.05182 0.05143 -1.08280 D32 -3.12716 -0.00023 0.00000 0.05496 0.05247 -3.07469 D33 -1.17788 -0.00042 0.00000 0.02626 0.02435 -1.15352 D34 0.92222 0.00011 0.00000 0.02644 0.02451 0.94672 D35 -0.57192 0.00041 0.00000 0.13697 0.13771 -0.43420 D36 1.52962 0.00025 0.00000 0.15641 0.15680 1.68643 D37 -2.73145 0.00027 0.00000 0.15281 0.15363 -2.57782 D38 1.18824 0.00082 0.00000 0.10181 0.10072 1.28896 D39 -2.99340 0.00066 0.00000 0.12125 0.11981 -2.87359 D40 -0.97129 0.00068 0.00000 0.11765 0.11664 -0.85465 D41 2.97163 -0.00011 0.00000 0.15260 0.15347 3.12510 D42 -1.21001 -0.00028 0.00000 0.17204 0.17256 -1.03745 D43 0.81210 -0.00026 0.00000 0.16844 0.16939 0.98149 D44 1.00870 0.00012 0.00000 0.05996 0.06022 1.06892 D45 -0.93488 -0.00021 0.00000 0.05570 0.05554 -0.87934 D46 -3.04040 -0.00031 0.00000 0.06659 0.06614 -2.97426 D47 -1.10232 0.00027 0.00000 0.03737 0.03826 -1.06406 D48 -3.04591 -0.00006 0.00000 0.03311 0.03358 -3.01232 D49 1.13176 -0.00016 0.00000 0.04401 0.04418 1.17594 D50 3.12716 0.00041 0.00000 0.07203 0.07455 -3.08147 D51 1.18358 0.00008 0.00000 0.06777 0.06988 1.25345 D52 -0.92194 -0.00003 0.00000 0.07866 0.08048 -0.84147 D53 -0.01058 0.00015 0.00000 -0.10162 -0.10160 -0.11218 D54 -2.17368 0.00005 0.00000 -0.10087 -0.10077 -2.27445 D55 2.08134 -0.00011 0.00000 -0.10151 -0.10168 1.97966 D56 -2.10081 0.00020 0.00000 -0.11866 -0.11837 -2.21919 D57 2.01928 0.00010 0.00000 -0.11791 -0.11754 1.90173 D58 -0.00889 -0.00006 0.00000 -0.11855 -0.11846 -0.12735 D59 2.15243 0.00012 0.00000 -0.12959 -0.12978 2.02265 D60 -0.01066 0.00003 0.00000 -0.12884 -0.12895 -0.13962 D61 -2.03883 -0.00013 0.00000 -0.12948 -0.12986 -2.16870 D62 -0.00001 -0.00020 0.00000 -0.08054 -0.08020 -0.08021 D63 1.85950 0.00006 0.00000 -0.07683 -0.07623 1.78327 D64 -1.77732 0.00016 0.00000 -0.06912 -0.06809 -1.84541 D65 -1.86331 -0.00025 0.00000 -0.01436 -0.01468 -1.87798 D66 -0.00380 0.00001 0.00000 -0.01064 -0.01071 -0.01451 D67 2.64256 0.00011 0.00000 -0.00293 -0.00257 2.64000 D68 1.77326 -0.00028 0.00000 -0.03339 -0.03401 1.73924 D69 -2.65042 -0.00003 0.00000 -0.02967 -0.03004 -2.68046 D70 -0.00406 0.00007 0.00000 -0.02196 -0.02190 -0.02596 D71 1.21962 -0.00027 0.00000 0.06267 0.06306 1.28267 D72 -1.94922 0.00018 0.00000 0.02825 0.02871 -1.92051 D73 -3.10886 -0.00026 0.00000 0.04590 0.04583 -3.06302 D74 0.00549 0.00020 0.00000 0.01149 0.01149 0.01698 D75 -0.42462 -0.00049 0.00000 0.06917 0.06880 -0.35582 D76 2.68973 -0.00004 0.00000 0.03475 0.03445 2.72418 D77 -1.21015 0.00015 0.00000 -0.00662 -0.00758 -1.21773 D78 1.95494 -0.00032 0.00000 0.00213 0.00107 1.95602 D79 3.11901 0.00027 0.00000 -0.00220 -0.00190 3.11711 D80 0.00092 -0.00020 0.00000 0.00655 0.00676 0.00768 D81 0.43679 0.00033 0.00000 -0.01585 -0.01550 0.42129 D82 -2.68130 -0.00014 0.00000 -0.00710 -0.00684 -2.68814 D83 0.00253 0.00033 0.00000 0.00066 0.00047 0.00300 D84 -3.12038 -0.00005 0.00000 0.00733 0.00696 -3.11342 D85 -0.00490 -0.00032 0.00000 -0.00733 -0.00721 -0.01211 D86 3.11516 0.00004 0.00000 -0.03473 -0.03479 3.08036 Item Value Threshold Converged? Maximum Force 0.007111 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.385312 0.001800 NO RMS Displacement 0.077303 0.001200 NO Predicted change in Energy=-2.248733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143399 -0.299508 -1.149894 2 6 0 0.119882 -1.256806 -1.189618 3 6 0 0.802764 0.997726 -0.778937 4 6 0 -1.162255 -0.863156 -0.824828 5 6 0 -1.647335 0.531758 -1.037573 6 6 0 -0.546928 1.542080 -1.093716 7 6 0 0.236232 0.596469 1.253077 8 6 0 -0.724810 -0.431033 1.239234 9 6 0 -0.028088 -1.689054 1.629618 10 6 0 1.526604 -0.025954 1.673424 11 8 0 2.642966 0.405934 1.914063 12 8 0 -0.365549 -2.848793 1.798365 13 1 0 2.196422 -0.619065 -1.180493 14 1 0 0.373495 -2.325989 -1.266695 15 1 0 1.598689 1.753445 -0.665149 16 1 0 -1.960404 -1.623290 -0.763857 17 1 0 -2.227158 0.555835 -2.001725 18 1 0 -2.368982 0.797072 -0.218386 19 1 0 -0.781923 2.398043 -0.405575 20 1 0 -0.493272 1.975618 -2.132991 21 1 0 0.063700 1.662889 1.415302 22 1 0 -1.799398 -0.328351 1.411601 23 8 0 1.335870 -1.400198 1.882046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401992 0.000000 3 C 1.391567 2.391213 0.000000 4 C 2.395706 1.389931 2.706712 0.000000 5 C 2.914072 2.518955 2.507390 1.492095 0.000000 6 C 2.500362 2.878818 1.488984 2.497216 1.494924 7 C 2.720293 3.068375 2.147335 2.898959 2.966326 8 C 3.035693 2.700875 2.906518 2.153703 2.638535 9 C 3.320980 2.856016 3.702734 2.827145 3.829866 10 C 2.862307 3.419192 2.754259 3.764590 4.211228 11 O 3.483415 4.331685 3.314937 4.857141 5.209095 12 O 4.179474 3.420250 4.775264 3.385060 4.594958 13 H 1.100868 2.172283 2.171991 3.386265 4.014884 14 H 2.170949 1.101551 3.386630 2.166485 3.507559 15 H 2.157982 3.394635 1.103430 3.807219 3.488251 16 H 3.396324 2.154802 3.808549 1.103885 2.194803 17 H 3.580207 3.074700 3.297105 2.128999 1.125328 18 H 3.795658 3.369889 3.227143 2.140168 1.123492 19 H 3.396713 3.845243 2.147444 3.309961 2.152064 20 H 2.970080 3.422642 2.114106 3.196478 2.148613 21 H 3.405435 3.913232 2.409013 3.591943 3.197451 22 H 3.901557 3.363333 3.650779 2.386123 2.600262 23 O 3.231288 3.306706 3.621474 3.722393 4.599580 6 7 8 9 10 6 C 0.000000 7 C 2.648577 0.000000 8 C 3.060632 1.406966 0.000000 9 C 4.257461 2.331365 1.490114 0.000000 10 C 3.796753 1.493038 2.328406 2.277035 0.000000 11 O 4.529126 2.503113 3.535226 3.406525 1.220941 12 O 5.260874 3.539676 2.507441 1.219569 3.400629 13 H 3.493429 3.352929 3.797898 3.740327 2.990866 14 H 3.979831 3.861199 3.328185 2.992589 3.906933 15 H 2.198185 2.621922 3.714467 4.445578 2.939453 16 H 3.482282 3.717602 2.638284 3.076832 4.544343 17 H 2.149495 4.082117 3.706045 4.802300 5.285445 18 H 2.154326 2.998764 2.517181 3.882748 4.408164 19 H 1.123136 2.652062 3.272969 4.627595 3.940469 20 H 1.127354 3.728228 4.149395 5.272898 4.751314 21 H 2.585079 1.092400 2.244383 3.360042 2.249202 22 H 3.368057 2.241475 1.093158 2.244234 3.349968 23 O 4.588800 2.364632 2.366197 1.416876 1.403015 11 12 13 14 15 11 O 0.000000 12 O 4.433711 0.000000 13 H 3.290335 4.517629 0.000000 14 H 4.767717 3.195951 2.498816 0.000000 15 H 3.091704 5.577430 2.500334 4.301714 0.000000 16 H 5.699124 3.257361 4.296656 2.488718 4.907059 17 H 6.250917 5.431184 4.650040 3.950769 4.225850 18 H 5.460765 4.623133 4.875860 4.286450 4.105687 19 H 4.591196 5.706137 4.309754 4.938927 2.479960 20 H 5.355235 6.224694 3.856695 4.472760 2.565195 21 H 2.912269 4.548216 4.061278 4.816662 2.587020 22 H 4.530589 2.925429 4.771797 3.985636 4.493747 23 O 2.229717 2.236125 3.275647 3.420208 4.062357 16 17 18 19 20 16 H 0.000000 17 H 2.520329 0.000000 18 H 2.514484 1.805161 0.000000 19 H 4.205746 2.833748 2.262057 0.000000 20 H 4.120576 2.244855 2.927964 1.801591 0.000000 21 H 4.432235 4.260243 3.055572 2.138018 3.605330 22 H 2.536811 3.551839 2.061034 3.430832 4.424746 23 O 4.232729 5.621824 4.792258 4.913744 5.555395 21 22 23 21 H 0.000000 22 H 2.726937 0.000000 23 O 3.349443 3.346652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786254 0.615199 1.492189 2 6 0 0.855425 -0.783378 1.423037 3 6 0 1.240846 1.341092 0.395428 4 6 0 1.340016 -1.360153 0.254956 5 6 0 2.352316 -0.674062 -0.599956 6 6 0 2.345266 0.813558 -0.452533 7 6 0 -0.238239 0.706689 -1.026152 8 6 0 -0.249090 -0.700164 -1.040264 9 6 0 -1.433063 -1.137993 -0.248460 10 6 0 -1.431526 1.139025 -0.239823 11 8 0 -1.933442 2.220667 0.022527 12 8 0 -1.929071 -2.212989 0.044303 13 1 0 0.183648 1.097618 2.277076 14 1 0 0.317824 -1.395066 2.164815 15 1 0 1.128557 2.438781 0.390253 16 1 0 1.317320 -2.458709 0.149031 17 1 0 3.368180 -1.072642 -0.325153 18 1 0 2.173967 -0.953051 -1.673544 19 1 0 2.309897 1.295401 -1.466441 20 1 0 3.312526 1.144394 0.022740 21 1 0 0.195674 1.373453 -1.774805 22 1 0 0.157208 -1.352880 -1.817360 23 8 0 -2.121741 0.007800 0.221027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532366 0.8783853 0.6659956 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4072224374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.013078 0.000935 -0.002067 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.477878967983E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003474998 -0.002572155 0.005493490 2 6 0.003861780 0.001713096 0.006549108 3 6 0.002864383 0.002089330 -0.005900358 4 6 -0.004360814 -0.002059656 -0.006682810 5 6 -0.011276709 -0.012383302 -0.002609628 6 6 0.010823914 0.015472149 -0.005837449 7 6 0.006209327 -0.004630765 0.002523703 8 6 0.001091715 -0.003708267 0.003090640 9 6 0.004457629 0.001687709 0.003613712 10 6 -0.001026677 0.004367399 0.005087961 11 8 0.001439096 0.000460554 -0.001872575 12 8 -0.000384862 -0.000435672 -0.000740265 13 1 0.000024573 0.000989550 -0.003864820 14 1 -0.000817417 0.000322262 -0.003899086 15 1 -0.000019532 -0.000714989 0.004421021 16 1 0.000883999 -0.000376356 0.004466718 17 1 -0.001068003 -0.000471722 -0.000407584 18 1 -0.002911442 0.001019111 -0.001781723 19 1 0.000361750 0.001708247 -0.000598128 20 1 0.000169345 0.001080021 -0.000514382 21 1 -0.000907151 -0.000376784 0.000665314 22 1 0.000228158 0.000183317 0.001330725 23 8 -0.006168066 -0.003363077 -0.002533581 ------------------------------------------------------------------- Cartesian Forces: Max 0.015472149 RMS 0.004227468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018685449 RMS 0.002319084 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05733 -0.00309 0.00008 0.00844 0.00943 Eigenvalues --- 0.01037 0.01105 0.01395 0.01502 0.01724 Eigenvalues --- 0.01793 0.02092 0.02359 0.02485 0.02656 Eigenvalues --- 0.02874 0.03317 0.03654 0.03929 0.03964 Eigenvalues --- 0.04268 0.04483 0.04886 0.05077 0.05504 Eigenvalues --- 0.05798 0.06726 0.06912 0.07526 0.07896 Eigenvalues --- 0.08049 0.08313 0.08735 0.09416 0.09517 Eigenvalues --- 0.11956 0.12701 0.15610 0.16400 0.25347 Eigenvalues --- 0.26593 0.28922 0.32833 0.32908 0.33063 Eigenvalues --- 0.33287 0.33922 0.34195 0.35027 0.35189 Eigenvalues --- 0.35502 0.35884 0.36355 0.41128 0.46177 Eigenvalues --- 0.49312 0.50282 0.51033 0.54267 0.64138 Eigenvalues --- 1.07338 1.24737 1.28250 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D11 D5 1 0.55701 0.54214 -0.15037 -0.14648 0.14572 D17 D35 D67 D19 D36 1 -0.14484 0.14246 0.14074 -0.12486 0.12194 RFO step: Lambda0=3.329284746D-04 Lambda=-7.30038298D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09390508 RMS(Int)= 0.00412041 Iteration 2 RMS(Cart)= 0.00588967 RMS(Int)= 0.00116747 Iteration 3 RMS(Cart)= 0.00001750 RMS(Int)= 0.00116739 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64938 -0.00138 0.00000 -0.01767 -0.01788 2.63150 R2 2.62968 -0.00006 0.00000 0.01292 0.01244 2.64212 R3 2.08034 -0.00016 0.00000 0.00064 0.00064 2.08098 R4 2.62659 0.00051 0.00000 0.00847 0.00877 2.63536 R5 2.08163 -0.00023 0.00000 0.00112 0.00112 2.08275 R6 2.81377 0.00446 0.00000 -0.00043 -0.00053 2.81324 R7 4.05788 0.00588 0.00000 0.00717 0.00683 4.06470 R8 2.08518 -0.00005 0.00000 -0.00386 -0.00386 2.08132 R9 2.81965 0.00313 0.00000 0.00529 0.00599 2.82564 R10 4.06991 0.00618 0.00000 0.04242 0.04248 4.11239 R11 2.08604 -0.00013 0.00000 -0.00324 -0.00324 2.08280 R12 2.82500 0.01869 0.00000 0.07216 0.07281 2.89781 R13 2.12656 0.00089 0.00000 -0.00385 -0.00385 2.12271 R14 2.12309 0.00081 0.00000 0.00040 0.00040 2.12349 R15 2.12242 0.00086 0.00000 -0.00115 -0.00115 2.12127 R16 2.13039 0.00090 0.00000 -0.00123 -0.00123 2.12916 R17 2.65878 0.00350 0.00000 0.00546 0.00418 2.66296 R18 2.82143 -0.00137 0.00000 -0.00771 -0.00788 2.81355 R19 2.06434 -0.00013 0.00000 0.00025 0.00025 2.06459 R20 2.81591 -0.00050 0.00000 0.00014 -0.00014 2.81577 R21 2.06577 0.00000 0.00000 0.00047 0.00047 2.06624 R22 2.30465 0.00042 0.00000 0.00286 0.00286 2.30751 R23 2.67751 -0.00454 0.00000 -0.02520 -0.02461 2.65289 R24 2.30724 0.00111 0.00000 0.00047 0.00047 2.30772 R25 2.65131 0.00300 0.00000 0.01148 0.01213 2.66344 A1 2.05485 0.00274 0.00000 0.00496 0.00289 2.05775 A2 2.09361 -0.00137 0.00000 0.00449 0.00471 2.09833 A3 2.10849 -0.00112 0.00000 0.00230 0.00269 2.11118 A4 2.06304 0.00188 0.00000 0.00796 0.00647 2.06952 A5 2.09053 -0.00094 0.00000 0.00406 0.00392 2.09446 A6 2.10091 -0.00062 0.00000 0.00135 0.00129 2.10220 A7 2.10173 -0.00075 0.00000 -0.03709 -0.03772 2.06400 A8 1.71393 -0.00521 0.00000 -0.03624 -0.03528 1.67865 A9 2.08217 0.00159 0.00000 0.02067 0.01847 2.10064 A10 1.60002 0.00707 0.00000 0.10393 0.10311 1.70313 A11 2.01004 -0.00104 0.00000 0.01753 0.02073 2.03077 A12 1.79333 -0.00123 0.00000 -0.06983 -0.06984 1.72349 A13 2.12614 -0.00109 0.00000 -0.01200 -0.01069 2.11545 A14 1.69209 -0.00492 0.00000 -0.07098 -0.07047 1.62162 A15 2.07880 0.00155 0.00000 0.01572 0.01253 2.09133 A16 1.58590 0.00648 0.00000 0.10082 0.09884 1.68475 A17 2.00046 -0.00056 0.00000 0.00414 0.00612 2.00658 A18 1.80502 -0.00117 0.00000 -0.04625 -0.04589 1.75913 A19 1.97999 -0.00113 0.00000 -0.01311 -0.01634 1.96364 A20 1.88564 -0.00024 0.00000 0.01045 0.01154 1.89718 A21 1.90247 0.00133 0.00000 0.00411 0.00471 1.90719 A22 1.90989 0.00196 0.00000 0.01748 0.01875 1.92864 A23 1.91835 -0.00067 0.00000 -0.01553 -0.01490 1.90345 A24 1.86367 -0.00127 0.00000 -0.00241 -0.00284 1.86083 A25 1.99568 -0.00361 0.00000 -0.01383 -0.01804 1.97764 A26 1.91639 0.00149 0.00000 0.01208 0.01339 1.92978 A27 1.86747 0.00044 0.00000 -0.00330 -0.00208 1.86539 A28 1.91563 0.00050 0.00000 -0.01098 -0.00966 1.90597 A29 1.90663 0.00249 0.00000 0.01790 0.01912 1.92575 A30 1.85636 -0.00116 0.00000 -0.00060 -0.00120 1.85516 A31 1.88322 0.00049 0.00000 0.01687 0.01385 1.89707 A32 1.68736 0.00056 0.00000 -0.01161 -0.01028 1.67709 A33 1.57057 -0.00028 0.00000 0.01254 0.01400 1.58457 A34 1.86363 -0.00010 0.00000 0.00196 0.00243 1.86606 A35 2.22246 -0.00023 0.00000 -0.02431 -0.02470 2.19776 A36 2.09631 0.00001 0.00000 0.01384 0.01386 2.11018 A37 1.86993 0.00016 0.00000 -0.02356 -0.02795 1.84199 A38 1.74838 0.00019 0.00000 0.10559 0.10757 1.85596 A39 1.54109 0.00024 0.00000 -0.02695 -0.02678 1.51431 A40 1.86983 -0.00044 0.00000 -0.00259 -0.00203 1.86781 A41 2.21593 0.00027 0.00000 -0.02219 -0.02328 2.19266 A42 2.09164 -0.00012 0.00000 0.00393 0.00347 2.09511 A43 2.35987 -0.00065 0.00000 -0.00754 -0.00738 2.35249 A44 1.90145 0.00033 0.00000 0.00079 -0.00008 1.90137 A45 2.02149 0.00033 0.00000 0.00767 0.00783 2.02931 A46 2.34375 0.00040 0.00000 0.01212 0.01203 2.35578 A47 1.90997 -0.00156 0.00000 -0.00879 -0.00970 1.90026 A48 2.02804 0.00122 0.00000 -0.00084 -0.00092 2.02711 A49 1.87975 0.00176 0.00000 0.00824 0.00854 1.88829 D1 -0.02803 0.00007 0.00000 -0.03028 -0.03029 -0.05832 D2 -2.91561 -0.00123 0.00000 -0.08854 -0.08810 -3.00371 D3 2.87155 0.00111 0.00000 0.02330 0.02271 2.89426 D4 -0.01602 -0.00019 0.00000 -0.03496 -0.03510 -0.05113 D5 -0.54232 -0.00307 0.00000 -0.06378 -0.06380 -0.60612 D6 1.14761 0.00194 0.00000 0.02875 0.02749 1.17510 D7 3.06167 -0.00234 0.00000 -0.07120 -0.07267 2.98900 D8 2.84345 -0.00408 0.00000 -0.11817 -0.11749 2.72595 D9 -1.74981 0.00092 0.00000 -0.02563 -0.02621 -1.77601 D10 0.16425 -0.00336 0.00000 -0.12559 -0.12637 0.03788 D11 0.52990 0.00232 0.00000 0.04368 0.04332 0.57322 D12 -1.13457 -0.00207 0.00000 -0.02914 -0.02767 -1.16224 D13 -3.04746 0.00194 0.00000 0.06580 0.06665 -2.98081 D14 -2.86728 0.00358 0.00000 0.10271 0.10180 -2.76547 D15 1.75144 -0.00081 0.00000 0.02989 0.03081 1.78225 D16 -0.16145 0.00320 0.00000 0.12483 0.12513 -0.03632 D17 0.59975 0.00114 0.00000 0.14124 0.14035 0.74010 D18 2.76161 0.00032 0.00000 0.12604 0.12478 2.88639 D19 -1.51386 -0.00005 0.00000 0.12965 0.12903 -1.38483 D20 -1.15473 0.00307 0.00000 0.12609 0.12794 -1.02679 D21 1.00714 0.00225 0.00000 0.11088 0.11236 1.11950 D22 3.01484 0.00187 0.00000 0.11450 0.11662 3.13146 D23 -2.98615 0.00111 0.00000 0.14993 0.14910 -2.83704 D24 -0.82429 0.00028 0.00000 0.13473 0.13353 -0.69076 D25 1.18342 -0.00009 0.00000 0.13834 0.13778 1.32120 D26 -0.93400 0.00004 0.00000 0.09184 0.09238 -0.84162 D27 0.98717 0.00026 0.00000 0.09356 0.09430 1.08146 D28 3.08742 0.00027 0.00000 0.10844 0.10940 -3.08637 D29 1.17897 -0.00004 0.00000 0.06904 0.06785 1.24682 D30 3.10013 0.00019 0.00000 0.07076 0.06977 -3.11328 D31 -1.08280 0.00020 0.00000 0.08564 0.08487 -0.99793 D32 -3.07469 0.00060 0.00000 0.10483 0.10249 -2.97219 D33 -1.15352 0.00082 0.00000 0.10656 0.10441 -1.04911 D34 0.94672 0.00083 0.00000 0.12143 0.11951 1.06624 D35 -0.43420 -0.00127 0.00000 0.04580 0.04569 -0.38852 D36 1.68643 0.00031 0.00000 0.06688 0.06692 1.75335 D37 -2.57782 -0.00062 0.00000 0.07183 0.07239 -2.50543 D38 1.28896 -0.00313 0.00000 0.02410 0.02279 1.31175 D39 -2.87359 -0.00155 0.00000 0.04518 0.04402 -2.82957 D40 -0.85465 -0.00248 0.00000 0.05013 0.04949 -0.80516 D41 3.12510 -0.00141 0.00000 0.02168 0.02167 -3.13641 D42 -1.03745 0.00018 0.00000 0.04276 0.04290 -0.99455 D43 0.98149 -0.00075 0.00000 0.04771 0.04837 1.02986 D44 1.06892 -0.00064 0.00000 0.12194 0.12036 1.18928 D45 -0.87934 -0.00029 0.00000 0.08965 0.08843 -0.79091 D46 -2.97426 -0.00023 0.00000 0.08345 0.08207 -2.89219 D47 -1.06406 -0.00006 0.00000 0.12531 0.12631 -0.93776 D48 -3.01232 0.00029 0.00000 0.09303 0.09438 -2.91795 D49 1.17594 0.00035 0.00000 0.08682 0.08802 1.26396 D50 -3.08147 -0.00109 0.00000 0.09967 0.10129 -2.98019 D51 1.25345 -0.00074 0.00000 0.06739 0.06936 1.32281 D52 -0.84147 -0.00068 0.00000 0.06119 0.06300 -0.77847 D53 -0.11218 0.00022 0.00000 -0.12665 -0.12626 -0.23844 D54 -2.27445 0.00051 0.00000 -0.12380 -0.12337 -2.39781 D55 1.97966 0.00020 0.00000 -0.12711 -0.12730 1.85236 D56 -2.21919 -0.00011 0.00000 -0.14373 -0.14334 -2.36253 D57 1.90173 0.00018 0.00000 -0.14089 -0.14044 1.76129 D58 -0.12735 -0.00013 0.00000 -0.14420 -0.14438 -0.27173 D59 2.02265 0.00066 0.00000 -0.14206 -0.14205 1.88060 D60 -0.13962 0.00095 0.00000 -0.13921 -0.13916 -0.27877 D61 -2.16870 0.00064 0.00000 -0.14252 -0.14309 -2.31179 D62 -0.08021 0.00041 0.00000 -0.12303 -0.12297 -0.20318 D63 1.78327 0.00051 0.00000 -0.01501 -0.01454 1.76874 D64 -1.84541 -0.00017 0.00000 -0.05730 -0.05610 -1.90151 D65 -1.87798 -0.00036 0.00000 -0.11730 -0.11779 -1.99577 D66 -0.01451 -0.00026 0.00000 -0.00928 -0.00935 -0.02385 D67 2.64000 -0.00094 0.00000 -0.05158 -0.05091 2.58909 D68 1.73924 0.00034 0.00000 -0.10408 -0.10540 1.63384 D69 -2.68046 0.00044 0.00000 0.00394 0.00304 -2.67743 D70 -0.02596 -0.00024 0.00000 -0.03835 -0.03853 -0.06448 D71 1.28267 -0.00134 0.00000 -0.04338 -0.04161 1.24106 D72 -1.92051 0.00003 0.00000 0.01013 0.01230 -1.90820 D73 -3.06302 -0.00064 0.00000 -0.02909 -0.02998 -3.09300 D74 0.01698 0.00074 0.00000 0.02442 0.02394 0.04092 D75 -0.35582 -0.00135 0.00000 -0.05333 -0.05401 -0.40983 D76 2.72418 0.00003 0.00000 0.00018 -0.00009 2.72409 D77 -1.21773 0.00040 0.00000 0.04648 0.04486 -1.17287 D78 1.95602 -0.00020 0.00000 0.00736 0.00568 1.96170 D79 3.11711 0.00028 0.00000 0.03051 0.03082 -3.13525 D80 0.00768 -0.00032 0.00000 -0.00861 -0.00836 -0.00068 D81 0.42129 0.00076 0.00000 0.07772 0.07838 0.49967 D82 -2.68814 0.00016 0.00000 0.03861 0.03920 -2.64894 D83 0.00300 0.00079 0.00000 0.02389 0.02349 0.02649 D84 -3.11342 0.00034 0.00000 -0.00643 -0.00724 -3.12066 D85 -0.01211 -0.00096 0.00000 -0.02977 -0.02931 -0.04141 D86 3.08036 0.00013 0.00000 0.01350 0.01377 3.09413 Item Value Threshold Converged? Maximum Force 0.018685 0.000450 NO RMS Force 0.002319 0.000300 NO Maximum Displacement 0.421405 0.001800 NO RMS Displacement 0.093945 0.001200 NO Predicted change in Energy=-5.604815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100185 -0.317861 -1.098655 2 6 0 0.053454 -1.232679 -1.179877 3 6 0 0.793190 0.997084 -0.736029 4 6 0 -1.228964 -0.811837 -0.828984 5 6 0 -1.676492 0.594082 -1.071734 6 6 0 -0.501140 1.571134 -1.195830 7 6 0 0.203406 0.548711 1.283302 8 6 0 -0.688585 -0.542005 1.261699 9 6 0 0.090652 -1.750409 1.652558 10 6 0 1.524690 0.019259 1.719895 11 8 0 2.618476 0.511242 1.949873 12 8 0 -0.170622 -2.935327 1.789465 13 1 0 2.144385 -0.665176 -1.139536 14 1 0 0.267478 -2.302813 -1.333918 15 1 0 1.597993 1.717137 -0.519526 16 1 0 -2.042446 -1.549934 -0.738249 17 1 0 -2.306275 0.616095 -2.001609 18 1 0 -2.339742 0.923378 -0.226526 19 1 0 -0.739892 2.509903 -0.628573 20 1 0 -0.359296 1.878588 -2.270451 21 1 0 -0.066065 1.593853 1.452691 22 1 0 -1.761146 -0.491891 1.468201 23 8 0 1.420679 -1.374861 1.899106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392529 0.000000 3 C 1.398150 2.390827 0.000000 4 C 2.396178 1.394571 2.714763 0.000000 5 C 2.922722 2.518226 2.524765 1.495265 0.000000 6 C 2.478303 2.858180 1.488704 2.518502 1.533454 7 C 2.688657 3.043531 2.150949 2.892149 3.013680 8 C 2.970052 2.643660 2.924956 2.176183 2.776970 9 C 3.261981 2.879603 3.707779 2.963166 4.005147 10 C 2.870205 3.484330 2.742772 3.843191 4.286162 11 O 3.505159 4.406352 3.283563 4.927005 5.252021 12 O 4.099673 3.430191 4.771888 3.533493 4.786526 13 H 1.101205 2.166952 2.179829 3.390786 4.023609 14 H 2.165360 1.102144 3.394578 2.171936 3.498537 15 H 2.173572 3.394565 1.101389 3.805674 3.505487 16 H 3.394706 2.165290 3.811579 1.102168 2.200441 17 H 3.645761 3.108300 3.369500 2.138841 1.123290 18 H 3.759572 3.359292 3.174947 2.146568 1.123705 19 H 3.406333 3.865262 2.156503 3.363526 2.178068 20 H 2.885754 3.322603 2.111805 3.173725 2.195879 21 H 3.394725 3.864451 2.425891 3.513648 3.156856 22 H 3.847889 3.294519 3.687860 2.379631 2.763652 23 O 3.194767 3.371892 3.600529 3.844488 4.721769 6 7 8 9 10 6 C 0.000000 7 C 2.772693 0.000000 8 C 3.246527 1.409175 0.000000 9 C 4.415447 2.331312 1.490041 0.000000 10 C 3.874759 1.488867 2.328851 2.278754 0.000000 11 O 4.555307 2.505650 3.538300 3.404902 1.221190 12 O 5.415664 3.540427 2.504958 1.221081 3.407125 13 H 3.464542 3.333326 3.715752 3.631988 3.004800 14 H 3.951873 3.871064 3.278982 3.042278 4.037124 15 H 2.210218 2.561304 3.674904 4.360493 2.811258 16 H 3.510850 3.678971 2.616993 3.210335 4.607526 17 H 2.195425 4.134451 3.821949 4.969763 5.374207 18 H 2.177061 2.981201 2.662420 4.072703 4.420387 19 H 1.122528 2.896782 3.590251 4.903429 4.104502 20 H 1.126703 3.835931 4.294622 5.363028 4.788462 21 H 2.684114 1.092534 2.232913 3.353893 2.254162 22 H 3.597325 2.230808 1.093408 2.246555 3.334867 23 O 4.685179 2.358198 2.355617 1.403850 1.409434 11 12 13 14 15 11 O 0.000000 12 O 4.436625 0.000000 13 H 3.339637 4.369427 0.000000 14 H 4.922335 3.216757 2.498483 0.000000 15 H 2.931467 5.486789 2.521581 4.312018 0.000000 16 H 5.761826 3.436913 4.298067 2.501478 4.896365 17 H 6.314934 5.616570 4.710966 3.948422 4.318816 18 H 5.430516 4.864043 4.844016 4.293276 4.027612 19 H 4.682058 5.985107 4.319868 4.967347 2.471047 20 H 5.343023 6.300182 3.744078 4.330594 2.631118 21 H 2.937005 4.542888 4.087658 4.802130 2.583395 22 H 4.518780 2.933148 4.699307 3.904693 4.484939 23 O 2.234878 2.231438 3.203241 3.555758 3.929589 16 17 18 19 20 16 H 0.000000 17 H 2.521382 0.000000 18 H 2.543132 1.801794 0.000000 19 H 4.265085 2.815190 2.288716 0.000000 20 H 4.115264 2.335999 3.002037 1.799771 0.000000 21 H 4.311578 4.231636 2.904981 2.371676 3.745510 22 H 2.463130 3.682986 2.282512 3.801340 4.643477 23 O 4.356550 5.750624 4.892953 5.113572 5.580184 21 22 23 21 H 0.000000 22 H 2.687726 0.000000 23 O 3.350069 3.330064 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755922 0.491370 1.473690 2 6 0 0.891741 -0.886995 1.329472 3 6 0 1.217122 1.306402 0.435499 4 6 0 1.412040 -1.384643 0.135126 5 6 0 2.440428 -0.623401 -0.638661 6 6 0 2.429072 0.875210 -0.313829 7 6 0 -0.247412 0.687179 -1.013046 8 6 0 -0.308494 -0.720654 -1.020146 9 6 0 -1.514785 -1.108764 -0.236275 10 6 0 -1.434101 1.168496 -0.253554 11 8 0 -1.896088 2.264857 0.021887 12 8 0 -2.032730 -2.169324 0.076750 13 1 0 0.143875 0.905694 2.290015 14 1 0 0.425738 -1.566314 2.061653 15 1 0 1.003007 2.386772 0.438888 16 1 0 1.388258 -2.468471 -0.063684 17 1 0 3.451184 -1.064571 -0.425306 18 1 0 2.254921 -0.761945 -1.738255 19 1 0 2.532805 1.460256 -1.266211 20 1 0 3.319655 1.144947 0.321437 21 1 0 0.221437 1.312275 -1.776633 22 1 0 0.056438 -1.370021 -1.820577 23 8 0 -2.151995 0.053989 0.224991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2692025 0.8521586 0.6454030 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4971955167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.015134 0.000820 0.004561 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492507300854E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003399248 0.005414913 0.000892313 2 6 -0.003591436 -0.003683214 0.000991581 3 6 0.000796388 -0.004215636 -0.002613057 4 6 0.000206280 0.000518053 -0.003748849 5 6 0.010259497 0.001140168 0.004312349 6 6 -0.007824282 -0.000847252 0.001648381 7 6 0.002727381 0.000272099 0.000284470 8 6 -0.006422393 0.003292747 0.000262027 9 6 -0.002803919 -0.001718658 -0.004455703 10 6 0.000710236 0.000943661 0.000059432 11 8 -0.001077390 -0.000437522 -0.000573514 12 8 -0.000234557 0.000933876 0.000611807 13 1 -0.000198358 0.000844503 -0.001230663 14 1 -0.000672432 0.000487792 -0.000482227 15 1 0.000524536 -0.000211106 0.001217628 16 1 0.000582324 -0.000797793 0.002164180 17 1 0.002152434 0.000371725 -0.000616688 18 1 -0.000620932 -0.000172240 -0.000670949 19 1 0.000341333 -0.000547431 0.000419648 20 1 -0.001973725 -0.001345242 0.000218502 21 1 0.000093955 0.000115797 -0.000803537 22 1 -0.000325099 -0.000333524 -0.000429330 23 8 0.003950911 -0.000025713 0.002542199 ------------------------------------------------------------------- Cartesian Forces: Max 0.010259497 RMS 0.002523754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008346849 RMS 0.001314722 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05746 -0.00033 0.00109 0.00849 0.00959 Eigenvalues --- 0.01016 0.01083 0.01402 0.01480 0.01727 Eigenvalues --- 0.01793 0.02092 0.02372 0.02497 0.02650 Eigenvalues --- 0.02879 0.03335 0.03686 0.03929 0.03978 Eigenvalues --- 0.04267 0.04482 0.04886 0.05100 0.05552 Eigenvalues --- 0.05803 0.06855 0.06994 0.07606 0.08020 Eigenvalues --- 0.08371 0.08404 0.08781 0.09593 0.09660 Eigenvalues --- 0.11922 0.12631 0.15770 0.16352 0.25843 Eigenvalues --- 0.26726 0.29034 0.32829 0.32921 0.33142 Eigenvalues --- 0.33276 0.33922 0.34203 0.35034 0.35186 Eigenvalues --- 0.35527 0.35880 0.36449 0.41187 0.46199 Eigenvalues --- 0.49198 0.50170 0.50936 0.54273 0.64138 Eigenvalues --- 1.07316 1.24745 1.28255 Eigenvectors required to have negative eigenvalues: R10 R7 D11 D69 D5 1 0.55597 0.54318 -0.14719 -0.14635 0.14501 D17 D67 D35 D19 D75 1 -0.14463 0.14013 0.13946 -0.12713 0.12270 RFO step: Lambda0=4.262916877D-06 Lambda=-2.87442038D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06948377 RMS(Int)= 0.00433892 Iteration 2 RMS(Cart)= 0.00464966 RMS(Int)= 0.00095257 Iteration 3 RMS(Cart)= 0.00002579 RMS(Int)= 0.00095218 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63150 0.00448 0.00000 0.00974 0.00933 2.64083 R2 2.64212 -0.00240 0.00000 -0.00586 -0.00627 2.63585 R3 2.08098 -0.00041 0.00000 -0.00083 -0.00083 2.08014 R4 2.63536 -0.00149 0.00000 -0.00247 -0.00244 2.63291 R5 2.08275 -0.00054 0.00000 -0.00298 -0.00298 2.07977 R6 2.81324 0.00088 0.00000 0.00235 0.00207 2.81531 R7 4.06470 -0.00066 0.00000 0.02761 0.02732 4.09202 R8 2.08132 0.00048 0.00000 0.00223 0.00223 2.08355 R9 2.82564 -0.00356 0.00000 -0.00560 -0.00544 2.82020 R10 4.11239 -0.00243 0.00000 -0.03884 -0.03822 4.07417 R11 2.08280 0.00028 0.00000 -0.00012 -0.00012 2.08268 R12 2.89781 -0.00835 0.00000 -0.01982 -0.01995 2.87785 R13 2.12271 -0.00069 0.00000 0.00449 0.00449 2.12720 R14 2.12349 -0.00019 0.00000 -0.00106 -0.00106 2.12243 R15 2.12127 -0.00032 0.00000 -0.00101 -0.00101 2.12026 R16 2.12916 -0.00082 0.00000 -0.00160 -0.00160 2.12756 R17 2.66296 0.00128 0.00000 0.00113 0.00123 2.66419 R18 2.81355 0.00021 0.00000 -0.00078 -0.00092 2.81263 R19 2.06459 -0.00004 0.00000 0.00002 0.00002 2.06461 R20 2.81577 -0.00020 0.00000 0.00010 -0.00003 2.81574 R21 2.06624 0.00022 0.00000 0.00006 0.00006 2.06631 R22 2.30751 -0.00079 0.00000 -0.00102 -0.00102 2.30649 R23 2.65289 0.00379 0.00000 0.00604 0.00641 2.65930 R24 2.30772 -0.00125 0.00000 -0.00111 -0.00111 2.30660 R25 2.66344 0.00073 0.00000 0.00325 0.00362 2.66707 A1 2.05775 -0.00037 0.00000 0.01125 0.00955 2.06730 A2 2.09833 0.00067 0.00000 -0.00187 -0.00096 2.09737 A3 2.11118 -0.00026 0.00000 -0.00877 -0.00792 2.10326 A4 2.06952 -0.00142 0.00000 -0.00899 -0.01036 2.05916 A5 2.09446 0.00122 0.00000 0.00660 0.00725 2.10170 A6 2.10220 0.00030 0.00000 0.00684 0.00733 2.10953 A7 2.06400 0.00025 0.00000 0.02482 0.02391 2.08791 A8 1.67865 0.00268 0.00000 0.03424 0.03506 1.71372 A9 2.10064 -0.00091 0.00000 -0.01060 -0.01078 2.08986 A10 1.70313 -0.00336 0.00000 -0.07055 -0.07185 1.63128 A11 2.03077 0.00094 0.00000 0.00109 0.00153 2.03230 A12 1.72349 -0.00007 0.00000 -0.00012 0.00053 1.72401 A13 2.11545 -0.00063 0.00000 -0.01864 -0.01943 2.09602 A14 1.62162 0.00330 0.00000 0.03294 0.03377 1.65539 A15 2.09133 -0.00033 0.00000 0.00595 0.00615 2.09748 A16 1.68475 -0.00382 0.00000 -0.00052 -0.00209 1.68266 A17 2.00658 0.00133 0.00000 0.01524 0.01602 2.02260 A18 1.75913 -0.00062 0.00000 -0.04179 -0.04112 1.71800 A19 1.96364 0.00381 0.00000 0.03507 0.02997 1.99361 A20 1.89718 -0.00067 0.00000 -0.02150 -0.01937 1.87781 A21 1.90719 -0.00128 0.00000 0.00792 0.00846 1.91565 A22 1.92864 -0.00262 0.00000 -0.02763 -0.02546 1.90318 A23 1.90345 -0.00026 0.00000 0.00757 0.00793 1.91138 A24 1.86083 0.00086 0.00000 -0.00316 -0.00383 1.85700 A25 1.97764 -0.00077 0.00000 -0.00186 -0.00744 1.97020 A26 1.92978 0.00001 0.00000 -0.00648 -0.00432 1.92546 A27 1.86539 0.00135 0.00000 0.00996 0.01110 1.87649 A28 1.90597 0.00095 0.00000 0.01407 0.01489 1.92087 A29 1.92575 -0.00180 0.00000 -0.02100 -0.01845 1.90730 A30 1.85516 0.00030 0.00000 0.00522 0.00445 1.85962 A31 1.89707 -0.00047 0.00000 -0.00951 -0.01065 1.88642 A32 1.67709 0.00062 0.00000 -0.00134 -0.00074 1.67635 A33 1.58457 -0.00038 0.00000 0.00136 0.00178 1.58635 A34 1.86606 0.00057 0.00000 0.00128 0.00132 1.86738 A35 2.19776 -0.00032 0.00000 0.00638 0.00625 2.20400 A36 2.11018 -0.00010 0.00000 -0.00346 -0.00334 2.10683 A37 1.84199 0.00019 0.00000 0.01767 0.01678 1.85877 A38 1.85596 -0.00097 0.00000 -0.03357 -0.03294 1.82301 A39 1.51431 0.00022 0.00000 0.00007 0.00017 1.51448 A40 1.86781 -0.00034 0.00000 -0.00136 -0.00114 1.86666 A41 2.19266 0.00066 0.00000 0.00729 0.00702 2.19968 A42 2.09511 -0.00003 0.00000 0.00166 0.00161 2.09672 A43 2.35249 -0.00047 0.00000 -0.00297 -0.00284 2.34965 A44 1.90137 0.00041 0.00000 0.00303 0.00264 1.90400 A45 2.02931 0.00007 0.00000 0.00004 0.00017 2.02948 A46 2.35578 -0.00039 0.00000 -0.00210 -0.00192 2.35386 A47 1.90026 0.00050 0.00000 0.00286 0.00250 1.90276 A48 2.02711 -0.00011 0.00000 -0.00078 -0.00059 2.02652 A49 1.88829 -0.00112 0.00000 -0.00470 -0.00451 1.88378 D1 -0.05832 0.00048 0.00000 0.06559 0.06532 0.00701 D2 -3.00371 -0.00009 0.00000 0.03949 0.03882 -2.96489 D3 2.89426 0.00066 0.00000 0.06819 0.06849 2.96275 D4 -0.05113 0.00009 0.00000 0.04209 0.04198 -0.00914 D5 -0.60612 0.00080 0.00000 -0.00588 -0.00469 -0.61080 D6 1.17510 -0.00150 0.00000 -0.06233 -0.06242 1.11268 D7 2.98900 -0.00012 0.00000 -0.04362 -0.04272 2.94629 D8 2.72595 0.00052 0.00000 -0.00930 -0.00866 2.71729 D9 -1.77601 -0.00178 0.00000 -0.06575 -0.06640 -1.84241 D10 0.03788 -0.00041 0.00000 -0.04704 -0.04669 -0.00881 D11 0.57322 -0.00165 0.00000 -0.00535 -0.00701 0.56621 D12 -1.16224 0.00090 0.00000 -0.02240 -0.02193 -1.18417 D13 -2.98081 -0.00030 0.00000 0.00540 0.00445 -2.97636 D14 -2.76547 -0.00097 0.00000 0.02084 0.01960 -2.74587 D15 1.78225 0.00158 0.00000 0.00378 0.00468 1.78693 D16 -0.03632 0.00038 0.00000 0.03158 0.03106 -0.00526 D17 0.74010 -0.00074 0.00000 -0.13417 -0.13342 0.60668 D18 2.88639 -0.00004 0.00000 -0.12201 -0.12261 2.76378 D19 -1.38483 0.00107 0.00000 -0.11358 -0.11334 -1.49818 D20 -1.02679 -0.00198 0.00000 -0.13941 -0.13726 -1.16404 D21 1.11950 -0.00128 0.00000 -0.12725 -0.12645 0.99305 D22 3.13146 -0.00017 0.00000 -0.11882 -0.11718 3.01428 D23 -2.83704 -0.00032 0.00000 -0.10128 -0.10005 -2.93709 D24 -0.69076 0.00037 0.00000 -0.08912 -0.08924 -0.78000 D25 1.32120 0.00149 0.00000 -0.08070 -0.07997 1.24123 D26 -0.84162 -0.00090 0.00000 -0.01133 -0.01091 -0.85253 D27 1.08146 -0.00015 0.00000 -0.01275 -0.01228 1.06918 D28 -3.08637 -0.00025 0.00000 -0.01617 -0.01548 -3.10185 D29 1.24682 -0.00073 0.00000 0.00741 0.00558 1.25240 D30 -3.11328 0.00001 0.00000 0.00599 0.00421 -3.10907 D31 -0.99793 -0.00008 0.00000 0.00257 0.00102 -0.99692 D32 -2.97219 -0.00061 0.00000 -0.00886 -0.00896 -2.98115 D33 -1.04911 0.00014 0.00000 -0.01028 -0.01032 -1.05944 D34 1.06624 0.00004 0.00000 -0.01371 -0.01352 1.05272 D35 -0.38852 0.00066 0.00000 -0.12964 -0.13022 -0.51874 D36 1.75335 -0.00060 0.00000 -0.15661 -0.15676 1.59659 D37 -2.50543 -0.00065 0.00000 -0.16795 -0.16746 -2.67289 D38 1.31175 0.00206 0.00000 -0.09455 -0.09558 1.21617 D39 -2.82957 0.00080 0.00000 -0.12151 -0.12212 -2.95170 D40 -0.80516 0.00076 0.00000 -0.13285 -0.13283 -0.93799 D41 -3.13641 -0.00028 0.00000 -0.13831 -0.13946 3.00731 D42 -0.99455 -0.00154 0.00000 -0.16527 -0.16600 -1.16055 D43 1.02986 -0.00159 0.00000 -0.17661 -0.17670 0.85316 D44 1.18928 -0.00117 0.00000 -0.03545 -0.03523 1.15405 D45 -0.79091 -0.00046 0.00000 -0.02725 -0.02686 -0.81777 D46 -2.89219 -0.00039 0.00000 -0.02544 -0.02542 -2.91761 D47 -0.93776 -0.00059 0.00000 -0.02194 -0.02104 -0.95880 D48 -2.91795 0.00013 0.00000 -0.01374 -0.01267 -2.93062 D49 1.26396 0.00020 0.00000 -0.01193 -0.01123 1.25273 D50 -2.98019 -0.00079 0.00000 -0.02825 -0.02830 -3.00848 D51 1.32281 -0.00007 0.00000 -0.02005 -0.01993 1.30288 D52 -0.77847 0.00000 0.00000 -0.01824 -0.01849 -0.79696 D53 -0.23844 0.00012 0.00000 0.18461 0.18522 -0.05322 D54 -2.39781 -0.00006 0.00000 0.18378 0.18496 -2.21285 D55 1.85236 0.00005 0.00000 0.18123 0.18159 2.03395 D56 -2.36253 0.00021 0.00000 0.20771 0.20807 -2.15446 D57 1.76129 0.00003 0.00000 0.20688 0.20781 1.96910 D58 -0.27173 0.00014 0.00000 0.20434 0.20444 -0.06728 D59 1.88060 0.00083 0.00000 0.22299 0.22264 2.10324 D60 -0.27877 0.00065 0.00000 0.22216 0.22238 -0.05639 D61 -2.31179 0.00076 0.00000 0.21961 0.21901 -2.09277 D62 -0.20318 0.00140 0.00000 0.03845 0.03849 -0.16470 D63 1.76874 0.00024 0.00000 0.00784 0.00819 1.77692 D64 -1.90151 0.00072 0.00000 0.02224 0.02266 -1.87885 D65 -1.99577 0.00065 0.00000 0.04313 0.04289 -1.95288 D66 -0.02385 -0.00051 0.00000 0.01251 0.01259 -0.01126 D67 2.58909 -0.00003 0.00000 0.02692 0.02706 2.61615 D68 1.63384 0.00032 0.00000 0.03576 0.03528 1.66912 D69 -2.67743 -0.00084 0.00000 0.00515 0.00498 -2.67245 D70 -0.06448 -0.00036 0.00000 0.01955 0.01945 -0.04503 D71 1.24106 0.00002 0.00000 -0.00910 -0.00842 1.23264 D72 -1.90820 0.00018 0.00000 -0.01207 -0.01131 -1.91951 D73 -3.09300 -0.00012 0.00000 -0.01949 -0.01979 -3.11279 D74 0.04092 0.00004 0.00000 -0.02246 -0.02268 0.01824 D75 -0.40983 0.00010 0.00000 -0.00934 -0.00955 -0.41938 D76 2.72409 0.00026 0.00000 -0.01231 -0.01244 2.71165 D77 -1.17287 -0.00047 0.00000 -0.01369 -0.01407 -1.18694 D78 1.96170 0.00048 0.00000 0.00571 0.00526 1.96696 D79 -3.13525 -0.00010 0.00000 -0.01797 -0.01787 3.13007 D80 -0.00068 0.00085 0.00000 0.00142 0.00147 0.00078 D81 0.49967 -0.00081 0.00000 -0.03353 -0.03335 0.46633 D82 -2.64894 0.00014 0.00000 -0.01413 -0.01401 -2.66296 D83 0.02649 -0.00086 0.00000 -0.01571 -0.01582 0.01067 D84 -3.12066 -0.00011 0.00000 -0.00038 -0.00049 -3.12115 D85 -0.04141 0.00054 0.00000 0.02354 0.02370 -0.01772 D86 3.09413 0.00067 0.00000 0.02119 0.02140 3.11554 Item Value Threshold Converged? Maximum Force 0.008347 0.000450 NO RMS Force 0.001315 0.000300 NO Maximum Displacement 0.376944 0.001800 NO RMS Displacement 0.070325 0.001200 NO Predicted change in Energy=-1.916622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098360 -0.318599 -1.155612 2 6 0 0.065494 -1.259771 -1.172652 3 6 0 0.801303 0.986874 -0.764392 4 6 0 -1.210080 -0.837204 -0.804456 5 6 0 -1.649872 0.558348 -1.098114 6 6 0 -0.519631 1.578845 -1.116816 7 6 0 0.217480 0.571214 1.278977 8 6 0 -0.700250 -0.498889 1.262854 9 6 0 0.050620 -1.721280 1.665507 10 6 0 1.529286 0.012841 1.706371 11 8 0 2.638114 0.479886 1.911883 12 8 0 -0.244108 -2.894933 1.824859 13 1 0 2.143772 -0.642299 -1.274000 14 1 0 0.287731 -2.328513 -1.312840 15 1 0 1.620124 1.697586 -0.564191 16 1 0 -2.015766 -1.573955 -0.653776 17 1 0 -2.155041 0.551280 -2.104035 18 1 0 -2.429260 0.875320 -0.354115 19 1 0 -0.760178 2.432108 -0.429103 20 1 0 -0.430217 2.015629 -2.150634 21 1 0 -0.020709 1.624748 1.443245 22 1 0 -1.774844 -0.427565 1.452005 23 8 0 1.391591 -1.375996 1.916325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397465 0.000000 3 C 1.394832 2.399064 0.000000 4 C 2.391895 1.393277 2.715609 0.000000 5 C 2.885328 2.500718 2.510630 1.492386 0.000000 6 C 2.493931 2.898832 1.489798 2.532110 1.522895 7 C 2.737689 3.063674 2.165406 2.891758 3.022867 8 C 3.019351 2.664019 2.927778 2.155957 2.755666 9 C 3.320239 2.875476 3.715109 2.910614 3.965599 10 C 2.913159 3.471456 2.753792 3.811949 4.274313 11 O 3.523910 4.377116 3.285325 4.890994 5.239567 12 O 4.162081 3.428510 4.781792 3.475722 4.737625 13 H 1.100765 2.170433 2.171665 3.392165 3.982991 14 H 2.172923 1.100568 3.399462 2.173912 3.483443 15 H 2.164952 3.396037 1.102570 3.806960 3.503685 16 H 3.394929 2.167853 3.808669 1.102105 2.208626 17 H 3.498688 3.012998 3.274806 2.123616 1.125666 18 H 3.809455 3.384142 3.258421 2.149871 1.123144 19 H 3.398289 3.855460 2.153913 3.321401 2.179474 20 H 2.962303 3.454045 2.120529 3.249468 2.172332 21 H 3.432633 3.894971 2.440542 3.539488 3.201544 22 H 3.881602 3.311833 3.680976 2.361858 2.736922 23 O 3.262035 3.363603 3.621856 3.802847 4.698832 6 7 8 9 10 6 C 0.000000 7 C 2.701570 0.000000 8 C 3.164243 1.409826 0.000000 9 C 4.354002 2.330832 1.490026 0.000000 10 C 3.823717 1.488382 2.330109 2.279319 0.000000 11 O 4.511328 2.503674 3.538915 3.406018 1.220601 12 O 5.361348 3.539100 2.502987 1.220540 3.407949 13 H 3.471584 3.420659 3.813745 3.766455 3.112782 14 H 3.994709 3.889842 3.310261 3.048853 4.017341 15 H 2.213153 2.575538 3.680589 4.373047 2.828793 16 H 3.520366 3.650298 2.561215 3.109780 4.544845 17 H 2.169114 4.132072 3.815129 4.923304 5.327605 18 H 2.173326 3.124852 2.737245 4.119588 4.545278 19 H 1.121994 2.708556 3.384827 4.721803 3.956608 20 H 1.125857 3.777311 4.248249 5.362707 4.767316 21 H 2.608628 1.092543 2.236997 3.354161 2.251658 22 H 3.492861 2.235364 1.093442 2.247577 3.343042 23 O 4.645837 2.361436 2.360539 1.407243 1.411350 11 12 13 14 15 11 O 0.000000 12 O 4.438939 0.000000 13 H 3.413726 4.514338 0.000000 14 H 4.879574 3.232466 2.507930 0.000000 15 H 2.941095 5.502195 2.500620 4.306416 0.000000 16 H 5.697322 3.320751 4.307484 2.511936 4.891902 17 H 6.253562 5.564553 4.537993 3.858281 4.235211 18 H 5.565015 4.872127 4.905301 4.308798 4.137362 19 H 4.565060 5.807240 4.312627 4.954051 2.494716 20 H 5.317631 6.320822 3.802432 4.482066 2.611867 21 H 2.932519 4.541261 4.148240 4.829018 2.593730 22 H 4.528703 2.927470 4.778363 3.938551 4.484096 23 O 2.235652 2.234065 3.358907 3.543064 3.956273 16 17 18 19 20 16 H 0.000000 17 H 2.576678 0.000000 18 H 2.501944 1.800672 0.000000 19 H 4.204227 2.878985 2.283648 0.000000 20 H 4.199960 2.263075 2.919582 1.801666 0.000000 21 H 4.313868 4.276786 3.097299 2.168947 3.638193 22 H 2.409682 3.707843 2.321171 3.570132 4.555900 23 O 4.272551 5.697042 4.982191 4.963144 5.600202 21 22 23 21 H 0.000000 22 H 2.699825 0.000000 23 O 3.350054 3.337878 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814425 0.517501 1.495618 2 6 0 0.876434 -0.871804 1.358152 3 6 0 1.237448 1.310275 0.428793 4 6 0 1.367413 -1.388991 0.161207 5 6 0 2.421622 -0.652196 -0.595756 6 6 0 2.378188 0.859524 -0.416804 7 6 0 -0.250083 0.696699 -1.020262 8 6 0 -0.299432 -0.712247 -1.026984 9 6 0 -1.501615 -1.108609 -0.240963 10 6 0 -1.429045 1.169552 -0.244545 11 8 0 -1.883669 2.263392 0.049901 12 8 0 -2.017065 -2.173533 0.058982 13 1 0 0.281544 0.965829 2.348098 14 1 0 0.401552 -1.527293 2.103854 15 1 0 1.029139 2.392966 0.435644 16 1 0 1.288830 -2.467866 -0.049719 17 1 0 3.421132 -1.034795 -0.246872 18 1 0 2.349897 -0.902877 -1.688215 19 1 0 2.344484 1.364728 -1.418055 20 1 0 3.326864 1.202060 0.083433 21 1 0 0.206781 1.331237 -1.783340 22 1 0 0.078975 -1.365337 -1.818122 23 8 0 -2.151932 0.050532 0.221437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583138 0.8589188 0.6510037 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6960385194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004203 -0.002804 0.001344 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506926903072E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000630495 0.000350575 0.001976839 2 6 0.000541716 0.001630146 -0.000702434 3 6 -0.000189351 -0.000441662 -0.001300642 4 6 0.001011933 0.000508030 -0.000651159 5 6 -0.001714842 -0.000070814 0.001300366 6 6 0.000091682 -0.001969509 -0.000569312 7 6 0.003029909 -0.003169879 0.000514102 8 6 -0.002549429 0.003862182 -0.000051350 9 6 -0.000156906 -0.000422205 -0.001209126 10 6 -0.000440795 -0.000778754 0.001099187 11 8 0.000074846 -0.000046225 -0.000237363 12 8 -0.000060254 -0.000111861 0.000105597 13 1 -0.000002652 0.000046887 -0.000404037 14 1 -0.000122892 0.000108570 -0.000343250 15 1 -0.000251848 0.000015083 0.000663447 16 1 0.000145353 -0.000277459 0.000102366 17 1 0.000130591 -0.000344806 -0.000152494 18 1 -0.000059146 -0.000503072 0.000143574 19 1 -0.000138700 0.000236455 -0.000317390 20 1 -0.000223017 0.000085076 -0.000083549 21 1 0.000162941 -0.000289342 -0.000457338 22 1 -0.000139205 0.000320426 0.000540971 23 8 0.000229572 0.001262157 0.000032995 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862182 RMS 0.001000042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482735 RMS 0.000390081 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05750 -0.00047 0.00276 0.00845 0.00962 Eigenvalues --- 0.01029 0.01073 0.01408 0.01480 0.01726 Eigenvalues --- 0.01796 0.02089 0.02386 0.02498 0.02659 Eigenvalues --- 0.02883 0.03333 0.03682 0.03930 0.03974 Eigenvalues --- 0.04278 0.04486 0.04890 0.05101 0.05554 Eigenvalues --- 0.05809 0.06858 0.07004 0.07602 0.08044 Eigenvalues --- 0.08395 0.08484 0.08828 0.09647 0.09674 Eigenvalues --- 0.11957 0.12691 0.15743 0.16462 0.25871 Eigenvalues --- 0.26691 0.29006 0.32835 0.32921 0.33113 Eigenvalues --- 0.33295 0.33924 0.34202 0.35035 0.35188 Eigenvalues --- 0.35517 0.35884 0.36467 0.41166 0.46218 Eigenvalues --- 0.49340 0.50315 0.51077 0.54271 0.64189 Eigenvalues --- 1.07329 1.24741 1.28253 Eigenvectors required to have negative eigenvalues: R10 R7 D5 D69 D17 1 0.55709 0.54219 0.14724 -0.14714 -0.14548 D11 D67 D35 D19 D75 1 -0.14441 0.14054 0.13968 -0.12825 0.12201 RFO step: Lambda0=7.076027655D-07 Lambda=-2.49422013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12492944 RMS(Int)= 0.00914504 Iteration 2 RMS(Cart)= 0.01192396 RMS(Int)= 0.00272098 Iteration 3 RMS(Cart)= 0.00011066 RMS(Int)= 0.00271996 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00271996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64083 -0.00066 0.00000 -0.00625 -0.00419 2.63664 R2 2.63585 -0.00132 0.00000 -0.00686 -0.00639 2.62946 R3 2.08014 0.00003 0.00000 0.00012 0.00012 2.08026 R4 2.63291 0.00015 0.00000 -0.00191 -0.00044 2.63247 R5 2.07977 -0.00009 0.00000 0.00106 0.00106 2.08083 R6 2.81531 0.00052 0.00000 0.00250 0.00206 2.81737 R7 4.09202 0.00009 0.00000 -0.02599 -0.02620 4.06582 R8 2.08355 -0.00006 0.00000 -0.00110 -0.00110 2.08245 R9 2.82020 -0.00148 0.00000 -0.00561 -0.00630 2.81390 R10 4.07417 0.00009 0.00000 0.01938 0.01925 4.09342 R11 2.08268 0.00009 0.00000 0.00245 0.00245 2.08513 R12 2.87785 -0.00014 0.00000 0.01213 0.01070 2.88855 R13 2.12720 0.00008 0.00000 0.00109 0.00109 2.12829 R14 2.12243 -0.00001 0.00000 -0.00362 -0.00362 2.11881 R15 2.12026 0.00002 0.00000 0.00222 0.00222 2.12248 R16 2.12756 0.00009 0.00000 0.00046 0.00046 2.12802 R17 2.66419 -0.00085 0.00000 -0.00211 -0.00337 2.66082 R18 2.81263 -0.00025 0.00000 -0.00019 -0.00014 2.81249 R19 2.06461 -0.00038 0.00000 0.00082 0.00082 2.06543 R20 2.81574 0.00010 0.00000 -0.00047 -0.00086 2.81488 R21 2.06631 0.00025 0.00000 -0.00069 -0.00069 2.06562 R22 2.30649 0.00014 0.00000 0.00025 0.00025 2.30673 R23 2.65930 0.00029 0.00000 0.00787 0.00821 2.66751 R24 2.30660 0.00001 0.00000 0.00097 0.00097 2.30757 R25 2.66707 -0.00114 0.00000 -0.01579 -0.01519 2.65188 A1 2.06730 -0.00032 0.00000 -0.00884 -0.01149 2.05581 A2 2.09737 0.00017 0.00000 0.00332 0.00392 2.10128 A3 2.10326 0.00021 0.00000 0.01196 0.01300 2.11625 A4 2.05916 0.00037 0.00000 0.01139 0.00960 2.06875 A5 2.10170 -0.00019 0.00000 -0.00576 -0.00536 2.09634 A6 2.10953 -0.00019 0.00000 -0.00702 -0.00607 2.10346 A7 2.08791 -0.00013 0.00000 0.00856 0.01010 2.09801 A8 1.71372 0.00016 0.00000 -0.05002 -0.05412 1.65960 A9 2.08986 -0.00021 0.00000 0.00365 0.00310 2.09296 A10 1.63128 -0.00001 0.00000 0.05660 0.05462 1.68590 A11 2.03230 0.00040 0.00000 -0.00235 -0.00316 2.02914 A12 1.72401 -0.00030 0.00000 -0.02875 -0.02427 1.69974 A13 2.09602 0.00029 0.00000 -0.00131 0.00000 2.09602 A14 1.65539 0.00009 0.00000 0.04310 0.03908 1.69448 A15 2.09748 0.00019 0.00000 -0.00866 -0.00894 2.08854 A16 1.68266 -0.00008 0.00000 -0.03088 -0.03270 1.64996 A17 2.02260 -0.00050 0.00000 -0.00049 -0.00135 2.02125 A18 1.71800 0.00004 0.00000 0.01335 0.01800 1.73600 A19 1.99361 -0.00065 0.00000 -0.03137 -0.03313 1.96048 A20 1.87781 -0.00008 0.00000 -0.00765 -0.00725 1.87056 A21 1.91565 -0.00007 0.00000 0.00705 0.00784 1.92349 A22 1.90318 0.00018 0.00000 0.00945 0.01118 1.91436 A23 1.91138 0.00065 0.00000 0.01614 0.01503 1.92641 A24 1.85700 0.00001 0.00000 0.00868 0.00827 1.86527 A25 1.97020 0.00043 0.00000 0.02717 0.02592 1.99612 A26 1.92546 -0.00003 0.00000 -0.01198 -0.01145 1.91401 A27 1.87649 0.00005 0.00000 -0.00004 0.00012 1.87661 A28 1.92087 -0.00028 0.00000 -0.01296 -0.01409 1.90678 A29 1.90730 -0.00013 0.00000 -0.00056 0.00123 1.90853 A30 1.85962 -0.00007 0.00000 -0.00286 -0.00308 1.85653 A31 1.88642 -0.00023 0.00000 -0.01348 -0.02741 1.85902 A32 1.67635 0.00029 0.00000 0.12693 0.13234 1.80869 A33 1.58635 -0.00005 0.00000 -0.07588 -0.07272 1.51363 A34 1.86738 0.00064 0.00000 0.00476 0.00447 1.87185 A35 2.20400 -0.00057 0.00000 -0.01772 -0.01776 2.18624 A36 2.10683 -0.00006 0.00000 0.00451 0.00539 2.11223 A37 1.85877 0.00024 0.00000 0.04583 0.03289 1.89166 A38 1.82301 -0.00050 0.00000 -0.11749 -0.11225 1.71076 A39 1.51448 0.00020 0.00000 0.04408 0.04818 1.56266 A40 1.86666 -0.00053 0.00000 -0.00420 -0.00301 1.86365 A41 2.19968 0.00055 0.00000 0.00820 0.00798 2.20766 A42 2.09672 0.00001 0.00000 0.00492 0.00468 2.10140 A43 2.34965 -0.00001 0.00000 0.00648 0.00689 2.35653 A44 1.90400 0.00000 0.00000 -0.00241 -0.00327 1.90073 A45 2.02948 0.00001 0.00000 -0.00398 -0.00356 2.02592 A46 2.35386 0.00010 0.00000 -0.00373 -0.00363 2.35023 A47 1.90276 -0.00018 0.00000 -0.00157 -0.00179 1.90097 A48 2.02652 0.00008 0.00000 0.00536 0.00546 2.03198 A49 1.88378 0.00006 0.00000 0.00353 0.00372 1.88750 D1 0.00701 -0.00021 0.00000 -0.03911 -0.03898 -0.03197 D2 -2.96489 -0.00014 0.00000 -0.02938 -0.02675 -2.99164 D3 2.96275 0.00016 0.00000 0.00096 -0.00154 2.96121 D4 -0.00914 0.00023 0.00000 0.01069 0.01070 0.00155 D5 -0.61080 0.00033 0.00000 0.05653 0.05537 -0.55543 D6 1.11268 0.00039 0.00000 0.09507 0.08901 1.20170 D7 2.94629 0.00007 0.00000 0.03041 0.02775 2.97403 D8 2.71729 -0.00003 0.00000 0.01728 0.01862 2.73591 D9 -1.84241 0.00002 0.00000 0.05581 0.05226 -1.79015 D10 -0.00881 -0.00029 0.00000 -0.00884 -0.00900 -0.01781 D11 0.56621 0.00039 0.00000 0.05627 0.05775 0.62397 D12 -1.18417 0.00037 0.00000 0.06665 0.07245 -1.11172 D13 -2.97636 0.00023 0.00000 0.02630 0.02924 -2.94712 D14 -2.74587 0.00032 0.00000 0.04663 0.04555 -2.70033 D15 1.78693 0.00030 0.00000 0.05701 0.06024 1.84717 D16 -0.00526 0.00016 0.00000 0.01667 0.01704 0.01178 D17 0.60668 0.00022 0.00000 -0.06789 -0.06740 0.53928 D18 2.76378 0.00015 0.00000 -0.07413 -0.07584 2.68793 D19 -1.49818 0.00009 0.00000 -0.08390 -0.08543 -1.58361 D20 -1.16404 0.00006 0.00000 -0.04472 -0.03892 -1.20297 D21 0.99305 -0.00001 0.00000 -0.05096 -0.04736 0.94569 D22 3.01428 -0.00008 0.00000 -0.06073 -0.05695 2.95733 D23 -2.93709 0.00034 0.00000 -0.04132 -0.03944 -2.97654 D24 -0.78000 0.00027 0.00000 -0.04756 -0.04788 -0.82788 D25 1.24123 0.00020 0.00000 -0.05733 -0.05747 1.18376 D26 -0.85253 -0.00102 0.00000 -0.25115 -0.24720 -1.09973 D27 1.06918 -0.00027 0.00000 -0.20010 -0.19734 0.87184 D28 -3.10185 -0.00032 0.00000 -0.19525 -0.19502 2.98632 D29 1.25240 -0.00113 0.00000 -0.23869 -0.23592 1.01648 D30 -3.10907 -0.00038 0.00000 -0.18764 -0.18606 2.98806 D31 -0.99692 -0.00042 0.00000 -0.18278 -0.18374 -1.18065 D32 -2.98115 -0.00077 0.00000 -0.23373 -0.23210 3.06994 D33 -1.05944 -0.00002 0.00000 -0.18268 -0.18224 -1.24168 D34 1.05272 -0.00006 0.00000 -0.17783 -0.17992 0.87280 D35 -0.51874 0.00021 0.00000 -0.06755 -0.06796 -0.58670 D36 1.59659 -0.00004 0.00000 -0.08121 -0.07953 1.51706 D37 -2.67289 -0.00011 0.00000 -0.07145 -0.06965 -2.74254 D38 1.21617 0.00033 0.00000 -0.03591 -0.04192 1.17425 D39 -2.95170 0.00008 0.00000 -0.04957 -0.05349 -3.00518 D40 -0.93799 0.00001 0.00000 -0.03981 -0.04360 -0.98159 D41 3.00731 0.00023 0.00000 -0.03701 -0.03880 2.96851 D42 -1.16055 -0.00002 0.00000 -0.05067 -0.05037 -1.21092 D43 0.85316 -0.00010 0.00000 -0.04091 -0.04049 0.81267 D44 1.15405 -0.00109 0.00000 -0.23307 -0.23593 0.91812 D45 -0.81777 -0.00038 0.00000 -0.19632 -0.19679 -1.01456 D46 -2.91761 -0.00040 0.00000 -0.20310 -0.20284 -3.12045 D47 -0.95880 -0.00139 0.00000 -0.23445 -0.23689 -1.19569 D48 -2.93062 -0.00068 0.00000 -0.19769 -0.19775 -3.12837 D49 1.25273 -0.00070 0.00000 -0.20447 -0.20380 1.04893 D50 -3.00848 -0.00086 0.00000 -0.22970 -0.23149 3.04321 D51 1.30288 -0.00015 0.00000 -0.19295 -0.19235 1.11052 D52 -0.79696 -0.00017 0.00000 -0.19973 -0.19840 -0.99536 D53 -0.05322 -0.00024 0.00000 0.07346 0.07338 0.02016 D54 -2.21285 -0.00030 0.00000 0.07923 0.08045 -2.13240 D55 2.03395 0.00001 0.00000 0.09046 0.09147 2.12542 D56 -2.15446 0.00017 0.00000 0.09727 0.09634 -2.05811 D57 1.96910 0.00011 0.00000 0.10303 0.10342 2.07252 D58 -0.06728 0.00042 0.00000 0.11427 0.11444 0.04715 D59 2.10324 -0.00030 0.00000 0.07254 0.07113 2.17437 D60 -0.05639 -0.00037 0.00000 0.07831 0.07821 0.02181 D61 -2.09277 -0.00005 0.00000 0.08954 0.08923 -2.00355 D62 -0.16470 0.00074 0.00000 0.25785 0.25810 0.09341 D63 1.77692 0.00004 0.00000 0.14319 0.14385 1.92077 D64 -1.87885 0.00006 0.00000 0.16155 0.16408 -1.71477 D65 -1.95288 0.00025 0.00000 0.11894 0.11854 -1.83434 D66 -0.01126 -0.00045 0.00000 0.00428 0.00429 -0.00698 D67 2.61615 -0.00043 0.00000 0.02264 0.02452 2.64067 D68 1.66912 0.00017 0.00000 0.13439 0.13216 1.80128 D69 -2.67245 -0.00052 0.00000 0.01972 0.01790 -2.65454 D70 -0.04503 -0.00050 0.00000 0.03809 0.03813 -0.00690 D71 1.23264 -0.00004 0.00000 -0.04573 -0.03938 1.19327 D72 -1.91951 0.00032 0.00000 -0.03862 -0.03113 -1.95064 D73 -3.11279 -0.00003 0.00000 -0.01234 -0.01487 -3.12765 D74 0.01824 0.00033 0.00000 -0.00523 -0.00662 0.01163 D75 -0.41938 -0.00015 0.00000 -0.03413 -0.03546 -0.45483 D76 2.71165 0.00021 0.00000 -0.02702 -0.02720 2.68445 D77 -1.18694 -0.00007 0.00000 0.00596 -0.00039 -1.18733 D78 1.96696 0.00027 0.00000 -0.00369 -0.01142 1.95554 D79 3.13007 0.00009 0.00000 0.00771 0.01044 3.14051 D80 0.00078 0.00043 0.00000 -0.00194 -0.00059 0.00020 D81 0.46633 -0.00013 0.00000 -0.01073 -0.00966 0.45666 D82 -2.66296 0.00021 0.00000 -0.02039 -0.02069 -2.68365 D83 0.01067 -0.00022 0.00000 -0.00133 -0.00355 0.00712 D84 -3.12115 0.00005 0.00000 -0.00907 -0.01232 -3.13347 D85 -0.01772 -0.00005 0.00000 0.00404 0.00625 -0.01146 D86 3.11554 0.00024 0.00000 0.00960 0.01276 3.12829 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.583098 0.001800 NO RMS Displacement 0.131741 0.001200 NO Predicted change in Energy=-2.678709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139566 -0.223378 -1.147854 2 6 0 0.157215 -1.214021 -1.166085 3 6 0 0.756049 1.063918 -0.784643 4 6 0 -1.138566 -0.873215 -0.784811 5 6 0 -1.687644 0.469018 -1.122756 6 6 0 -0.614029 1.556913 -1.104940 7 6 0 0.367241 0.573514 1.273866 8 6 0 -0.686248 -0.360691 1.270648 9 6 0 -0.103941 -1.666915 1.687211 10 6 0 1.596480 -0.148990 1.700493 11 8 0 2.760637 0.171324 1.882855 12 8 0 -0.542582 -2.793663 1.854752 13 1 0 2.200224 -0.488337 -1.276769 14 1 0 0.439035 -2.268908 -1.308462 15 1 0 1.522053 1.835336 -0.604294 16 1 0 -1.884389 -1.668178 -0.613696 17 1 0 -2.135826 0.395153 -2.153338 18 1 0 -2.522801 0.733259 -0.422869 19 1 0 -0.908843 2.356168 -0.372966 20 1 0 -0.568425 2.052718 -2.114988 21 1 0 0.257600 1.647624 1.443778 22 1 0 -1.744694 -0.147412 1.441010 23 8 0 1.275808 -1.495561 1.931151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395249 0.000000 3 C 1.391452 2.386023 0.000000 4 C 2.396659 1.393042 2.709621 0.000000 5 C 2.910869 2.497599 2.537688 1.489054 0.000000 6 C 2.499274 2.876914 1.490888 2.506620 1.528556 7 C 2.663879 3.031956 2.151540 2.932342 3.158681 8 C 3.033415 2.716113 2.886859 2.166145 2.723893 9 C 3.415802 2.900796 3.782472 2.794870 3.868622 10 C 2.885721 3.379800 2.890220 3.765861 4.374716 11 O 3.459603 4.241818 3.454076 4.838520 5.376757 12 O 4.295536 3.480006 4.851163 3.318224 4.563091 13 H 1.100826 2.170888 2.176540 3.396715 4.006965 14 H 2.168117 1.101127 3.388600 2.170483 3.471813 15 H 2.163344 3.387768 1.101986 3.801016 3.526724 16 H 3.393682 2.163224 3.803352 1.103404 2.205778 17 H 3.481633 2.970209 3.268564 2.115692 1.126243 18 H 3.854049 3.395108 3.315279 2.151248 1.121228 19 H 3.383857 3.809431 2.147383 3.263633 2.174868 20 H 3.005527 3.478298 2.121739 3.264279 2.178368 21 H 3.315881 3.874336 2.356910 3.642872 3.429313 22 H 3.876460 3.398802 3.560136 2.418359 2.637448 23 O 3.334259 3.305055 3.767840 3.686864 4.686999 6 7 8 9 10 6 C 0.000000 7 C 2.754756 0.000000 8 C 3.053824 1.408044 0.000000 9 C 4.295272 2.326454 1.489572 0.000000 10 C 3.958145 1.488306 2.332473 2.279409 0.000000 11 O 4.715415 2.502193 3.541024 3.409282 1.221113 12 O 5.262356 3.535971 2.506226 1.220671 3.404949 13 H 3.483187 3.315584 3.851928 3.934895 3.056755 14 H 3.973320 3.840955 3.399907 3.103430 3.858438 15 H 2.211563 2.540329 3.635180 4.490057 3.042226 16 H 3.500907 3.695661 2.587628 2.909325 4.447455 17 H 2.182817 4.247691 3.794240 4.809417 5.392422 18 H 2.187930 3.355111 2.727207 4.008011 4.717575 19 H 1.123169 2.741951 3.183133 4.591011 4.105081 20 H 1.126100 3.814164 4.159442 5.339301 4.908384 21 H 2.695168 1.092978 2.225792 3.343073 2.255288 22 H 3.265729 2.237843 1.093078 2.249794 3.351236 23 O 4.701801 2.353421 2.360902 1.411587 1.403312 11 12 13 14 15 11 O 0.000000 12 O 4.438828 0.000000 13 H 3.276039 4.758565 0.000000 14 H 4.639943 3.353336 2.504641 0.000000 15 H 3.238663 5.633583 2.512289 4.302743 0.000000 16 H 5.585051 3.026615 4.302994 2.498375 4.886568 17 H 6.349511 5.363931 4.511126 3.800124 4.225368 18 H 5.791964 4.641983 4.952617 4.309264 4.196228 19 H 4.829839 5.622955 4.309799 4.907469 2.496804 20 H 5.532182 6.264736 3.850324 4.510201 2.588348 21 H 2.938952 4.531470 3.967051 4.790299 2.414265 22 H 4.538152 2.935796 4.802596 4.102318 4.334304 23 O 2.232835 2.235498 3.487090 3.434145 4.193327 16 17 18 19 20 16 H 0.000000 17 H 2.586707 0.000000 18 H 2.492165 1.805156 0.000000 19 H 4.147891 2.919040 2.289363 0.000000 20 H 4.222643 2.281609 2.902383 1.800724 0.000000 21 H 4.451501 4.498491 3.471465 2.272264 3.675764 22 H 2.560090 3.656049 2.203424 3.202665 4.343881 23 O 4.061144 5.647751 4.993844 4.991740 5.688825 21 22 23 21 H 0.000000 22 H 2.689116 0.000000 23 O 3.339744 3.343827 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834066 0.792558 1.394837 2 6 0 0.850309 -0.601051 1.460489 3 6 0 1.312002 1.392931 0.234119 4 6 0 1.304546 -1.314058 0.353305 5 6 0 2.420290 -0.777367 -0.473955 6 6 0 2.406508 0.749366 -0.547309 7 6 0 -0.308903 0.719673 -1.010274 8 6 0 -0.246164 -0.686916 -1.022986 9 6 0 -1.421102 -1.176779 -0.249436 10 6 0 -1.524040 1.100284 -0.239798 11 8 0 -2.051678 2.159086 0.062943 12 8 0 -1.857298 -2.275476 0.054926 13 1 0 0.328202 1.381066 2.175593 14 1 0 0.354527 -1.120578 2.295217 15 1 0 1.171554 2.474559 0.076873 16 1 0 1.155813 -2.406481 0.308695 17 1 0 3.381676 -1.125839 -0.002016 18 1 0 2.385158 -1.218027 -1.504361 19 1 0 2.341073 1.067867 -1.622383 20 1 0 3.383377 1.150546 -0.156308 21 1 0 0.095705 1.376374 -1.784637 22 1 0 0.203607 -1.310532 -1.799920 23 8 0 -2.161745 -0.066210 0.209544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623282 0.8547094 0.6480899 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5095286574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999275 0.035740 0.000311 -0.013106 Ang= 4.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507956560888E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048160 -0.000458401 -0.003915009 2 6 0.000239017 -0.003573539 0.001406053 3 6 0.001029234 0.000582599 0.001088551 4 6 -0.002072567 -0.001777099 -0.000871339 5 6 0.006808787 0.001567574 -0.000262726 6 6 -0.003727556 0.001061914 0.001047270 7 6 -0.004662993 0.005020787 -0.000911460 8 6 0.000198386 -0.004972511 0.000781061 9 6 0.000097432 -0.000161453 0.000255377 10 6 0.001519634 0.002528172 -0.002354419 11 8 -0.000612127 0.000007804 0.000260133 12 8 0.000237941 0.000782741 0.000154747 13 1 -0.000188389 0.000496141 0.000211508 14 1 -0.000138999 -0.000055269 0.000140392 15 1 0.000121359 0.000681257 -0.000600384 16 1 0.000593685 0.000068761 0.001246722 17 1 0.000214689 0.001362421 0.000411434 18 1 -0.000073456 0.000821554 -0.000336926 19 1 0.000263949 0.000208899 -0.000077738 20 1 -0.000179623 -0.000837423 0.000087079 21 1 0.000858567 0.000566821 0.001662151 22 1 0.000457298 0.000207532 -0.000519893 23 8 -0.000936108 -0.004129284 0.001097415 ------------------------------------------------------------------- Cartesian Forces: Max 0.006808787 RMS 0.001806207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003797977 RMS 0.000823819 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05713 0.00086 0.00404 0.00880 0.00982 Eigenvalues --- 0.01062 0.01088 0.01355 0.01476 0.01755 Eigenvalues --- 0.01811 0.02131 0.02482 0.02496 0.02664 Eigenvalues --- 0.02894 0.03378 0.03678 0.03924 0.03964 Eigenvalues --- 0.04310 0.04488 0.04893 0.05102 0.05557 Eigenvalues --- 0.05861 0.06745 0.06930 0.07587 0.08046 Eigenvalues --- 0.08400 0.08564 0.08859 0.09600 0.09720 Eigenvalues --- 0.11962 0.12744 0.15771 0.16546 0.26190 Eigenvalues --- 0.26762 0.29026 0.32836 0.32927 0.33146 Eigenvalues --- 0.33296 0.33925 0.34201 0.35040 0.35189 Eigenvalues --- 0.35530 0.35888 0.36535 0.41162 0.46235 Eigenvalues --- 0.49351 0.50326 0.51089 0.54276 0.64227 Eigenvalues --- 1.07332 1.24742 1.28255 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D17 D5 1 0.55970 0.54326 -0.14733 -0.14580 0.14573 D11 D67 D35 D19 D36 1 -0.14272 0.14057 0.13737 -0.12662 0.11917 RFO step: Lambda0=4.857533855D-06 Lambda=-1.39542093D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02947230 RMS(Int)= 0.00043444 Iteration 2 RMS(Cart)= 0.00064881 RMS(Int)= 0.00020378 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00020378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63664 0.00173 0.00000 0.00411 0.00424 2.64088 R2 2.62946 0.00260 0.00000 0.00259 0.00253 2.63199 R3 2.08026 -0.00033 0.00000 -0.00060 -0.00060 2.07966 R4 2.63247 0.00052 0.00000 0.00172 0.00190 2.63437 R5 2.08083 0.00000 0.00000 -0.00089 -0.00089 2.07994 R6 2.81737 -0.00036 0.00000 -0.00046 -0.00055 2.81682 R7 4.06582 0.00098 0.00000 0.03972 0.03975 4.10557 R8 2.08245 0.00046 0.00000 0.00111 0.00111 2.08357 R9 2.81390 0.00178 0.00000 0.00273 0.00267 2.81657 R10 4.09342 -0.00065 0.00000 -0.01483 -0.01481 4.07862 R11 2.08513 -0.00026 0.00000 -0.00236 -0.00236 2.08277 R12 2.88855 -0.00344 0.00000 -0.01283 -0.01303 2.87552 R13 2.12829 -0.00055 0.00000 -0.00078 -0.00078 2.12751 R14 2.11881 0.00004 0.00000 0.00204 0.00204 2.12085 R15 2.12248 0.00003 0.00000 -0.00083 -0.00083 2.12166 R16 2.12802 -0.00045 0.00000 0.00018 0.00018 2.12820 R17 2.66082 0.00145 0.00000 -0.00058 -0.00056 2.66026 R18 2.81249 0.00053 0.00000 0.00214 0.00211 2.81460 R19 2.06543 0.00073 0.00000 0.00035 0.00035 2.06578 R20 2.81488 -0.00001 0.00000 -0.00045 -0.00045 2.81444 R21 2.06562 -0.00048 0.00000 -0.00018 -0.00018 2.06544 R22 2.30673 -0.00079 0.00000 0.00069 0.00069 2.30742 R23 2.66751 -0.00042 0.00000 -0.01283 -0.01278 2.65473 R24 2.30757 -0.00054 0.00000 -0.00200 -0.00200 2.30557 R25 2.65188 0.00380 0.00000 0.02066 0.02069 2.67257 A1 2.05581 0.00060 0.00000 0.00635 0.00589 2.06170 A2 2.10128 0.00009 0.00000 -0.00068 -0.00064 2.10064 A3 2.11625 -0.00077 0.00000 -0.00911 -0.00902 2.10724 A4 2.06875 -0.00134 0.00000 -0.00575 -0.00586 2.06289 A5 2.09634 0.00093 0.00000 0.00342 0.00344 2.09979 A6 2.10346 0.00046 0.00000 0.00288 0.00294 2.10640 A7 2.09801 0.00009 0.00000 -0.00450 -0.00431 2.09370 A8 1.65960 0.00067 0.00000 0.02582 0.02539 1.68498 A9 2.09296 0.00019 0.00000 0.00181 0.00145 2.09441 A10 1.68590 -0.00109 0.00000 -0.03091 -0.03084 1.65506 A11 2.02914 -0.00038 0.00000 -0.00325 -0.00321 2.02593 A12 1.69974 0.00069 0.00000 0.02020 0.02031 1.72006 A13 2.09602 -0.00091 0.00000 -0.00745 -0.00734 2.08868 A14 1.69448 0.00157 0.00000 0.01020 0.00996 1.70444 A15 2.08854 -0.00041 0.00000 0.00480 0.00478 2.09332 A16 1.64996 -0.00147 0.00000 0.00415 0.00412 1.65407 A17 2.02125 0.00153 0.00000 0.01020 0.01000 2.03126 A18 1.73600 -0.00068 0.00000 -0.03337 -0.03305 1.70295 A19 1.96048 0.00272 0.00000 0.01915 0.01911 1.97959 A20 1.87056 0.00010 0.00000 0.00573 0.00579 1.87636 A21 1.92349 -0.00039 0.00000 -0.00240 -0.00237 1.92112 A22 1.91436 -0.00140 0.00000 -0.01068 -0.01072 1.90365 A23 1.92641 -0.00139 0.00000 -0.00735 -0.00748 1.91893 A24 1.86527 0.00027 0.00000 -0.00540 -0.00548 1.85979 A25 1.99612 -0.00104 0.00000 -0.01209 -0.01217 1.98396 A26 1.91401 0.00022 0.00000 0.00671 0.00678 1.92078 A27 1.87661 0.00038 0.00000 -0.00119 -0.00126 1.87535 A28 1.90678 0.00076 0.00000 0.01159 0.01156 1.91834 A29 1.90853 -0.00024 0.00000 -0.00326 -0.00323 1.90530 A30 1.85653 -0.00003 0.00000 -0.00139 -0.00139 1.85514 A31 1.85902 0.00039 0.00000 0.01764 0.01651 1.87552 A32 1.80869 -0.00025 0.00000 -0.05445 -0.05404 1.75464 A33 1.51363 0.00016 0.00000 0.03319 0.03263 1.54626 A34 1.87185 -0.00109 0.00000 -0.00578 -0.00575 1.86610 A35 2.18624 0.00106 0.00000 0.01973 0.01929 2.20553 A36 2.11223 -0.00008 0.00000 -0.01483 -0.01444 2.09779 A37 1.89166 -0.00039 0.00000 -0.01336 -0.01388 1.87777 A38 1.71076 -0.00016 0.00000 0.01197 0.01212 1.72288 A39 1.56266 0.00046 0.00000 0.00160 0.00175 1.56441 A40 1.86365 0.00112 0.00000 0.00585 0.00586 1.86951 A41 2.20766 -0.00106 0.00000 -0.00764 -0.00755 2.20011 A42 2.10140 -0.00005 0.00000 0.00227 0.00222 2.10362 A43 2.35653 -0.00016 0.00000 -0.00897 -0.00898 2.34756 A44 1.90073 0.00034 0.00000 0.00353 0.00349 1.90423 A45 2.02592 -0.00018 0.00000 0.00543 0.00542 2.03133 A46 2.35023 -0.00024 0.00000 0.00567 0.00569 2.35592 A47 1.90097 0.00032 0.00000 0.00049 0.00042 1.90139 A48 2.03198 -0.00007 0.00000 -0.00619 -0.00617 2.02582 A49 1.88750 -0.00068 0.00000 -0.00399 -0.00397 1.88353 D1 -0.03197 0.00053 0.00000 0.02937 0.02936 -0.00261 D2 -2.99164 0.00012 0.00000 0.02568 0.02586 -2.96578 D3 2.96121 -0.00009 0.00000 0.00280 0.00257 2.96379 D4 0.00155 -0.00050 0.00000 -0.00089 -0.00093 0.00062 D5 -0.55543 -0.00053 0.00000 -0.03035 -0.03044 -0.58587 D6 1.20170 -0.00139 0.00000 -0.05182 -0.05213 1.14956 D7 2.97403 -0.00014 0.00000 -0.01213 -0.01229 2.96175 D8 2.73591 0.00001 0.00000 -0.00431 -0.00430 2.73161 D9 -1.79015 -0.00085 0.00000 -0.02578 -0.02600 -1.81615 D10 -0.01781 0.00040 0.00000 0.01391 0.01385 -0.00396 D11 0.62397 -0.00133 0.00000 -0.02362 -0.02350 0.60046 D12 -1.11172 -0.00035 0.00000 -0.03306 -0.03269 -1.14441 D13 -2.94712 -0.00041 0.00000 -0.00123 -0.00104 -2.94816 D14 -2.70033 -0.00087 0.00000 -0.01987 -0.01993 -2.72026 D15 1.84717 0.00011 0.00000 -0.02930 -0.02912 1.81806 D16 0.01178 0.00005 0.00000 0.00252 0.00253 0.01431 D17 0.53928 -0.00025 0.00000 0.01267 0.01269 0.55197 D18 2.68793 0.00017 0.00000 0.02436 0.02428 2.71221 D19 -1.58361 0.00046 0.00000 0.02555 0.02546 -1.55815 D20 -1.20297 -0.00039 0.00000 0.00213 0.00248 -1.20049 D21 0.94569 0.00003 0.00000 0.01383 0.01406 0.95975 D22 2.95733 0.00032 0.00000 0.01502 0.01525 2.97258 D23 -2.97654 -0.00051 0.00000 -0.00381 -0.00375 -2.98029 D24 -0.82788 -0.00009 0.00000 0.00789 0.00783 -0.82005 D25 1.18376 0.00020 0.00000 0.00908 0.00902 1.19278 D26 -1.09973 0.00117 0.00000 0.06560 0.06641 -1.03333 D27 0.87184 0.00001 0.00000 0.04291 0.04335 0.91519 D28 2.98632 -0.00006 0.00000 0.03152 0.03154 3.01786 D29 1.01648 0.00120 0.00000 0.06050 0.06101 1.07749 D30 2.98806 0.00003 0.00000 0.03781 0.03795 3.02600 D31 -1.18065 -0.00003 0.00000 0.02642 0.02614 -1.15451 D32 3.06994 0.00072 0.00000 0.05477 0.05501 3.12494 D33 -1.24168 -0.00045 0.00000 0.03208 0.03195 -1.20973 D34 0.87280 -0.00051 0.00000 0.02069 0.02014 0.89294 D35 -0.58670 -0.00028 0.00000 0.00354 0.00354 -0.58315 D36 1.51706 -0.00031 0.00000 0.00562 0.00580 1.52286 D37 -2.74254 -0.00013 0.00000 0.00116 0.00129 -2.74125 D38 1.17425 0.00049 0.00000 0.01658 0.01623 1.19048 D39 -3.00518 0.00046 0.00000 0.01866 0.01848 -2.98670 D40 -0.98159 0.00064 0.00000 0.01420 0.01397 -0.96762 D41 2.96851 -0.00073 0.00000 -0.01695 -0.01710 2.95142 D42 -1.21092 -0.00076 0.00000 -0.01487 -0.01484 -1.22576 D43 0.81267 -0.00059 0.00000 -0.01933 -0.01935 0.79332 D44 0.91812 0.00106 0.00000 0.05364 0.05352 0.97164 D45 -1.01456 0.00001 0.00000 0.04607 0.04616 -0.96841 D46 -3.12045 0.00000 0.00000 0.04263 0.04265 -3.07780 D47 -1.19569 0.00201 0.00000 0.05873 0.05849 -1.13720 D48 -3.12837 0.00097 0.00000 0.05116 0.05113 -3.07724 D49 1.04893 0.00096 0.00000 0.04772 0.04762 1.09655 D50 3.04321 0.00089 0.00000 0.05312 0.05295 3.09616 D51 1.11052 -0.00015 0.00000 0.04554 0.04559 1.15611 D52 -0.99536 -0.00016 0.00000 0.04210 0.04208 -0.95328 D53 0.02016 0.00036 0.00000 -0.00094 -0.00094 0.01921 D54 -2.13240 0.00023 0.00000 -0.01002 -0.00996 -2.14236 D55 2.12542 -0.00003 0.00000 -0.01304 -0.01297 2.11245 D56 -2.05811 -0.00057 0.00000 -0.01320 -0.01320 -2.07131 D57 2.07252 -0.00070 0.00000 -0.02228 -0.02221 2.05031 D58 0.04715 -0.00096 0.00000 -0.02530 -0.02523 0.02192 D59 2.17437 0.00078 0.00000 0.00424 0.00414 2.17851 D60 0.02181 0.00065 0.00000 -0.00484 -0.00487 0.01694 D61 -2.00355 0.00039 0.00000 -0.00786 -0.00789 -2.01144 D62 0.09341 -0.00028 0.00000 -0.05939 -0.05936 0.03404 D63 1.92077 -0.00013 0.00000 -0.04876 -0.04886 1.87191 D64 -1.71477 -0.00002 0.00000 -0.04634 -0.04637 -1.76114 D65 -1.83434 0.00030 0.00000 -0.00301 -0.00291 -1.83724 D66 -0.00698 0.00044 0.00000 0.00761 0.00760 0.00062 D67 2.64067 0.00056 0.00000 0.01004 0.01009 2.65076 D68 1.80128 0.00064 0.00000 0.00448 0.00458 1.80586 D69 -2.65454 0.00078 0.00000 0.01511 0.01508 -2.63946 D70 -0.00690 0.00090 0.00000 0.01753 0.01758 0.01068 D71 1.19327 0.00020 0.00000 0.00743 0.00765 1.20092 D72 -1.95064 -0.00038 0.00000 -0.00292 -0.00272 -1.95336 D73 -3.12765 0.00010 0.00000 0.00115 0.00117 -3.12648 D74 0.01163 -0.00047 0.00000 -0.00920 -0.00920 0.00243 D75 -0.45483 0.00019 0.00000 0.00568 0.00554 -0.44929 D76 2.68445 -0.00039 0.00000 -0.00467 -0.00483 2.67962 D77 -1.18733 -0.00037 0.00000 -0.02434 -0.02461 -1.21194 D78 1.95554 -0.00046 0.00000 -0.01200 -0.01239 1.94316 D79 3.14051 -0.00020 0.00000 -0.01609 -0.01591 3.12460 D80 0.00020 -0.00029 0.00000 -0.00375 -0.00369 -0.00349 D81 0.45666 0.00006 0.00000 -0.01487 -0.01483 0.44184 D82 -2.68365 -0.00002 0.00000 -0.00253 -0.00261 -2.68626 D83 0.00712 -0.00001 0.00000 -0.00203 -0.00211 0.00500 D84 -3.13347 -0.00008 0.00000 0.00770 0.00763 -3.12584 D85 -0.01146 0.00029 0.00000 0.00677 0.00685 -0.00462 D86 3.12829 -0.00017 0.00000 -0.00144 -0.00131 3.12699 Item Value Threshold Converged? Maximum Force 0.003798 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.126723 0.001800 NO RMS Displacement 0.029537 0.001200 NO Predicted change in Energy=-7.487626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134476 -0.239164 -1.169332 2 6 0 0.147629 -1.228664 -1.166527 3 6 0 0.772116 1.050626 -0.788546 4 6 0 -1.143007 -0.870622 -0.779952 5 6 0 -1.663760 0.485433 -1.113751 6 6 0 -0.591048 1.564618 -1.103938 7 6 0 0.314816 0.578130 1.282130 8 6 0 -0.704498 -0.392818 1.278620 9 6 0 -0.081353 -1.683942 1.682116 10 6 0 1.570396 -0.112991 1.687402 11 8 0 2.726650 0.233305 1.865413 12 8 0 -0.498012 -2.818855 1.853282 13 1 0 2.192741 -0.509447 -1.304030 14 1 0 0.421374 -2.286535 -1.298495 15 1 0 1.549419 1.813076 -0.614929 16 1 0 -1.897026 -1.651791 -0.590284 17 1 0 -2.119915 0.429522 -2.141513 18 1 0 -2.493009 0.763463 -0.410461 19 1 0 -0.872649 2.377135 -0.382105 20 1 0 -0.543107 2.047528 -2.120216 21 1 0 0.190542 1.647725 1.470609 22 1 0 -1.767526 -0.210206 1.455358 23 8 0 1.288672 -1.479851 1.916441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397492 0.000000 3 C 1.392790 2.393327 0.000000 4 C 2.395263 1.394050 2.712741 0.000000 5 C 2.891065 2.494403 2.521645 1.490467 0.000000 6 C 2.497066 2.889980 1.490596 2.517940 1.521660 7 C 2.710992 3.047684 2.172573 2.911411 3.108634 8 C 3.065600 2.720938 2.921831 2.158310 2.723041 9 C 3.419997 2.893869 3.782915 2.801852 3.876477 10 C 2.892554 3.378446 2.849837 3.744915 4.320224 11 O 3.459468 4.240443 3.395838 4.815688 5.311751 12 O 4.296047 3.473443 4.854417 3.338495 4.591359 13 H 1.100510 2.172248 2.172033 3.395927 3.987304 14 H 2.171848 1.100656 3.394071 2.172782 3.473574 15 H 2.165925 3.394327 1.102575 3.805079 3.512262 16 H 3.394233 2.166035 3.803510 1.102154 2.212726 17 H 3.461696 2.973539 3.252712 2.120984 1.125832 18 H 3.839244 3.393107 3.299462 2.151572 1.122306 19 H 3.390177 3.828586 2.151760 3.283185 2.177086 20 H 2.991225 3.481389 2.120605 3.266770 2.170017 21 H 3.379445 3.902555 2.408015 3.631177 3.386484 22 H 3.912985 3.402845 3.615879 2.413044 2.663645 23 O 3.329425 3.296932 3.739933 3.681678 4.664897 6 7 8 9 10 6 C 0.000000 7 C 2.736251 0.000000 8 C 3.085614 1.407748 0.000000 9 C 4.309876 2.331075 1.489335 0.000000 10 C 3.908681 1.489421 2.328207 2.279515 0.000000 11 O 4.647210 2.505208 3.536825 3.405043 1.220054 12 O 5.288539 3.539268 2.501705 1.221037 3.409916 13 H 3.477250 3.376041 3.882999 3.932940 3.081096 14 H 3.986757 3.857109 3.390468 3.082190 3.867832 15 H 2.209629 2.578404 3.678538 4.490542 3.001816 16 H 3.509231 3.656601 2.549498 2.908867 4.424791 17 H 2.168511 4.203728 3.791696 4.821058 5.345400 18 H 2.177203 3.283762 2.718226 4.023028 4.656228 19 H 1.122732 2.723265 3.234027 4.623798 4.056113 20 H 1.126197 3.804092 4.187293 5.347412 4.861346 21 H 2.691855 1.093161 2.236464 3.349428 2.247469 22 H 3.329279 2.233301 1.092983 2.250888 3.347390 23 O 4.682395 2.363479 2.358216 1.404824 1.414261 11 12 13 14 15 11 O 0.000000 12 O 4.440076 0.000000 13 H 3.298804 4.747856 0.000000 14 H 4.655557 3.326009 2.509147 0.000000 15 H 3.167593 5.633722 2.506558 4.306571 0.000000 16 H 5.564388 3.047999 4.305877 2.505881 4.887115 17 H 6.291514 5.398232 4.492443 3.813895 4.208170 18 H 5.718873 4.683754 4.937106 4.311000 4.181473 19 H 4.754188 5.668830 4.310327 4.925859 2.497756 20 H 5.465158 6.282707 3.832642 4.515479 2.588343 21 H 2.930580 4.535514 4.044850 4.816599 2.494666 22 H 4.534586 2.928321 4.836061 4.084866 4.402486 23 O 2.237250 2.233643 3.482880 3.426187 4.161633 16 17 18 19 20 16 H 0.000000 17 H 2.605351 0.000000 18 H 2.494190 1.802014 0.000000 19 H 4.162323 2.905923 2.286987 0.000000 20 H 4.225961 2.259363 2.893821 1.799518 0.000000 21 H 4.414978 4.457539 3.394376 2.257202 3.686747 22 H 2.505911 3.670274 2.226126 3.297183 4.402419 23 O 4.057327 5.633042 4.974740 4.983068 5.665016 21 22 23 21 H 0.000000 22 H 2.699291 0.000000 23 O 3.344606 3.341398 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861644 0.737395 1.423516 2 6 0 0.834699 -0.659548 1.451965 3 6 0 1.328049 1.361742 0.269168 4 6 0 1.272884 -1.349906 0.322906 5 6 0 2.388745 -0.794746 -0.494495 6 6 0 2.409822 0.726211 -0.535657 7 6 0 -0.280397 0.704314 -1.034964 8 6 0 -0.279566 -0.703426 -1.029968 9 6 0 -1.463918 -1.139623 -0.239296 10 6 0 -1.466083 1.139882 -0.245785 11 8 0 -1.951489 2.217185 0.058077 12 8 0 -1.939013 -2.222870 0.063674 13 1 0 0.373169 1.319444 2.219589 14 1 0 0.323973 -1.188697 2.270870 15 1 0 1.206351 2.450364 0.143617 16 1 0 1.096589 -2.434595 0.238570 17 1 0 3.353211 -1.164003 -0.046220 18 1 0 2.343162 -1.205401 -1.537977 19 1 0 2.356957 1.080713 -1.599640 20 1 0 3.393634 1.093489 -0.128789 21 1 0 0.126499 1.349984 -1.817617 22 1 0 0.137990 -1.349259 -1.806600 23 8 0 -2.152849 -0.005041 0.220732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562285 0.8590849 0.6519704 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6409122335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.004229 -0.000890 0.013044 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513983419246E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502060 0.000188179 0.000877991 2 6 -0.000505030 -0.000185079 0.001345392 3 6 0.000058605 0.000193138 -0.000591832 4 6 0.000178026 -0.000229443 -0.001003609 5 6 -0.000234186 -0.000359361 0.000249249 6 6 0.000554812 0.001129996 0.000461999 7 6 0.001032129 0.000103280 0.000521302 8 6 0.000157638 -0.000033478 -0.000614957 9 6 -0.001975324 -0.000406744 0.000538453 10 6 -0.000776455 -0.002681315 0.000303496 11 8 -0.000077019 -0.000097029 -0.000002337 12 8 0.000068623 -0.000086022 -0.000118553 13 1 0.000019672 -0.000008818 -0.000312323 14 1 -0.000037550 0.000025383 -0.000223964 15 1 -0.000130180 -0.000342643 0.000606449 16 1 -0.000192540 -0.000117064 -0.000151169 17 1 -0.000207988 -0.000079936 -0.000071776 18 1 -0.000177677 0.000058237 -0.000133762 19 1 0.000152201 -0.000112274 0.000143724 20 1 0.000003421 -0.000170121 -0.000091018 21 1 -0.000261411 -0.000151409 -0.000743635 22 1 -0.000043790 -0.000113722 -0.000512494 23 8 0.002896082 0.003476246 -0.000476626 ------------------------------------------------------------------- Cartesian Forces: Max 0.003476246 RMS 0.000791874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003031023 RMS 0.000364291 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05527 0.00118 0.00215 0.00894 0.00963 Eigenvalues --- 0.01031 0.01127 0.01357 0.01491 0.01790 Eigenvalues --- 0.01934 0.02213 0.02412 0.02569 0.02657 Eigenvalues --- 0.02895 0.03424 0.03677 0.03914 0.03962 Eigenvalues --- 0.04261 0.04490 0.04918 0.05106 0.05522 Eigenvalues --- 0.06123 0.06698 0.06927 0.07703 0.08042 Eigenvalues --- 0.08491 0.08806 0.09031 0.09589 0.09673 Eigenvalues --- 0.12085 0.12970 0.15741 0.16571 0.26192 Eigenvalues --- 0.27238 0.29174 0.32836 0.32926 0.33130 Eigenvalues --- 0.33301 0.33925 0.34222 0.35047 0.35189 Eigenvalues --- 0.35532 0.35888 0.36538 0.41168 0.46227 Eigenvalues --- 0.49362 0.50327 0.51089 0.54275 0.64248 Eigenvalues --- 1.07430 1.24764 1.28259 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D17 D67 1 0.55903 0.55097 -0.14699 -0.14452 0.14320 D5 D11 D35 D19 D76 1 0.14107 -0.13883 0.13080 -0.12636 0.11765 RFO step: Lambda0=2.080478739D-07 Lambda=-4.57145826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04110188 RMS(Int)= 0.00059488 Iteration 2 RMS(Cart)= 0.00077711 RMS(Int)= 0.00024081 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00024081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64088 0.00019 0.00000 -0.00123 -0.00123 2.63964 R2 2.63199 -0.00027 0.00000 -0.00014 0.00000 2.63199 R3 2.07966 0.00006 0.00000 0.00101 0.00101 2.08067 R4 2.63437 -0.00078 0.00000 -0.00279 -0.00294 2.63143 R5 2.07994 -0.00001 0.00000 -0.00001 -0.00001 2.07993 R6 2.81682 -0.00011 0.00000 -0.00003 -0.00011 2.81671 R7 4.10557 -0.00097 0.00000 -0.03280 -0.03277 4.07280 R8 2.08357 -0.00023 0.00000 -0.00041 -0.00041 2.08316 R9 2.81657 0.00021 0.00000 -0.00024 -0.00019 2.81639 R10 4.07862 -0.00007 0.00000 -0.01291 -0.01291 4.06571 R11 2.08277 0.00019 0.00000 0.00128 0.00128 2.08405 R12 2.87552 0.00089 0.00000 0.01095 0.01092 2.88644 R13 2.12751 0.00015 0.00000 0.00105 0.00105 2.12857 R14 2.12085 0.00006 0.00000 0.00029 0.00029 2.12114 R15 2.12166 -0.00003 0.00000 -0.00083 -0.00083 2.12083 R16 2.12820 0.00001 0.00000 -0.00109 -0.00109 2.12711 R17 2.66026 0.00025 0.00000 0.00352 0.00359 2.66385 R18 2.81460 -0.00009 0.00000 0.00039 0.00034 2.81494 R19 2.06578 -0.00025 0.00000 -0.00178 -0.00178 2.06399 R20 2.81444 0.00008 0.00000 0.00023 0.00030 2.81473 R21 2.06544 -0.00006 0.00000 0.00027 0.00027 2.06571 R22 2.30742 0.00004 0.00000 -0.00249 -0.00249 2.30494 R23 2.65473 0.00207 0.00000 0.02295 0.02295 2.67769 R24 2.30557 -0.00010 0.00000 0.00300 0.00300 2.30857 R25 2.67257 -0.00303 0.00000 -0.03027 -0.03034 2.64223 A1 2.06170 0.00021 0.00000 0.00635 0.00620 2.06790 A2 2.10064 -0.00014 0.00000 -0.00442 -0.00438 2.09626 A3 2.10724 -0.00004 0.00000 -0.00319 -0.00314 2.10410 A4 2.06289 0.00007 0.00000 -0.00241 -0.00282 2.06008 A5 2.09979 -0.00004 0.00000 -0.00059 -0.00044 2.09935 A6 2.10640 0.00001 0.00000 0.00412 0.00433 2.11073 A7 2.09370 0.00001 0.00000 0.00617 0.00631 2.10001 A8 1.68498 -0.00025 0.00000 0.00650 0.00629 1.69128 A9 2.09441 0.00016 0.00000 -0.00282 -0.00292 2.09149 A10 1.65506 0.00020 0.00000 -0.01426 -0.01458 1.64048 A11 2.02593 -0.00006 0.00000 -0.00154 -0.00153 2.02441 A12 1.72006 -0.00026 0.00000 0.00293 0.00334 1.72339 A13 2.08868 0.00020 0.00000 0.00409 0.00428 2.09296 A14 1.70444 -0.00044 0.00000 -0.03739 -0.03763 1.66681 A15 2.09332 -0.00008 0.00000 0.00119 0.00141 2.09473 A16 1.65407 -0.00006 0.00000 0.02160 0.02137 1.67545 A17 2.03126 -0.00005 0.00000 -0.00629 -0.00667 2.02459 A18 1.70295 0.00031 0.00000 0.01975 0.02018 1.72312 A19 1.97959 -0.00016 0.00000 0.00611 0.00592 1.98551 A20 1.87636 -0.00002 0.00000 -0.00289 -0.00286 1.87349 A21 1.92112 0.00012 0.00000 0.00136 0.00144 1.92257 A22 1.90365 0.00013 0.00000 0.00192 0.00216 1.90580 A23 1.91893 0.00006 0.00000 -0.00311 -0.00324 1.91569 A24 1.85979 -0.00012 0.00000 -0.00399 -0.00402 1.85577 A25 1.98396 -0.00007 0.00000 -0.00808 -0.00838 1.97557 A26 1.92078 -0.00011 0.00000 -0.00187 -0.00180 1.91898 A27 1.87535 0.00004 0.00000 0.00517 0.00526 1.88061 A28 1.91834 0.00017 0.00000 0.00094 0.00083 1.91917 A29 1.90530 -0.00012 0.00000 -0.00017 0.00010 1.90540 A30 1.85514 0.00009 0.00000 0.00500 0.00495 1.86009 A31 1.87552 -0.00009 0.00000 0.00044 -0.00042 1.87510 A32 1.75464 0.00002 0.00000 -0.02179 -0.02164 1.73300 A33 1.54626 -0.00024 0.00000 0.01022 0.01070 1.55695 A34 1.86610 0.00018 0.00000 0.00217 0.00236 1.86845 A35 2.20553 -0.00003 0.00000 0.00093 0.00086 2.20639 A36 2.09779 0.00001 0.00000 0.00117 0.00109 2.09888 A37 1.87777 0.00019 0.00000 0.00565 0.00450 1.88228 A38 1.72288 0.00035 0.00000 0.04409 0.04460 1.76748 A39 1.56441 -0.00036 0.00000 -0.03675 -0.03644 1.52797 A40 1.86951 -0.00043 0.00000 -0.00433 -0.00454 1.86497 A41 2.20011 0.00016 0.00000 0.00135 0.00134 2.20145 A42 2.10362 0.00023 0.00000 -0.00001 0.00026 2.10388 A43 2.34756 0.00034 0.00000 0.01272 0.01267 2.36022 A44 1.90423 -0.00054 0.00000 -0.00542 -0.00531 1.89892 A45 2.03133 0.00020 0.00000 -0.00728 -0.00734 2.02400 A46 2.35592 -0.00019 0.00000 -0.01111 -0.01107 2.34485 A47 1.90139 0.00055 0.00000 0.00505 0.00497 1.90637 A48 2.02582 -0.00036 0.00000 0.00604 0.00608 2.03190 A49 1.88353 0.00023 0.00000 0.00250 0.00247 1.88600 D1 -0.00261 0.00010 0.00000 0.02971 0.02978 0.02717 D2 -2.96578 -0.00011 0.00000 0.02228 0.02251 -2.94327 D3 2.96379 0.00026 0.00000 0.02139 0.02127 2.98505 D4 0.00062 0.00004 0.00000 0.01395 0.01399 0.01461 D5 -0.58587 0.00014 0.00000 -0.00559 -0.00559 -0.59146 D6 1.14956 0.00023 0.00000 -0.01710 -0.01758 1.13198 D7 2.96175 -0.00019 0.00000 -0.01031 -0.01049 2.95126 D8 2.73161 0.00000 0.00000 0.00290 0.00309 2.73470 D9 -1.81615 0.00009 0.00000 -0.00862 -0.00890 -1.82505 D10 -0.00396 -0.00034 0.00000 -0.00183 -0.00181 -0.00577 D11 0.60046 -0.00026 0.00000 -0.02791 -0.02785 0.57261 D12 -1.14441 0.00002 0.00000 -0.03175 -0.03120 -1.17561 D13 -2.94816 -0.00006 0.00000 -0.03217 -0.03208 -2.98024 D14 -2.72026 -0.00005 0.00000 -0.02095 -0.02104 -2.74130 D15 1.81806 0.00023 0.00000 -0.02479 -0.02440 1.79366 D16 0.01431 0.00016 0.00000 -0.02522 -0.02527 -0.01097 D17 0.55197 -0.00030 0.00000 -0.02705 -0.02697 0.52500 D18 2.71221 -0.00022 0.00000 -0.03317 -0.03333 2.67888 D19 -1.55815 -0.00014 0.00000 -0.02537 -0.02548 -1.58363 D20 -1.20049 -0.00014 0.00000 -0.02725 -0.02669 -1.22718 D21 0.95975 -0.00005 0.00000 -0.03337 -0.03305 0.92670 D22 2.97258 0.00002 0.00000 -0.02557 -0.02520 2.94738 D23 -2.98029 0.00006 0.00000 -0.02288 -0.02266 -3.00295 D24 -0.82005 0.00015 0.00000 -0.02900 -0.02902 -0.84907 D25 1.19278 0.00023 0.00000 -0.02120 -0.02117 1.17161 D26 -1.03333 0.00010 0.00000 0.06132 0.06121 -0.97211 D27 0.91519 0.00028 0.00000 0.05487 0.05486 0.97005 D28 3.01786 0.00024 0.00000 0.05636 0.05628 3.07413 D29 1.07749 0.00011 0.00000 0.06607 0.06597 1.14346 D30 3.02600 0.00029 0.00000 0.05962 0.05962 3.08562 D31 -1.15451 0.00025 0.00000 0.06111 0.06104 -1.09348 D32 3.12494 0.00005 0.00000 0.06196 0.06188 -3.09636 D33 -1.20973 0.00023 0.00000 0.05551 0.05553 -1.15420 D34 0.89294 0.00019 0.00000 0.05700 0.05695 0.94989 D35 -0.58315 0.00024 0.00000 -0.00430 -0.00440 -0.58755 D36 1.52286 0.00029 0.00000 -0.00007 0.00003 1.52288 D37 -2.74125 0.00019 0.00000 -0.00571 -0.00558 -2.74683 D38 1.19048 -0.00026 0.00000 -0.03422 -0.03472 1.15576 D39 -2.98670 -0.00022 0.00000 -0.03000 -0.03030 -3.01700 D40 -0.96762 -0.00031 0.00000 -0.03563 -0.03590 -1.00352 D41 2.95142 0.00005 0.00000 -0.00177 -0.00204 2.94937 D42 -1.22576 0.00010 0.00000 0.00245 0.00238 -1.22338 D43 0.79332 0.00000 0.00000 -0.00318 -0.00322 0.79010 D44 0.97164 0.00006 0.00000 0.07011 0.07001 1.04165 D45 -0.96841 0.00034 0.00000 0.05560 0.05513 -0.91327 D46 -3.07780 0.00013 0.00000 0.05832 0.05840 -3.01940 D47 -1.13720 -0.00006 0.00000 0.06810 0.06828 -1.06892 D48 -3.07724 0.00022 0.00000 0.05359 0.05340 -3.02384 D49 1.09655 0.00002 0.00000 0.05631 0.05668 1.15322 D50 3.09616 -0.00005 0.00000 0.06714 0.06698 -3.12005 D51 1.15611 0.00023 0.00000 0.05262 0.05210 1.20821 D52 -0.95328 0.00002 0.00000 0.05535 0.05537 -0.89791 D53 0.01921 -0.00002 0.00000 0.02741 0.02738 0.04660 D54 -2.14236 0.00004 0.00000 0.03504 0.03517 -2.10718 D55 2.11245 -0.00010 0.00000 0.02858 0.02867 2.14112 D56 -2.07131 0.00002 0.00000 0.02578 0.02566 -2.04566 D57 2.05031 0.00008 0.00000 0.03341 0.03345 2.08375 D58 0.02192 -0.00006 0.00000 0.02696 0.02695 0.04887 D59 2.17851 0.00006 0.00000 0.03125 0.03110 2.20960 D60 0.01694 0.00012 0.00000 0.03888 0.03888 0.05582 D61 -2.01144 -0.00002 0.00000 0.03243 0.03238 -1.97906 D62 0.03404 0.00003 0.00000 -0.06803 -0.06832 -0.03428 D63 1.87191 0.00032 0.00000 -0.01794 -0.01804 1.85387 D64 -1.76114 0.00027 0.00000 -0.02441 -0.02429 -1.78543 D65 -1.83724 -0.00003 0.00000 -0.04456 -0.04476 -1.88200 D66 0.00062 0.00026 0.00000 0.00553 0.00553 0.00614 D67 2.65076 0.00021 0.00000 -0.00094 -0.00073 2.65003 D68 1.80586 -0.00038 0.00000 -0.05367 -0.05402 1.75184 D69 -2.63946 -0.00009 0.00000 -0.00357 -0.00374 -2.64320 D70 0.01068 -0.00013 0.00000 -0.01004 -0.00999 0.00069 D71 1.20092 -0.00010 0.00000 0.00688 0.00740 1.20832 D72 -1.95336 -0.00012 0.00000 0.00541 0.00606 -1.94729 D73 -3.12648 -0.00013 0.00000 -0.00074 -0.00097 -3.12745 D74 0.00243 -0.00015 0.00000 -0.00220 -0.00230 0.00012 D75 -0.44929 0.00017 0.00000 0.00758 0.00750 -0.44178 D76 2.67962 0.00015 0.00000 0.00612 0.00617 2.68579 D77 -1.21194 0.00020 0.00000 0.01715 0.01664 -1.19530 D78 1.94316 -0.00006 0.00000 0.01504 0.01446 1.95761 D79 3.12460 -0.00002 0.00000 -0.00499 -0.00476 3.11984 D80 -0.00349 -0.00028 0.00000 -0.00711 -0.00694 -0.01044 D81 0.44184 0.00003 0.00000 0.00049 0.00060 0.44244 D82 -2.68626 -0.00023 0.00000 -0.00162 -0.00158 -2.68784 D83 0.00500 0.00019 0.00000 0.00571 0.00553 0.01053 D84 -3.12584 -0.00002 0.00000 0.00386 0.00365 -3.12219 D85 -0.00462 -0.00003 0.00000 -0.00226 -0.00209 -0.00670 D86 3.12699 -0.00004 0.00000 -0.00356 -0.00329 3.12369 Item Value Threshold Converged? Maximum Force 0.003031 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.192352 0.001800 NO RMS Displacement 0.041090 0.001200 NO Predicted change in Energy=-2.540624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111459 -0.273321 -1.159413 2 6 0 0.110685 -1.247755 -1.149885 3 6 0 0.778575 1.024406 -0.778685 4 6 0 -1.177384 -0.859511 -0.790458 5 6 0 -1.662744 0.508624 -1.127840 6 6 0 -0.571207 1.576315 -1.087219 7 6 0 0.292021 0.575846 1.272432 8 6 0 -0.697584 -0.427987 1.261966 9 6 0 -0.032675 -1.694281 1.677883 10 6 0 1.567714 -0.072591 1.686013 11 8 0 2.708392 0.325388 1.867332 12 8 0 -0.396224 -2.844510 1.858228 13 1 0 2.164829 -0.564755 -1.292732 14 1 0 0.370594 -2.311428 -1.261597 15 1 0 1.575214 1.765966 -0.603607 16 1 0 -1.956922 -1.621521 -0.623430 17 1 0 -2.098581 0.463881 -2.165529 18 1 0 -2.504187 0.799945 -0.444455 19 1 0 -0.839798 2.370611 -0.341232 20 1 0 -0.513300 2.084093 -2.090130 21 1 0 0.132860 1.641410 1.451820 22 1 0 -1.767281 -0.280399 1.431940 23 8 0 1.339462 -1.432753 1.915891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396840 0.000000 3 C 1.392789 2.397202 0.000000 4 C 2.391349 1.392495 2.715705 0.000000 5 C 2.882471 2.496077 2.519520 1.490367 0.000000 6 C 2.501546 2.905903 1.490539 2.527601 1.527439 7 C 2.703042 3.037436 2.155231 2.911170 3.096277 8 C 3.026489 2.672516 2.907361 2.151479 2.742253 9 C 3.373192 2.866393 3.752881 2.846033 3.921989 10 C 2.888756 3.397978 2.810850 3.779909 4.323360 11 O 3.474167 4.280941 3.348764 4.854594 5.302025 12 O 4.241495 3.443156 4.827212 3.400877 4.665210 13 H 1.101043 2.169424 2.170570 3.392572 3.978649 14 H 2.170991 1.100651 3.395208 2.173999 3.479230 15 H 2.163950 3.394964 1.102360 3.808522 3.512849 16 H 3.394096 2.166069 3.808934 1.102832 2.208730 17 H 3.443849 2.973565 3.242770 2.119149 1.126390 18 H 3.838745 3.395329 3.307359 2.152654 1.122457 19 H 3.386326 3.827520 2.150062 3.278636 2.182427 20 H 3.010560 3.517758 2.124091 3.285568 2.174701 21 H 3.382660 3.888011 2.402664 3.605434 3.340965 22 H 3.873281 3.335919 3.615351 2.371160 2.680664 23 O 3.294505 3.308035 3.689575 3.739979 4.695369 6 7 8 9 10 6 C 0.000000 7 C 2.704450 0.000000 8 C 3.090610 1.409649 0.000000 9 C 4.316550 2.328797 1.489494 0.000000 10 C 3.871006 1.489601 2.331887 2.278419 0.000000 11 O 4.588023 2.501096 3.540440 3.410045 1.221643 12 O 5.315070 3.537750 2.507176 1.219720 3.401506 13 H 3.480274 3.374676 3.839088 3.863859 3.077611 14 H 4.003991 3.842372 3.325165 3.030518 3.890230 15 H 2.208386 2.565637 3.668707 4.445652 2.936445 16 H 3.515888 3.671574 2.562259 3.000676 4.489517 17 H 2.175577 4.188925 3.808667 4.868003 5.344521 18 H 2.179979 3.288876 2.771914 4.102908 4.677670 19 H 1.122294 2.665728 3.228408 4.609948 3.984353 20 H 1.125621 3.772290 4.192977 5.357708 4.820908 21 H 2.635653 1.092217 2.237875 3.347438 2.247543 22 H 3.350245 2.235916 1.093126 2.251312 3.351108 23 O 4.660881 2.354919 2.363626 1.416971 1.398207 11 12 13 14 15 11 O 0.000000 12 O 4.437001 0.000000 13 H 3.327734 4.656696 0.000000 14 H 4.712568 3.256607 2.504219 0.000000 15 H 3.076507 5.586026 2.500959 4.302232 0.000000 16 H 5.635557 3.176492 4.307383 2.510091 4.894022 17 H 6.276157 5.480337 4.471749 3.823122 4.199024 18 H 5.721936 4.798741 4.937782 4.314247 4.195241 19 H 4.652993 5.677312 4.306914 4.922764 2.503342 20 H 5.397577 6.316198 3.850274 4.559422 2.583185 21 H 2.921973 4.535259 4.065541 4.800424 2.514097 22 H 4.537421 2.938739 4.792304 3.993836 4.416258 23 O 2.228764 2.238077 3.424896 3.436161 4.078634 16 17 18 19 20 16 H 0.000000 17 H 2.597507 0.000000 18 H 2.488982 1.799875 0.000000 19 H 4.155084 2.923733 2.290816 0.000000 20 H 4.238730 2.268014 2.884599 1.802037 0.000000 21 H 4.395517 4.410343 3.355286 2.166295 3.627520 22 H 2.461528 3.688564 2.287145 3.321478 4.423603 23 O 4.165324 5.663511 5.032873 4.930452 5.643504 21 22 23 21 H 0.000000 22 H 2.702642 0.000000 23 O 3.334926 3.348728 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830896 0.653858 1.449640 2 6 0 0.835319 -0.742470 1.412101 3 6 0 1.282346 1.349808 0.330843 4 6 0 1.323610 -1.364812 0.266106 5 6 0 2.425907 -0.731221 -0.511517 6 6 0 2.384280 0.795641 -0.506025 7 6 0 -0.269599 0.705424 -1.018696 8 6 0 -0.268358 -0.704221 -1.021574 9 6 0 -1.466081 -1.138732 -0.250050 10 6 0 -1.462139 1.139655 -0.238822 11 8 0 -1.938850 2.224165 0.059503 12 8 0 -1.962512 -2.212753 0.046182 13 1 0 0.320578 1.182701 2.269516 14 1 0 0.317913 -1.320347 2.192986 15 1 0 1.123548 2.438448 0.261249 16 1 0 1.203594 -2.453307 0.135675 17 1 0 3.397777 -1.076822 -0.058989 18 1 0 2.418890 -1.107252 -1.569089 19 1 0 2.297705 1.180323 -1.556771 20 1 0 3.356461 1.190469 -0.098597 21 1 0 0.151030 1.355770 -1.788800 22 1 0 0.155824 -1.346854 -1.797472 23 8 0 -2.153689 0.010999 0.211597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610204 0.8600555 0.6511781 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8832845247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012554 0.002027 -0.003062 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511526036203E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001248288 -0.001885117 0.000462571 2 6 0.001813989 0.000813403 -0.001521294 3 6 -0.001008936 0.001264595 0.000498397 4 6 -0.000849089 -0.000161540 0.000625661 5 6 0.000975919 0.002522740 0.000072985 6 6 -0.002009831 -0.003335466 -0.000943466 7 6 0.001250869 0.000049983 -0.001410564 8 6 -0.001221784 0.000031773 0.000347359 9 6 0.003719968 0.001290572 0.000298774 10 6 0.001382795 0.006412253 0.000136512 11 8 0.000189289 0.000256413 -0.000220860 12 8 0.000014009 0.000236973 -0.000076113 13 1 -0.000009581 0.000190449 -0.000296232 14 1 -0.000326742 0.000049842 -0.000614532 15 1 0.000275475 0.000023991 0.000368920 16 1 0.000323471 0.000007356 0.000432231 17 1 0.000409545 0.000225433 0.000093293 18 1 0.000318123 -0.000197077 0.000299885 19 1 -0.000406787 0.000290089 -0.000522662 20 1 -0.000183119 -0.000215801 0.000041332 21 1 -0.000448437 0.000302595 0.000442272 22 1 0.000052787 0.000215864 0.001079757 23 8 -0.005510221 -0.008389325 0.000405775 ------------------------------------------------------------------- Cartesian Forces: Max 0.008389325 RMS 0.001735337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007046475 RMS 0.000787420 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05684 -0.00082 0.00266 0.00915 0.00987 Eigenvalues --- 0.01075 0.01087 0.01354 0.01514 0.01806 Eigenvalues --- 0.01933 0.02227 0.02509 0.02586 0.02663 Eigenvalues --- 0.02874 0.03436 0.03671 0.03906 0.03988 Eigenvalues --- 0.04318 0.04490 0.04925 0.05105 0.05524 Eigenvalues --- 0.06159 0.06663 0.06925 0.07733 0.08065 Eigenvalues --- 0.08488 0.08815 0.09288 0.09647 0.09734 Eigenvalues --- 0.12231 0.13112 0.15744 0.16567 0.26240 Eigenvalues --- 0.27852 0.29200 0.32836 0.32926 0.33127 Eigenvalues --- 0.33301 0.33926 0.34228 0.35043 0.35190 Eigenvalues --- 0.35530 0.35890 0.36561 0.41173 0.46261 Eigenvalues --- 0.49362 0.50333 0.51087 0.54284 0.64252 Eigenvalues --- 1.07417 1.24777 1.28262 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D67 D5 1 0.56036 0.54871 -0.14536 0.14529 0.13937 D35 D11 D17 D76 D36 1 0.13852 -0.13659 -0.13325 0.11857 0.11732 RFO step: Lambda0=2.347123352D-05 Lambda=-8.28238099D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06344165 RMS(Int)= 0.00236238 Iteration 2 RMS(Cart)= 0.00278855 RMS(Int)= 0.00063692 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00063691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63964 -0.00072 0.00000 0.00252 0.00201 2.64166 R2 2.63199 0.00122 0.00000 -0.00109 -0.00145 2.63054 R3 2.08067 -0.00002 0.00000 -0.00103 -0.00103 2.07964 R4 2.63143 0.00163 0.00000 0.00063 0.00052 2.63195 R5 2.07993 -0.00006 0.00000 0.00051 0.00051 2.08044 R6 2.81671 0.00052 0.00000 -0.00066 -0.00062 2.81609 R7 4.07280 0.00030 0.00000 -0.00297 -0.00293 4.06986 R8 2.08316 0.00027 0.00000 -0.00082 -0.00082 2.08234 R9 2.81639 0.00009 0.00000 -0.00003 0.00024 2.81662 R10 4.06571 0.00052 0.00000 -0.00592 -0.00588 4.05983 R11 2.08405 -0.00017 0.00000 -0.00089 -0.00089 2.08316 R12 2.88644 -0.00320 0.00000 0.00781 0.00817 2.89461 R13 2.12857 -0.00025 0.00000 -0.00151 -0.00151 2.12706 R14 2.12114 -0.00011 0.00000 -0.00059 -0.00059 2.12054 R15 2.12083 -0.00004 0.00000 -0.00292 -0.00292 2.11790 R16 2.12711 -0.00014 0.00000 0.00355 0.00355 2.13066 R17 2.66385 0.00044 0.00000 0.00141 0.00125 2.66510 R18 2.81494 0.00014 0.00000 0.00493 0.00483 2.81976 R19 2.06399 0.00043 0.00000 0.00015 0.00015 2.06415 R20 2.81473 -0.00004 0.00000 -0.00463 -0.00470 2.81003 R21 2.06571 0.00015 0.00000 -0.00071 -0.00071 2.06500 R22 2.30494 -0.00024 0.00000 -0.00186 -0.00186 2.30308 R23 2.67769 -0.00403 0.00000 0.01887 0.01913 2.69681 R24 2.30857 0.00023 0.00000 0.00180 0.00180 2.31037 R25 2.64223 0.00705 0.00000 -0.02109 -0.02086 2.62137 A1 2.06790 -0.00059 0.00000 -0.00613 -0.00695 2.06095 A2 2.09626 0.00042 0.00000 0.00314 0.00339 2.09965 A3 2.10410 0.00022 0.00000 0.00729 0.00755 2.11165 A4 2.06008 -0.00002 0.00000 0.00841 0.00783 2.06791 A5 2.09935 0.00020 0.00000 -0.00264 -0.00252 2.09683 A6 2.11073 -0.00019 0.00000 -0.00151 -0.00141 2.10932 A7 2.10001 -0.00023 0.00000 -0.02117 -0.02153 2.07848 A8 1.69128 0.00051 0.00000 -0.02025 -0.01955 1.67172 A9 2.09149 -0.00033 0.00000 0.01418 0.01368 2.10517 A10 1.64048 -0.00014 0.00000 0.05003 0.04878 1.68926 A11 2.02441 0.00048 0.00000 0.00283 0.00376 2.02817 A12 1.72339 -0.00018 0.00000 -0.01869 -0.01809 1.70530 A13 2.09296 -0.00034 0.00000 0.00849 0.00817 2.10113 A14 1.66681 0.00066 0.00000 0.02884 0.02929 1.69610 A15 2.09473 0.00012 0.00000 -0.00291 -0.00318 2.09155 A16 1.67545 -0.00009 0.00000 -0.03577 -0.03705 1.63840 A17 2.02459 0.00011 0.00000 0.01376 0.01305 2.03764 A18 1.72312 -0.00032 0.00000 -0.04317 -0.04226 1.68086 A19 1.98551 0.00025 0.00000 -0.00750 -0.01016 1.97535 A20 1.87349 -0.00003 0.00000 0.00955 0.01024 1.88373 A21 1.92257 -0.00012 0.00000 0.00029 0.00119 1.92376 A22 1.90580 -0.00030 0.00000 -0.00699 -0.00571 1.90009 A23 1.91569 -0.00003 0.00000 0.00390 0.00425 1.91994 A24 1.85577 0.00024 0.00000 0.00129 0.00088 1.85665 A25 1.97557 0.00060 0.00000 0.01028 0.00694 1.98252 A26 1.91898 0.00010 0.00000 0.01406 0.01484 1.93382 A27 1.88061 -0.00001 0.00000 -0.02286 -0.02191 1.85869 A28 1.91917 -0.00052 0.00000 0.00918 0.00959 1.92876 A29 1.90540 -0.00016 0.00000 -0.01326 -0.01209 1.89331 A30 1.86009 -0.00003 0.00000 0.00113 0.00080 1.86090 A31 1.87510 0.00009 0.00000 0.01571 0.01432 1.88943 A32 1.73300 0.00028 0.00000 0.02565 0.02622 1.75922 A33 1.55695 0.00016 0.00000 -0.02443 -0.02378 1.53318 A34 1.86845 -0.00022 0.00000 -0.00569 -0.00549 1.86296 A35 2.20639 -0.00039 0.00000 0.00779 0.00742 2.21381 A36 2.09888 0.00038 0.00000 -0.00871 -0.00855 2.09034 A37 1.88228 -0.00047 0.00000 -0.01181 -0.01323 1.86905 A38 1.76748 -0.00032 0.00000 -0.03043 -0.02971 1.73777 A39 1.52797 0.00060 0.00000 0.02826 0.02880 1.55677 A40 1.86497 0.00066 0.00000 0.00486 0.00500 1.86997 A41 2.20145 -0.00023 0.00000 -0.00878 -0.00913 2.19232 A42 2.10388 -0.00042 0.00000 0.00889 0.00913 2.11302 A43 2.36022 -0.00073 0.00000 0.01097 0.01105 2.37128 A44 1.89892 0.00130 0.00000 -0.00652 -0.00675 1.89217 A45 2.02400 -0.00057 0.00000 -0.00434 -0.00426 2.01974 A46 2.34485 0.00036 0.00000 -0.00975 -0.00963 2.33521 A47 1.90637 -0.00126 0.00000 0.00667 0.00642 1.91279 A48 2.03190 0.00090 0.00000 0.00306 0.00318 2.03508 A49 1.88600 -0.00048 0.00000 0.00064 0.00078 1.88678 D1 0.02717 -0.00043 0.00000 -0.03301 -0.03300 -0.00583 D2 -2.94327 -0.00036 0.00000 -0.06056 -0.06059 -3.00385 D3 2.98505 -0.00008 0.00000 -0.00605 -0.00609 2.97897 D4 0.01461 -0.00001 0.00000 -0.03361 -0.03367 -0.01906 D5 -0.59146 0.00009 0.00000 -0.02050 -0.01990 -0.61136 D6 1.13198 0.00019 0.00000 0.02157 0.02093 1.15291 D7 2.95126 0.00021 0.00000 -0.00933 -0.00927 2.94198 D8 2.73470 -0.00028 0.00000 -0.04711 -0.04654 2.68815 D9 -1.82505 -0.00019 0.00000 -0.00505 -0.00571 -1.83076 D10 -0.00577 -0.00017 0.00000 -0.03595 -0.03592 -0.04169 D11 0.57261 0.00047 0.00000 0.00516 0.00468 0.57729 D12 -1.17561 0.00024 0.00000 0.02799 0.02872 -1.14690 D13 -2.98024 0.00019 0.00000 0.06178 0.06131 -2.91893 D14 -2.74130 0.00044 0.00000 0.03280 0.03236 -2.70894 D15 1.79366 0.00022 0.00000 0.05563 0.05640 1.85006 D16 -0.01097 0.00016 0.00000 0.08942 0.08899 0.07803 D17 0.52500 0.00056 0.00000 0.11052 0.11064 0.63564 D18 2.67888 0.00039 0.00000 0.14043 0.13997 2.81885 D19 -1.58363 0.00040 0.00000 0.13648 0.13637 -1.44725 D20 -1.22718 0.00009 0.00000 0.10763 0.10868 -1.11850 D21 0.92670 -0.00008 0.00000 0.13754 0.13801 1.06471 D22 2.94738 -0.00008 0.00000 0.13360 0.13441 3.08179 D23 -3.00295 0.00028 0.00000 0.10255 0.10301 -2.89994 D24 -0.84907 0.00011 0.00000 0.13246 0.13234 -0.71673 D25 1.17161 0.00012 0.00000 0.12852 0.12874 1.30035 D26 -0.97211 -0.00044 0.00000 -0.06730 -0.06780 -1.03991 D27 0.97005 -0.00054 0.00000 -0.05854 -0.05836 0.91168 D28 3.07413 -0.00011 0.00000 -0.06977 -0.06966 3.00447 D29 1.14346 -0.00063 0.00000 -0.08281 -0.08419 1.05928 D30 3.08562 -0.00073 0.00000 -0.07405 -0.07475 3.01087 D31 -1.09348 -0.00029 0.00000 -0.08528 -0.08605 -1.17953 D32 -3.09636 -0.00019 0.00000 -0.07243 -0.07327 3.11356 D33 -1.15420 -0.00029 0.00000 -0.06366 -0.06384 -1.21803 D34 0.94989 0.00014 0.00000 -0.07489 -0.07513 0.87476 D35 -0.58755 -0.00022 0.00000 0.08818 0.08778 -0.49978 D36 1.52288 -0.00047 0.00000 0.08135 0.08131 1.60419 D37 -2.74683 -0.00027 0.00000 0.08833 0.08872 -2.65811 D38 1.15576 0.00043 0.00000 0.10219 0.10125 1.25700 D39 -3.01700 0.00018 0.00000 0.09536 0.09478 -2.92221 D40 -1.00352 0.00037 0.00000 0.10234 0.10219 -0.90134 D41 2.94937 0.00004 0.00000 0.03750 0.03649 2.98587 D42 -1.22338 -0.00021 0.00000 0.03067 0.03003 -1.19335 D43 0.79010 -0.00002 0.00000 0.03765 0.03743 0.82753 D44 1.04165 -0.00017 0.00000 -0.07365 -0.07294 0.96871 D45 -0.91327 -0.00061 0.00000 -0.06193 -0.06192 -0.97519 D46 -3.01940 -0.00028 0.00000 -0.07477 -0.07462 -3.09402 D47 -1.06892 0.00007 0.00000 -0.08124 -0.07945 -1.14837 D48 -3.02384 -0.00037 0.00000 -0.06952 -0.06843 -3.09227 D49 1.15322 -0.00004 0.00000 -0.08236 -0.08113 1.07209 D50 -3.12005 0.00004 0.00000 -0.07871 -0.07860 3.08454 D51 1.20821 -0.00039 0.00000 -0.06699 -0.06758 1.14063 D52 -0.89791 -0.00006 0.00000 -0.07983 -0.08028 -0.97819 D53 0.04660 -0.00022 0.00000 -0.13380 -0.13380 -0.08720 D54 -2.10718 -0.00039 0.00000 -0.16640 -0.16594 -2.27312 D55 2.14112 0.00004 0.00000 -0.16531 -0.16529 1.97583 D56 -2.04566 -0.00013 0.00000 -0.13611 -0.13620 -2.18185 D57 2.08375 -0.00030 0.00000 -0.16871 -0.16834 1.91541 D58 0.04887 0.00013 0.00000 -0.16762 -0.16769 -0.11882 D59 2.20960 -0.00022 0.00000 -0.13587 -0.13637 2.07323 D60 0.05582 -0.00039 0.00000 -0.16847 -0.16851 -0.11269 D61 -1.97906 0.00003 0.00000 -0.16738 -0.16786 -2.14692 D62 -0.03428 0.00010 0.00000 0.07267 0.07253 0.03825 D63 1.85387 -0.00017 0.00000 0.03531 0.03561 1.88948 D64 -1.78543 -0.00022 0.00000 0.04884 0.04935 -1.73608 D65 -1.88200 -0.00016 0.00000 0.03976 0.03932 -1.84268 D66 0.00614 -0.00043 0.00000 0.00240 0.00241 0.00856 D67 2.65003 -0.00048 0.00000 0.01593 0.01615 2.66618 D68 1.75184 0.00020 0.00000 0.05681 0.05618 1.80802 D69 -2.64320 -0.00007 0.00000 0.01945 0.01927 -2.62393 D70 0.00069 -0.00012 0.00000 0.03298 0.03300 0.03369 D71 1.20832 -0.00001 0.00000 -0.02429 -0.02351 1.18481 D72 -1.94729 0.00027 0.00000 -0.02662 -0.02569 -1.97298 D73 -3.12745 0.00013 0.00000 0.00123 0.00091 -3.12654 D74 0.00012 0.00040 0.00000 -0.00110 -0.00127 -0.00115 D75 -0.44178 -0.00045 0.00000 -0.00905 -0.00920 -0.45099 D76 2.68579 -0.00017 0.00000 -0.01138 -0.01138 2.67440 D77 -1.19530 -0.00025 0.00000 -0.01415 -0.01486 -1.21015 D78 1.95761 -0.00012 0.00000 -0.02670 -0.02756 1.93006 D79 3.11984 0.00017 0.00000 0.00970 0.01002 3.12986 D80 -0.01044 0.00029 0.00000 -0.00284 -0.00268 -0.01311 D81 0.44244 0.00017 0.00000 0.00307 0.00325 0.44568 D82 -2.68784 0.00030 0.00000 -0.00948 -0.00945 -2.69729 D83 0.01053 -0.00005 0.00000 0.00215 0.00187 0.01241 D84 -3.12219 0.00005 0.00000 -0.00780 -0.00806 -3.13025 D85 -0.00670 -0.00021 0.00000 -0.00069 -0.00041 -0.00712 D86 3.12369 0.00001 0.00000 -0.00268 -0.00230 3.12140 Item Value Threshold Converged? Maximum Force 0.007046 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.299350 0.001800 NO RMS Displacement 0.063295 0.001200 NO Predicted change in Energy=-5.939723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140880 -0.221870 -1.147184 2 6 0 0.155258 -1.213078 -1.161213 3 6 0 0.771025 1.064681 -0.765463 4 6 0 -1.140766 -0.866371 -0.787146 5 6 0 -1.672057 0.494594 -1.082231 6 6 0 -0.581731 1.569181 -1.134602 7 6 0 0.306164 0.560114 1.276019 8 6 0 -0.714543 -0.413068 1.269148 9 6 0 -0.095592 -1.700299 1.682821 10 6 0 1.561092 -0.136152 1.684548 11 8 0 2.713752 0.231345 1.860783 12 8 0 -0.485252 -2.841619 1.858526 13 1 0 2.199217 -0.489195 -1.287017 14 1 0 0.431750 -2.265205 -1.330362 15 1 0 1.535954 1.830230 -0.557956 16 1 0 -1.883242 -1.655895 -0.585710 17 1 0 -2.192105 0.454802 -2.079691 18 1 0 -2.454008 0.777526 -0.328766 19 1 0 -0.865682 2.447969 -0.499641 20 1 0 -0.504067 1.948164 -2.193655 21 1 0 0.190919 1.628753 1.470559 22 1 0 -1.777990 -0.220914 1.431206 23 8 0 1.294944 -1.478019 1.914319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397906 0.000000 3 C 1.392020 2.392483 0.000000 4 C 2.398107 1.392771 2.717421 0.000000 5 C 2.903472 2.502291 2.528634 1.490493 0.000000 6 C 2.485037 2.878337 1.490212 2.522926 1.531761 7 C 2.679583 3.017794 2.153679 2.895706 3.078797 8 C 3.052509 2.702448 2.920667 2.148370 2.696232 9 C 3.423966 2.896350 3.793447 2.808658 3.866304 10 C 2.864024 3.351790 2.840556 3.733969 4.301878 11 O 3.424500 4.214820 3.371321 4.803521 5.288284 12 O 4.306006 3.490161 4.870599 3.366138 4.602920 13 H 1.100496 2.172004 2.174001 3.398178 3.999567 14 H 2.170631 1.100923 3.394461 2.173621 3.479090 15 H 2.171265 3.395875 1.101926 3.806444 3.514274 16 H 3.393669 2.163971 3.805125 1.102359 2.217145 17 H 3.526505 3.022504 3.298376 2.126378 1.125593 18 H 3.819924 3.385814 3.267108 2.153395 1.122144 19 H 3.402006 3.857883 2.159388 3.338140 2.192106 20 H 2.917190 3.390294 2.108585 3.210180 2.170790 21 H 3.343623 3.873435 2.377918 3.618875 3.357638 22 H 3.894599 3.382673 3.602164 2.396613 2.615442 23 O 3.312771 3.290590 3.731093 3.688456 4.655492 6 7 8 9 10 6 C 0.000000 7 C 2.760012 0.000000 8 C 3.118488 1.410310 0.000000 9 C 4.343237 2.331601 1.487006 0.000000 10 C 3.930325 1.492155 2.329754 2.278413 0.000000 11 O 4.649983 2.499303 3.538150 3.413991 1.222594 12 O 5.331349 3.540825 2.509542 1.218736 3.396667 13 H 3.463208 3.354675 3.876824 3.943711 3.059744 14 H 3.970892 3.845962 3.391438 3.110704 3.859788 15 H 2.210262 2.547360 3.665438 4.488615 2.982635 16 H 3.520842 3.629081 2.520114 2.888580 4.396263 17 H 2.174474 4.184880 3.761796 4.816255 5.348383 18 H 2.186667 3.200180 2.645106 3.968403 4.583587 19 H 1.120747 2.844326 3.367046 4.750191 4.163844 20 H 1.127498 3.823845 4.196513 5.339026 4.863096 21 H 2.717978 1.092299 2.242646 3.348094 2.244561 22 H 3.349455 2.231095 1.092752 2.254407 3.349752 23 O 4.701410 2.353529 2.363980 1.427092 1.387169 11 12 13 14 15 11 O 0.000000 12 O 4.435847 0.000000 13 H 3.269949 4.757595 0.000000 14 H 4.650129 3.367811 2.505999 0.000000 15 H 3.129527 5.634788 2.520155 4.311435 0.000000 16 H 5.538895 3.055259 4.303427 2.506981 4.883107 17 H 6.296403 5.411958 4.561048 3.852862 4.255103 18 H 5.638988 4.664596 4.916841 4.311497 4.132858 19 H 4.826735 5.803915 4.317464 4.958573 2.480495 20 H 5.453465 6.273957 3.751059 4.401534 2.617461 21 H 2.910276 4.537836 4.015369 4.802715 2.442251 22 H 4.534845 2.953282 4.824819 4.085136 4.375635 23 O 2.222118 2.243126 3.470452 3.448583 4.136998 16 17 18 19 20 16 H 0.000000 17 H 2.604306 0.000000 18 H 2.512634 1.799577 0.000000 19 H 4.229011 2.868566 2.311355 0.000000 20 H 4.180532 2.256677 2.941168 1.802846 0.000000 21 H 4.395372 4.434099 3.310257 2.381011 3.743193 22 H 2.477539 3.599233 2.133397 3.418101 4.412187 23 O 4.047549 5.643352 4.916661 5.090078 5.643635 21 22 23 21 H 0.000000 22 H 2.701743 0.000000 23 O 3.326834 3.355091 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.856669 0.748837 1.403920 2 6 0 0.819177 -0.647786 1.450590 3 6 0 1.339256 1.353114 0.246475 4 6 0 1.258276 -1.361553 0.338142 5 6 0 2.363858 -0.831560 -0.509423 6 6 0 2.446790 0.697948 -0.505094 7 6 0 -0.262864 0.687819 -1.029819 8 6 0 -0.282069 -0.722294 -1.016175 9 6 0 -1.480970 -1.136792 -0.240279 10 6 0 -1.449950 1.141397 -0.247757 11 8 0 -1.906760 2.239205 0.036637 12 8 0 -1.992646 -2.195601 0.079770 13 1 0 0.378948 1.343916 2.196861 14 1 0 0.326332 -1.159744 2.291443 15 1 0 1.216171 2.436278 0.085704 16 1 0 1.047383 -2.440774 0.260679 17 1 0 3.332380 -1.249711 -0.116902 18 1 0 2.260308 -1.207409 -1.561669 19 1 0 2.503680 1.091081 -1.553084 20 1 0 3.404531 1.002459 0.006039 21 1 0 0.148833 1.329689 -1.811884 22 1 0 0.144929 -1.371909 -1.784145 23 8 0 -2.152160 0.037814 0.214028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611552 0.8600741 0.6511543 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8669822798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.016375 -0.000613 0.010387 Ang= 2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503947380423E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612615 -0.005117442 -0.001611288 2 6 0.003084118 0.000789217 -0.004050453 3 6 -0.002276392 0.001730582 0.003606027 4 6 -0.000928976 0.000878675 0.004479109 5 6 0.004178997 0.003839178 -0.001226839 6 6 -0.003484331 -0.003651929 -0.001697493 7 6 0.001219521 0.001556796 -0.001228570 8 6 0.000636235 0.000209183 -0.000607565 9 6 0.008850295 0.002723979 0.000676839 10 6 0.003588128 0.013282827 -0.001370317 11 8 0.000724259 0.000746664 -0.000184883 12 8 -0.000016339 0.000485160 0.000178719 13 1 0.000137897 -0.000013786 0.000586537 14 1 -0.000182932 0.000047035 0.001012516 15 1 0.000721069 -0.000297523 -0.000589185 16 1 -0.000900935 0.000003797 -0.002125162 17 1 0.000326442 -0.000127953 0.000025719 18 1 -0.000042759 0.000305170 -0.000351957 19 1 -0.000184649 -0.001137909 0.001076217 20 1 -0.000713710 0.000723630 0.000499161 21 1 -0.001766332 0.000392131 0.000184488 22 1 -0.000148095 -0.000952698 0.001582854 23 8 -0.012208895 -0.016414783 0.001135528 ------------------------------------------------------------------- Cartesian Forces: Max 0.016414783 RMS 0.003579355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013991974 RMS 0.001538918 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05608 -0.00070 0.00462 0.00905 0.00988 Eigenvalues --- 0.01063 0.01123 0.01366 0.01513 0.01807 Eigenvalues --- 0.01943 0.02252 0.02517 0.02640 0.02718 Eigenvalues --- 0.02910 0.03434 0.03677 0.03912 0.03992 Eigenvalues --- 0.04322 0.04491 0.04924 0.05108 0.05527 Eigenvalues --- 0.06136 0.06681 0.06932 0.07785 0.08075 Eigenvalues --- 0.08688 0.08853 0.09489 0.09685 0.09930 Eigenvalues --- 0.12299 0.13175 0.15760 0.16564 0.26228 Eigenvalues --- 0.28246 0.29308 0.32836 0.32927 0.33148 Eigenvalues --- 0.33301 0.33926 0.34238 0.35048 0.35189 Eigenvalues --- 0.35543 0.35889 0.36563 0.41191 0.46313 Eigenvalues --- 0.49339 0.50314 0.51097 0.54291 0.64253 Eigenvalues --- 1.07410 1.24795 1.28267 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D67 D17 1 0.56462 0.54996 -0.14949 0.14324 -0.14033 D5 D11 D35 D19 D76 1 0.13885 -0.13391 0.12803 -0.12032 0.11872 RFO step: Lambda0=1.134258928D-04 Lambda=-3.45714746D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.07385905 RMS(Int)= 0.00342356 Iteration 2 RMS(Cart)= 0.00399343 RMS(Int)= 0.00084046 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00084042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64166 -0.00265 0.00000 0.00051 0.00138 2.64304 R2 2.63054 0.00361 0.00000 0.00448 0.00489 2.63543 R3 2.07964 0.00006 0.00000 0.00029 0.00029 2.07993 R4 2.63195 0.00208 0.00000 -0.00605 -0.00566 2.62630 R5 2.08044 -0.00025 0.00000 0.00017 0.00017 2.08061 R6 2.81609 0.00037 0.00000 0.00079 0.00101 2.81710 R7 4.06986 -0.00132 0.00000 -0.04049 -0.04049 4.02938 R8 2.08234 0.00018 0.00000 -0.00035 -0.00035 2.08199 R9 2.81662 0.00016 0.00000 0.00079 0.00013 2.81676 R10 4.05983 0.00123 0.00000 0.11843 0.11818 4.17801 R11 2.08316 0.00022 0.00000 0.00333 0.00333 2.08649 R12 2.89461 -0.00567 0.00000 -0.03093 -0.03135 2.86326 R13 2.12706 -0.00017 0.00000 -0.00099 -0.00099 2.12607 R14 2.12054 -0.00013 0.00000 0.00353 0.00353 2.12408 R15 2.11790 -0.00024 0.00000 0.00037 0.00037 2.11827 R16 2.13066 -0.00027 0.00000 -0.00143 -0.00143 2.12923 R17 2.66510 -0.00004 0.00000 -0.00015 -0.00047 2.66463 R18 2.81976 0.00004 0.00000 -0.00917 -0.00917 2.81060 R19 2.06415 0.00060 0.00000 0.00378 0.00378 2.06793 R20 2.81003 0.00016 0.00000 0.00643 0.00645 2.81649 R21 2.06500 0.00021 0.00000 0.00002 0.00002 2.06502 R22 2.30308 -0.00042 0.00000 0.01086 0.01086 2.31394 R23 2.69681 -0.00860 0.00000 -0.10365 -0.10368 2.59313 R24 2.31037 0.00088 0.00000 -0.01009 -0.01009 2.30028 R25 2.62137 0.01399 0.00000 0.12497 0.12492 2.74629 A1 2.06095 -0.00066 0.00000 -0.00612 -0.00706 2.05389 A2 2.09965 0.00050 0.00000 -0.00131 -0.00102 2.09863 A3 2.11165 0.00015 0.00000 0.00290 0.00307 2.11473 A4 2.06791 -0.00045 0.00000 0.00227 0.00112 2.06903 A5 2.09683 0.00055 0.00000 -0.00183 -0.00183 2.09500 A6 2.10932 -0.00016 0.00000 -0.00671 -0.00663 2.10268 A7 2.07848 -0.00031 0.00000 -0.00841 -0.00972 2.06876 A8 1.67172 0.00096 0.00000 0.00840 0.00854 1.68026 A9 2.10517 -0.00022 0.00000 0.00077 0.00116 2.10633 A10 1.68926 -0.00010 0.00000 0.03272 0.03229 1.72155 A11 2.02817 0.00040 0.00000 -0.00103 -0.00034 2.02783 A12 1.70530 -0.00057 0.00000 -0.01904 -0.01874 1.68655 A13 2.10113 -0.00006 0.00000 0.03016 0.02733 2.12846 A14 1.69610 0.00064 0.00000 -0.04674 -0.04588 1.65023 A15 2.09155 -0.00018 0.00000 -0.01545 -0.01437 2.07718 A16 1.63840 -0.00031 0.00000 -0.03821 -0.03813 1.60027 A17 2.03764 -0.00010 0.00000 -0.02293 -0.02130 2.01633 A18 1.68086 0.00065 0.00000 0.11093 0.11143 1.79229 A19 1.97535 0.00064 0.00000 0.00023 -0.00449 1.97087 A20 1.88373 -0.00009 0.00000 0.01180 0.01339 1.89712 A21 1.92376 -0.00012 0.00000 -0.01149 -0.01038 1.91338 A22 1.90009 -0.00020 0.00000 0.01330 0.01462 1.91471 A23 1.91994 -0.00036 0.00000 -0.00615 -0.00485 1.91509 A24 1.85665 0.00010 0.00000 -0.00743 -0.00806 1.84859 A25 1.98252 0.00049 0.00000 0.00031 -0.00367 1.97885 A26 1.93382 -0.00028 0.00000 -0.01157 -0.01011 1.92372 A27 1.85869 0.00040 0.00000 -0.00106 -0.00023 1.85847 A28 1.92876 -0.00046 0.00000 -0.00914 -0.00826 1.92050 A29 1.89331 -0.00034 0.00000 0.00942 0.01074 1.90405 A30 1.86090 0.00020 0.00000 0.01399 0.01345 1.87434 A31 1.88943 -0.00025 0.00000 -0.00261 -0.00455 1.88488 A32 1.75922 0.00011 0.00000 -0.02492 -0.02402 1.73520 A33 1.53318 0.00049 0.00000 0.01816 0.01867 1.55184 A34 1.86296 -0.00009 0.00000 0.00081 0.00098 1.86395 A35 2.21381 -0.00065 0.00000 -0.02470 -0.02460 2.18921 A36 2.09034 0.00059 0.00000 0.02822 0.02830 2.11864 A37 1.86905 -0.00036 0.00000 -0.00293 -0.00514 1.86391 A38 1.73777 -0.00013 0.00000 0.05387 0.05420 1.79197 A39 1.55677 0.00048 0.00000 -0.05291 -0.05123 1.50554 A40 1.86997 0.00107 0.00000 0.00132 0.00187 1.87184 A41 2.19232 -0.00030 0.00000 0.02460 0.02383 2.21615 A42 2.11302 -0.00085 0.00000 -0.02195 -0.02155 2.09147 A43 2.37128 -0.00148 0.00000 -0.05872 -0.05890 2.31238 A44 1.89217 0.00271 0.00000 0.03007 0.02978 1.92195 A45 2.01974 -0.00123 0.00000 0.02870 0.02846 2.04819 A46 2.33521 0.00070 0.00000 0.05222 0.05204 2.38726 A47 1.91279 -0.00268 0.00000 -0.02497 -0.02526 1.88753 A48 2.03508 0.00198 0.00000 -0.02675 -0.02690 2.00819 A49 1.88678 -0.00101 0.00000 -0.00712 -0.00731 1.87947 D1 -0.00583 -0.00024 0.00000 -0.03337 -0.03326 -0.03909 D2 -3.00385 0.00026 0.00000 0.01614 0.01625 -2.98760 D3 2.97897 -0.00026 0.00000 -0.06538 -0.06514 2.91383 D4 -0.01906 0.00024 0.00000 -0.01587 -0.01562 -0.03468 D5 -0.61136 0.00016 0.00000 0.01179 0.01242 -0.59894 D6 1.15291 0.00054 0.00000 0.05301 0.05279 1.20570 D7 2.94198 0.00042 0.00000 0.03590 0.03620 2.97818 D8 2.68815 0.00015 0.00000 0.04443 0.04500 2.73316 D9 -1.83076 0.00053 0.00000 0.08565 0.08537 -1.74539 D10 -0.04169 0.00040 0.00000 0.06854 0.06878 0.02709 D11 0.57729 0.00042 0.00000 -0.05131 -0.05208 0.52521 D12 -1.14690 0.00041 0.00000 0.01583 0.01672 -1.13017 D13 -2.91893 -0.00071 0.00000 -0.08256 -0.08271 -3.00164 D14 -2.70894 -0.00003 0.00000 -0.10076 -0.10140 -2.81034 D15 1.85006 -0.00004 0.00000 -0.03362 -0.03260 1.81746 D16 0.07803 -0.00116 0.00000 -0.13201 -0.13203 -0.05401 D17 0.63564 0.00028 0.00000 0.10416 0.10414 0.73978 D18 2.81885 -0.00017 0.00000 0.08293 0.08252 2.90137 D19 -1.44725 0.00015 0.00000 0.09301 0.09314 -1.35411 D20 -1.11850 -0.00071 0.00000 0.07702 0.07760 -1.04090 D21 1.06471 -0.00116 0.00000 0.05578 0.05597 1.12068 D22 3.08179 -0.00084 0.00000 0.06587 0.06660 -3.13480 D23 -2.89994 -0.00010 0.00000 0.08161 0.08190 -2.81804 D24 -0.71673 -0.00055 0.00000 0.06038 0.06027 -0.65646 D25 1.30035 -0.00023 0.00000 0.07046 0.07090 1.37124 D26 -1.03991 0.00002 0.00000 0.06052 0.06084 -0.97907 D27 0.91168 -0.00012 0.00000 0.04977 0.05032 0.96200 D28 3.00447 0.00058 0.00000 0.08051 0.08094 3.08542 D29 1.05928 -0.00012 0.00000 0.05967 0.05919 1.11846 D30 3.01087 -0.00026 0.00000 0.04892 0.04867 3.05954 D31 -1.17953 0.00044 0.00000 0.07966 0.07929 -1.10023 D32 3.11356 0.00015 0.00000 0.06174 0.06162 -3.10801 D33 -1.21803 0.00002 0.00000 0.05099 0.05110 -1.16693 D34 0.87476 0.00072 0.00000 0.08173 0.08172 0.95648 D35 -0.49978 -0.00064 0.00000 0.15845 0.15876 -0.34101 D36 1.60419 -0.00055 0.00000 0.18343 0.18371 1.78790 D37 -2.65811 -0.00055 0.00000 0.17506 0.17599 -2.48213 D38 1.25700 -0.00009 0.00000 0.08574 0.08496 1.34197 D39 -2.92221 0.00000 0.00000 0.11072 0.10991 -2.81231 D40 -0.90134 0.00000 0.00000 0.10235 0.10219 -0.79915 D41 2.98587 0.00047 0.00000 0.18773 0.18747 -3.10984 D42 -1.19335 0.00056 0.00000 0.21271 0.21242 -0.98093 D43 0.82753 0.00056 0.00000 0.20434 0.20470 1.03223 D44 0.96871 0.00073 0.00000 0.08440 0.08492 1.05363 D45 -0.97519 -0.00027 0.00000 0.06250 0.06247 -0.91272 D46 -3.09402 0.00051 0.00000 0.09018 0.09119 -3.00282 D47 -1.14837 0.00075 0.00000 0.06813 0.06852 -1.07985 D48 -3.09227 -0.00025 0.00000 0.04623 0.04606 -3.04621 D49 1.07209 0.00053 0.00000 0.07391 0.07479 1.14688 D50 3.08454 0.00082 0.00000 0.08266 0.08284 -3.11581 D51 1.14063 -0.00019 0.00000 0.06077 0.06039 1.20102 D52 -0.97819 0.00060 0.00000 0.08845 0.08911 -0.88908 D53 -0.08720 0.00000 0.00000 -0.17559 -0.17494 -0.26214 D54 -2.27312 0.00036 0.00000 -0.15310 -0.15236 -2.42548 D55 1.97583 0.00057 0.00000 -0.17036 -0.17023 1.80561 D56 -2.18185 -0.00016 0.00000 -0.19985 -0.19928 -2.38113 D57 1.91541 0.00020 0.00000 -0.17736 -0.17670 1.73871 D58 -0.11882 0.00041 0.00000 -0.19462 -0.19456 -0.31338 D59 2.07323 0.00003 0.00000 -0.19511 -0.19521 1.87802 D60 -0.11269 0.00039 0.00000 -0.17261 -0.17263 -0.28532 D61 -2.14692 0.00060 0.00000 -0.18988 -0.19050 -2.33742 D62 0.03825 -0.00030 0.00000 -0.08920 -0.08842 -0.05017 D63 1.88948 -0.00015 0.00000 -0.02934 -0.02869 1.86079 D64 -1.73608 -0.00050 0.00000 -0.02872 -0.02734 -1.76341 D65 -1.84268 -0.00027 0.00000 -0.06020 -0.05980 -1.90247 D66 0.00856 -0.00012 0.00000 -0.00033 -0.00007 0.00849 D67 2.66618 -0.00048 0.00000 0.00029 0.00129 2.66747 D68 1.80802 -0.00017 0.00000 -0.07905 -0.07922 1.72880 D69 -2.62393 -0.00002 0.00000 -0.01919 -0.01949 -2.64342 D70 0.03369 -0.00038 0.00000 -0.01857 -0.01814 0.01555 D71 1.18481 0.00026 0.00000 -0.03251 -0.03201 1.15280 D72 -1.97298 0.00034 0.00000 0.00754 0.00862 -1.96437 D73 -3.12654 0.00000 0.00000 -0.04526 -0.04627 3.11037 D74 -0.00115 0.00008 0.00000 -0.00521 -0.00565 -0.00680 D75 -0.45099 -0.00051 0.00000 -0.04569 -0.04581 -0.49680 D76 2.67440 -0.00043 0.00000 -0.00565 -0.00518 2.66922 D77 -1.21015 -0.00026 0.00000 -0.01931 -0.01973 -1.22989 D78 1.93006 -0.00005 0.00000 0.02355 0.02285 1.95291 D79 3.12986 -0.00014 0.00000 -0.03790 -0.03705 3.09281 D80 -0.01311 0.00008 0.00000 0.00496 0.00553 -0.00758 D81 0.44568 0.00004 0.00000 -0.05366 -0.05285 0.39283 D82 -2.69729 0.00026 0.00000 -0.01080 -0.01027 -2.70756 D83 0.01241 -0.00005 0.00000 -0.00844 -0.00920 0.00320 D84 -3.13025 0.00011 0.00000 0.02461 0.02607 -3.10419 D85 -0.00712 -0.00001 0.00000 0.00845 0.00923 0.00211 D86 3.12140 0.00005 0.00000 0.04161 0.04077 -3.12102 Item Value Threshold Converged? Maximum Force 0.013992 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.378743 0.001800 NO RMS Displacement 0.073978 0.001200 NO Predicted change in Energy=-2.841879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136722 -0.249109 -1.115767 2 6 0 0.128617 -1.215292 -1.195799 3 6 0 0.767647 1.042807 -0.742044 4 6 0 -1.168729 -0.851243 -0.855450 5 6 0 -1.674213 0.537846 -1.047025 6 6 0 -0.561542 1.557893 -1.178230 7 6 0 0.280373 0.570321 1.279299 8 6 0 -0.688665 -0.453915 1.265819 9 6 0 -0.008756 -1.711158 1.688218 10 6 0 1.562348 -0.056401 1.698624 11 8 0 2.713936 0.302914 1.861242 12 8 0 -0.418024 -2.849800 1.876241 13 1 0 2.195126 -0.546685 -1.167362 14 1 0 0.390814 -2.274356 -1.343668 15 1 0 1.532542 1.802362 -0.514342 16 1 0 -1.943973 -1.634364 -0.786133 17 1 0 -2.321723 0.562374 -1.966757 18 1 0 -2.345605 0.816912 -0.189844 19 1 0 -0.823090 2.486976 -0.608224 20 1 0 -0.452461 1.847026 -2.261763 21 1 0 0.079656 1.631272 1.457034 22 1 0 -1.765493 -0.341948 1.414273 23 8 0 1.318415 -1.468758 1.938948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398638 0.000000 3 C 1.394608 2.390243 0.000000 4 C 2.396963 1.389776 2.711059 0.000000 5 C 2.919825 2.519091 2.512107 1.490564 0.000000 6 C 2.480577 2.857828 1.490744 2.505354 1.515172 7 C 2.672291 3.055741 2.132254 2.945826 3.038625 8 C 3.007646 2.703184 2.896987 2.210907 2.702617 9 C 3.363337 2.929558 3.754105 2.924934 3.913224 10 C 2.852909 3.431660 2.792251 3.822806 4.285679 11 O 3.413930 4.281860 3.333554 4.877252 5.269636 12 O 4.258279 3.522480 4.838763 3.466977 4.647542 13 H 1.100652 2.172166 2.178320 3.391986 4.020258 14 H 2.170240 1.101013 3.392275 2.166976 3.501544 15 H 2.174148 3.397296 1.101742 3.801952 3.487983 16 H 3.393858 2.153852 3.810784 1.104123 2.204389 17 H 3.652880 3.123882 3.357819 2.136050 1.125068 18 H 3.757704 3.356125 3.169905 2.147279 1.124013 19 H 3.403619 3.867528 2.152667 3.365158 2.171650 20 H 2.869249 3.294195 2.108312 3.125926 2.163843 21 H 3.357458 3.891380 2.378143 3.615097 3.246836 22 H 3.851308 3.341086 3.603339 2.401489 2.615408 23 O 3.294213 3.362514 3.714704 3.791553 4.679564 6 7 8 9 10 6 C 0.000000 7 C 2.779131 0.000000 8 C 3.168107 1.410062 0.000000 9 C 4.382784 2.335799 1.490422 0.000000 10 C 3.923409 1.487304 2.326456 2.281819 0.000000 11 O 4.641350 2.516426 3.536244 3.391088 1.217255 12 O 5.364527 3.541374 2.487193 1.224483 3.428775 13 H 3.468226 3.301536 3.774285 3.790440 2.975678 14 H 3.952276 3.870962 3.359866 3.109531 3.943013 15 H 2.210363 2.510578 3.632288 4.423990 2.890174 16 H 3.500766 3.751581 2.679508 3.142192 4.578020 17 H 2.170500 4.160270 3.761551 4.886472 5.376235 18 H 2.169986 3.019097 2.545467 3.921622 4.427311 19 H 1.120941 2.907565 3.489834 4.853979 4.180983 20 H 1.126739 3.834859 4.218288 5.334782 4.833958 21 H 2.713141 1.094300 2.230445 3.351582 2.259421 22 H 3.432196 2.244108 1.092764 2.244082 3.352151 23 O 4.734096 2.381285 2.347634 1.372227 1.453277 11 12 13 14 15 11 O 0.000000 12 O 4.443986 0.000000 13 H 3.188013 4.625626 0.000000 14 H 4.723417 3.369446 2.504292 0.000000 15 H 3.047529 5.582312 2.526554 4.314042 0.000000 16 H 5.697171 3.300612 4.296571 2.484284 4.896030 17 H 6.330779 5.480478 4.719213 3.974058 4.301446 18 H 5.483622 4.629153 4.840783 4.286635 4.014528 19 H 4.835178 5.900663 4.315711 4.968372 2.454895 20 H 5.423055 6.259748 3.733267 4.305787 2.644941 21 H 2.977810 4.528071 4.013249 4.816086 2.454887 22 H 4.547628 2.884165 4.732152 3.998762 4.381171 23 O 2.256622 2.219556 3.356785 3.504996 4.094473 16 17 18 19 20 16 H 0.000000 17 H 2.522346 0.000000 18 H 2.554530 1.795210 0.000000 19 H 4.274748 2.792061 2.298306 0.000000 20 H 4.064747 2.287247 2.989645 1.811379 0.000000 21 H 4.448735 4.316422 3.042577 2.410906 3.762864 22 H 2.558120 3.543805 2.062202 3.602975 4.475366 23 O 4.254018 5.712323 4.814675 5.169329 5.637056 21 22 23 21 H 0.000000 22 H 2.701851 0.000000 23 O 3.372975 3.324978 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811726 0.692946 1.414763 2 6 0 0.873105 -0.704122 1.439743 3 6 0 1.288763 1.342101 0.276357 4 6 0 1.358046 -1.367736 0.319062 5 6 0 2.373962 -0.754288 -0.582814 6 6 0 2.452932 0.752472 -0.444313 7 6 0 -0.262569 0.687971 -1.032073 8 6 0 -0.296485 -0.721253 -0.997258 9 6 0 -1.505662 -1.115153 -0.220025 10 6 0 -1.444610 1.165387 -0.265961 11 8 0 -1.914580 2.239379 0.061723 12 8 0 -1.995944 -2.203850 0.051493 13 1 0 0.242612 1.236676 2.184113 14 1 0 0.378549 -1.263076 2.249196 15 1 0 1.126525 2.422734 0.135836 16 1 0 1.286367 -2.468682 0.275862 17 1 0 3.377978 -1.209104 -0.357267 18 1 0 2.145142 -1.025778 -1.649276 19 1 0 2.563448 1.225724 -1.454425 20 1 0 3.368790 1.020024 0.154986 21 1 0 0.182642 1.292373 -1.828302 22 1 0 0.120505 -1.407275 -1.738625 23 8 0 -2.175452 0.002774 0.209661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2629740 0.8520012 0.6463835 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3360190225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.010724 -0.000488 -0.005565 Ang= -1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.477081416310E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001105508 0.002822523 0.001698801 2 6 -0.002273198 -0.000060897 0.001839852 3 6 0.004253867 -0.001543409 -0.005123011 4 6 -0.000503028 -0.002600973 -0.003661005 5 6 -0.001787478 -0.002633698 0.000388199 6 6 0.002440355 0.002987314 0.000735311 7 6 -0.004727249 -0.005748675 0.003741309 8 6 0.000519303 0.003325949 0.001681368 9 6 -0.023862995 -0.005867081 -0.002678233 10 6 -0.002787640 -0.019990596 0.001298354 11 8 -0.002667160 -0.000646580 0.000990431 12 8 0.000463037 -0.001123480 -0.000809380 13 1 -0.000144262 0.000654372 -0.000936508 14 1 -0.000227679 0.000045997 -0.001017887 15 1 0.001120353 -0.000243535 -0.000743596 16 1 0.000614614 0.000956063 0.003670951 17 1 0.001084411 -0.000426177 -0.000769272 18 1 -0.001291735 0.000422722 -0.001005190 19 1 -0.000287477 0.000434367 -0.000034073 20 1 -0.000644275 0.001451297 0.000193472 21 1 0.001105553 -0.000479773 -0.000110739 22 1 0.000531717 0.000298339 0.000528742 23 8 0.027965459 0.027965932 0.000122105 ------------------------------------------------------------------- Cartesian Forces: Max 0.027965932 RMS 0.006393805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022782226 RMS 0.002758118 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05678 -0.00517 0.00479 0.00930 0.00989 Eigenvalues --- 0.01071 0.01251 0.01366 0.01515 0.01809 Eigenvalues --- 0.01947 0.02266 0.02525 0.02643 0.02840 Eigenvalues --- 0.02928 0.03518 0.03674 0.03909 0.03987 Eigenvalues --- 0.04317 0.04483 0.04923 0.05106 0.05537 Eigenvalues --- 0.06139 0.06677 0.06932 0.07816 0.08067 Eigenvalues --- 0.08379 0.08789 0.09553 0.09636 0.10316 Eigenvalues --- 0.12475 0.13530 0.15784 0.16452 0.26243 Eigenvalues --- 0.28583 0.29769 0.32830 0.32928 0.33131 Eigenvalues --- 0.33280 0.33924 0.34261 0.35045 0.35191 Eigenvalues --- 0.35535 0.35887 0.36536 0.41239 0.46310 Eigenvalues --- 0.49245 0.50198 0.50979 0.54287 0.64187 Eigenvalues --- 1.07383 1.24833 1.28280 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D35 D67 1 0.56835 0.54594 -0.14766 0.14386 0.14354 D11 D5 D17 D36 D76 1 -0.13930 0.13582 -0.12671 0.12616 0.12137 RFO step: Lambda0=3.758437576D-04 Lambda=-8.53709261D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.08568696 RMS(Int)= 0.00378898 Iteration 2 RMS(Cart)= 0.00469449 RMS(Int)= 0.00072803 Iteration 3 RMS(Cart)= 0.00001084 RMS(Int)= 0.00072795 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64304 0.00260 0.00000 -0.00295 -0.00190 2.64114 R2 2.63543 -0.00261 0.00000 0.00467 0.00480 2.64022 R3 2.07993 -0.00027 0.00000 -0.00118 -0.00118 2.07875 R4 2.62630 -0.00063 0.00000 0.00873 0.00959 2.63588 R5 2.08061 0.00004 0.00000 0.00007 0.00007 2.08068 R6 2.81710 0.00149 0.00000 0.00188 0.00126 2.81836 R7 4.02938 0.00484 0.00000 0.01544 0.01527 4.04465 R8 2.08199 0.00046 0.00000 0.00276 0.00276 2.08475 R9 2.81676 0.00015 0.00000 0.00608 0.00652 2.82328 R10 4.17801 0.00075 0.00000 -0.05651 -0.05677 4.12124 R11 2.08649 -0.00088 0.00000 -0.00454 -0.00454 2.08195 R12 2.86326 0.00383 0.00000 0.01603 0.01565 2.87891 R13 2.12607 0.00000 0.00000 -0.00320 -0.00320 2.12287 R14 2.12408 0.00011 0.00000 0.00059 0.00059 2.12467 R15 2.11827 0.00041 0.00000 -0.00158 -0.00158 2.11669 R16 2.12923 0.00012 0.00000 -0.00129 -0.00129 2.12794 R17 2.66463 -0.00237 0.00000 -0.00124 -0.00205 2.66259 R18 2.81060 0.00020 0.00000 0.00683 0.00663 2.81723 R19 2.06793 -0.00069 0.00000 0.00091 0.00091 2.06884 R20 2.81649 -0.00062 0.00000 -0.01068 -0.01049 2.80600 R21 2.06502 -0.00042 0.00000 0.00126 0.00126 2.06629 R22 2.31394 0.00077 0.00000 -0.01586 -0.01586 2.29808 R23 2.59313 0.02278 0.00000 0.15596 0.15610 2.74924 R24 2.30028 -0.00258 0.00000 0.01203 0.01203 2.31231 R25 2.74629 -0.02220 0.00000 -0.14149 -0.14158 2.60471 A1 2.05389 -0.00013 0.00000 -0.00879 -0.01014 2.04375 A2 2.09863 0.00035 0.00000 0.00589 0.00632 2.10495 A3 2.11473 -0.00022 0.00000 -0.00119 -0.00063 2.11410 A4 2.06903 0.00095 0.00000 0.00364 0.00294 2.07197 A5 2.09500 -0.00041 0.00000 0.00142 0.00159 2.09659 A6 2.10268 -0.00049 0.00000 -0.00910 -0.00888 2.09380 A7 2.06876 0.00042 0.00000 -0.02502 -0.02650 2.04226 A8 1.68026 -0.00080 0.00000 0.02745 0.02700 1.70726 A9 2.10633 -0.00017 0.00000 -0.01412 -0.01442 2.09191 A10 1.72155 -0.00038 0.00000 0.00077 0.00114 1.72269 A11 2.02783 -0.00027 0.00000 0.01378 0.01350 2.04133 A12 1.68655 0.00123 0.00000 0.03118 0.03155 1.71811 A13 2.12846 -0.00083 0.00000 -0.01783 -0.01857 2.10989 A14 1.65023 -0.00019 0.00000 0.02593 0.02587 1.67610 A15 2.07718 0.00075 0.00000 0.00757 0.00806 2.08525 A16 1.60027 0.00076 0.00000 0.02386 0.02369 1.62396 A17 2.01633 0.00031 0.00000 0.00351 0.00365 2.01999 A18 1.79229 -0.00129 0.00000 -0.03458 -0.03408 1.75821 A19 1.97087 0.00024 0.00000 -0.00158 -0.00283 1.96803 A20 1.89712 -0.00006 0.00000 0.01224 0.01267 1.90979 A21 1.91338 0.00006 0.00000 -0.00466 -0.00443 1.90895 A22 1.91471 -0.00004 0.00000 0.00250 0.00296 1.91767 A23 1.91509 -0.00018 0.00000 -0.01004 -0.00983 1.90526 A24 1.84859 -0.00004 0.00000 0.00198 0.00182 1.85041 A25 1.97885 -0.00072 0.00000 -0.02257 -0.02499 1.95385 A26 1.92372 0.00094 0.00000 0.01798 0.01877 1.94249 A27 1.85847 0.00005 0.00000 0.00487 0.00544 1.86391 A28 1.92050 -0.00013 0.00000 -0.00126 -0.00031 1.92018 A29 1.90405 0.00046 0.00000 0.00464 0.00522 1.90928 A30 1.87434 -0.00060 0.00000 -0.00267 -0.00312 1.87122 A31 1.88488 0.00092 0.00000 0.03787 0.03518 1.92006 A32 1.73520 -0.00160 0.00000 -0.07587 -0.07461 1.66059 A33 1.55184 0.00003 0.00000 0.04984 0.05027 1.60211 A34 1.86395 0.00199 0.00000 0.00798 0.00869 1.87264 A35 2.18921 -0.00028 0.00000 -0.00503 -0.00648 2.18272 A36 2.11864 -0.00157 0.00000 -0.01434 -0.01373 2.10491 A37 1.86391 0.00005 0.00000 -0.03921 -0.04168 1.82223 A38 1.79197 -0.00028 0.00000 0.02882 0.03004 1.82201 A39 1.50554 0.00035 0.00000 0.04363 0.04455 1.55009 A40 1.87184 -0.00112 0.00000 -0.00096 -0.00058 1.87126 A41 2.21615 0.00037 0.00000 -0.00286 -0.00216 2.21399 A42 2.09147 0.00075 0.00000 -0.01297 -0.01441 2.07706 A43 2.31238 0.00335 0.00000 0.08317 0.08316 2.39554 A44 1.92195 -0.00542 0.00000 -0.04016 -0.04034 1.88161 A45 2.04819 0.00208 0.00000 -0.04225 -0.04227 2.00592 A46 2.38726 -0.00208 0.00000 -0.05684 -0.05651 2.33074 A47 1.88753 0.00460 0.00000 0.02825 0.02751 1.91504 A48 2.00819 -0.00251 0.00000 0.02887 0.02919 2.03737 A49 1.87947 -0.00005 0.00000 0.00514 0.00457 1.88405 D1 -0.03909 0.00003 0.00000 -0.02934 -0.02944 -0.06853 D2 -2.98760 -0.00020 0.00000 -0.00493 -0.00464 -2.99224 D3 2.91383 0.00000 0.00000 -0.05349 -0.05395 2.85988 D4 -0.03468 -0.00022 0.00000 -0.02908 -0.02916 -0.06384 D5 -0.59894 -0.00042 0.00000 -0.05332 -0.05306 -0.65201 D6 1.20570 -0.00123 0.00000 -0.04243 -0.04306 1.16264 D7 2.97818 -0.00032 0.00000 0.00849 0.00758 2.98576 D8 2.73316 -0.00045 0.00000 -0.02973 -0.02920 2.70396 D9 -1.74539 -0.00127 0.00000 -0.01884 -0.01919 -1.76458 D10 0.02709 -0.00036 0.00000 0.03208 0.03145 0.05854 D11 0.52521 0.00025 0.00000 0.03783 0.03765 0.56286 D12 -1.13017 -0.00043 0.00000 -0.00452 -0.00359 -1.13376 D13 -3.00164 0.00100 0.00000 0.01837 0.01854 -2.98310 D14 -2.81034 0.00048 0.00000 0.01451 0.01409 -2.79625 D15 1.81746 -0.00019 0.00000 -0.02783 -0.02715 1.79031 D16 -0.05401 0.00124 0.00000 -0.00494 -0.00502 -0.05903 D17 0.73978 -0.00025 0.00000 0.12054 0.12009 0.85988 D18 2.90137 -0.00022 0.00000 0.11613 0.11551 3.01688 D19 -1.35411 -0.00043 0.00000 0.12486 0.12471 -1.22941 D20 -1.04090 0.00080 0.00000 0.09475 0.09532 -0.94558 D21 1.12068 0.00083 0.00000 0.09034 0.09073 1.21141 D22 -3.13480 0.00062 0.00000 0.09908 0.09993 -3.03487 D23 -2.81804 -0.00033 0.00000 0.05512 0.05471 -2.76333 D24 -0.65646 -0.00030 0.00000 0.05071 0.05012 -0.60634 D25 1.37124 -0.00051 0.00000 0.05944 0.05932 1.43057 D26 -0.97907 -0.00017 0.00000 0.10370 0.10567 -0.87340 D27 0.96200 0.00163 0.00000 0.09263 0.09344 1.05545 D28 3.08542 -0.00009 0.00000 0.08110 0.08091 -3.11686 D29 1.11846 -0.00001 0.00000 0.08457 0.08508 1.20354 D30 3.05954 0.00179 0.00000 0.07350 0.07285 3.13239 D31 -1.10023 0.00007 0.00000 0.06197 0.06032 -1.03991 D32 -3.10801 -0.00008 0.00000 0.10625 0.10710 -3.00091 D33 -1.16693 0.00172 0.00000 0.09517 0.09487 -1.07206 D34 0.95648 0.00000 0.00000 0.08365 0.08234 1.03882 D35 -0.34101 -0.00035 0.00000 0.03527 0.03554 -0.30548 D36 1.78790 -0.00028 0.00000 0.04609 0.04648 1.83438 D37 -2.48213 -0.00032 0.00000 0.05272 0.05328 -2.42885 D38 1.34197 -0.00017 0.00000 0.07922 0.07847 1.42043 D39 -2.81231 -0.00010 0.00000 0.09004 0.08941 -2.72290 D40 -0.79915 -0.00015 0.00000 0.09666 0.09621 -0.70294 D41 -3.10984 -0.00118 0.00000 0.05304 0.05282 -3.05702 D42 -0.98093 -0.00111 0.00000 0.06386 0.06377 -0.91716 D43 1.03223 -0.00115 0.00000 0.07049 0.07056 1.10279 D44 1.05363 -0.00095 0.00000 0.08039 0.08001 1.13364 D45 -0.91272 0.00040 0.00000 0.08381 0.08426 -0.82847 D46 -3.00282 -0.00044 0.00000 0.08592 0.08524 -2.91758 D47 -1.07985 -0.00018 0.00000 0.09344 0.09282 -0.98703 D48 -3.04621 0.00117 0.00000 0.09687 0.09707 -2.94913 D49 1.14688 0.00033 0.00000 0.09897 0.09806 1.24494 D50 -3.11581 -0.00052 0.00000 0.08849 0.08820 -3.02761 D51 1.20102 0.00083 0.00000 0.09192 0.09245 1.29347 D52 -0.88908 -0.00001 0.00000 0.09402 0.09344 -0.79564 D53 -0.26214 0.00085 0.00000 -0.10287 -0.10256 -0.36470 D54 -2.42548 0.00024 0.00000 -0.10899 -0.10871 -2.53419 D55 1.80561 0.00077 0.00000 -0.10776 -0.10784 1.69777 D56 -2.38113 0.00079 0.00000 -0.11925 -0.11902 -2.50015 D57 1.73871 0.00018 0.00000 -0.12537 -0.12516 1.61355 D58 -0.31338 0.00071 0.00000 -0.12414 -0.12429 -0.43767 D59 1.87802 0.00096 0.00000 -0.11732 -0.11726 1.76076 D60 -0.28532 0.00035 0.00000 -0.12344 -0.12341 -0.40873 D61 -2.33742 0.00088 0.00000 -0.12222 -0.12254 -2.45995 D62 -0.05017 0.00008 0.00000 -0.10789 -0.10814 -0.15831 D63 1.86079 -0.00069 0.00000 -0.09278 -0.09258 1.76822 D64 -1.76341 -0.00057 0.00000 -0.13270 -0.13228 -1.89569 D65 -1.90247 0.00067 0.00000 -0.04117 -0.04164 -1.94411 D66 0.00849 -0.00011 0.00000 -0.02606 -0.02607 -0.01758 D67 2.66747 0.00001 0.00000 -0.06599 -0.06577 2.60169 D68 1.72880 0.00073 0.00000 -0.01445 -0.01550 1.71330 D69 -2.64342 -0.00005 0.00000 0.00066 0.00007 -2.64335 D70 0.01555 0.00007 0.00000 -0.03926 -0.03963 -0.02408 D71 1.15280 -0.00019 0.00000 0.02677 0.02833 1.18114 D72 -1.96437 -0.00082 0.00000 0.01059 0.01245 -1.95192 D73 3.11037 0.00078 0.00000 0.04050 0.03991 -3.13290 D74 -0.00680 0.00015 0.00000 0.02433 0.02402 0.01722 D75 -0.49680 0.00111 0.00000 0.01791 0.01724 -0.47955 D76 2.66922 0.00047 0.00000 0.00174 0.00135 2.67057 D77 -1.22989 0.00016 0.00000 0.00998 0.00891 -1.22098 D78 1.95291 -0.00044 0.00000 -0.01188 -0.01376 1.93915 D79 3.09281 0.00065 0.00000 0.04155 0.04272 3.13553 D80 -0.00758 0.00004 0.00000 0.01969 0.02005 0.01246 D81 0.39283 0.00061 0.00000 0.07508 0.07512 0.46795 D82 -2.70756 0.00000 0.00000 0.05321 0.05245 -2.65511 D83 0.00320 0.00008 0.00000 -0.00396 -0.00494 -0.00174 D84 -3.10419 -0.00049 0.00000 -0.02546 -0.02528 -3.12947 D85 0.00211 -0.00015 0.00000 -0.01235 -0.01131 -0.00919 D86 -3.12102 -0.00061 0.00000 -0.02322 -0.02284 3.13932 Item Value Threshold Converged? Maximum Force 0.022782 0.000450 NO RMS Force 0.002758 0.000300 NO Maximum Displacement 0.370581 0.001800 NO RMS Displacement 0.085854 0.001200 NO Predicted change in Energy=-6.374803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129001 -0.287970 -1.117101 2 6 0 0.086503 -1.213278 -1.218956 3 6 0 0.793343 1.007192 -0.714722 4 6 0 -1.196949 -0.821402 -0.838448 5 6 0 -1.651945 0.590556 -1.015760 6 6 0 -0.495650 1.561061 -1.220718 7 6 0 0.183894 0.542482 1.283690 8 6 0 -0.731105 -0.528902 1.271912 9 6 0 0.018555 -1.751324 1.657308 10 6 0 1.504947 -0.007500 1.701853 11 8 0 2.608694 0.491177 1.875968 12 8 0 -0.221921 -2.932203 1.820312 13 1 0 2.177343 -0.619584 -1.149767 14 1 0 0.307471 -2.277729 -1.393392 15 1 0 1.590066 1.732162 -0.476590 16 1 0 -1.996222 -1.576514 -0.769481 17 1 0 -2.358415 0.648739 -1.887246 18 1 0 -2.244438 0.907497 -0.114312 19 1 0 -0.731639 2.545411 -0.741137 20 1 0 -0.357994 1.751427 -2.321996 21 1 0 -0.073720 1.587343 1.484811 22 1 0 -1.803680 -0.477587 1.478167 23 8 0 1.397782 -1.365381 1.912897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397631 0.000000 3 C 1.397147 2.384190 0.000000 4 C 2.402549 1.394849 2.705610 0.000000 5 C 2.918174 2.513426 2.498728 1.494017 0.000000 6 C 2.463563 2.834760 1.491411 2.512784 1.523452 7 C 2.710475 3.058662 2.140335 2.875826 2.942802 8 C 3.037339 2.709479 2.937727 2.180868 2.708242 9 C 3.327438 2.926944 3.719708 2.927628 3.926864 10 C 2.857709 3.463670 2.715845 3.796816 4.208213 11 O 3.428560 4.341102 3.205221 4.855290 5.150243 12 O 4.176763 3.505278 4.793327 3.532020 4.743216 13 H 1.100026 2.174597 2.179706 3.394628 4.018189 14 H 2.170343 1.101049 3.389302 2.166132 3.494134 15 H 2.168818 3.389311 1.103203 3.797247 3.479167 16 H 3.398265 2.161415 3.802658 1.101721 2.208025 17 H 3.692237 3.145051 3.381846 2.147159 1.123376 18 H 3.716829 3.339343 3.098152 2.147254 1.124326 19 H 3.410481 3.876263 2.166192 3.400208 2.178035 20 H 2.796795 3.194331 2.112532 3.086131 2.174438 21 H 3.425388 3.896088 2.434403 3.530046 3.120453 22 H 3.920713 3.374686 3.709159 2.419306 2.717283 23 O 3.227064 3.398689 3.591493 3.820791 4.658707 6 7 8 9 10 6 C 0.000000 7 C 2.787713 0.000000 8 C 3.261378 1.408980 0.000000 9 C 4.418069 2.329908 1.484869 0.000000 10 C 3.873525 1.490813 2.335945 2.291782 0.000000 11 O 4.513432 2.496614 3.543967 3.432993 1.223622 12 O 5.432514 3.539220 2.517115 1.216090 3.398528 13 H 3.450383 3.353498 3.785739 3.717643 2.993075 14 H 3.925701 3.890453 3.352742 3.109235 4.020999 15 H 2.221084 2.547792 3.682051 4.376967 2.789137 16 H 3.507095 3.668591 2.620171 3.158986 4.563714 17 H 2.178643 4.065644 3.743695 4.896340 5.313930 18 H 2.170148 2.825675 2.505002 3.915240 4.265392 19 H 1.120104 2.991630 3.674747 4.977676 4.181851 20 H 1.126055 3.841375 4.272620 5.314688 4.770297 21 H 2.738357 1.094782 2.226201 3.344392 2.254511 22 H 3.626432 2.242501 1.093431 2.230479 3.349333 23 O 4.687077 2.347203 2.375440 1.454834 1.378356 11 12 13 14 15 11 O 0.000000 12 O 4.442410 0.000000 13 H 3.251911 4.463860 0.000000 14 H 4.863248 3.322120 2.511020 0.000000 15 H 2.848188 5.505938 2.515705 4.308689 0.000000 16 H 5.699035 3.419512 4.298719 2.487563 4.888209 17 H 6.233681 5.579761 4.767140 3.989367 4.330619 18 H 5.261884 4.751488 4.791273 4.277143 3.938875 19 H 4.714546 6.068368 4.318142 4.976732 2.474202 20 H 5.292671 6.254088 3.663843 4.187988 2.683436 21 H 2.924026 4.534403 4.108383 4.834060 2.576092 22 H 4.534953 2.940096 4.772290 3.992909 4.496841 23 O 2.216863 2.255424 3.247128 3.598986 3.916809 16 17 18 19 20 16 H 0.000000 17 H 2.516413 0.000000 18 H 2.580924 1.795339 0.000000 19 H 4.311640 2.749060 2.316081 0.000000 20 H 4.021105 2.325212 3.024030 1.808075 0.000000 21 H 4.334494 4.179901 2.780539 2.511095 3.820931 22 H 2.509310 3.591984 2.156088 3.900398 4.636782 23 O 4.331165 5.710234 4.747769 5.183881 5.543604 21 22 23 21 H 0.000000 22 H 2.693834 0.000000 23 O 3.326732 3.350601 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797950 0.557507 1.466036 2 6 0 0.893976 -0.834521 1.385985 3 6 0 1.248207 1.290849 0.365355 4 6 0 1.348074 -1.407746 0.198209 5 6 0 2.349457 -0.704539 -0.659006 6 6 0 2.460019 0.780737 -0.338636 7 6 0 -0.235372 0.650115 -1.038029 8 6 0 -0.332982 -0.755447 -1.028472 9 6 0 -1.532802 -1.107217 -0.227518 10 6 0 -1.392093 1.179997 -0.261019 11 8 0 -1.771717 2.308377 0.021637 12 8 0 -2.110445 -2.120053 0.117977 13 1 0 0.208630 1.033267 2.263789 14 1 0 0.428244 -1.465913 2.158479 15 1 0 1.060503 2.376797 0.314940 16 1 0 1.287515 -2.499760 0.065448 17 1 0 3.352646 -1.196262 -0.541560 18 1 0 2.067628 -0.828883 -1.740311 19 1 0 2.660830 1.361131 -1.275359 20 1 0 3.333065 0.950293 0.352046 21 1 0 0.216674 1.243698 -1.839193 22 1 0 0.001598 -1.441393 -1.811495 23 8 0 -2.148330 0.132751 0.219860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605955 0.8587334 0.6521302 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8327449754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.014766 -0.000710 0.012649 Ang= -2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.469801320079E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003058973 -0.003256315 0.004472166 2 6 0.001039268 -0.001963470 0.003725213 3 6 0.002493647 0.003181028 -0.002749597 4 6 0.000370670 0.001617885 -0.002912814 5 6 0.000470541 0.000878718 0.001832507 6 6 -0.002545607 -0.001370912 0.002442680 7 6 0.000681707 0.004994069 -0.000425570 8 6 -0.000812934 -0.004451672 -0.002318251 9 6 0.023023630 0.009012223 0.003313251 10 6 0.001992995 0.013881012 -0.001820876 11 8 0.001284244 0.002228015 0.000537654 12 8 -0.000036593 0.000570891 -0.000263172 13 1 0.000139758 0.000329830 -0.001983838 14 1 0.000069063 0.000165425 -0.001638884 15 1 -0.000818027 -0.000275080 0.001407007 16 1 -0.000019570 -0.000100466 0.002417268 17 1 0.001573806 -0.000894228 -0.001309340 18 1 -0.001388811 0.000362752 -0.000909774 19 1 0.000322340 -0.000320537 0.000842901 20 1 -0.001001619 0.001050008 0.000031564 21 1 0.000491741 -0.000402582 -0.002398313 22 1 -0.000050075 0.000912099 -0.001019999 23 8 -0.024221200 -0.026148692 -0.001271784 ------------------------------------------------------------------- Cartesian Forces: Max 0.026148692 RMS 0.005773394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022132611 RMS 0.002467878 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05772 -0.00371 0.00444 0.00929 0.00991 Eigenvalues --- 0.01087 0.01231 0.01435 0.01549 0.01816 Eigenvalues --- 0.01945 0.02264 0.02556 0.02638 0.02880 Eigenvalues --- 0.02936 0.03598 0.03750 0.03913 0.04000 Eigenvalues --- 0.04325 0.04485 0.04918 0.05116 0.05623 Eigenvalues --- 0.06137 0.06684 0.06936 0.07834 0.08052 Eigenvalues --- 0.08182 0.08725 0.09532 0.09574 0.10685 Eigenvalues --- 0.12530 0.14271 0.15939 0.16486 0.26254 Eigenvalues --- 0.28779 0.30771 0.32822 0.32931 0.33259 Eigenvalues --- 0.33443 0.33921 0.34361 0.35098 0.35190 Eigenvalues --- 0.35690 0.35890 0.36537 0.41520 0.46280 Eigenvalues --- 0.49057 0.49974 0.50871 0.54283 0.64127 Eigenvalues --- 1.07313 1.24906 1.28303 Eigenvectors required to have negative eigenvalues: R10 R7 D67 D69 D11 1 0.56994 0.54369 0.14827 -0.14318 -0.13917 D5 D17 D35 D19 D76 1 0.13563 -0.13540 0.13420 -0.11918 0.11800 RFO step: Lambda0=1.169924923D-04 Lambda=-5.42833548D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08454440 RMS(Int)= 0.00332451 Iteration 2 RMS(Cart)= 0.00442285 RMS(Int)= 0.00103446 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00103443 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64114 -0.00113 0.00000 0.00705 0.00741 2.64855 R2 2.64022 0.00181 0.00000 -0.00455 -0.00368 2.63654 R3 2.07875 0.00009 0.00000 0.00153 0.00153 2.08028 R4 2.63588 -0.00060 0.00000 -0.01127 -0.01179 2.62409 R5 2.08068 0.00011 0.00000 0.00014 0.00014 2.08082 R6 2.81836 0.00088 0.00000 0.00003 0.00023 2.81859 R7 4.04465 -0.00311 0.00000 0.03976 0.03996 4.08460 R8 2.08475 -0.00047 0.00000 -0.00311 -0.00311 2.08165 R9 2.82328 0.00029 0.00000 0.00075 0.00071 2.82400 R10 4.12124 -0.00269 0.00000 -0.07829 -0.07876 4.04249 R11 2.08195 0.00023 0.00000 -0.00015 -0.00015 2.08180 R12 2.87891 -0.00130 0.00000 0.01253 0.01272 2.89162 R13 2.12287 -0.00002 0.00000 0.00187 0.00187 2.12474 R14 2.12467 0.00010 0.00000 -0.00039 -0.00039 2.12428 R15 2.11669 0.00001 0.00000 -0.00312 -0.00312 2.11357 R16 2.12794 0.00002 0.00000 0.00341 0.00341 2.13135 R17 2.66259 0.00132 0.00000 0.00714 0.00619 2.66878 R18 2.81723 0.00014 0.00000 -0.00635 -0.00649 2.81074 R19 2.06884 -0.00094 0.00000 -0.00816 -0.00816 2.06068 R20 2.80600 0.00054 0.00000 0.00967 0.00963 2.81563 R21 2.06629 -0.00010 0.00000 -0.00123 -0.00123 2.06505 R22 2.29808 -0.00058 0.00000 0.01359 0.01359 2.31167 R23 2.74924 -0.02213 0.00000 -0.12466 -0.12440 2.62484 R24 2.31231 0.00214 0.00000 -0.00850 -0.00850 2.30381 R25 2.60471 0.01782 0.00000 0.10057 0.10077 2.70548 A1 2.04375 0.00115 0.00000 0.01381 0.01402 2.05777 A2 2.10495 -0.00059 0.00000 -0.00733 -0.00882 2.09612 A3 2.11410 -0.00036 0.00000 0.00752 0.00623 2.12033 A4 2.07197 -0.00092 0.00000 -0.00190 -0.00329 2.06868 A5 2.09659 0.00015 0.00000 -0.00339 -0.00396 2.09263 A6 2.09380 0.00097 0.00000 0.01846 0.01819 2.11199 A7 2.04226 -0.00027 0.00000 0.00265 0.00194 2.04420 A8 1.70726 -0.00047 0.00000 -0.03124 -0.03180 1.67546 A9 2.09191 0.00044 0.00000 0.00684 0.00608 2.09799 A10 1.72269 -0.00067 0.00000 -0.03075 -0.03193 1.69076 A11 2.04133 0.00053 0.00000 0.01575 0.01580 2.05712 A12 1.71811 -0.00030 0.00000 0.00966 0.01113 1.72924 A13 2.10989 0.00104 0.00000 0.01885 0.01771 2.12761 A14 1.67610 -0.00019 0.00000 -0.05554 -0.05614 1.61996 A15 2.08525 -0.00029 0.00000 0.02197 0.01904 2.10428 A16 1.62396 -0.00070 0.00000 0.01503 0.01428 1.63825 A17 2.01999 -0.00032 0.00000 -0.00468 -0.00538 2.01461 A18 1.75821 -0.00014 0.00000 -0.05090 -0.04910 1.70910 A19 1.96803 0.00043 0.00000 0.00110 0.00015 1.96818 A20 1.90979 -0.00048 0.00000 -0.01089 -0.01052 1.89927 A21 1.90895 0.00009 0.00000 0.00636 0.00652 1.91547 A22 1.91767 -0.00027 0.00000 -0.00310 -0.00258 1.91509 A23 1.90526 0.00002 0.00000 0.00515 0.00512 1.91038 A24 1.85041 0.00021 0.00000 0.00150 0.00139 1.85180 A25 1.95385 -0.00005 0.00000 -0.00993 -0.01153 1.94233 A26 1.94249 -0.00010 0.00000 0.02459 0.02506 1.96754 A27 1.86391 0.00041 0.00000 -0.00754 -0.00760 1.85631 A28 1.92018 0.00060 0.00000 0.01872 0.01881 1.93900 A29 1.90928 -0.00080 0.00000 -0.01989 -0.01945 1.88983 A30 1.87122 -0.00011 0.00000 -0.00770 -0.00771 1.86351 A31 1.92006 -0.00043 0.00000 0.00062 -0.00295 1.91711 A32 1.66059 0.00183 0.00000 -0.00840 -0.00681 1.65378 A33 1.60211 -0.00103 0.00000 -0.03533 -0.03370 1.56842 A34 1.87264 -0.00233 0.00000 -0.00406 -0.00380 1.86884 A35 2.18272 0.00107 0.00000 0.00694 0.00628 2.18901 A36 2.10491 0.00127 0.00000 0.02217 0.02159 2.12650 A37 1.82223 0.00053 0.00000 -0.00975 -0.01481 1.80742 A38 1.82201 0.00013 0.00000 0.09585 0.09801 1.92002 A39 1.55009 -0.00087 0.00000 -0.06985 -0.06834 1.48175 A40 1.87126 0.00029 0.00000 -0.00815 -0.00767 1.86359 A41 2.21399 -0.00050 0.00000 0.00089 -0.00044 2.21355 A42 2.07706 0.00034 0.00000 0.00613 0.00721 2.08427 A43 2.39554 -0.00299 0.00000 -0.06271 -0.06251 2.33302 A44 1.88161 0.00554 0.00000 0.03454 0.03410 1.91571 A45 2.00592 -0.00256 0.00000 0.02828 0.02849 2.03441 A46 2.33074 0.00014 0.00000 0.02814 0.02843 2.35917 A47 1.91504 -0.00350 0.00000 -0.02200 -0.02265 1.89239 A48 2.03737 0.00336 0.00000 -0.00605 -0.00576 2.03162 A49 1.88405 -0.00001 0.00000 -0.00103 -0.00134 1.88270 D1 -0.06853 0.00035 0.00000 -0.01336 -0.01331 -0.08184 D2 -2.99224 -0.00081 0.00000 -0.08361 -0.08212 -3.07436 D3 2.85988 0.00135 0.00000 0.05984 0.05856 2.91844 D4 -0.06384 0.00019 0.00000 -0.01042 -0.01025 -0.07408 D5 -0.65201 0.00116 0.00000 0.03435 0.03383 -0.61817 D6 1.16264 0.00006 0.00000 -0.01792 -0.01986 1.14278 D7 2.98576 -0.00047 0.00000 -0.02408 -0.02495 2.96082 D8 2.70396 0.00019 0.00000 -0.03733 -0.03716 2.66680 D9 -1.76458 -0.00092 0.00000 -0.08960 -0.09085 -1.85543 D10 0.05854 -0.00144 0.00000 -0.09576 -0.09594 -0.03740 D11 0.56286 -0.00095 0.00000 -0.06051 -0.06080 0.50206 D12 -1.13376 -0.00019 0.00000 -0.04744 -0.04531 -1.17907 D13 -2.98310 0.00017 0.00000 0.04100 0.04271 -2.94039 D14 -2.79625 0.00011 0.00000 0.00683 0.00593 -2.79032 D15 1.79031 0.00087 0.00000 0.01991 0.02142 1.81173 D16 -0.05903 0.00123 0.00000 0.10835 0.10944 0.05041 D17 0.85988 -0.00186 0.00000 0.01227 0.01217 0.87205 D18 3.01688 -0.00119 0.00000 0.04765 0.04723 3.06411 D19 -1.22941 -0.00112 0.00000 0.04712 0.04681 -1.18260 D20 -0.94558 -0.00087 0.00000 0.06491 0.06586 -0.87972 D21 1.21141 -0.00020 0.00000 0.10030 0.10093 1.31234 D22 -3.03487 -0.00013 0.00000 0.09976 0.10050 -2.93436 D23 -2.76333 -0.00030 0.00000 0.06654 0.06685 -2.69648 D24 -0.60634 0.00038 0.00000 0.10193 0.10191 -0.50442 D25 1.43057 0.00044 0.00000 0.10140 0.10149 1.53206 D26 -0.87340 0.00070 0.00000 0.12718 0.12600 -0.74741 D27 1.05545 -0.00117 0.00000 0.11935 0.11835 1.17379 D28 -3.11686 0.00015 0.00000 0.13657 0.13588 -2.98098 D29 1.20354 0.00014 0.00000 0.11465 0.11414 1.31768 D30 3.13239 -0.00172 0.00000 0.10683 0.10649 -3.04430 D31 -1.03991 -0.00041 0.00000 0.12404 0.12403 -0.91588 D32 -3.00091 0.00044 0.00000 0.12573 0.12519 -2.87572 D33 -1.07206 -0.00142 0.00000 0.11790 0.11754 -0.95452 D34 1.03882 -0.00010 0.00000 0.13512 0.13507 1.17390 D35 -0.30548 0.00029 0.00000 0.10516 0.10521 -0.20027 D36 1.83438 -0.00012 0.00000 0.09406 0.09448 1.92886 D37 -2.42885 -0.00009 0.00000 0.09333 0.09387 -2.33498 D38 1.42043 -0.00022 0.00000 0.05193 0.05033 1.47076 D39 -2.72290 -0.00063 0.00000 0.04082 0.03961 -2.68329 D40 -0.70294 -0.00060 0.00000 0.04009 0.03899 -0.66395 D41 -3.05702 -0.00078 0.00000 0.00161 0.00159 -3.05543 D42 -0.91716 -0.00119 0.00000 -0.00950 -0.00913 -0.92630 D43 1.10279 -0.00116 0.00000 -0.01023 -0.00975 1.09304 D44 1.13364 0.00079 0.00000 0.13925 0.13772 1.27136 D45 -0.82847 0.00022 0.00000 0.11518 0.11338 -0.71508 D46 -2.91758 0.00010 0.00000 0.11688 0.11694 -2.80064 D47 -0.98703 -0.00012 0.00000 0.12486 0.12468 -0.86235 D48 -2.94913 -0.00069 0.00000 0.10079 0.10034 -2.84879 D49 1.24494 -0.00082 0.00000 0.10249 0.10390 1.34884 D50 -3.02761 0.00040 0.00000 0.13401 0.13450 -2.89311 D51 1.29347 -0.00017 0.00000 0.10995 0.11016 1.40363 D52 -0.79564 -0.00030 0.00000 0.11164 0.11372 -0.68193 D53 -0.36470 0.00041 0.00000 -0.08039 -0.08016 -0.44486 D54 -2.53419 0.00013 0.00000 -0.11889 -0.11851 -2.65270 D55 1.69777 0.00037 0.00000 -0.10870 -0.10839 1.58938 D56 -2.50015 0.00094 0.00000 -0.06488 -0.06491 -2.56506 D57 1.61355 0.00066 0.00000 -0.10338 -0.10326 1.51029 D58 -0.43767 0.00090 0.00000 -0.09319 -0.09314 -0.53081 D59 1.76076 0.00083 0.00000 -0.06789 -0.06805 1.69271 D60 -0.40873 0.00055 0.00000 -0.10639 -0.10640 -0.51513 D61 -2.45995 0.00079 0.00000 -0.09620 -0.09628 -2.55623 D62 -0.15831 0.00006 0.00000 -0.14440 -0.14444 -0.30275 D63 1.76822 0.00054 0.00000 -0.04467 -0.04423 1.72399 D64 -1.89569 0.00096 0.00000 -0.04554 -0.04419 -1.93989 D65 -1.94411 -0.00083 0.00000 -0.13332 -0.13390 -2.07801 D66 -0.01758 -0.00035 0.00000 -0.03359 -0.03368 -0.05126 D67 2.60169 0.00008 0.00000 -0.03446 -0.03365 2.56804 D68 1.71330 -0.00107 0.00000 -0.18779 -0.18892 1.52438 D69 -2.64335 -0.00059 0.00000 -0.08807 -0.08870 -2.73206 D70 -0.02408 -0.00017 0.00000 -0.08894 -0.08867 -0.11275 D71 1.18114 0.00045 0.00000 0.05060 0.05269 1.23383 D72 -1.95192 0.00059 0.00000 0.03665 0.03921 -1.91271 D73 -3.13290 0.00015 0.00000 0.04718 0.04616 -3.08675 D74 0.01722 0.00029 0.00000 0.03323 0.03268 0.04990 D75 -0.47955 0.00037 0.00000 0.09384 0.09373 -0.38583 D76 2.67057 0.00051 0.00000 0.07988 0.08025 2.75082 D77 -1.22098 0.00068 0.00000 0.05829 0.05576 -1.16522 D78 1.93915 0.00105 0.00000 0.05027 0.04758 1.98673 D79 3.13553 -0.00008 0.00000 0.03152 0.03226 -3.11540 D80 0.01246 0.00029 0.00000 0.02350 0.02409 0.03655 D81 0.46795 -0.00016 0.00000 0.03370 0.03448 0.50243 D82 -2.65511 0.00020 0.00000 0.02568 0.02630 -2.62881 D83 -0.00174 -0.00007 0.00000 -0.00266 -0.00330 -0.00504 D84 -3.12947 0.00024 0.00000 -0.00754 -0.00879 -3.13826 D85 -0.00919 -0.00016 0.00000 -0.01831 -0.01782 -0.02701 D86 3.13932 -0.00004 0.00000 -0.02984 -0.02863 3.11069 Item Value Threshold Converged? Maximum Force 0.022133 0.000450 NO RMS Force 0.002468 0.000300 NO Maximum Displacement 0.318982 0.001800 NO RMS Displacement 0.084697 0.001200 NO Predicted change in Energy=-4.045225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106500 -0.330664 -1.096697 2 6 0 0.033606 -1.226594 -1.199440 3 6 0 0.824620 0.986569 -0.733354 4 6 0 -1.233906 -0.787252 -0.840799 5 6 0 -1.636224 0.646884 -0.961677 6 6 0 -0.450244 1.573342 -1.238412 7 6 0 0.125929 0.526483 1.259671 8 6 0 -0.704907 -0.614989 1.224782 9 6 0 0.138417 -1.773366 1.633400 10 6 0 1.455792 0.083699 1.757370 11 8 0 2.507595 0.639040 2.024894 12 8 0 -0.072043 -2.973046 1.746969 13 1 0 2.141626 -0.698423 -1.168180 14 1 0 0.224275 -2.288093 -1.421548 15 1 0 1.642845 1.677545 -0.475493 16 1 0 -2.063312 -1.503154 -0.725975 17 1 0 -2.393463 0.742831 -1.787257 18 1 0 -2.156904 0.975868 -0.021300 19 1 0 -0.640679 2.600987 -0.840150 20 1 0 -0.333026 1.673843 -2.355653 21 1 0 -0.217726 1.555064 1.373828 22 1 0 -1.782638 -0.646385 1.402765 23 8 0 1.417789 -1.334514 1.949547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401552 0.000000 3 C 1.395198 2.396044 0.000000 4 C 2.398219 1.388607 2.719469 0.000000 5 C 2.914852 2.520869 2.494648 1.494395 0.000000 6 C 2.463488 2.841702 1.491531 2.518854 1.530181 7 C 2.692339 3.021428 2.161480 2.826132 2.837968 8 C 2.958260 2.606974 2.956136 2.139191 2.690776 9 C 3.236047 2.887027 3.699951 2.996223 3.967541 10 C 2.905064 3.533016 2.723463 3.839728 4.155834 11 O 3.556364 4.471861 3.249787 4.923955 5.107926 12 O 4.056794 3.426745 4.757578 3.581084 4.784069 13 H 1.100837 2.173405 2.182379 3.392533 4.015550 14 H 2.171492 1.101121 3.399623 2.171655 3.505286 15 H 2.169438 3.398201 1.101559 3.805833 3.471445 16 H 3.399982 2.167422 3.812994 1.101642 2.204681 17 H 3.725454 3.180381 3.395022 2.140446 1.124366 18 H 3.676045 3.322226 3.065390 2.152230 1.124121 19 H 3.422430 3.903091 2.182854 3.439779 2.196451 20 H 2.770425 3.143848 2.108162 3.027103 2.167058 21 H 3.378318 3.797696 2.418654 3.379887 2.879498 22 H 3.833290 3.225966 3.745309 2.313986 2.698993 23 O 3.222455 3.441472 3.596836 3.888060 4.661347 6 7 8 9 10 6 C 0.000000 7 C 2.769171 0.000000 8 C 3.304689 1.412255 0.000000 9 C 4.449076 2.330050 1.489966 0.000000 10 C 3.850548 1.487380 2.332474 2.280249 0.000000 11 O 4.502322 2.504111 3.540189 3.403818 1.219124 12 O 5.452080 3.538835 2.496723 1.223284 3.417320 13 H 3.447266 3.384951 3.719675 3.607936 3.104984 14 H 3.924181 3.888502 3.265841 3.099197 4.153016 15 H 2.230230 2.576194 3.695753 4.315034 2.749729 16 H 3.511325 3.585386 2.537628 3.238406 4.590119 17 H 2.183364 3.959534 3.710428 4.943941 5.274049 18 H 2.179684 2.655966 2.488341 3.945226 4.124463 19 H 1.118451 3.049672 3.822378 5.085312 4.180793 20 H 1.127860 3.820686 4.265743 5.293208 4.758716 21 H 2.622631 1.090462 2.229056 3.357478 2.261124 22 H 3.698415 2.244710 1.092780 2.239136 3.338592 23 O 4.701942 2.368152 2.355597 1.389004 1.431679 11 12 13 14 15 11 O 0.000000 12 O 4.447351 0.000000 13 H 3.481159 4.309563 0.000000 14 H 5.065532 3.255221 2.503493 0.000000 15 H 2.842222 5.432142 2.524643 4.316671 0.000000 16 H 5.748867 3.498741 4.304026 2.516547 4.890316 17 H 6.209963 5.629164 4.798698 4.021542 4.345825 18 H 5.104695 4.802847 4.753519 4.275997 3.890595 19 H 4.687146 6.171415 4.328387 4.998927 2.490020 20 H 5.322513 6.204288 3.627897 4.108537 2.727468 21 H 2.947942 4.545793 4.136007 4.772771 2.626160 22 H 4.521666 2.908258 4.691729 3.834012 4.545596 23 O 2.255720 2.223830 3.263247 3.701090 3.873496 16 17 18 19 20 16 H 0.000000 17 H 2.505946 0.000000 18 H 2.578929 1.796907 0.000000 19 H 4.345215 2.724336 2.368642 0.000000 20 H 3.967751 2.331364 3.043502 1.803052 0.000000 21 H 4.143435 3.922501 2.458100 2.484862 3.733153 22 H 2.311788 3.532601 2.190831 4.108547 4.648714 23 O 4.393736 5.727539 4.690472 5.244794 5.536273 21 22 23 21 H 0.000000 22 H 2.701141 0.000000 23 O 3.369870 3.318919 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771978 0.388334 1.504558 2 6 0 0.909797 -0.988424 1.281192 3 6 0 1.231162 1.259315 0.516066 4 6 0 1.401374 -1.415317 0.054675 5 6 0 2.339349 -0.579423 -0.754460 6 6 0 2.456345 0.853957 -0.231782 7 6 0 -0.200074 0.665373 -0.990849 8 6 0 -0.335774 -0.740340 -0.995499 9 6 0 -1.561532 -1.056659 -0.209714 10 6 0 -1.377042 1.215402 -0.266618 11 8 0 -1.790161 2.333689 -0.011607 12 8 0 -2.113148 -2.100211 0.111442 13 1 0 0.196714 0.752405 2.369639 14 1 0 0.501772 -1.706227 2.009713 15 1 0 0.992103 2.333312 0.569109 16 1 0 1.348242 -2.477937 -0.231037 17 1 0 3.352328 -1.067350 -0.754155 18 1 0 2.002698 -0.560637 -1.826822 19 1 0 2.713548 1.563660 -1.057070 20 1 0 3.307156 0.892539 0.507610 21 1 0 0.343194 1.250337 -1.733671 22 1 0 -0.008849 -1.427366 -1.779898 23 8 0 -2.166992 0.120767 0.210309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2669884 0.8572010 0.6492965 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0570622401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 -0.026259 0.001090 -0.001814 Ang= -3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.459025549814E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001548588 -0.001839225 -0.003052833 2 6 0.006828244 0.000956095 -0.005342775 3 6 0.001114540 -0.001418723 -0.001959413 4 6 -0.002475176 0.000959922 0.003288970 5 6 0.002256944 0.003953241 -0.002575949 6 6 -0.004941429 -0.006872015 -0.001179987 7 6 0.002397850 -0.003924669 0.005045740 8 6 -0.000887660 0.006774902 0.002440020 9 6 -0.009699238 -0.008523700 -0.003468968 10 6 -0.003270771 -0.009375832 0.000592472 11 8 -0.000502825 -0.002664096 -0.000014736 12 8 -0.000120492 0.001321256 0.000208734 13 1 -0.000495223 0.000573717 0.000834516 14 1 -0.000543382 -0.000031780 0.001128595 15 1 -0.000848162 0.000519310 0.000464393 16 1 -0.000267467 -0.001306853 -0.002419521 17 1 0.001806388 -0.000007312 -0.000957159 18 1 -0.001119041 0.000450105 -0.001088152 19 1 0.000243219 -0.001596974 0.002864595 20 1 -0.000638713 0.001794911 0.000190931 21 1 0.000967431 0.001475056 0.000839615 22 1 -0.000829546 0.000831252 0.002641843 23 8 0.012573098 0.017951411 0.001519070 ------------------------------------------------------------------- Cartesian Forces: Max 0.017951411 RMS 0.004047649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012454662 RMS 0.001859722 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05791 0.00039 0.00409 0.00926 0.00994 Eigenvalues --- 0.01092 0.01214 0.01496 0.01624 0.01875 Eigenvalues --- 0.01938 0.02305 0.02607 0.02653 0.02883 Eigenvalues --- 0.03089 0.03592 0.03809 0.03909 0.03987 Eigenvalues --- 0.04317 0.04478 0.04908 0.05135 0.05665 Eigenvalues --- 0.06130 0.06690 0.06933 0.07838 0.08064 Eigenvalues --- 0.08709 0.08754 0.09576 0.09831 0.10660 Eigenvalues --- 0.12534 0.14369 0.15948 0.16495 0.26361 Eigenvalues --- 0.28774 0.31117 0.32817 0.32932 0.33243 Eigenvalues --- 0.33643 0.33918 0.34466 0.35127 0.35190 Eigenvalues --- 0.35740 0.35908 0.36614 0.41623 0.46347 Eigenvalues --- 0.48843 0.49801 0.50880 0.54265 0.64014 Eigenvalues --- 1.07066 1.24945 1.28303 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D67 D11 1 0.56168 0.54486 -0.14783 0.14528 -0.14446 D35 D5 D17 D76 D36 1 0.14154 0.13740 -0.13262 0.12502 0.12247 RFO step: Lambda0=1.446019829D-04 Lambda=-5.16745330D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05964145 RMS(Int)= 0.00170614 Iteration 2 RMS(Cart)= 0.00232608 RMS(Int)= 0.00045147 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00045146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64855 -0.00342 0.00000 -0.00746 -0.00718 2.64137 R2 2.63654 -0.00001 0.00000 0.00277 0.00314 2.63968 R3 2.08028 -0.00071 0.00000 -0.00106 -0.00106 2.07922 R4 2.62409 0.00465 0.00000 0.00884 0.00874 2.63283 R5 2.08082 -0.00029 0.00000 -0.00077 -0.00077 2.08005 R6 2.81859 0.00025 0.00000 0.00055 0.00072 2.81930 R7 4.08460 0.00298 0.00000 -0.02040 -0.02038 4.06422 R8 2.08165 -0.00020 0.00000 -0.00012 -0.00012 2.08153 R9 2.82400 0.00009 0.00000 -0.00097 -0.00105 2.82295 R10 4.04249 0.00615 0.00000 0.04910 0.04888 4.09136 R11 2.08180 0.00080 0.00000 0.00131 0.00131 2.08311 R12 2.89162 -0.00654 0.00000 -0.01648 -0.01641 2.87521 R13 2.12474 -0.00051 0.00000 -0.00006 -0.00006 2.12469 R14 2.12428 -0.00026 0.00000 -0.00051 -0.00051 2.12377 R15 2.11357 -0.00049 0.00000 0.00212 0.00212 2.11569 R16 2.13135 -0.00010 0.00000 -0.00129 -0.00129 2.13005 R17 2.66878 -0.00194 0.00000 -0.00103 -0.00175 2.66702 R18 2.81074 -0.00120 0.00000 -0.00014 -0.00019 2.81055 R19 2.06068 0.00117 0.00000 0.00403 0.00403 2.06470 R20 2.81563 0.00108 0.00000 -0.00012 -0.00027 2.81536 R21 2.06505 0.00122 0.00000 0.00198 0.00198 2.06703 R22 2.31167 -0.00126 0.00000 -0.00506 -0.00506 2.30661 R23 2.62484 0.01143 0.00000 0.03913 0.03937 2.66421 R24 2.30381 -0.00165 0.00000 0.00277 0.00277 2.30658 R25 2.70548 -0.01245 0.00000 -0.03682 -0.03651 2.66897 A1 2.05777 -0.00016 0.00000 -0.00149 -0.00175 2.05602 A2 2.09612 0.00069 0.00000 0.00541 0.00532 2.10145 A3 2.12033 -0.00060 0.00000 -0.00704 -0.00700 2.11333 A4 2.06868 -0.00056 0.00000 -0.00085 -0.00160 2.06708 A5 2.09263 0.00089 0.00000 0.00629 0.00654 2.09917 A6 2.11199 -0.00037 0.00000 -0.00800 -0.00772 2.10427 A7 2.04420 -0.00067 0.00000 0.00224 0.00170 2.04591 A8 1.67546 0.00239 0.00000 0.02885 0.02879 1.70425 A9 2.09799 -0.00006 0.00000 0.00154 0.00180 2.09979 A10 1.69076 -0.00063 0.00000 0.00592 0.00539 1.69615 A11 2.05712 0.00062 0.00000 -0.00534 -0.00505 2.05208 A12 1.72924 -0.00150 0.00000 -0.03054 -0.03023 1.69901 A13 2.12761 -0.00043 0.00000 -0.00973 -0.01061 2.11700 A14 1.61996 0.00107 0.00000 0.02968 0.02955 1.64950 A15 2.10428 -0.00030 0.00000 -0.00867 -0.00931 2.09497 A16 1.63825 -0.00061 0.00000 -0.00305 -0.00340 1.63484 A17 2.01461 0.00027 0.00000 0.00357 0.00364 2.01825 A18 1.70910 0.00108 0.00000 0.02389 0.02440 1.73350 A19 1.96818 -0.00073 0.00000 0.00662 0.00495 1.97314 A20 1.89927 0.00101 0.00000 -0.00224 -0.00167 1.89760 A21 1.91547 -0.00002 0.00000 -0.00322 -0.00278 1.91270 A22 1.91509 -0.00046 0.00000 -0.00453 -0.00396 1.91113 A23 1.91038 0.00028 0.00000 0.00068 0.00112 1.91150 A24 1.85180 -0.00004 0.00000 0.00239 0.00213 1.85393 A25 1.94233 0.00220 0.00000 0.01852 0.01701 1.95933 A26 1.96754 -0.00115 0.00000 -0.02062 -0.02004 1.94751 A27 1.85631 -0.00028 0.00000 0.00446 0.00462 1.86093 A28 1.93900 -0.00109 0.00000 -0.01006 -0.00949 1.92950 A29 1.88983 -0.00035 0.00000 0.00515 0.00535 1.89518 A30 1.86351 0.00066 0.00000 0.00364 0.00345 1.86696 A31 1.91711 -0.00101 0.00000 -0.01214 -0.01349 1.90362 A32 1.65378 -0.00015 0.00000 0.01449 0.01518 1.66896 A33 1.56842 0.00060 0.00000 0.00980 0.01034 1.57876 A34 1.86884 0.00131 0.00000 0.00293 0.00300 1.87185 A35 2.18901 -0.00031 0.00000 0.00066 0.00066 2.18967 A36 2.12650 -0.00083 0.00000 -0.00994 -0.00999 2.11651 A37 1.80742 0.00026 0.00000 0.02798 0.02604 1.83347 A38 1.92002 -0.00083 0.00000 -0.06561 -0.06459 1.85543 A39 1.48175 0.00126 0.00000 0.03967 0.04005 1.52180 A40 1.86359 -0.00089 0.00000 -0.00158 -0.00112 1.86247 A41 2.21355 0.00026 0.00000 0.00034 -0.00067 2.21288 A42 2.08427 0.00025 0.00000 -0.00358 -0.00304 2.08123 A43 2.33302 0.00140 0.00000 0.01728 0.01747 2.35050 A44 1.91571 -0.00335 0.00000 -0.00940 -0.00981 1.90590 A45 2.03441 0.00195 0.00000 -0.00794 -0.00774 2.02667 A46 2.35917 0.00105 0.00000 -0.00640 -0.00627 2.35289 A47 1.89239 0.00284 0.00000 0.00866 0.00842 1.90080 A48 2.03162 -0.00388 0.00000 -0.00226 -0.00214 2.02948 A49 1.88270 0.00009 0.00000 0.00008 0.00013 1.88283 D1 -0.08184 0.00072 0.00000 0.02606 0.02590 -0.05594 D2 -3.07436 0.00110 0.00000 0.04593 0.04616 -3.02820 D3 2.91844 0.00009 0.00000 0.00104 0.00057 2.91901 D4 -0.07408 0.00047 0.00000 0.02092 0.02082 -0.05326 D5 -0.61817 -0.00013 0.00000 -0.01697 -0.01710 -0.63527 D6 1.14278 0.00031 0.00000 0.00590 0.00526 1.14804 D7 2.96082 0.00002 0.00000 -0.01180 -0.01204 2.94878 D8 2.66680 0.00040 0.00000 0.00735 0.00736 2.67416 D9 -1.85543 0.00084 0.00000 0.03021 0.02972 -1.82571 D10 -0.03740 0.00055 0.00000 0.01251 0.01242 -0.02498 D11 0.50206 0.00072 0.00000 0.03679 0.03648 0.53855 D12 -1.17907 0.00082 0.00000 0.02280 0.02343 -1.15564 D13 -2.94039 -0.00105 0.00000 -0.02193 -0.02151 -2.96190 D14 -2.79032 0.00044 0.00000 0.01796 0.01743 -2.77289 D15 1.81173 0.00055 0.00000 0.00397 0.00438 1.81611 D16 0.05041 -0.00132 0.00000 -0.04076 -0.04056 0.00986 D17 0.87205 0.00077 0.00000 -0.04653 -0.04669 0.82535 D18 3.06411 0.00017 0.00000 -0.06133 -0.06160 3.00251 D19 -1.18260 0.00017 0.00000 -0.06529 -0.06536 -1.24796 D20 -0.87972 -0.00148 0.00000 -0.08325 -0.08308 -0.96279 D21 1.31234 -0.00208 0.00000 -0.09804 -0.09798 1.21436 D22 -2.93436 -0.00208 0.00000 -0.10201 -0.10174 -3.03611 D23 -2.69648 0.00046 0.00000 -0.04986 -0.04991 -2.74639 D24 -0.50442 -0.00014 0.00000 -0.06466 -0.06482 -0.56924 D25 1.53206 -0.00014 0.00000 -0.06862 -0.06858 1.46348 D26 -0.74741 -0.00108 0.00000 -0.07035 -0.07060 -0.81801 D27 1.17379 0.00006 0.00000 -0.06383 -0.06419 1.10961 D28 -2.98098 -0.00073 0.00000 -0.07216 -0.07221 -3.05319 D29 1.31768 -0.00142 0.00000 -0.06137 -0.06184 1.25585 D30 -3.04430 -0.00028 0.00000 -0.05486 -0.05542 -3.09972 D31 -0.91588 -0.00107 0.00000 -0.06319 -0.06345 -0.97933 D32 -2.87572 -0.00128 0.00000 -0.07244 -0.07253 -2.94825 D33 -0.95452 -0.00015 0.00000 -0.06593 -0.06611 -1.02063 D34 1.17390 -0.00093 0.00000 -0.07426 -0.07414 1.09975 D35 -0.20027 -0.00133 0.00000 -0.10007 -0.09995 -0.30022 D36 1.92886 -0.00168 0.00000 -0.10302 -0.10289 1.82598 D37 -2.33498 -0.00116 0.00000 -0.10320 -0.10280 -2.43778 D38 1.47076 -0.00050 0.00000 -0.06810 -0.06862 1.40215 D39 -2.68329 -0.00085 0.00000 -0.07105 -0.07155 -2.75484 D40 -0.66395 -0.00034 0.00000 -0.07122 -0.07147 -0.73542 D41 -3.05543 0.00044 0.00000 -0.04233 -0.04239 -3.09782 D42 -0.92630 0.00009 0.00000 -0.04527 -0.04533 -0.97162 D43 1.09304 0.00060 0.00000 -0.04545 -0.04524 1.04780 D44 1.27136 -0.00127 0.00000 -0.07838 -0.07938 1.19199 D45 -0.71508 -0.00004 0.00000 -0.06284 -0.06318 -0.77827 D46 -2.80064 -0.00069 0.00000 -0.06683 -0.06661 -2.86725 D47 -0.86235 -0.00090 0.00000 -0.07156 -0.07175 -0.93410 D48 -2.84879 0.00034 0.00000 -0.05603 -0.05556 -2.90435 D49 1.34884 -0.00031 0.00000 -0.06001 -0.05898 1.28985 D50 -2.89311 -0.00122 0.00000 -0.07808 -0.07843 -2.97154 D51 1.40363 0.00002 0.00000 -0.06254 -0.06223 1.34140 D52 -0.68193 -0.00063 0.00000 -0.06653 -0.06566 -0.74758 D53 -0.44486 0.00072 0.00000 0.09812 0.09828 -0.34658 D54 -2.65270 0.00138 0.00000 0.11886 0.11907 -2.53363 D55 1.58938 0.00141 0.00000 0.11706 0.11709 1.70647 D56 -2.56506 0.00024 0.00000 0.09973 0.09990 -2.46516 D57 1.51029 0.00091 0.00000 0.12047 0.12068 1.63097 D58 -0.53081 0.00094 0.00000 0.11867 0.11870 -0.41210 D59 1.69271 0.00039 0.00000 0.09903 0.09894 1.79165 D60 -0.51513 0.00105 0.00000 0.11977 0.11973 -0.39540 D61 -2.55623 0.00108 0.00000 0.11797 0.11775 -2.43848 D62 -0.30275 0.00116 0.00000 0.08646 0.08642 -0.21633 D63 1.72399 -0.00002 0.00000 0.02473 0.02495 1.74894 D64 -1.93989 -0.00073 0.00000 0.01402 0.01459 -1.92530 D65 -2.07801 0.00116 0.00000 0.07350 0.07326 -2.00475 D66 -0.05126 -0.00002 0.00000 0.01178 0.01178 -0.03948 D67 2.56804 -0.00073 0.00000 0.00106 0.00142 2.56946 D68 1.52438 0.00096 0.00000 0.08997 0.08952 1.61391 D69 -2.73206 -0.00022 0.00000 0.02824 0.02805 -2.70400 D70 -0.11275 -0.00093 0.00000 0.01753 0.01769 -0.09507 D71 1.23383 0.00048 0.00000 -0.00394 -0.00320 1.23063 D72 -1.91271 0.00083 0.00000 -0.00375 -0.00282 -1.91553 D73 -3.08675 -0.00037 0.00000 -0.01095 -0.01133 -3.09808 D74 0.04990 -0.00003 0.00000 -0.01076 -0.01096 0.03894 D75 -0.38583 -0.00005 0.00000 -0.02346 -0.02355 -0.40938 D76 2.75082 0.00030 0.00000 -0.02327 -0.02318 2.72764 D77 -1.16522 -0.00078 0.00000 -0.01495 -0.01574 -1.18096 D78 1.98673 -0.00039 0.00000 -0.00800 -0.00882 1.97791 D79 -3.11540 -0.00025 0.00000 -0.01587 -0.01571 -3.13111 D80 0.03655 0.00015 0.00000 -0.00892 -0.00879 0.02776 D81 0.50243 0.00036 0.00000 -0.00744 -0.00706 0.49537 D82 -2.62881 0.00076 0.00000 -0.00049 -0.00014 -2.62895 D83 -0.00504 -0.00027 0.00000 0.00184 0.00166 -0.00338 D84 -3.13826 0.00005 0.00000 0.00729 0.00697 -3.13129 D85 -0.02701 0.00025 0.00000 0.00550 0.00570 -0.02131 D86 3.11069 0.00053 0.00000 0.00563 0.00598 3.11667 Item Value Threshold Converged? Maximum Force 0.012455 0.000450 NO RMS Force 0.001860 0.000300 NO Maximum Displacement 0.217560 0.001800 NO RMS Displacement 0.059535 0.001200 NO Predicted change in Energy=-3.404341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111347 -0.315504 -1.119471 2 6 0 0.059200 -1.231474 -1.207198 3 6 0 0.807205 0.990596 -0.728551 4 6 0 -1.217107 -0.813239 -0.836764 5 6 0 -1.649191 0.606259 -1.009654 6 6 0 -0.483675 1.563719 -1.209133 7 6 0 0.174361 0.548478 1.278817 8 6 0 -0.710673 -0.550534 1.251771 9 6 0 0.082562 -1.749121 1.643864 10 6 0 1.494236 0.040590 1.739232 11 8 0 2.577560 0.550935 1.975444 12 8 0 -0.165464 -2.937040 1.775034 13 1 0 2.154471 -0.656357 -1.198984 14 1 0 0.264017 -2.294411 -1.406657 15 1 0 1.613231 1.695449 -0.470096 16 1 0 -2.030381 -1.549957 -0.732001 17 1 0 -2.341013 0.667818 -1.893805 18 1 0 -2.251180 0.928285 -0.116935 19 1 0 -0.699907 2.551603 -0.728743 20 1 0 -0.360543 1.754712 -2.313163 21 1 0 -0.114824 1.591673 1.426727 22 1 0 -1.785393 -0.531257 1.454411 23 8 0 1.405081 -1.355549 1.933148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397752 0.000000 3 C 1.396860 2.392950 0.000000 4 C 2.397783 1.393234 2.713553 0.000000 5 C 2.912435 2.516919 2.502122 1.493842 0.000000 6 C 2.466498 2.847423 1.491911 2.515256 1.521496 7 C 2.715914 3.059700 2.150694 2.875090 2.926736 8 C 2.999631 2.665129 2.932696 2.165057 2.707957 9 C 3.278670 2.897768 3.695877 2.952716 3.948157 10 C 2.906130 3.515527 2.732120 3.836165 4.213964 11 O 3.532562 4.432644 3.261755 4.916196 5.174871 12 O 4.108631 3.442838 4.758186 3.526750 4.744565 13 H 1.100278 2.172784 2.179194 3.394607 4.012218 14 H 2.171755 1.100713 3.397963 2.170801 3.497408 15 H 2.171982 3.394880 1.101497 3.799839 3.481502 16 H 3.397714 2.166470 3.808715 1.102335 2.207185 17 H 3.672235 3.136839 3.372429 2.138698 1.124336 18 H 3.722725 3.345309 3.119564 2.149504 1.123851 19 H 3.413739 3.888037 2.169822 3.406073 2.182754 20 H 2.806628 3.211954 2.111518 3.083477 2.163029 21 H 3.409390 3.864971 2.420052 3.481669 3.043234 22 H 3.881047 3.313155 3.715229 2.377382 2.717372 23 O 3.238280 3.418855 3.598123 3.852581 4.673045 6 7 8 9 10 6 C 0.000000 7 C 2.766518 0.000000 8 C 3.252328 1.411327 0.000000 9 C 4.408528 2.328228 1.489822 0.000000 10 C 3.863277 1.487280 2.334238 2.281443 0.000000 11 O 4.531933 2.502131 3.542514 3.409577 1.220589 12 O 5.409560 3.537025 2.503291 1.220603 3.409129 13 H 3.447993 3.392928 3.771796 3.683575 3.091078 14 H 3.934873 3.911755 3.325412 3.104182 4.106372 15 H 2.227227 2.538619 3.661939 4.321671 2.762943 16 H 3.509264 3.647972 2.583762 3.185738 4.589091 17 H 2.172814 4.050541 3.746604 4.922440 5.319917 18 H 2.172729 2.824116 2.536420 3.964249 4.273348 19 H 1.119574 2.967685 3.680463 4.973706 4.148536 20 H 1.127175 3.826676 4.259754 5.303891 4.774970 21 H 2.661689 1.092594 2.230402 3.353657 2.256677 22 H 3.630132 2.244393 1.093828 2.237933 3.341272 23 O 4.686518 2.359690 2.364051 1.409837 1.412358 11 12 13 14 15 11 O 0.000000 12 O 4.441881 0.000000 13 H 3.422507 4.407765 0.000000 14 H 4.988696 3.274230 2.510013 0.000000 15 H 2.867144 5.446496 2.520955 4.314686 0.000000 16 H 5.742571 3.418645 4.304600 2.504722 4.886426 17 H 6.259162 5.584657 4.737678 3.974706 4.326548 18 H 5.276095 4.782310 4.805381 4.286650 3.955621 19 H 4.696498 6.056379 4.319677 4.987241 2.480021 20 H 5.336074 6.226070 3.657861 4.196097 2.701147 21 H 2.938224 4.542369 4.134936 4.824234 2.568050 22 H 4.525260 2.918006 4.751704 3.936306 4.495842 23 O 2.238565 2.234440 3.295558 3.652094 3.889409 16 17 18 19 20 16 H 0.000000 17 H 2.522857 0.000000 18 H 2.562955 1.798105 0.000000 19 H 4.311956 2.756673 2.327214 0.000000 20 H 4.026074 2.297708 3.013455 1.805710 0.000000 21 H 4.266064 4.103091 2.717902 2.431016 3.751498 22 H 2.424493 3.599590 2.194618 3.930454 4.631465 23 O 4.352380 5.724754 4.773571 5.175179 5.551785 21 22 23 21 H 0.000000 22 H 2.701555 0.000000 23 O 3.354503 3.329831 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789324 0.473246 1.495392 2 6 0 0.918045 -0.909228 1.334431 3 6 0 1.217423 1.293638 0.449014 4 6 0 1.399733 -1.393745 0.120215 5 6 0 2.370347 -0.607312 -0.698928 6 6 0 2.429881 0.861122 -0.305091 7 6 0 -0.239332 0.680646 -1.009612 8 6 0 -0.315648 -0.728570 -1.021047 9 6 0 -1.518088 -1.098971 -0.223231 10 6 0 -1.419882 1.180131 -0.255412 11 8 0 -1.860377 2.284653 0.019966 12 8 0 -2.044296 -2.152751 0.096965 13 1 0 0.224495 0.884705 2.345262 14 1 0 0.497738 -1.596705 2.084289 15 1 0 0.973244 2.367729 0.449154 16 1 0 1.353602 -2.472755 -0.100584 17 1 0 3.390604 -1.066900 -0.589458 18 1 0 2.102143 -0.693756 -1.786878 19 1 0 2.605464 1.502765 -1.205597 20 1 0 3.309186 1.013008 0.383587 21 1 0 0.249814 1.295102 -1.769179 22 1 0 0.023316 -1.396496 -1.818190 23 8 0 -2.160380 0.075293 0.219721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620983 0.8562212 0.6498564 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7196640417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.009959 -0.001075 -0.009773 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491923402808E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000394017 -0.000955941 0.000586234 2 6 0.001330721 0.000850857 -0.001047867 3 6 0.000035586 -0.000733648 -0.000968515 4 6 -0.000106553 0.000684884 0.001855783 5 6 -0.000486821 -0.000490184 0.000606243 6 6 -0.000064365 -0.001293225 -0.000437805 7 6 -0.000178766 -0.000206930 -0.000078321 8 6 -0.000297092 0.001227875 -0.000129239 9 6 0.001321124 -0.000810983 0.000078747 10 6 -0.000820218 -0.002901404 0.000450171 11 8 0.000025921 -0.000310534 -0.000072419 12 8 0.000102104 0.000290801 -0.000006889 13 1 -0.000064163 0.000136293 -0.000043141 14 1 -0.000070759 -0.000028097 0.000126656 15 1 -0.000216806 0.000525739 -0.000437640 16 1 0.000379850 -0.000280494 0.000172328 17 1 0.000948701 -0.000416743 -0.000747601 18 1 -0.000951220 0.000087301 -0.000555002 19 1 0.000156308 -0.000635917 0.001492172 20 1 -0.000234901 0.001588546 0.000144017 21 1 0.000519370 0.000250384 -0.000145784 22 1 0.000189973 0.000967960 -0.000150169 23 8 -0.001123980 0.002453458 -0.000691959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901404 RMS 0.000805299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002552604 RMS 0.000400614 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05803 0.00058 0.00275 0.00940 0.01017 Eigenvalues --- 0.01111 0.01237 0.01498 0.01622 0.01885 Eigenvalues --- 0.01955 0.02339 0.02626 0.02669 0.02913 Eigenvalues --- 0.03143 0.03606 0.03844 0.03907 0.03994 Eigenvalues --- 0.04316 0.04483 0.04924 0.05142 0.05685 Eigenvalues --- 0.06168 0.06696 0.06943 0.07840 0.08070 Eigenvalues --- 0.08558 0.08782 0.09581 0.09758 0.10733 Eigenvalues --- 0.12581 0.14396 0.15962 0.16569 0.26475 Eigenvalues --- 0.28777 0.31247 0.32825 0.32934 0.33266 Eigenvalues --- 0.33658 0.33922 0.34475 0.35141 0.35192 Eigenvalues --- 0.35752 0.35911 0.36683 0.41624 0.46357 Eigenvalues --- 0.49079 0.50035 0.50952 0.54278 0.64122 Eigenvalues --- 1.07267 1.24948 1.28303 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D67 D35 1 0.56377 0.54406 -0.14756 0.14515 0.14376 D11 D5 D17 D36 D76 1 -0.14270 0.13741 -0.13030 0.12545 0.12301 RFO step: Lambda0=2.746898169D-06 Lambda=-2.61064354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08712213 RMS(Int)= 0.00331654 Iteration 2 RMS(Cart)= 0.00436085 RMS(Int)= 0.00090457 Iteration 3 RMS(Cart)= 0.00000950 RMS(Int)= 0.00090455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64137 -0.00099 0.00000 -0.00274 -0.00189 2.63948 R2 2.63968 -0.00003 0.00000 -0.00866 -0.00859 2.63110 R3 2.07922 -0.00010 0.00000 0.00044 0.00044 2.07966 R4 2.63283 0.00075 0.00000 -0.00216 -0.00143 2.63140 R5 2.08005 -0.00001 0.00000 0.00075 0.00075 2.08080 R6 2.81930 -0.00033 0.00000 -0.00418 -0.00433 2.81497 R7 4.06422 -0.00022 0.00000 0.04740 0.04705 4.11127 R8 2.08153 0.00008 0.00000 0.00320 0.00320 2.08473 R9 2.82295 -0.00068 0.00000 -0.00535 -0.00537 2.81758 R10 4.09136 -0.00063 0.00000 -0.05709 -0.05716 4.03420 R11 2.08311 -0.00008 0.00000 -0.00101 -0.00101 2.08210 R12 2.87521 -0.00016 0.00000 0.01778 0.01760 2.89281 R13 2.12469 -0.00002 0.00000 0.00191 0.00191 2.12660 R14 2.12377 0.00009 0.00000 -0.00062 -0.00062 2.12315 R15 2.11569 0.00005 0.00000 0.00345 0.00345 2.11914 R16 2.13005 0.00010 0.00000 -0.00076 -0.00076 2.12929 R17 2.66702 -0.00101 0.00000 -0.00218 -0.00314 2.66388 R18 2.81055 -0.00018 0.00000 0.00395 0.00398 2.81453 R19 2.06470 0.00008 0.00000 -0.00039 -0.00039 2.06431 R20 2.81536 0.00038 0.00000 0.00026 0.00005 2.81540 R21 2.06703 -0.00020 0.00000 -0.00372 -0.00372 2.06332 R22 2.30661 -0.00030 0.00000 0.00036 0.00036 2.30697 R23 2.66421 -0.00144 0.00000 -0.01143 -0.01124 2.65297 R24 2.30658 -0.00012 0.00000 0.00050 0.00050 2.30708 R25 2.66897 -0.00255 0.00000 -0.01160 -0.01126 2.65771 A1 2.05602 -0.00012 0.00000 0.00259 0.00130 2.05732 A2 2.10145 0.00016 0.00000 -0.00044 0.00013 2.10158 A3 2.11333 -0.00004 0.00000 0.00076 0.00127 2.11460 A4 2.06708 0.00002 0.00000 0.00591 0.00527 2.07235 A5 2.09917 0.00007 0.00000 -0.00224 -0.00201 2.09716 A6 2.10427 -0.00010 0.00000 -0.00263 -0.00227 2.10200 A7 2.04591 0.00028 0.00000 0.04066 0.03895 2.08486 A8 1.70425 0.00040 0.00000 -0.03029 -0.02994 1.67431 A9 2.09979 -0.00006 0.00000 -0.00426 -0.00374 2.09605 A10 1.69615 -0.00070 0.00000 -0.03567 -0.03597 1.66018 A11 2.05208 -0.00012 0.00000 -0.02214 -0.02138 2.03069 A12 1.69901 0.00005 0.00000 0.03236 0.03295 1.73196 A13 2.11700 0.00014 0.00000 -0.00298 -0.00401 2.11299 A14 1.64950 0.00043 0.00000 0.03108 0.03093 1.68043 A15 2.09497 -0.00008 0.00000 -0.00261 -0.00209 2.09288 A16 1.63484 -0.00045 0.00000 0.00000 -0.00091 1.63393 A17 2.01825 -0.00008 0.00000 0.00527 0.00584 2.02408 A18 1.73350 0.00009 0.00000 -0.03180 -0.03086 1.70265 A19 1.97314 -0.00018 0.00000 0.01037 0.00688 1.98001 A20 1.89760 0.00023 0.00000 -0.00823 -0.00717 1.89043 A21 1.91270 -0.00022 0.00000 0.00108 0.00204 1.91473 A22 1.91113 -0.00022 0.00000 -0.01027 -0.00886 1.90227 A23 1.91150 0.00038 0.00000 0.00662 0.00726 1.91876 A24 1.85393 0.00002 0.00000 -0.00037 -0.00088 1.85305 A25 1.95933 0.00014 0.00000 0.01633 0.01228 1.97161 A26 1.94751 -0.00024 0.00000 -0.01490 -0.01354 1.93397 A27 1.86093 0.00001 0.00000 0.00372 0.00461 1.86554 A28 1.92950 -0.00005 0.00000 -0.00849 -0.00748 1.92203 A29 1.89518 0.00015 0.00000 0.00918 0.01045 1.90563 A30 1.86696 0.00000 0.00000 -0.00569 -0.00627 1.86069 A31 1.90362 0.00005 0.00000 0.00336 0.00008 1.90370 A32 1.66896 0.00020 0.00000 0.04670 0.04859 1.71755 A33 1.57876 -0.00022 0.00000 -0.04854 -0.04752 1.53124 A34 1.87185 -0.00042 0.00000 -0.00892 -0.00908 1.86276 A35 2.18967 0.00025 0.00000 0.00879 0.00874 2.19841 A36 2.11651 0.00019 0.00000 0.00355 0.00393 2.12044 A37 1.83347 0.00008 0.00000 0.02027 0.01734 1.85080 A38 1.85543 -0.00025 0.00000 -0.05502 -0.05376 1.80167 A39 1.52180 0.00008 0.00000 0.00092 0.00266 1.52446 A40 1.86247 -0.00013 0.00000 0.00587 0.00648 1.86895 A41 2.21288 -0.00008 0.00000 -0.01241 -0.01273 2.20015 A42 2.08123 0.00026 0.00000 0.02205 0.02155 2.10278 A43 2.35050 0.00022 0.00000 -0.00075 -0.00051 2.34998 A44 1.90590 -0.00034 0.00000 -0.00452 -0.00503 1.90088 A45 2.02667 0.00012 0.00000 0.00536 0.00561 2.03228 A46 2.35289 0.00012 0.00000 -0.00140 -0.00132 2.35157 A47 1.90080 0.00039 0.00000 0.00310 0.00293 1.90374 A48 2.02948 -0.00051 0.00000 -0.00168 -0.00160 2.02788 A49 1.88283 0.00050 0.00000 0.00529 0.00532 1.88816 D1 -0.05594 0.00004 0.00000 0.00793 0.00839 -0.04755 D2 -3.02820 0.00012 0.00000 0.00132 0.00188 -3.02632 D3 2.91901 0.00000 0.00000 0.02750 0.02759 2.94660 D4 -0.05326 0.00008 0.00000 0.02089 0.02109 -0.03217 D5 -0.63527 0.00021 0.00000 0.04883 0.04975 -0.58552 D6 1.14804 -0.00030 0.00000 0.00103 -0.00032 1.14772 D7 2.94878 -0.00001 0.00000 0.01924 0.01898 2.96776 D8 2.67416 0.00023 0.00000 0.02924 0.03051 2.70467 D9 -1.82571 -0.00028 0.00000 -0.01856 -0.01956 -1.84528 D10 -0.02498 0.00001 0.00000 -0.00035 -0.00026 -0.02524 D11 0.53855 0.00002 0.00000 0.01431 0.01411 0.55265 D12 -1.15564 0.00026 0.00000 -0.00458 -0.00339 -1.15903 D13 -2.96190 -0.00009 0.00000 0.01432 0.01444 -2.94746 D14 -2.77289 -0.00005 0.00000 0.02099 0.02066 -2.75223 D15 1.81611 0.00019 0.00000 0.00210 0.00316 1.81928 D16 0.00986 -0.00016 0.00000 0.02100 0.02099 0.03085 D17 0.82535 -0.00035 0.00000 -0.13753 -0.13783 0.68752 D18 3.00251 -0.00049 0.00000 -0.14778 -0.14886 2.85365 D19 -1.24796 -0.00062 0.00000 -0.16031 -0.16079 -1.40876 D20 -0.96279 -0.00049 0.00000 -0.09277 -0.09105 -1.05385 D21 1.21436 -0.00063 0.00000 -0.10301 -0.10209 1.11228 D22 -3.03611 -0.00076 0.00000 -0.11555 -0.11402 3.13306 D23 -2.74639 -0.00012 0.00000 -0.10472 -0.10435 -2.85075 D24 -0.56924 -0.00026 0.00000 -0.11497 -0.11538 -0.68462 D25 1.46348 -0.00039 0.00000 -0.12750 -0.12732 1.33616 D26 -0.81801 -0.00020 0.00000 -0.10727 -0.10712 -0.92513 D27 1.10961 -0.00056 0.00000 -0.09721 -0.09677 1.01284 D28 -3.05319 -0.00039 0.00000 -0.09623 -0.09644 3.13356 D29 1.25585 0.00002 0.00000 -0.07983 -0.08003 1.17581 D30 -3.09972 -0.00034 0.00000 -0.06977 -0.06969 3.11378 D31 -0.97933 -0.00016 0.00000 -0.06879 -0.06935 -1.04869 D32 -2.94825 -0.00024 0.00000 -0.10344 -0.10349 -3.05175 D33 -1.02063 -0.00061 0.00000 -0.09338 -0.09315 -1.11378 D34 1.09975 -0.00043 0.00000 -0.09239 -0.09282 1.00694 D35 -0.30022 -0.00022 0.00000 -0.09951 -0.09972 -0.39994 D36 1.82598 -0.00046 0.00000 -0.11156 -0.11155 1.71443 D37 -2.43778 -0.00042 0.00000 -0.11601 -0.11548 -2.55326 D38 1.40215 0.00003 0.00000 -0.06329 -0.06444 1.33771 D39 -2.75484 -0.00021 0.00000 -0.07534 -0.07627 -2.83111 D40 -0.73542 -0.00017 0.00000 -0.07979 -0.08020 -0.81562 D41 -3.09782 -0.00011 0.00000 -0.09807 -0.09859 3.08677 D42 -0.97162 -0.00035 0.00000 -0.11013 -0.11042 -1.08204 D43 1.04780 -0.00031 0.00000 -0.11458 -0.11435 0.93345 D44 1.19199 -0.00046 0.00000 -0.10620 -0.10643 1.08555 D45 -0.77827 -0.00024 0.00000 -0.09866 -0.09849 -0.87675 D46 -2.86725 -0.00051 0.00000 -0.11598 -0.11634 -2.98359 D47 -0.93410 -0.00060 0.00000 -0.10705 -0.10636 -1.04046 D48 -2.90435 -0.00038 0.00000 -0.09951 -0.09842 -3.00277 D49 1.28985 -0.00064 0.00000 -0.11683 -0.11627 1.17358 D50 -2.97154 -0.00043 0.00000 -0.10754 -0.10763 -3.07917 D51 1.34140 -0.00021 0.00000 -0.10000 -0.09969 1.24171 D52 -0.74758 -0.00047 0.00000 -0.11732 -0.11754 -0.86513 D53 -0.34658 0.00049 0.00000 0.15542 0.15545 -0.19113 D54 -2.53363 0.00073 0.00000 0.16928 0.16985 -2.36378 D55 1.70647 0.00068 0.00000 0.17556 0.17556 1.88203 D56 -2.46516 0.00048 0.00000 0.16630 0.16633 -2.29883 D57 1.63097 0.00072 0.00000 0.18016 0.18072 1.81170 D58 -0.41210 0.00067 0.00000 0.18644 0.18643 -0.22568 D59 1.79165 0.00036 0.00000 0.16882 0.16834 1.95999 D60 -0.39540 0.00061 0.00000 0.18268 0.18273 -0.21267 D61 -2.43848 0.00055 0.00000 0.18896 0.18844 -2.25004 D62 -0.21633 0.00023 0.00000 0.11910 0.11968 -0.09665 D63 1.74894 -0.00007 0.00000 0.06856 0.06942 1.81837 D64 -1.92530 0.00010 0.00000 0.10651 0.10753 -1.81777 D65 -2.00475 0.00016 0.00000 0.06882 0.06860 -1.93615 D66 -0.03948 -0.00014 0.00000 0.01827 0.01834 -0.02114 D67 2.56946 0.00002 0.00000 0.05622 0.05645 2.62591 D68 1.61391 0.00011 0.00000 0.06146 0.06073 1.67464 D69 -2.70400 -0.00019 0.00000 0.01091 0.01047 -2.69353 D70 -0.09507 -0.00002 0.00000 0.04886 0.04858 -0.04649 D71 1.23063 -0.00009 0.00000 -0.03942 -0.03742 1.19321 D72 -1.91553 0.00010 0.00000 -0.03451 -0.03223 -1.94776 D73 -3.09808 -0.00005 0.00000 -0.02038 -0.02116 -3.11924 D74 0.03894 0.00013 0.00000 -0.01548 -0.01596 0.02298 D75 -0.40938 0.00002 0.00000 -0.01146 -0.01190 -0.42127 D76 2.72764 0.00020 0.00000 -0.00655 -0.00670 2.72094 D77 -1.18096 -0.00004 0.00000 -0.00784 -0.00945 -1.19041 D78 1.97791 0.00006 0.00000 -0.01399 -0.01612 1.96179 D79 -3.13111 0.00004 0.00000 -0.00911 -0.00829 -3.13940 D80 0.02776 0.00014 0.00000 -0.01526 -0.01496 0.01280 D81 0.49537 0.00000 0.00000 -0.03163 -0.03174 0.46363 D82 -2.62895 0.00010 0.00000 -0.03778 -0.03841 -2.66736 D83 -0.00338 -0.00005 0.00000 0.00577 0.00509 0.00171 D84 -3.13129 0.00003 0.00000 0.00095 -0.00017 -3.13145 D85 -0.02131 -0.00004 0.00000 0.00558 0.00633 -0.01497 D86 3.11667 0.00010 0.00000 0.00945 0.01044 3.12711 Item Value Threshold Converged? Maximum Force 0.002553 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.327281 0.001800 NO RMS Displacement 0.086988 0.001200 NO Predicted change in Energy=-2.293931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137868 -0.275266 -1.137930 2 6 0 0.115373 -1.225992 -1.177193 3 6 0 0.802154 1.027346 -0.778707 4 6 0 -1.169825 -0.842826 -0.802436 5 6 0 -1.656669 0.547214 -1.034482 6 6 0 -0.528660 1.573824 -1.165045 7 6 0 0.232180 0.556466 1.267413 8 6 0 -0.717047 -0.485605 1.252993 9 6 0 -0.008318 -1.728951 1.667042 10 6 0 1.518889 -0.041936 1.719703 11 8 0 2.641110 0.390757 1.929172 12 8 0 -0.338653 -2.894190 1.820150 13 1 0 2.188816 -0.582551 -1.248407 14 1 0 0.353073 -2.287235 -1.349546 15 1 0 1.595085 1.767029 -0.575823 16 1 0 -1.948196 -1.607301 -0.648559 17 1 0 -2.269403 0.554330 -1.978365 18 1 0 -2.354074 0.847557 -0.206396 19 1 0 -0.771110 2.491485 -0.567837 20 1 0 -0.448506 1.901136 -2.240247 21 1 0 0.016859 1.618430 1.405889 22 1 0 -1.791011 -0.379017 1.418519 23 8 0 1.333985 -1.419031 1.937383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396753 0.000000 3 C 1.392316 2.389140 0.000000 4 C 2.400027 1.392476 2.717868 0.000000 5 C 2.914895 2.510927 2.518284 1.490998 0.000000 6 C 2.489415 2.872959 1.489618 2.526416 1.530810 7 C 2.701430 3.027689 2.175593 2.864946 2.977676 8 C 3.033392 2.673369 2.953776 2.134808 2.679953 9 C 3.360776 2.891010 3.773026 2.869257 3.898233 10 C 2.892350 3.429848 2.810538 3.772505 4.244620 11 O 3.480006 4.317723 3.334608 4.848365 5.222895 12 O 4.217715 3.460216 4.840861 3.431748 4.661475 13 H 1.100509 2.172154 2.176056 3.398103 4.013712 14 H 2.169955 1.101111 3.393225 2.169070 3.488901 15 H 2.167021 3.392546 1.103192 3.808861 3.503173 16 H 3.396703 2.164062 3.810869 1.101799 2.208135 17 H 3.606114 3.081976 3.331274 2.131649 1.125349 18 H 3.784461 3.367523 3.212730 2.148279 1.123524 19 H 3.409415 3.869987 2.159474 3.366251 2.186815 20 H 2.910053 3.350667 2.112761 3.180712 2.178677 21 H 3.363594 3.843534 2.395522 3.513219 3.147000 22 H 3.889026 3.330072 3.678336 2.352367 2.625484 23 O 3.286976 3.350055 3.693880 3.756020 4.652108 6 7 8 9 10 6 C 0.000000 7 C 2.744221 0.000000 8 C 3.181768 1.409664 0.000000 9 C 4.381758 2.332526 1.489847 0.000000 10 C 3.889076 1.489387 2.326816 2.276215 0.000000 11 O 4.584896 2.503663 3.535880 3.403138 1.220852 12 O 5.376862 3.540960 2.503224 1.220796 3.405276 13 H 3.470098 3.384544 3.835420 3.826418 3.090428 14 H 3.964754 3.866488 3.341293 3.089027 3.977535 15 H 2.212420 2.592391 3.710105 4.452328 2.923627 16 H 3.521562 3.620342 2.527811 3.023232 4.481039 17 H 2.175097 4.097926 3.732687 4.859514 5.327514 18 H 2.186002 2.990912 2.566513 3.956101 4.415982 19 H 1.121401 2.849391 3.490187 4.836178 4.110372 20 H 1.126773 3.817742 4.239266 5.351468 4.829842 21 H 2.628551 1.092385 2.233598 3.357648 2.260838 22 H 3.475906 2.234114 1.091860 2.249907 3.340625 23 O 4.695922 2.359115 2.355081 1.403892 1.406401 11 12 13 14 15 11 O 0.000000 12 O 4.436412 0.000000 13 H 3.353940 4.598676 0.000000 14 H 4.812146 3.300584 2.507215 0.000000 15 H 3.043566 5.586322 2.515037 4.310255 0.000000 16 H 5.630156 3.215779 4.304044 2.499906 4.893488 17 H 6.277638 5.481679 4.658439 3.917561 4.286261 18 H 5.451713 4.708447 4.875330 4.296784 4.071579 19 H 4.721372 5.907198 4.321346 4.971018 2.474627 20 H 5.404723 6.284429 3.756050 4.356412 2.639044 21 H 2.944095 4.545519 4.075169 4.791626 2.537727 22 H 4.527363 2.932020 4.795096 3.987552 4.477562 23 O 2.232482 2.233284 3.402895 3.538343 4.066369 16 17 18 19 20 16 H 0.000000 17 H 2.558165 0.000000 18 H 2.527166 1.798061 0.000000 19 H 4.265219 2.826135 2.310609 0.000000 20 H 4.134207 2.279942 2.979559 1.802649 0.000000 21 H 4.299714 4.220484 2.969012 2.297545 3.686570 22 H 2.409605 3.555111 2.112314 3.636700 4.515306 23 O 4.182732 5.675530 4.830630 5.098989 5.626133 21 22 23 21 H 0.000000 22 H 2.694133 0.000000 23 O 3.353129 3.334134 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830564 0.612853 1.465095 2 6 0 0.852287 -0.782301 1.401914 3 6 0 1.315726 1.321759 0.369370 4 6 0 1.300369 -1.392658 0.233292 5 6 0 2.346263 -0.754004 -0.616003 6 6 0 2.445340 0.761446 -0.423716 7 6 0 -0.232631 0.679426 -1.017426 8 6 0 -0.304822 -0.728353 -1.007461 9 6 0 -1.516882 -1.098892 -0.224354 10 6 0 -1.418428 1.174837 -0.264614 11 8 0 -1.858976 2.278527 0.015148 12 8 0 -2.043119 -2.153356 0.094274 13 1 0 0.316485 1.125105 2.292405 14 1 0 0.380070 -1.379503 2.197405 15 1 0 1.167573 2.413175 0.306973 16 1 0 1.156485 -2.475441 0.088939 17 1 0 3.339066 -1.220690 -0.365095 18 1 0 2.153283 -0.991199 -1.697115 19 1 0 2.525359 1.272212 -1.418831 20 1 0 3.391431 1.002229 0.138914 21 1 0 0.256289 1.291289 -1.778929 22 1 0 0.081970 -1.397199 -1.778949 23 8 0 -2.157246 0.074245 0.205292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604868 0.8586785 0.6513371 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8671941753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 0.022918 0.000305 0.008047 Ang= 2.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504446312345E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001264520 0.000386559 -0.001852530 2 6 0.000446160 -0.002176160 -0.002139951 3 6 0.000955968 0.000868257 0.000908968 4 6 0.000278798 0.000486331 0.001046653 5 6 0.002753181 0.004337940 -0.002930755 6 6 -0.003761320 -0.004585098 0.000146263 7 6 0.001338263 -0.000717051 0.002115460 8 6 0.000438464 0.002213192 -0.000586490 9 6 -0.003398369 -0.000837182 -0.000379465 10 6 0.000392605 0.004256851 -0.001514037 11 8 -0.000031710 0.000070050 0.000284524 12 8 0.000165742 0.000327385 0.000040198 13 1 -0.000099234 0.000192891 0.000425433 14 1 -0.000020579 -0.000023111 0.000392046 15 1 -0.000503096 -0.000685603 0.000797272 16 1 -0.000632994 -0.000756675 -0.001372503 17 1 0.000821039 -0.000283399 -0.000234993 18 1 -0.000053248 0.000872815 -0.000980502 19 1 -0.000011766 -0.000813461 0.000542513 20 1 -0.000846844 0.000079362 0.000292145 21 1 0.000565562 -0.000183150 0.000965925 22 1 -0.001106554 -0.000327903 0.002469505 23 8 0.003574450 -0.002702840 0.001564322 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585098 RMS 0.001589464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005611773 RMS 0.000877995 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05844 0.00148 0.00362 0.00940 0.01018 Eigenvalues --- 0.01063 0.01131 0.01507 0.01670 0.01922 Eigenvalues --- 0.01976 0.02352 0.02631 0.02677 0.02929 Eigenvalues --- 0.03217 0.03613 0.03866 0.03911 0.04028 Eigenvalues --- 0.04319 0.04487 0.04936 0.05153 0.05834 Eigenvalues --- 0.06194 0.06747 0.06972 0.07864 0.08089 Eigenvalues --- 0.08661 0.08861 0.09632 0.09831 0.10805 Eigenvalues --- 0.12800 0.14480 0.16020 0.16755 0.26546 Eigenvalues --- 0.28842 0.31584 0.32833 0.32935 0.33292 Eigenvalues --- 0.33721 0.33928 0.34512 0.35160 0.35200 Eigenvalues --- 0.35798 0.35934 0.36764 0.41682 0.46407 Eigenvalues --- 0.49313 0.50282 0.51094 0.54314 0.64223 Eigenvalues --- 1.07394 1.24962 1.28313 Eigenvectors required to have negative eigenvalues: R10 R7 D67 D35 D11 1 0.57371 0.53489 0.14869 0.14547 -0.14270 D69 D5 D17 D36 D82 1 -0.14222 0.13886 -0.12986 0.12800 -0.11811 RFO step: Lambda0=5.338763351D-06 Lambda=-1.81024548D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04603486 RMS(Int)= 0.00123886 Iteration 2 RMS(Cart)= 0.00156241 RMS(Int)= 0.00028277 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00028276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 -0.00021 0.00000 0.00425 0.00432 2.64380 R2 2.63110 0.00017 0.00000 0.00019 0.00036 2.63146 R3 2.07966 -0.00019 0.00000 -0.00002 -0.00002 2.07964 R4 2.63140 0.00060 0.00000 -0.00141 -0.00151 2.62989 R5 2.08080 -0.00004 0.00000 -0.00107 -0.00107 2.07973 R6 2.81497 0.00053 0.00000 -0.00070 -0.00051 2.81446 R7 4.11127 0.00047 0.00000 -0.00892 -0.00900 4.10227 R8 2.08473 -0.00067 0.00000 -0.00321 -0.00321 2.08152 R9 2.81758 0.00131 0.00000 -0.00060 -0.00064 2.81694 R10 4.03420 0.00415 0.00000 0.07015 0.07009 4.10429 R11 2.08210 0.00078 0.00000 0.00233 0.00233 2.08443 R12 2.89281 -0.00561 0.00000 -0.02159 -0.02141 2.87140 R13 2.12660 -0.00025 0.00000 0.00164 0.00164 2.12824 R14 2.12315 -0.00046 0.00000 -0.00141 -0.00141 2.12174 R15 2.11914 -0.00037 0.00000 0.00151 0.00151 2.12065 R16 2.12929 -0.00032 0.00000 -0.00024 -0.00024 2.12905 R17 2.66388 0.00021 0.00000 -0.00483 -0.00528 2.65860 R18 2.81453 -0.00049 0.00000 -0.00414 -0.00417 2.81036 R19 2.06431 -0.00017 0.00000 -0.00026 -0.00026 2.06405 R20 2.81540 0.00049 0.00000 0.00195 0.00187 2.81728 R21 2.06332 0.00143 0.00000 0.00354 0.00354 2.06685 R22 2.30697 -0.00035 0.00000 -0.00082 -0.00082 2.30615 R23 2.65297 0.00383 0.00000 0.00915 0.00929 2.66226 R24 2.30708 0.00004 0.00000 -0.00069 -0.00069 2.30638 R25 2.65771 0.00315 0.00000 0.00952 0.00969 2.66741 A1 2.05732 0.00050 0.00000 0.00538 0.00514 2.06246 A2 2.10158 0.00003 0.00000 -0.00024 -0.00020 2.10137 A3 2.11460 -0.00056 0.00000 -0.00707 -0.00696 2.10763 A4 2.07235 -0.00114 0.00000 -0.00963 -0.01012 2.06223 A5 2.09716 0.00061 0.00000 0.00289 0.00316 2.10032 A6 2.10200 0.00052 0.00000 0.00612 0.00632 2.10832 A7 2.08486 -0.00124 0.00000 -0.00306 -0.00359 2.08127 A8 1.67431 0.00065 0.00000 0.02313 0.02333 1.69764 A9 2.09605 0.00027 0.00000 0.00451 0.00472 2.10078 A10 1.66018 0.00102 0.00000 0.00149 0.00134 1.66152 A11 2.03069 0.00081 0.00000 0.00485 0.00502 2.03571 A12 1.73196 -0.00130 0.00000 -0.04116 -0.04114 1.69081 A13 2.11299 -0.00022 0.00000 -0.00893 -0.00955 2.10344 A14 1.68043 -0.00010 0.00000 0.00560 0.00586 1.68629 A15 2.09288 -0.00043 0.00000 -0.00305 -0.00305 2.08984 A16 1.63393 0.00055 0.00000 0.00903 0.00875 1.64269 A17 2.02408 0.00028 0.00000 0.00344 0.00374 2.02782 A18 1.70265 0.00067 0.00000 0.01011 0.01008 1.71272 A19 1.98001 0.00002 0.00000 0.00314 0.00159 1.98160 A20 1.89043 -0.00012 0.00000 -0.01229 -0.01180 1.87863 A21 1.91473 0.00067 0.00000 0.00746 0.00791 1.92264 A22 1.90227 0.00032 0.00000 0.00261 0.00298 1.90525 A23 1.91876 -0.00093 0.00000 -0.00155 -0.00104 1.91772 A24 1.85305 0.00004 0.00000 0.00025 0.00004 1.85309 A25 1.97161 0.00136 0.00000 0.01161 0.01037 1.98198 A26 1.93397 -0.00033 0.00000 -0.00872 -0.00829 1.92567 A27 1.86554 -0.00003 0.00000 0.00451 0.00483 1.87037 A28 1.92203 -0.00067 0.00000 -0.00159 -0.00108 1.92095 A29 1.90563 -0.00074 0.00000 -0.00351 -0.00333 1.90230 A30 1.86069 0.00036 0.00000 -0.00291 -0.00310 1.85759 A31 1.90370 -0.00080 0.00000 -0.01941 -0.01974 1.88396 A32 1.71755 -0.00042 0.00000 -0.00597 -0.00581 1.71174 A33 1.53124 0.00077 0.00000 0.01724 0.01746 1.54870 A34 1.86276 0.00139 0.00000 0.00919 0.00925 1.87201 A35 2.19841 -0.00048 0.00000 0.00507 0.00498 2.20339 A36 2.12044 -0.00083 0.00000 -0.01233 -0.01227 2.10817 A37 1.85080 0.00009 0.00000 0.01756 0.01682 1.86763 A38 1.80167 -0.00024 0.00000 -0.04257 -0.04210 1.75957 A39 1.52446 0.00089 0.00000 0.03382 0.03373 1.55819 A40 1.86895 -0.00003 0.00000 -0.00395 -0.00376 1.86519 A41 2.20015 -0.00016 0.00000 0.00163 0.00090 2.20105 A42 2.10278 -0.00023 0.00000 -0.00479 -0.00438 2.09841 A43 2.34998 0.00009 0.00000 0.00107 0.00118 2.35116 A44 1.90088 0.00003 0.00000 0.00248 0.00227 1.90315 A45 2.03228 -0.00012 0.00000 -0.00355 -0.00345 2.02884 A46 2.35157 0.00012 0.00000 0.00289 0.00294 2.35452 A47 1.90374 -0.00024 0.00000 -0.00301 -0.00316 1.90058 A48 2.02788 0.00012 0.00000 0.00012 0.00018 2.02805 A49 1.88816 -0.00114 0.00000 -0.00441 -0.00438 1.88377 D1 -0.04755 0.00051 0.00000 0.03153 0.03133 -0.01622 D2 -3.02632 0.00055 0.00000 0.03524 0.03507 -2.99125 D3 2.94660 0.00018 0.00000 0.01634 0.01614 2.96274 D4 -0.03217 0.00023 0.00000 0.02005 0.01988 -0.01229 D5 -0.58552 -0.00045 0.00000 -0.01322 -0.01322 -0.59874 D6 1.14772 0.00087 0.00000 0.00154 0.00135 1.14907 D7 2.96776 -0.00019 0.00000 -0.03158 -0.03160 2.93616 D8 2.70467 -0.00018 0.00000 0.00147 0.00142 2.70609 D9 -1.84528 0.00115 0.00000 0.01623 0.01599 -1.82928 D10 -0.02524 0.00008 0.00000 -0.01688 -0.01696 -0.04219 D11 0.55265 0.00061 0.00000 0.02220 0.02189 0.57454 D12 -1.15903 0.00006 0.00000 0.00977 0.00985 -1.14917 D13 -2.94746 -0.00056 0.00000 -0.00485 -0.00487 -2.95233 D14 -2.75223 0.00057 0.00000 0.01816 0.01781 -2.73442 D15 1.81928 0.00003 0.00000 0.00573 0.00578 1.82505 D16 0.03085 -0.00059 0.00000 -0.00888 -0.00895 0.02190 D17 0.68752 0.00045 0.00000 -0.05361 -0.05378 0.63375 D18 2.85365 0.00033 0.00000 -0.05375 -0.05390 2.79975 D19 -1.40876 0.00057 0.00000 -0.05920 -0.05917 -1.46793 D20 -1.05385 -0.00068 0.00000 -0.08083 -0.08102 -1.13487 D21 1.11228 -0.00079 0.00000 -0.08097 -0.08114 1.03114 D22 3.13306 -0.00055 0.00000 -0.08642 -0.08641 3.04664 D23 -2.85075 0.00009 0.00000 -0.03592 -0.03604 -2.88679 D24 -0.68462 -0.00002 0.00000 -0.03606 -0.03616 -0.72078 D25 1.33616 0.00022 0.00000 -0.04150 -0.04143 1.29473 D26 -0.92513 -0.00039 0.00000 -0.03066 -0.03101 -0.95614 D27 1.01284 0.00073 0.00000 -0.02878 -0.02893 0.98391 D28 3.13356 -0.00001 0.00000 -0.03895 -0.03901 3.09455 D29 1.17581 -0.00136 0.00000 -0.02971 -0.03040 1.14541 D30 3.11378 -0.00025 0.00000 -0.02783 -0.02832 3.08546 D31 -1.04869 -0.00099 0.00000 -0.03800 -0.03840 -1.08708 D32 -3.05175 -0.00054 0.00000 -0.03207 -0.03223 -3.08398 D33 -1.11378 0.00057 0.00000 -0.03019 -0.03015 -1.14393 D34 1.00694 -0.00016 0.00000 -0.04035 -0.04023 0.96671 D35 -0.39994 -0.00127 0.00000 -0.09021 -0.09004 -0.48998 D36 1.71443 -0.00092 0.00000 -0.09355 -0.09355 1.62088 D37 -2.55326 -0.00058 0.00000 -0.09607 -0.09586 -2.64912 D38 1.33771 -0.00108 0.00000 -0.07947 -0.07940 1.25831 D39 -2.83111 -0.00074 0.00000 -0.08281 -0.08290 -2.91401 D40 -0.81562 -0.00040 0.00000 -0.08533 -0.08521 -0.90083 D41 3.08677 -0.00001 0.00000 -0.06303 -0.06299 3.02378 D42 -1.08204 0.00033 0.00000 -0.06637 -0.06650 -1.14854 D43 0.93345 0.00067 0.00000 -0.06888 -0.06880 0.86464 D44 1.08555 0.00034 0.00000 -0.03427 -0.03456 1.05099 D45 -0.87675 0.00044 0.00000 -0.01908 -0.01921 -0.89596 D46 -2.98359 0.00048 0.00000 -0.01881 -0.01860 -3.00219 D47 -1.04046 0.00049 0.00000 -0.02752 -0.02724 -1.06770 D48 -3.00277 0.00059 0.00000 -0.01233 -0.01189 -3.01466 D49 1.17358 0.00063 0.00000 -0.01206 -0.01128 1.16231 D50 -3.07917 0.00002 0.00000 -0.03405 -0.03418 -3.11335 D51 1.24171 0.00011 0.00000 -0.01885 -0.01882 1.22288 D52 -0.86513 0.00015 0.00000 -0.01858 -0.01822 -0.88334 D53 -0.19113 0.00025 0.00000 0.09496 0.09506 -0.09607 D54 -2.36378 0.00019 0.00000 0.09908 0.09915 -2.26463 D55 1.88203 0.00056 0.00000 0.10557 0.10545 1.98748 D56 -2.29883 0.00015 0.00000 0.10670 0.10693 -2.19190 D57 1.81170 0.00009 0.00000 0.11081 0.11102 1.92271 D58 -0.22568 0.00047 0.00000 0.11731 0.11732 -0.10836 D59 1.95999 0.00044 0.00000 0.10578 0.10576 2.06575 D60 -0.21267 0.00038 0.00000 0.10989 0.10985 -0.10282 D61 -2.25004 0.00076 0.00000 0.11639 0.11615 -2.13389 D62 -0.09665 0.00042 0.00000 0.04288 0.04272 -0.05393 D63 1.81837 0.00018 0.00000 0.00086 0.00088 1.81925 D64 -1.81777 -0.00074 0.00000 -0.01545 -0.01527 -1.83305 D65 -1.93615 0.00061 0.00000 0.05349 0.05334 -1.88281 D66 -0.02114 0.00037 0.00000 0.01147 0.01151 -0.00963 D67 2.62591 -0.00055 0.00000 -0.00484 -0.00464 2.62126 D68 1.67464 0.00056 0.00000 0.05266 0.05236 1.72700 D69 -2.69353 0.00032 0.00000 0.01064 0.01053 -2.68300 D70 -0.04649 -0.00060 0.00000 -0.00567 -0.00562 -0.05211 D71 1.19321 0.00054 0.00000 0.02046 0.02070 1.21391 D72 -1.94776 0.00028 0.00000 0.00966 0.00993 -1.93783 D73 -3.11924 -0.00009 0.00000 -0.00024 -0.00034 -3.11957 D74 0.02298 -0.00035 0.00000 -0.01104 -0.01110 0.01188 D75 -0.42127 0.00002 0.00000 0.00588 0.00578 -0.41549 D76 2.72094 -0.00023 0.00000 -0.00493 -0.00498 2.71596 D77 -1.19041 -0.00031 0.00000 -0.00845 -0.00859 -1.19900 D78 1.96179 -0.00031 0.00000 -0.00848 -0.00859 1.95320 D79 -3.13940 -0.00030 0.00000 -0.00842 -0.00843 3.13535 D80 0.01280 -0.00029 0.00000 -0.00845 -0.00843 0.00437 D81 0.46363 0.00054 0.00000 0.00463 0.00479 0.46842 D82 -2.66736 0.00054 0.00000 0.00460 0.00480 -2.66256 D83 0.00171 0.00006 0.00000 0.00138 0.00137 0.00308 D84 -3.13145 0.00005 0.00000 0.00134 0.00135 -3.13011 D85 -0.01497 0.00019 0.00000 0.00590 0.00590 -0.00908 D86 3.12711 -0.00001 0.00000 -0.00265 -0.00260 3.12451 Item Value Threshold Converged? Maximum Force 0.005612 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.219283 0.001800 NO RMS Displacement 0.045979 0.001200 NO Predicted change in Energy=-1.120114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126358 -0.273664 -1.150160 2 6 0 0.114548 -1.239460 -1.178181 3 6 0 0.787887 1.022167 -0.768928 4 6 0 -1.169979 -0.855893 -0.804506 5 6 0 -1.659306 0.524152 -1.083980 6 6 0 -0.550883 1.562224 -1.135255 7 6 0 0.262931 0.574602 1.289372 8 6 0 -0.711393 -0.440206 1.277330 9 6 0 -0.024749 -1.703823 1.670255 10 6 0 1.547378 -0.051807 1.701089 11 8 0 2.682298 0.354860 1.891254 12 8 0 -0.379144 -2.861339 1.824676 13 1 0 2.179853 -0.567082 -1.273267 14 1 0 0.362649 -2.300114 -1.335205 15 1 0 1.574414 1.760638 -0.546845 16 1 0 -1.945164 -1.623843 -0.643184 17 1 0 -2.192105 0.502937 -2.075968 18 1 0 -2.428007 0.823773 -0.322436 19 1 0 -0.811219 2.436008 -0.480995 20 1 0 -0.471875 1.962724 -2.185343 21 1 0 0.083724 1.640027 1.449883 22 1 0 -1.779739 -0.310415 1.472366 23 8 0 1.335446 -1.430794 1.915322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399038 0.000000 3 C 1.392508 2.394959 0.000000 4 C 2.394083 1.391677 2.713229 0.000000 5 C 2.898415 2.503149 2.517147 1.490661 0.000000 6 C 2.486733 2.879944 1.489349 2.517929 1.519481 7 C 2.723303 3.066213 2.170828 2.912709 3.054560 8 C 3.049224 2.711184 2.928061 2.171898 2.721086 9 C 3.365285 2.889399 3.747134 2.855693 3.901469 10 C 2.890692 3.428370 2.798433 3.782670 4.286158 11 O 3.473642 4.307741 3.333265 4.855212 5.265947 12 O 4.220456 3.448387 4.813560 3.399975 4.643344 13 H 1.100500 2.174079 2.172012 3.394778 3.995717 14 H 2.173475 1.100544 3.396918 2.171719 3.482513 15 H 2.168669 3.395642 1.101492 3.800568 3.503477 16 H 3.393266 2.162495 3.806146 1.103034 2.211312 17 H 3.531632 3.026981 3.295194 2.123152 1.126218 18 H 3.810906 3.384348 3.252797 2.153208 1.122775 19 H 3.397691 3.853852 2.153832 3.327158 2.176702 20 H 2.937241 3.407676 2.116100 3.215379 2.166213 21 H 3.392569 3.898605 2.408468 3.589382 3.271665 22 H 3.914638 3.387749 3.659491 2.419401 2.691823 23 O 3.283268 3.331211 3.677233 3.742344 4.667566 6 7 8 9 10 6 C 0.000000 7 C 2.741625 0.000000 8 C 3.139436 1.406871 0.000000 9 C 4.337599 2.327886 1.490838 0.000000 10 C 3.879773 1.487179 2.330766 2.280722 0.000000 11 O 4.590309 2.502776 3.539233 3.408096 1.220486 12 O 5.325279 3.536170 2.504369 1.220363 3.408846 13 H 3.465531 3.397816 3.857582 3.849256 3.084206 14 H 3.973938 3.893885 3.382035 3.088435 3.959488 15 H 2.214154 2.549189 3.660087 4.413088 2.887714 16 H 3.512432 3.666554 2.571296 3.007722 4.490519 17 H 2.168096 4.166276 3.785054 4.858128 5.343934 18 H 2.174760 3.146610 2.665268 4.016865 4.545874 19 H 1.122198 2.784390 3.372577 4.731237 4.063704 20 H 1.126644 3.813197 4.221557 5.339394 4.820795 21 H 2.663028 1.092250 2.233687 3.352859 2.251153 22 H 3.437521 2.233661 1.093732 2.249608 3.344981 23 O 4.671447 2.358753 2.361747 1.408806 1.411530 11 12 13 14 15 11 O 0.000000 12 O 4.440810 0.000000 13 H 3.334159 4.627022 0.000000 14 H 4.779090 3.293945 2.511865 0.000000 15 H 3.024557 5.550060 2.512474 4.310405 0.000000 16 H 5.634896 3.173980 4.304592 2.502446 4.883792 17 H 6.286540 5.460788 4.572011 3.864272 4.255196 18 H 5.588874 4.731593 4.906213 4.309540 4.116728 19 H 4.707802 5.793504 4.311931 4.953634 2.480263 20 H 5.399322 6.273790 3.776700 4.426168 2.629223 21 H 2.932413 4.540596 4.084193 4.833139 2.494719 22 H 4.530765 2.931383 4.825219 4.053540 4.429087 23 O 2.236772 2.234836 3.409710 3.502568 4.037897 16 17 18 19 20 16 H 0.000000 17 H 2.576246 0.000000 18 H 2.515321 1.798183 0.000000 19 H 4.218355 2.861389 2.288765 0.000000 20 H 4.172805 2.258790 2.931567 1.801097 0.000000 21 H 4.376091 4.347873 3.180594 2.272179 3.691570 22 H 2.495598 3.663640 2.219897 3.506634 4.500722 23 O 4.164808 5.666863 4.924857 5.030176 5.621195 21 22 23 21 H 0.000000 22 H 2.697633 0.000000 23 O 3.348640 3.340036 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827763 0.642030 1.456093 2 6 0 0.861938 -0.756003 1.415538 3 6 0 1.277905 1.343267 0.340425 4 6 0 1.325491 -1.368196 0.254890 5 6 0 2.389522 -0.724714 -0.567204 6 6 0 2.405987 0.790882 -0.459864 7 6 0 -0.273187 0.697360 -1.034133 8 6 0 -0.290466 -0.709399 -1.038094 9 6 0 -1.476990 -1.129689 -0.239273 10 6 0 -1.451226 1.150870 -0.247840 11 8 0 -1.920416 2.236824 0.052409 12 8 0 -1.965193 -2.203713 0.072841 13 1 0 0.316306 1.162925 2.279611 14 1 0 0.387308 -1.347064 2.213393 15 1 0 1.091773 2.425176 0.250351 16 1 0 1.198387 -2.455757 0.121697 17 1 0 3.381101 -1.130683 -0.220324 18 1 0 2.285448 -1.030151 -1.642611 19 1 0 2.418612 1.249233 -1.484112 20 1 0 3.360516 1.112381 0.044953 21 1 0 0.170063 1.339899 -1.798124 22 1 0 0.097673 -1.356577 -1.829775 23 8 0 -2.150342 0.018409 0.222464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557102 0.8599137 0.6526331 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6983839047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.000786 -0.000654 -0.011750 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513079647278E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000447865 0.000975600 0.000316900 2 6 -0.000528594 0.001184552 0.000164757 3 6 0.000485606 -0.001103547 -0.001466803 4 6 -0.000944177 -0.001189460 -0.000491742 5 6 -0.001555714 -0.001566922 -0.000175637 6 6 0.000809694 0.002294418 0.000004017 7 6 -0.001085178 -0.000484928 0.000588394 8 6 0.001285501 0.000326683 0.002419856 9 6 0.000100764 0.000580555 -0.000197470 10 6 0.000003867 -0.002314713 0.000512291 11 8 -0.000087494 -0.000077420 -0.000010104 12 8 -0.000088044 -0.000248864 0.000136635 13 1 -0.000015591 -0.000272000 0.000336373 14 1 0.000057860 0.000012436 0.000250224 15 1 0.000473119 0.000255589 -0.000728071 16 1 0.000101607 0.000498814 0.000151764 17 1 0.000287664 -0.000140552 -0.000130161 18 1 -0.000135561 -0.000375687 0.000150823 19 1 0.000034866 -0.000173806 0.000303702 20 1 0.000062566 0.000338676 0.000000846 21 1 -0.000087178 0.000284108 -0.000126871 22 1 0.000314727 -0.000292523 -0.001644382 23 8 0.000061825 0.001488990 -0.000365339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419856 RMS 0.000786397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296192 RMS 0.000360209 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 13 17 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05769 0.00082 0.00330 0.00934 0.00999 Eigenvalues --- 0.01042 0.01121 0.01487 0.01741 0.01934 Eigenvalues --- 0.01990 0.02359 0.02650 0.02681 0.02953 Eigenvalues --- 0.03232 0.03627 0.03886 0.03913 0.04025 Eigenvalues --- 0.04314 0.04490 0.04936 0.05158 0.05862 Eigenvalues --- 0.06198 0.06841 0.07015 0.07907 0.08127 Eigenvalues --- 0.08589 0.08869 0.09719 0.09822 0.10860 Eigenvalues --- 0.12854 0.14502 0.16024 0.16799 0.26670 Eigenvalues --- 0.28857 0.31716 0.32836 0.32937 0.33305 Eigenvalues --- 0.33734 0.33930 0.34528 0.35164 0.35203 Eigenvalues --- 0.35801 0.35935 0.36811 0.41697 0.46440 Eigenvalues --- 0.49423 0.50345 0.51144 0.54321 0.64269 Eigenvalues --- 1.07801 1.24972 1.28311 Eigenvectors required to have negative eigenvalues: R10 R7 D67 D17 D69 1 0.57159 0.52752 0.15098 -0.14415 -0.14388 D5 D11 D35 D19 D82 1 0.14276 -0.14264 0.13572 -0.13044 -0.12220 RFO step: Lambda0=5.381577998D-05 Lambda=-5.07532760D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04585565 RMS(Int)= 0.00113661 Iteration 2 RMS(Cart)= 0.00145708 RMS(Int)= 0.00029214 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00029214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64380 0.00029 0.00000 -0.00525 -0.00505 2.63875 R2 2.63146 -0.00092 0.00000 -0.00024 -0.00016 2.63130 R3 2.07964 0.00002 0.00000 0.00034 0.00034 2.07998 R4 2.62989 -0.00041 0.00000 0.00458 0.00469 2.63458 R5 2.07973 -0.00003 0.00000 0.00037 0.00037 2.08010 R6 2.81446 0.00075 0.00000 0.00170 0.00176 2.81622 R7 4.10227 0.00132 0.00000 -0.00853 -0.00853 4.09374 R8 2.08152 0.00036 0.00000 0.00272 0.00272 2.08424 R9 2.81694 -0.00034 0.00000 0.00002 -0.00010 2.81684 R10 4.10429 0.00027 0.00000 -0.03744 -0.03751 4.06678 R11 2.08443 -0.00040 0.00000 -0.00183 -0.00183 2.08260 R12 2.87140 0.00230 0.00000 0.01050 0.01043 2.88183 R13 2.12824 -0.00002 0.00000 -0.00065 -0.00065 2.12760 R14 2.12174 0.00009 0.00000 -0.00073 -0.00073 2.12101 R15 2.12065 0.00003 0.00000 0.00035 0.00035 2.12099 R16 2.12905 0.00012 0.00000 -0.00114 -0.00114 2.12791 R17 2.65860 -0.00056 0.00000 0.00260 0.00236 2.66096 R18 2.81036 0.00068 0.00000 0.00474 0.00473 2.81509 R19 2.06405 0.00027 0.00000 0.00198 0.00198 2.06603 R20 2.81728 -0.00034 0.00000 -0.00300 -0.00306 2.81421 R21 2.06685 -0.00064 0.00000 -0.00227 -0.00227 2.06459 R22 2.30615 0.00028 0.00000 0.00060 0.00060 2.30675 R23 2.66226 -0.00041 0.00000 -0.00143 -0.00135 2.66090 R24 2.30638 -0.00011 0.00000 0.00026 0.00026 2.30664 R25 2.66741 -0.00173 0.00000 -0.00397 -0.00386 2.66354 A1 2.06246 -0.00010 0.00000 -0.00032 -0.00070 2.06176 A2 2.10137 -0.00016 0.00000 -0.00234 -0.00214 2.09923 A3 2.10763 0.00024 0.00000 0.00173 0.00191 2.10954 A4 2.06223 0.00068 0.00000 0.00241 0.00205 2.06429 A5 2.10032 -0.00035 0.00000 0.00047 0.00065 2.10097 A6 2.10832 -0.00034 0.00000 -0.00339 -0.00321 2.10511 A7 2.08127 0.00034 0.00000 0.01369 0.01328 2.09455 A8 1.69764 -0.00037 0.00000 -0.00958 -0.00943 1.68821 A9 2.10078 -0.00016 0.00000 -0.01041 -0.01026 2.09052 A10 1.66152 -0.00008 0.00000 -0.00647 -0.00673 1.65479 A11 2.03571 -0.00015 0.00000 -0.00636 -0.00606 2.02965 A12 1.69081 0.00040 0.00000 0.02439 0.02455 1.71537 A13 2.10344 -0.00013 0.00000 -0.01509 -0.01571 2.08773 A14 1.68629 -0.00043 0.00000 0.00493 0.00514 1.69143 A15 2.08984 0.00039 0.00000 0.00458 0.00460 2.09444 A16 1.64269 0.00026 0.00000 0.02177 0.02158 1.66426 A17 2.02782 -0.00019 0.00000 0.00177 0.00206 2.02988 A18 1.71272 0.00000 0.00000 -0.00353 -0.00341 1.70931 A19 1.98160 -0.00002 0.00000 0.00188 0.00012 1.98172 A20 1.87863 0.00008 0.00000 -0.00244 -0.00194 1.87669 A21 1.92264 -0.00041 0.00000 -0.00508 -0.00451 1.91813 A22 1.90525 -0.00008 0.00000 -0.00462 -0.00404 1.90120 A23 1.91772 0.00033 0.00000 0.00307 0.00354 1.92127 A24 1.85309 0.00010 0.00000 0.00745 0.00719 1.86028 A25 1.98198 -0.00054 0.00000 -0.00051 -0.00208 1.97990 A26 1.92567 0.00015 0.00000 -0.00528 -0.00479 1.92088 A27 1.87037 0.00007 0.00000 0.00481 0.00527 1.87564 A28 1.92095 0.00023 0.00000 -0.00180 -0.00142 1.91953 A29 1.90230 0.00019 0.00000 0.00218 0.00271 1.90501 A30 1.85759 -0.00007 0.00000 0.00100 0.00078 1.85837 A31 1.88396 0.00011 0.00000 -0.00766 -0.00831 1.87566 A32 1.71174 0.00025 0.00000 0.03934 0.03980 1.75154 A33 1.54870 -0.00023 0.00000 -0.00600 -0.00596 1.54274 A34 1.87201 -0.00041 0.00000 -0.00651 -0.00650 1.86551 A35 2.20339 0.00018 0.00000 -0.00526 -0.00533 2.19806 A36 2.10817 0.00021 0.00000 0.00167 0.00149 2.10966 A37 1.86763 0.00016 0.00000 0.01293 0.01237 1.87999 A38 1.75957 0.00016 0.00000 -0.00759 -0.00745 1.75212 A39 1.55819 -0.00069 0.00000 -0.01731 -0.01699 1.54120 A40 1.86519 -0.00005 0.00000 0.00421 0.00435 1.86954 A41 2.20105 0.00031 0.00000 -0.00060 -0.00066 2.20039 A42 2.09841 -0.00003 0.00000 0.00295 0.00281 2.10122 A43 2.35116 -0.00006 0.00000 0.00097 0.00105 2.35221 A44 1.90315 0.00016 0.00000 -0.00114 -0.00129 1.90185 A45 2.02884 -0.00010 0.00000 0.00021 0.00028 2.02912 A46 2.35452 -0.00009 0.00000 -0.00197 -0.00193 2.35258 A47 1.90058 0.00029 0.00000 0.00273 0.00266 1.90324 A48 2.02805 -0.00019 0.00000 -0.00073 -0.00069 2.02736 A49 1.88377 0.00002 0.00000 0.00076 0.00078 1.88455 D1 -0.01622 -0.00006 0.00000 0.01272 0.01274 -0.00348 D2 -2.99125 0.00005 0.00000 0.01649 0.01647 -2.97478 D3 2.96274 -0.00015 0.00000 0.00652 0.00660 2.96934 D4 -0.01229 -0.00005 0.00000 0.01029 0.01033 -0.00196 D5 -0.59874 0.00012 0.00000 0.00867 0.00899 -0.58975 D6 1.14907 -0.00011 0.00000 -0.00141 -0.00157 1.14750 D7 2.93616 0.00008 0.00000 0.01884 0.01897 2.95513 D8 2.70609 0.00026 0.00000 0.01529 0.01557 2.72166 D9 -1.82928 0.00002 0.00000 0.00521 0.00500 -1.82428 D10 -0.04219 0.00021 0.00000 0.02546 0.02555 -0.01665 D11 0.57454 -0.00007 0.00000 0.02430 0.02401 0.59855 D12 -1.14917 -0.00009 0.00000 -0.00127 -0.00107 -1.15024 D13 -2.95233 0.00008 0.00000 -0.00130 -0.00139 -2.95372 D14 -2.73442 -0.00018 0.00000 0.02089 0.02066 -2.71376 D15 1.82505 -0.00019 0.00000 -0.00468 -0.00442 1.82064 D16 0.02190 -0.00002 0.00000 -0.00470 -0.00475 0.01715 D17 0.63375 -0.00033 0.00000 -0.07371 -0.07367 0.56007 D18 2.79975 -0.00031 0.00000 -0.08056 -0.08076 2.71899 D19 -1.46793 -0.00028 0.00000 -0.07943 -0.07941 -1.54734 D20 -1.13487 0.00008 0.00000 -0.06156 -0.06129 -1.19616 D21 1.03114 0.00010 0.00000 -0.06841 -0.06839 0.96275 D22 3.04664 0.00013 0.00000 -0.06728 -0.06703 2.97961 D23 -2.88679 -0.00030 0.00000 -0.08463 -0.08444 -2.97123 D24 -0.72078 -0.00028 0.00000 -0.09148 -0.09154 -0.81232 D25 1.29473 -0.00025 0.00000 -0.09035 -0.09018 1.20454 D26 -0.95614 0.00004 0.00000 -0.04569 -0.04558 -1.00172 D27 0.98391 -0.00027 0.00000 -0.03907 -0.03900 0.94492 D28 3.09455 -0.00008 0.00000 -0.03597 -0.03581 3.05874 D29 1.14541 0.00030 0.00000 -0.03470 -0.03497 1.11045 D30 3.08546 -0.00001 0.00000 -0.02808 -0.02838 3.05708 D31 -1.08708 0.00018 0.00000 -0.02497 -0.02519 -1.11227 D32 -3.08398 0.00020 0.00000 -0.03833 -0.03835 -3.12233 D33 -1.14393 -0.00011 0.00000 -0.03171 -0.03176 -1.17569 D34 0.96671 0.00008 0.00000 -0.02860 -0.02857 0.93813 D35 -0.48998 0.00024 0.00000 -0.08597 -0.08592 -0.57590 D36 1.62088 0.00019 0.00000 -0.09231 -0.09228 1.52860 D37 -2.64912 0.00013 0.00000 -0.08748 -0.08719 -2.73631 D38 1.25831 -0.00013 0.00000 -0.06956 -0.06988 1.18843 D39 -2.91401 -0.00019 0.00000 -0.07590 -0.07625 -2.99026 D40 -0.90083 -0.00024 0.00000 -0.07107 -0.07116 -0.97198 D41 3.02378 -0.00004 0.00000 -0.06202 -0.06215 2.96163 D42 -1.14854 -0.00009 0.00000 -0.06836 -0.06852 -1.21706 D43 0.86464 -0.00015 0.00000 -0.06353 -0.06343 0.80122 D44 1.05099 -0.00033 0.00000 -0.04541 -0.04538 1.00561 D45 -0.89596 -0.00038 0.00000 -0.05117 -0.05113 -0.94709 D46 -3.00219 -0.00022 0.00000 -0.04972 -0.04987 -3.05206 D47 -1.06770 -0.00017 0.00000 -0.03472 -0.03428 -1.10198 D48 -3.01466 -0.00023 0.00000 -0.04048 -0.04002 -3.05468 D49 1.16231 -0.00006 0.00000 -0.03903 -0.03876 1.12354 D50 -3.11335 -0.00002 0.00000 -0.04028 -0.04017 3.12967 D51 1.22288 -0.00008 0.00000 -0.04605 -0.04592 1.17696 D52 -0.88334 0.00009 0.00000 -0.04460 -0.04466 -0.92800 D53 -0.09607 0.00026 0.00000 0.10644 0.10642 0.01035 D54 -2.26463 0.00029 0.00000 0.11516 0.11533 -2.14930 D55 1.98748 0.00014 0.00000 0.11371 0.11363 2.10111 D56 -2.19190 0.00023 0.00000 0.11156 0.11164 -2.08027 D57 1.92271 0.00025 0.00000 0.12029 0.12055 2.04327 D58 -0.10836 0.00010 0.00000 0.11883 0.11885 0.01049 D59 2.06575 -0.00003 0.00000 0.10351 0.10330 2.16905 D60 -0.10282 -0.00001 0.00000 0.11223 0.11222 0.00940 D61 -2.13389 -0.00016 0.00000 0.11078 0.11052 -2.02337 D62 -0.05393 -0.00013 0.00000 0.05038 0.05057 -0.00336 D63 1.81925 0.00010 0.00000 0.04893 0.04917 1.86841 D64 -1.83305 0.00051 0.00000 0.06309 0.06337 -1.76968 D65 -1.88281 -0.00028 0.00000 0.01188 0.01185 -1.87096 D66 -0.00963 -0.00006 0.00000 0.01043 0.01044 0.00081 D67 2.62126 0.00035 0.00000 0.02458 0.02465 2.64591 D68 1.72700 -0.00026 0.00000 0.03355 0.03342 1.76042 D69 -2.68300 -0.00004 0.00000 0.03210 0.03202 -2.65098 D70 -0.05211 0.00037 0.00000 0.04626 0.04622 -0.00589 D71 1.21391 -0.00007 0.00000 -0.01602 -0.01566 1.19825 D72 -1.93783 -0.00004 0.00000 -0.01043 -0.01002 -1.94785 D73 -3.11957 0.00003 0.00000 -0.01075 -0.01087 -3.13044 D74 0.01188 0.00006 0.00000 -0.00515 -0.00523 0.00665 D75 -0.41549 0.00002 0.00000 -0.03306 -0.03316 -0.44865 D76 2.71596 0.00004 0.00000 -0.02747 -0.02753 2.68844 D77 -1.19900 0.00026 0.00000 0.00601 0.00563 -1.19337 D78 1.95320 0.00028 0.00000 0.00002 -0.00046 1.95274 D79 3.13535 0.00004 0.00000 -0.00646 -0.00631 3.12905 D80 0.00437 0.00005 0.00000 -0.01245 -0.01240 -0.00803 D81 0.46842 -0.00047 0.00000 -0.01834 -0.01828 0.45014 D82 -2.66256 -0.00045 0.00000 -0.02432 -0.02438 -2.68694 D83 0.00308 -0.00001 0.00000 0.00924 0.00910 0.01218 D84 -3.13011 0.00000 0.00000 0.00448 0.00427 -3.12583 D85 -0.00908 -0.00003 0.00000 -0.00275 -0.00261 -0.01169 D86 3.12451 -0.00001 0.00000 0.00165 0.00183 3.12634 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.171843 0.001800 NO RMS Displacement 0.045873 0.001200 NO Predicted change in Energy=-2.965759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125631 -0.254929 -1.165113 2 6 0 0.129161 -1.233133 -1.165879 3 6 0 0.776026 1.038036 -0.784512 4 6 0 -1.159194 -0.863752 -0.781979 5 6 0 -1.664433 0.498908 -1.113352 6 6 0 -0.578383 1.569460 -1.107161 7 6 0 0.303347 0.576222 1.278549 8 6 0 -0.698445 -0.413301 1.271337 9 6 0 -0.056118 -1.690364 1.688825 10 6 0 1.567070 -0.090495 1.700039 11 8 0 2.715525 0.280383 1.882839 12 8 0 -0.447753 -2.833657 1.860767 13 1 0 2.180501 -0.537222 -1.303151 14 1 0 0.389974 -2.293277 -1.306232 15 1 0 1.564417 1.787654 -0.602928 16 1 0 -1.923125 -1.637048 -0.600394 17 1 0 -2.123215 0.449951 -2.140347 18 1 0 -2.489336 0.782722 -0.407135 19 1 0 -0.851379 2.388593 -0.390060 20 1 0 -0.521296 2.043610 -2.126913 21 1 0 0.148558 1.644825 1.450086 22 1 0 -1.765282 -0.249903 1.440993 23 8 0 1.311671 -1.457606 1.929015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396366 0.000000 3 C 1.392421 2.392088 0.000000 4 C 2.395387 1.394158 2.713278 0.000000 5 C 2.890572 2.493933 2.520840 1.490609 0.000000 6 C 2.497081 2.891123 1.490281 2.522618 1.525000 7 C 2.708957 3.046200 2.166315 2.908321 3.098279 8 C 3.047725 2.701310 2.916669 2.152046 2.729836 9 C 3.406166 2.897020 3.775450 2.829300 3.902792 10 C 2.903619 3.403923 2.841184 3.767075 4.324948 11 O 3.479129 4.274891 3.383852 4.839808 5.311210 12 O 4.275667 3.472044 4.846147 3.372058 4.629436 13 H 1.100679 2.170514 2.173240 3.395850 3.986616 14 H 2.171628 1.100740 3.393947 2.172165 3.471899 15 H 2.163499 3.391464 1.102933 3.805268 3.513812 16 H 3.394713 2.166748 3.804654 1.102067 2.211867 17 H 3.464525 2.975828 3.254186 2.121394 1.125875 18 H 3.836566 3.390559 3.296997 2.149573 1.122390 19 H 3.390794 3.831482 2.151290 3.290304 2.180624 20 H 2.986755 3.476165 2.120440 3.266269 2.172596 21 H 3.376833 3.889253 2.399028 3.603511 3.342346 22 H 3.892197 3.369190 3.615233 2.384484 2.663751 23 O 3.324857 3.320706 3.725369 3.715821 4.684137 6 7 8 9 10 6 C 0.000000 7 C 2.730492 0.000000 8 C 3.098872 1.408118 0.000000 9 C 4.326286 2.331298 1.489217 0.000000 10 C 3.903689 1.489684 2.328207 2.279133 0.000000 11 O 4.631593 2.504254 3.536993 3.406389 1.220621 12 O 5.311600 3.539831 2.503676 1.220681 3.407387 13 H 3.476774 3.380627 3.864152 3.909491 3.097581 14 H 3.987240 3.862981 3.370879 3.087535 3.908385 15 H 2.212115 2.568622 3.671187 4.469325 2.971717 16 H 3.513806 3.658712 2.549661 2.954502 4.457048 17 H 2.169626 4.194401 3.796677 4.849370 5.353395 18 H 2.181911 3.268525 2.730390 4.053363 4.653721 19 H 1.122382 2.720724 3.261019 4.646729 4.045156 20 H 1.126042 3.798742 4.197130 5.358993 4.853992 21 H 2.659631 1.093296 2.232767 3.349981 2.255213 22 H 3.348418 2.233405 1.092531 2.248909 3.346205 23 O 4.685488 2.361414 2.358745 1.408089 1.409486 11 12 13 14 15 11 O 0.000000 12 O 4.438925 0.000000 13 H 3.332455 4.710807 0.000000 14 H 4.711909 3.320193 2.507933 0.000000 15 H 3.126652 5.610270 2.504979 4.304411 0.000000 16 H 5.600005 3.109004 4.306185 2.505848 4.887897 17 H 6.295091 5.440419 4.494149 3.812763 4.213281 18 H 5.708494 4.731768 4.934823 4.308198 4.181045 19 H 4.725826 5.700967 4.311198 4.929527 2.498502 20 H 5.446475 6.300375 3.826093 4.506941 2.595813 21 H 2.939098 4.536634 4.058378 4.812922 2.497983 22 H 4.533659 2.930508 4.814778 4.045708 4.406376 23 O 2.234623 2.234670 3.471147 3.466222 4.123873 16 17 18 19 20 16 H 0.000000 17 H 2.601356 0.000000 18 H 2.492635 1.802444 0.000000 19 H 4.171171 2.905065 2.293909 0.000000 20 H 4.224053 2.259662 2.901837 1.801285 0.000000 21 H 4.389422 4.413602 3.339308 2.222431 3.660964 22 H 2.473125 3.666593 2.237441 3.339107 4.420142 23 O 4.110233 5.656582 4.992426 4.984992 5.662935 21 22 23 21 H 0.000000 22 H 2.693114 0.000000 23 O 3.347728 3.341311 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854719 0.696925 1.437615 2 6 0 0.849980 -0.699426 1.433484 3 6 0 1.310995 1.355246 0.298640 4 6 0 1.297764 -1.357983 0.289163 5 6 0 2.402773 -0.765480 -0.516945 6 6 0 2.405843 0.759517 -0.518277 7 6 0 -0.276917 0.704843 -1.023643 8 6 0 -0.279524 -0.703269 -1.020347 9 6 0 -1.472493 -1.137551 -0.241893 10 6 0 -1.469485 1.141577 -0.245052 11 8 0 -1.951068 2.221799 0.056797 12 8 0 -1.955021 -2.217122 0.061019 13 1 0 0.361771 1.251139 2.250846 14 1 0 0.355325 -1.256775 2.243612 15 1 0 1.164420 2.443891 0.199501 16 1 0 1.143326 -2.443931 0.182304 17 1 0 3.374233 -1.132321 -0.081871 18 1 0 2.357151 -1.151670 -1.569815 19 1 0 2.351833 1.142232 -1.572009 20 1 0 3.382152 1.127292 -0.094564 21 1 0 0.150447 1.343927 -1.800964 22 1 0 0.139878 -1.349160 -1.795300 23 8 0 -2.159219 0.002696 0.217409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587337 0.8559831 0.6495697 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4931399385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008359 -0.000141 -0.000362 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514704975228E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144223 -0.001233483 -0.000287790 2 6 0.000047883 -0.001093214 0.000101124 3 6 0.000626413 0.001301012 0.000887367 4 6 0.000727419 0.000251891 -0.000441920 5 6 0.000600373 0.001068076 0.000321157 6 6 -0.000818495 -0.001066436 0.000370514 7 6 0.001182179 0.000538769 -0.000541915 8 6 -0.001729421 -0.000647549 -0.000742910 9 6 0.000060411 -0.000270932 -0.000540326 10 6 0.000099545 0.000500782 -0.000597353 11 8 -0.000268130 0.000008329 0.000119143 12 8 -0.000015257 0.000244161 0.000135045 13 1 0.000005367 0.000195693 -0.000035872 14 1 0.000088683 0.000035263 0.000011261 15 1 -0.000418626 -0.000050704 0.000260357 16 1 -0.000135257 -0.000196348 -0.000108444 17 1 -0.000177133 -0.000103818 0.000059160 18 1 0.000112873 0.000416093 -0.000169495 19 1 -0.000134126 -0.000036786 -0.000083976 20 1 -0.000171874 -0.000108706 0.000044085 21 1 0.000568438 -0.000346879 0.000304605 22 1 -0.000511785 0.000244318 0.000599005 23 8 0.000404742 0.000350468 0.000337178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729421 RMS 0.000530877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001233900 RMS 0.000260710 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 14 15 16 17 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05585 0.00113 0.00406 0.00924 0.00975 Eigenvalues --- 0.01044 0.01186 0.01416 0.01668 0.01901 Eigenvalues --- 0.02072 0.02390 0.02669 0.02700 0.02967 Eigenvalues --- 0.03233 0.03653 0.03850 0.03866 0.04161 Eigenvalues --- 0.04279 0.04499 0.04942 0.05149 0.05666 Eigenvalues --- 0.06252 0.06875 0.07004 0.07856 0.08094 Eigenvalues --- 0.08566 0.08869 0.09630 0.09793 0.10890 Eigenvalues --- 0.12911 0.14685 0.16058 0.16829 0.26731 Eigenvalues --- 0.28894 0.32047 0.32837 0.32938 0.33309 Eigenvalues --- 0.33767 0.33931 0.34605 0.35177 0.35211 Eigenvalues --- 0.35842 0.35968 0.36846 0.41748 0.46435 Eigenvalues --- 0.49444 0.50356 0.51162 0.54332 0.64287 Eigenvalues --- 1.07623 1.24987 1.28317 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D67 D5 1 0.58097 0.53611 -0.15208 0.14486 0.13883 D17 D35 D11 D76 D19 1 -0.13269 0.12974 -0.12795 0.12396 -0.11702 RFO step: Lambda0=1.121863004D-05 Lambda=-8.58641398D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510325 RMS(Int)= 0.00001714 Iteration 2 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63875 0.00013 0.00000 0.00180 0.00180 2.64055 R2 2.63130 0.00123 0.00000 0.00144 0.00144 2.63274 R3 2.07998 -0.00004 0.00000 -0.00005 -0.00005 2.07994 R4 2.63458 0.00028 0.00000 -0.00173 -0.00174 2.63284 R5 2.08010 -0.00001 0.00000 -0.00021 -0.00021 2.07989 R6 2.81622 0.00020 0.00000 0.00036 0.00036 2.81658 R7 4.09374 -0.00098 0.00000 -0.00706 -0.00706 4.08668 R8 2.08424 -0.00029 0.00000 -0.00128 -0.00128 2.08296 R9 2.81684 0.00049 0.00000 -0.00008 -0.00007 2.81677 R10 4.06678 -0.00013 0.00000 0.01422 0.01422 4.08100 R11 2.08260 0.00021 0.00000 0.00069 0.00069 2.08329 R12 2.88183 -0.00108 0.00000 -0.00271 -0.00271 2.87912 R13 2.12760 0.00002 0.00000 0.00050 0.00050 2.12809 R14 2.12101 -0.00008 0.00000 -0.00009 -0.00009 2.12092 R15 2.12099 -0.00005 0.00000 0.00015 0.00015 2.12114 R16 2.12791 -0.00009 0.00000 0.00006 0.00006 2.12797 R17 2.66096 0.00105 0.00000 0.00045 0.00045 2.66141 R18 2.81509 -0.00064 0.00000 -0.00159 -0.00159 2.81350 R19 2.06603 -0.00037 0.00000 -0.00088 -0.00088 2.06515 R20 2.81421 -0.00001 0.00000 0.00059 0.00060 2.81481 R21 2.06459 0.00063 0.00000 0.00106 0.00106 2.06564 R22 2.30675 -0.00020 0.00000 -0.00031 -0.00031 2.30644 R23 2.66090 0.00063 0.00000 0.00194 0.00194 2.66284 R24 2.30664 -0.00023 0.00000 -0.00004 -0.00004 2.30660 R25 2.66354 -0.00002 0.00000 -0.00142 -0.00142 2.66212 A1 2.06176 0.00011 0.00000 0.00184 0.00184 2.06360 A2 2.09923 0.00015 0.00000 0.00104 0.00104 2.10027 A3 2.10954 -0.00025 0.00000 -0.00286 -0.00286 2.10668 A4 2.06429 -0.00038 0.00000 -0.00133 -0.00133 2.06295 A5 2.10097 0.00009 0.00000 -0.00112 -0.00112 2.09985 A6 2.10511 0.00030 0.00000 0.00273 0.00273 2.10784 A7 2.09455 -0.00030 0.00000 -0.00103 -0.00103 2.09351 A8 1.68821 0.00018 0.00000 -0.00015 -0.00015 1.68806 A9 2.09052 0.00020 0.00000 0.00411 0.00410 2.09463 A10 1.65479 -0.00009 0.00000 -0.00049 -0.00050 1.65430 A11 2.02965 0.00014 0.00000 -0.00078 -0.00078 2.02887 A12 1.71537 -0.00020 0.00000 -0.00540 -0.00540 1.70996 A13 2.08773 0.00028 0.00000 0.00462 0.00460 2.09232 A14 1.69143 0.00024 0.00000 -0.00158 -0.00156 1.68986 A15 2.09444 -0.00029 0.00000 -0.00079 -0.00079 2.09364 A16 1.66426 -0.00041 0.00000 -0.00874 -0.00873 1.65554 A17 2.02988 0.00005 0.00000 -0.00086 -0.00087 2.02901 A18 1.70931 0.00008 0.00000 0.00284 0.00283 1.71214 A19 1.98172 0.00007 0.00000 -0.00028 -0.00028 1.98144 A20 1.87669 -0.00018 0.00000 -0.00179 -0.00179 1.87491 A21 1.91813 0.00036 0.00000 0.00426 0.00426 1.92239 A22 1.90120 0.00012 0.00000 0.00275 0.00275 1.90396 A23 1.92127 -0.00033 0.00000 -0.00242 -0.00242 1.91885 A24 1.86028 -0.00005 0.00000 -0.00267 -0.00267 1.85761 A25 1.97990 0.00033 0.00000 0.00241 0.00240 1.98230 A26 1.92088 -0.00002 0.00000 0.00020 0.00021 1.92108 A27 1.87564 0.00002 0.00000 0.00001 0.00001 1.87565 A28 1.91953 -0.00012 0.00000 -0.00098 -0.00098 1.91855 A29 1.90501 -0.00028 0.00000 -0.00104 -0.00104 1.90397 A30 1.85837 0.00005 0.00000 -0.00080 -0.00080 1.85757 A31 1.87566 -0.00013 0.00000 -0.00005 -0.00006 1.87560 A32 1.75154 -0.00009 0.00000 -0.00460 -0.00461 1.74694 A33 1.54274 0.00012 0.00000 0.00335 0.00333 1.54607 A34 1.86551 0.00034 0.00000 0.00278 0.00278 1.86829 A35 2.19806 0.00003 0.00000 0.00465 0.00465 2.20271 A36 2.10966 -0.00035 0.00000 -0.00750 -0.00750 2.10216 A37 1.87999 0.00001 0.00000 0.00015 0.00012 1.88012 A38 1.75212 -0.00003 0.00000 -0.00795 -0.00795 1.74417 A39 1.54120 0.00028 0.00000 0.00774 0.00775 1.54895 A40 1.86954 -0.00037 0.00000 -0.00276 -0.00276 1.86678 A41 2.20039 -0.00003 0.00000 0.00024 0.00023 2.20062 A42 2.10122 0.00028 0.00000 0.00210 0.00212 2.10333 A43 2.35221 -0.00001 0.00000 -0.00055 -0.00056 2.35164 A44 1.90185 -0.00010 0.00000 0.00084 0.00084 1.90270 A45 2.02912 0.00010 0.00000 -0.00031 -0.00032 2.02880 A46 2.35258 -0.00002 0.00000 -0.00021 -0.00021 2.35237 A47 1.90324 -0.00007 0.00000 -0.00069 -0.00069 1.90254 A48 2.02736 0.00009 0.00000 0.00088 0.00088 2.02824 A49 1.88455 0.00019 0.00000 -0.00013 -0.00013 1.88442 D1 -0.00348 0.00013 0.00000 0.00278 0.00277 -0.00071 D2 -2.97478 0.00004 0.00000 0.00065 0.00064 -2.97413 D3 2.96934 0.00014 0.00000 0.00264 0.00263 2.97197 D4 -0.00196 0.00005 0.00000 0.00050 0.00050 -0.00146 D5 -0.58975 0.00014 0.00000 0.00371 0.00371 -0.58604 D6 1.14750 0.00007 0.00000 0.00282 0.00281 1.15031 D7 2.95513 0.00000 0.00000 -0.00260 -0.00261 2.95253 D8 2.72166 0.00009 0.00000 0.00346 0.00346 2.72512 D9 -1.82428 0.00002 0.00000 0.00256 0.00256 -1.82172 D10 -0.01665 -0.00005 0.00000 -0.00285 -0.00286 -0.01950 D11 0.59855 -0.00018 0.00000 -0.00817 -0.00818 0.59037 D12 -1.15024 0.00009 0.00000 0.00197 0.00198 -1.14826 D13 -2.95372 -0.00008 0.00000 -0.00020 -0.00020 -2.95392 D14 -2.71376 -0.00012 0.00000 -0.00642 -0.00643 -2.72019 D15 1.82064 0.00015 0.00000 0.00372 0.00373 1.82436 D16 0.01715 -0.00002 0.00000 0.00155 0.00155 0.01870 D17 0.56007 -0.00013 0.00000 -0.00242 -0.00242 0.55766 D18 2.71899 -0.00006 0.00000 -0.00179 -0.00179 2.71720 D19 -1.54734 0.00000 0.00000 -0.00263 -0.00262 -1.54996 D20 -1.19616 -0.00022 0.00000 -0.00174 -0.00174 -1.19791 D21 0.96275 -0.00015 0.00000 -0.00112 -0.00111 0.96164 D22 2.97961 -0.00009 0.00000 -0.00195 -0.00195 2.97766 D23 -2.97123 0.00003 0.00000 0.00478 0.00477 -2.96646 D24 -0.81232 0.00010 0.00000 0.00540 0.00540 -0.80692 D25 1.20454 0.00016 0.00000 0.00457 0.00456 1.20911 D26 -1.00172 -0.00001 0.00000 -0.00520 -0.00520 -1.00692 D27 0.94492 0.00028 0.00000 -0.00407 -0.00406 0.94085 D28 3.05874 -0.00006 0.00000 -0.01141 -0.01141 3.04733 D29 1.11045 -0.00031 0.00000 -0.00637 -0.00638 1.10407 D30 3.05708 -0.00001 0.00000 -0.00523 -0.00524 3.05185 D31 -1.11227 -0.00036 0.00000 -0.01258 -0.01259 -1.12486 D32 -3.12233 -0.00022 0.00000 -0.00819 -0.00820 -3.13053 D33 -1.17569 0.00007 0.00000 -0.00706 -0.00705 -1.18275 D34 0.93813 -0.00027 0.00000 -0.01440 -0.01440 0.92373 D35 -0.57590 -0.00002 0.00000 0.00840 0.00841 -0.56748 D36 1.52860 0.00004 0.00000 0.01045 0.01046 1.53906 D37 -2.73631 0.00007 0.00000 0.00852 0.00853 -2.72778 D38 1.18843 0.00007 0.00000 0.00229 0.00228 1.19071 D39 -2.99026 0.00014 0.00000 0.00434 0.00433 -2.98593 D40 -0.97198 0.00017 0.00000 0.00241 0.00240 -0.96959 D41 2.96163 -0.00004 0.00000 0.00076 0.00076 2.96239 D42 -1.21706 0.00003 0.00000 0.00281 0.00281 -1.21425 D43 0.80122 0.00006 0.00000 0.00088 0.00088 0.80210 D44 1.00561 0.00014 0.00000 -0.00505 -0.00504 1.00057 D45 -0.94709 0.00055 0.00000 0.00125 0.00125 -0.94584 D46 -3.05206 0.00021 0.00000 -0.00181 -0.00179 -3.05385 D47 -1.10198 -0.00011 0.00000 -0.00777 -0.00777 -1.10975 D48 -3.05468 0.00030 0.00000 -0.00146 -0.00148 -3.05616 D49 1.12354 -0.00003 0.00000 -0.00453 -0.00453 1.11901 D50 3.12967 -0.00009 0.00000 -0.00559 -0.00559 3.12408 D51 1.17696 0.00032 0.00000 0.00071 0.00070 1.17767 D52 -0.92800 -0.00001 0.00000 -0.00236 -0.00234 -0.93034 D53 0.01035 -0.00012 0.00000 -0.00450 -0.00450 0.00585 D54 -2.14930 -0.00024 0.00000 -0.00577 -0.00577 -2.15507 D55 2.10111 -0.00007 0.00000 -0.00365 -0.00365 2.09746 D56 -2.08027 -0.00001 0.00000 -0.00398 -0.00397 -2.08424 D57 2.04327 -0.00014 0.00000 -0.00524 -0.00524 2.03802 D58 0.01049 0.00003 0.00000 -0.00312 -0.00312 0.00737 D59 2.16905 0.00016 0.00000 -0.00098 -0.00098 2.16808 D60 0.00940 0.00004 0.00000 -0.00225 -0.00224 0.00716 D61 -2.02337 0.00021 0.00000 -0.00013 -0.00013 -2.02350 D62 -0.00336 0.00022 0.00000 0.00700 0.00700 0.00364 D63 1.86841 0.00003 0.00000 -0.00311 -0.00311 1.86530 D64 -1.76968 -0.00014 0.00000 -0.00348 -0.00348 -1.77315 D65 -1.87096 0.00023 0.00000 0.01104 0.01104 -1.85992 D66 0.00081 0.00005 0.00000 0.00093 0.00093 0.00175 D67 2.64591 -0.00013 0.00000 0.00056 0.00056 2.64647 D68 1.76042 0.00029 0.00000 0.01352 0.01352 1.77394 D69 -2.65098 0.00010 0.00000 0.00341 0.00341 -2.64758 D70 -0.00589 -0.00007 0.00000 0.00304 0.00304 -0.00285 D71 1.19825 0.00012 0.00000 0.00302 0.00303 1.20128 D72 -1.94785 -0.00004 0.00000 -0.00204 -0.00203 -1.94988 D73 -3.13044 0.00005 0.00000 0.00201 0.00200 -3.12844 D74 0.00665 -0.00011 0.00000 -0.00306 -0.00306 0.00358 D75 -0.44865 0.00011 0.00000 0.00359 0.00358 -0.44507 D76 2.68844 -0.00005 0.00000 -0.00148 -0.00148 2.68695 D77 -1.19337 -0.00026 0.00000 -0.00925 -0.00924 -1.20261 D78 1.95274 -0.00009 0.00000 -0.00248 -0.00247 1.95028 D79 3.12905 -0.00014 0.00000 -0.00527 -0.00528 3.12377 D80 -0.00803 0.00003 0.00000 0.00150 0.00150 -0.00653 D81 0.45014 0.00012 0.00000 -0.00440 -0.00440 0.44573 D82 -2.68694 0.00029 0.00000 0.00237 0.00237 -2.68457 D83 0.01218 -0.00010 0.00000 -0.00341 -0.00341 0.00878 D84 -3.12583 0.00003 0.00000 0.00195 0.00196 -3.12388 D85 -0.01169 0.00013 0.00000 0.00401 0.00401 -0.00768 D86 3.12634 0.00000 0.00000 0.00000 0.00000 3.12634 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.021512 0.001800 NO RMS Displacement 0.005105 0.001200 NO Predicted change in Energy=-3.743841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127006 -0.256078 -1.161058 2 6 0 0.131592 -1.236705 -1.165068 3 6 0 0.776132 1.037717 -0.781654 4 6 0 -1.157936 -0.867365 -0.788475 5 6 0 -1.664461 0.496407 -1.113067 6 6 0 -0.579566 1.566073 -1.104800 7 6 0 0.304337 0.578165 1.278193 8 6 0 -0.701717 -0.407371 1.271626 9 6 0 -0.059625 -1.686453 1.684393 10 6 0 1.568177 -0.091095 1.692260 11 8 0 2.717498 0.278210 1.872642 12 8 0 -0.453792 -2.828179 1.859767 13 1 0 2.183102 -0.535406 -1.295517 14 1 0 0.395943 -2.296030 -1.304119 15 1 0 1.560435 1.789343 -0.594857 16 1 0 -1.922080 -1.641507 -0.609200 17 1 0 -2.127126 0.449027 -2.138682 18 1 0 -2.488222 0.781205 -0.405989 19 1 0 -0.854922 2.384650 -0.387846 20 1 0 -0.523029 2.041161 -2.124179 21 1 0 0.159942 1.646859 1.455180 22 1 0 -1.767887 -0.240213 1.445376 23 8 0 1.310121 -1.456742 1.922367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397317 0.000000 3 C 1.393185 2.394877 0.000000 4 C 2.394463 1.393240 2.714775 0.000000 5 C 2.891510 2.496435 2.521774 1.490570 0.000000 6 C 2.497156 2.892221 1.490469 2.521149 1.523566 7 C 2.706047 3.048462 2.162580 2.915290 3.098545 8 C 3.047141 2.705491 2.913465 2.159572 2.725886 9 C 3.398626 2.891067 3.768419 2.827060 3.894375 10 C 2.891932 3.397134 2.832279 3.766741 4.320297 11 O 3.466765 4.267266 3.375062 4.838685 5.306942 12 O 4.270833 3.467721 4.840969 3.369540 4.621291 13 H 1.100655 2.171987 2.172173 3.395559 3.987689 14 H 2.171710 1.100629 3.395789 2.172904 3.475553 15 H 2.166146 3.394657 1.102255 3.805933 3.512859 16 H 3.394243 2.165739 3.806354 1.102430 2.211544 17 H 3.470202 2.981850 3.258372 2.120207 1.126139 18 H 3.836139 3.392874 3.295896 2.152612 1.122342 19 H 3.391068 3.832949 2.151662 3.290581 2.178707 20 H 2.987896 3.477474 2.120634 3.262933 2.170594 21 H 3.376549 3.896337 2.398785 3.618302 3.353786 22 H 3.895402 3.378674 3.614526 2.399052 2.664383 23 O 3.314006 3.312039 3.717419 3.713131 4.677263 6 7 8 9 10 6 C 0.000000 7 C 2.726886 0.000000 8 C 3.091408 1.408357 0.000000 9 C 4.316117 2.329369 1.489533 0.000000 10 C 3.896479 1.488842 2.330104 2.279248 0.000000 11 O 4.625406 2.503335 3.538682 3.407015 1.220599 12 O 5.302257 3.537820 2.503536 1.220517 3.407059 13 H 3.476337 3.375467 3.863780 3.903152 3.082589 14 H 3.988381 3.864935 3.377330 3.083883 3.900533 15 H 2.211220 2.559892 3.664238 4.461024 2.960913 16 H 3.512340 3.666896 2.559274 2.954881 4.458967 17 H 2.170632 4.195679 3.794128 4.842596 5.350057 18 H 2.178835 3.267428 2.723730 4.044393 4.649509 19 H 1.122459 2.717160 3.251569 4.636869 4.040738 20 H 1.126072 3.794868 4.190314 5.349305 4.846118 21 H 2.665876 1.092832 2.235175 3.348390 2.249404 22 H 3.343378 2.234235 1.093091 2.250977 3.348509 23 O 4.676758 2.359535 2.360538 1.409115 1.408735 11 12 13 14 15 11 O 0.000000 12 O 4.439246 0.000000 13 H 3.314330 4.708061 0.000000 14 H 4.701929 3.318947 2.508746 0.000000 15 H 3.116226 5.603909 2.506611 4.306897 0.000000 16 H 5.600940 3.108030 4.306623 2.506899 4.888645 17 H 6.292081 5.433942 4.500900 3.820695 4.216390 18 H 5.704795 4.722310 4.934166 4.312125 4.176558 19 H 4.723249 5.690893 4.310474 4.930820 2.496236 20 H 5.439079 6.291827 3.827339 4.508684 2.596740 21 H 2.930626 4.535012 4.052381 4.818278 2.486832 22 H 4.535416 2.931917 4.817670 4.058111 4.399929 23 O 2.234556 2.235207 3.459152 3.456927 4.115354 16 17 18 19 20 16 H 0.000000 17 H 2.598403 0.000000 18 H 2.496267 1.800821 0.000000 19 H 4.171063 2.903544 2.288894 0.000000 20 H 4.220728 2.260138 2.898560 1.800830 0.000000 21 H 4.405659 4.425079 3.350534 2.229580 3.665205 22 H 2.491723 3.667366 2.233770 3.329281 4.415434 23 O 4.109756 5.651438 4.985686 4.978031 5.654228 21 22 23 21 H 0.000000 22 H 2.697714 0.000000 23 O 3.342681 3.343890 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845926 0.701911 1.435076 2 6 0 0.845289 -0.695403 1.437456 3 6 0 1.303608 1.358872 0.294947 4 6 0 1.301740 -1.355899 0.298810 5 6 0 2.402004 -0.762466 -0.513013 6 6 0 2.400111 0.761088 -0.518586 7 6 0 -0.278498 0.704649 -1.026295 8 6 0 -0.274660 -0.703702 -1.025332 9 6 0 -1.464538 -1.140883 -0.243173 10 6 0 -1.468283 1.138362 -0.243380 11 8 0 -1.951853 2.217540 0.058938 12 8 0 -1.945665 -2.221701 0.056847 13 1 0 0.349034 1.259436 2.243597 14 1 0 0.348961 -1.249305 2.248774 15 1 0 1.153382 2.445498 0.187052 16 1 0 1.151360 -2.443138 0.195616 17 1 0 3.375299 -1.127958 -0.080230 18 1 0 2.357502 -1.149167 -1.565692 19 1 0 2.347104 1.139688 -1.573937 20 1 0 3.375580 1.132127 -0.095705 21 1 0 0.139321 1.350784 -1.802323 22 1 0 0.145199 -1.346923 -1.803042 23 8 0 -2.154849 -0.002115 0.217568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577250 0.8585532 0.6511881 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6544316515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000417 0.000461 -0.001138 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515024677686E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140867 -0.000159445 -0.000072280 2 6 0.000444955 0.000268225 -0.000070622 3 6 -0.000200319 -0.000181198 0.000371438 4 6 -0.000142594 0.000103435 0.000199120 5 6 0.000349386 0.000263658 -0.000144369 6 6 -0.000307495 -0.000166427 -0.000091457 7 6 0.000231948 0.000568095 -0.000492066 8 6 -0.000235423 -0.000462594 0.000135345 9 6 -0.000029670 0.000172866 0.000144585 10 6 0.000154420 -0.000045548 0.000030677 11 8 -0.000001929 0.000043917 0.000027433 12 8 0.000058606 -0.000069696 -0.000026157 13 1 -0.000024623 -0.000014511 -0.000040767 14 1 -0.000047446 0.000004090 0.000051287 15 1 0.000095507 0.000013966 -0.000088533 16 1 0.000017799 0.000014686 0.000017734 17 1 0.000020522 0.000061532 0.000003172 18 1 0.000039762 -0.000039986 0.000049913 19 1 -0.000006662 -0.000001176 -0.000017153 20 1 -0.000036440 -0.000039541 -0.000019862 21 1 -0.000120104 0.000065523 0.000077413 22 1 0.000052486 -0.000060733 -0.000015419 23 8 -0.000171817 -0.000339138 -0.000029431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568095 RMS 0.000177026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400845 RMS 0.000074160 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 14 15 16 17 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05369 0.00126 0.00245 0.00856 0.00981 Eigenvalues --- 0.01068 0.01084 0.01435 0.01741 0.01878 Eigenvalues --- 0.02071 0.02388 0.02673 0.02710 0.03016 Eigenvalues --- 0.03291 0.03661 0.03835 0.03868 0.04251 Eigenvalues --- 0.04289 0.04514 0.04938 0.05147 0.05668 Eigenvalues --- 0.06202 0.06876 0.06991 0.07848 0.08084 Eigenvalues --- 0.08608 0.08869 0.09593 0.09813 0.10994 Eigenvalues --- 0.13045 0.14814 0.16053 0.16824 0.26641 Eigenvalues --- 0.28810 0.32251 0.32837 0.32939 0.33313 Eigenvalues --- 0.33781 0.33933 0.34694 0.35184 0.35224 Eigenvalues --- 0.35869 0.36045 0.36851 0.41756 0.46409 Eigenvalues --- 0.49541 0.50370 0.51181 0.54321 0.64312 Eigenvalues --- 1.07407 1.25001 1.28315 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D67 D5 1 0.58019 0.54825 -0.15961 0.14816 0.13211 D76 D17 D82 D35 D11 1 0.12694 -0.12680 -0.12470 0.12320 -0.12174 RFO step: Lambda0=1.261426860D-06 Lambda=-6.56646665D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269355 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64055 -0.00036 0.00000 -0.00033 -0.00033 2.64022 R2 2.63274 -0.00001 0.00000 -0.00045 -0.00045 2.63229 R3 2.07994 -0.00001 0.00000 -0.00003 -0.00003 2.07990 R4 2.63284 0.00013 0.00000 -0.00015 -0.00015 2.63270 R5 2.07989 -0.00002 0.00000 -0.00001 -0.00001 2.07988 R6 2.81658 0.00008 0.00000 0.00016 0.00016 2.81674 R7 4.08668 -0.00012 0.00000 0.00013 0.00013 4.08681 R8 2.08296 0.00006 0.00000 0.00022 0.00022 2.08318 R9 2.81677 0.00001 0.00000 0.00001 0.00001 2.81678 R10 4.08100 -0.00010 0.00000 0.00586 0.00586 4.08686 R11 2.08329 -0.00002 0.00000 -0.00013 -0.00013 2.08316 R12 2.87912 -0.00040 0.00000 -0.00113 -0.00113 2.87799 R13 2.12809 -0.00001 0.00000 -0.00014 -0.00014 2.12795 R14 2.12092 -0.00001 0.00000 0.00019 0.00019 2.12111 R15 2.12114 -0.00001 0.00000 -0.00010 -0.00010 2.12104 R16 2.12797 0.00000 0.00000 0.00011 0.00011 2.12807 R17 2.66141 0.00032 0.00000 0.00024 0.00023 2.66164 R18 2.81350 0.00020 0.00000 0.00105 0.00105 2.81455 R19 2.06515 0.00009 0.00000 0.00032 0.00032 2.06547 R20 2.81481 -0.00003 0.00000 -0.00054 -0.00054 2.81427 R21 2.06564 -0.00006 0.00000 -0.00038 -0.00038 2.06526 R22 2.30644 0.00004 0.00000 0.00009 0.00009 2.30654 R23 2.66284 -0.00011 0.00000 -0.00021 -0.00021 2.66263 R24 2.30660 0.00002 0.00000 -0.00007 -0.00007 2.30652 R25 2.66212 0.00027 0.00000 0.00077 0.00077 2.66289 A1 2.06360 -0.00002 0.00000 -0.00038 -0.00038 2.06321 A2 2.10027 -0.00002 0.00000 -0.00022 -0.00022 2.10005 A3 2.10668 0.00004 0.00000 0.00065 0.00065 2.10733 A4 2.06295 0.00003 0.00000 0.00046 0.00046 2.06342 A5 2.09985 0.00004 0.00000 0.00046 0.00046 2.10032 A6 2.10784 -0.00007 0.00000 -0.00093 -0.00093 2.10691 A7 2.09351 0.00000 0.00000 -0.00082 -0.00082 2.09269 A8 1.68806 0.00003 0.00000 -0.00002 -0.00002 1.68804 A9 2.09463 -0.00005 0.00000 -0.00023 -0.00023 2.09439 A10 1.65430 0.00002 0.00000 0.00198 0.00198 1.65627 A11 2.02887 0.00002 0.00000 0.00013 0.00013 2.02900 A12 1.70996 0.00001 0.00000 0.00048 0.00048 1.71044 A13 2.09232 -0.00008 0.00000 0.00096 0.00096 2.09329 A14 1.68986 0.00003 0.00000 -0.00120 -0.00120 1.68867 A15 2.09364 0.00003 0.00000 0.00018 0.00018 2.09382 A16 1.65554 0.00008 0.00000 -0.00087 -0.00087 1.65467 A17 2.02901 0.00005 0.00000 0.00015 0.00015 2.02916 A18 1.71214 -0.00008 0.00000 -0.00122 -0.00122 1.71093 A19 1.98144 0.00006 0.00000 0.00036 0.00035 1.98179 A20 1.87491 0.00004 0.00000 0.00104 0.00104 1.87595 A21 1.92239 -0.00007 0.00000 -0.00143 -0.00142 1.92096 A22 1.90396 -0.00008 0.00000 -0.00002 -0.00002 1.90394 A23 1.91885 0.00001 0.00000 -0.00016 -0.00016 1.91869 A24 1.85761 0.00003 0.00000 0.00025 0.00025 1.85786 A25 1.98230 -0.00002 0.00000 -0.00009 -0.00010 1.98220 A26 1.92108 0.00001 0.00000 0.00021 0.00021 1.92130 A27 1.87565 0.00004 0.00000 -0.00056 -0.00056 1.87509 A28 1.91855 0.00002 0.00000 0.00034 0.00035 1.91890 A29 1.90397 -0.00004 0.00000 -0.00033 -0.00033 1.90365 A30 1.85757 0.00000 0.00000 0.00043 0.00043 1.85800 A31 1.87560 0.00003 0.00000 0.00211 0.00211 1.87771 A32 1.74694 0.00007 0.00000 -0.00063 -0.00063 1.74631 A33 1.54607 0.00001 0.00000 0.00044 0.00044 1.54651 A34 1.86829 -0.00014 0.00000 -0.00120 -0.00120 1.86709 A35 2.20271 -0.00001 0.00000 -0.00100 -0.00100 2.20171 A36 2.10216 0.00011 0.00000 0.00129 0.00129 2.10345 A37 1.88012 -0.00016 0.00000 -0.00275 -0.00275 1.87737 A38 1.74417 0.00007 0.00000 0.00089 0.00089 1.74506 A39 1.54895 0.00004 0.00000 -0.00131 -0.00131 1.54764 A40 1.86678 0.00007 0.00000 0.00111 0.00111 1.86789 A41 2.20062 0.00001 0.00000 0.00086 0.00086 2.20147 A42 2.10333 -0.00006 0.00000 -0.00035 -0.00035 2.10298 A43 2.35164 0.00005 0.00000 0.00043 0.00043 2.35208 A44 1.90270 0.00006 0.00000 -0.00009 -0.00009 1.90260 A45 2.02880 -0.00011 0.00000 -0.00033 -0.00033 2.02847 A46 2.35237 -0.00003 0.00000 -0.00046 -0.00046 2.35191 A47 1.90254 -0.00002 0.00000 0.00036 0.00036 1.90290 A48 2.02824 0.00005 0.00000 0.00010 0.00010 2.02833 A49 1.88442 0.00003 0.00000 -0.00019 -0.00019 1.88423 D1 -0.00071 0.00001 0.00000 0.00160 0.00160 0.00089 D2 -2.97413 -0.00001 0.00000 0.00170 0.00170 -2.97243 D3 2.97197 0.00003 0.00000 0.00196 0.00196 2.97393 D4 -0.00146 0.00002 0.00000 0.00207 0.00207 0.00061 D5 -0.58604 -0.00003 0.00000 -0.00271 -0.00271 -0.58875 D6 1.15031 0.00001 0.00000 -0.00058 -0.00058 1.14974 D7 2.95253 0.00004 0.00000 -0.00008 -0.00008 2.95244 D8 2.72512 -0.00005 0.00000 -0.00299 -0.00299 2.72213 D9 -1.82172 0.00000 0.00000 -0.00085 -0.00085 -1.82257 D10 -0.01950 0.00002 0.00000 -0.00036 -0.00036 -0.01987 D11 0.59037 0.00000 0.00000 -0.00362 -0.00362 0.58675 D12 -1.14826 -0.00010 0.00000 -0.00209 -0.00209 -1.15035 D13 -2.95392 -0.00003 0.00000 0.00005 0.00005 -2.95387 D14 -2.72019 0.00002 0.00000 -0.00359 -0.00359 -2.72377 D15 1.82436 -0.00007 0.00000 -0.00205 -0.00205 1.82231 D16 0.01870 0.00000 0.00000 0.00008 0.00008 0.01879 D17 0.55766 0.00003 0.00000 0.00588 0.00588 0.56353 D18 2.71720 0.00004 0.00000 0.00643 0.00643 2.72362 D19 -1.54996 0.00007 0.00000 0.00674 0.00674 -1.54322 D20 -1.19791 -0.00002 0.00000 0.00486 0.00486 -1.19304 D21 0.96164 -0.00001 0.00000 0.00541 0.00541 0.96705 D22 2.97766 0.00002 0.00000 0.00572 0.00573 2.98339 D23 -2.96646 -0.00005 0.00000 0.00327 0.00327 -2.96318 D24 -0.80692 -0.00004 0.00000 0.00382 0.00382 -0.80310 D25 1.20911 -0.00001 0.00000 0.00413 0.00414 1.21324 D26 -1.00692 0.00001 0.00000 0.00066 0.00066 -1.00626 D27 0.94085 -0.00011 0.00000 -0.00024 -0.00024 0.94061 D28 3.04733 0.00001 0.00000 0.00111 0.00111 3.04844 D29 1.10407 0.00002 0.00000 0.00019 0.00019 1.10426 D30 3.05185 -0.00009 0.00000 -0.00071 -0.00071 3.05113 D31 -1.12486 0.00002 0.00000 0.00064 0.00064 -1.12422 D32 -3.13053 0.00005 0.00000 0.00080 0.00080 -3.12973 D33 -1.18275 -0.00006 0.00000 -0.00010 -0.00010 -1.18285 D34 0.92373 0.00005 0.00000 0.00125 0.00125 0.92498 D35 -0.56748 0.00000 0.00000 0.00669 0.00669 -0.56079 D36 1.53906 -0.00003 0.00000 0.00761 0.00761 1.54667 D37 -2.72778 -0.00001 0.00000 0.00774 0.00774 -2.72004 D38 1.19071 0.00006 0.00000 0.00496 0.00496 1.19567 D39 -2.98593 0.00003 0.00000 0.00588 0.00588 -2.98006 D40 -0.96959 0.00005 0.00000 0.00600 0.00600 -0.96359 D41 2.96239 0.00002 0.00000 0.00316 0.00316 2.96555 D42 -1.21425 -0.00001 0.00000 0.00408 0.00408 -1.21017 D43 0.80210 0.00001 0.00000 0.00420 0.00420 0.80630 D44 1.00057 0.00000 0.00000 0.00135 0.00135 1.00192 D45 -0.94584 -0.00005 0.00000 0.00063 0.00063 -0.94521 D46 -3.05385 0.00000 0.00000 0.00116 0.00117 -3.05269 D47 -1.10975 0.00007 0.00000 0.00073 0.00074 -1.10902 D48 -3.05616 0.00002 0.00000 0.00001 0.00002 -3.05615 D49 1.11901 0.00006 0.00000 0.00055 0.00055 1.11956 D50 3.12408 0.00002 0.00000 0.00097 0.00097 3.12505 D51 1.17767 -0.00003 0.00000 0.00025 0.00025 1.17792 D52 -0.93034 0.00001 0.00000 0.00078 0.00078 -0.92956 D53 0.00585 0.00002 0.00000 -0.00729 -0.00729 -0.00144 D54 -2.15507 0.00001 0.00000 -0.00777 -0.00777 -2.16283 D55 2.09746 0.00002 0.00000 -0.00829 -0.00829 2.08917 D56 -2.08424 -0.00002 0.00000 -0.00883 -0.00883 -2.09307 D57 2.03802 -0.00002 0.00000 -0.00931 -0.00931 2.02872 D58 0.00737 -0.00001 0.00000 -0.00983 -0.00983 -0.00246 D59 2.16808 -0.00001 0.00000 -0.00902 -0.00902 2.15905 D60 0.00716 -0.00002 0.00000 -0.00950 -0.00950 -0.00234 D61 -2.02350 -0.00001 0.00000 -0.01003 -0.01003 -2.03352 D62 0.00364 -0.00004 0.00000 -0.00122 -0.00122 0.00242 D63 1.86530 0.00000 0.00000 -0.00088 -0.00088 1.86442 D64 -1.77315 0.00003 0.00000 0.00233 0.00234 -1.77082 D65 -1.85992 -0.00007 0.00000 -0.00088 -0.00088 -1.86080 D66 0.00175 -0.00003 0.00000 -0.00054 -0.00054 0.00120 D67 2.64647 0.00000 0.00000 0.00268 0.00268 2.64915 D68 1.77394 -0.00001 0.00000 0.00061 0.00061 1.77455 D69 -2.64758 0.00003 0.00000 0.00094 0.00094 -2.64664 D70 -0.00285 0.00005 0.00000 0.00416 0.00416 0.00131 D71 1.20128 0.00003 0.00000 0.00007 0.00007 1.20135 D72 -1.94988 0.00002 0.00000 -0.00066 -0.00066 -1.95054 D73 -3.12844 0.00004 0.00000 0.00175 0.00175 -3.12669 D74 0.00358 0.00003 0.00000 0.00102 0.00102 0.00460 D75 -0.44507 -0.00004 0.00000 -0.00035 -0.00036 -0.44542 D76 2.68695 -0.00005 0.00000 -0.00108 -0.00109 2.68587 D77 -1.20261 -0.00005 0.00000 -0.00128 -0.00128 -1.20388 D78 1.95028 -0.00011 0.00000 -0.00240 -0.00240 1.94788 D79 3.12377 0.00007 0.00000 0.00102 0.00102 3.12479 D80 -0.00653 0.00002 0.00000 -0.00010 -0.00010 -0.00664 D81 0.44573 0.00003 0.00000 -0.00237 -0.00236 0.44337 D82 -2.68457 -0.00003 0.00000 -0.00349 -0.00348 -2.68805 D83 0.00878 0.00000 0.00000 0.00074 0.00074 0.00951 D84 -3.12388 -0.00004 0.00000 -0.00015 -0.00015 -3.12403 D85 -0.00768 -0.00002 0.00000 -0.00108 -0.00108 -0.00876 D86 3.12634 -0.00003 0.00000 -0.00166 -0.00166 3.12468 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.013911 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-2.652721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127604 -0.254869 -1.160792 2 6 0 0.132463 -1.235526 -1.165120 3 6 0 0.776080 1.038375 -0.780994 4 6 0 -1.157678 -0.866687 -0.790425 5 6 0 -1.664212 0.497814 -1.111944 6 6 0 -0.579009 1.566342 -1.107690 7 6 0 0.303125 0.577516 1.278365 8 6 0 -0.702046 -0.409109 1.273595 9 6 0 -0.059703 -1.687900 1.685844 10 6 0 1.567633 -0.091942 1.692064 11 8 0 2.716635 0.278099 1.872703 12 8 0 -0.453111 -2.829943 1.861202 13 1 0 2.183630 -0.534185 -1.295672 14 1 0 0.396646 -2.295060 -1.302848 15 1 0 1.560242 1.790218 -0.593784 16 1 0 -1.921657 -1.640960 -0.611453 17 1 0 -2.132378 0.452514 -2.135071 18 1 0 -2.483855 0.782009 -0.399696 19 1 0 -0.854275 2.388771 -0.395207 20 1 0 -0.520865 2.035794 -2.129649 21 1 0 0.156924 1.646023 1.456034 22 1 0 -1.768500 -0.243468 1.445776 23 8 0 1.310229 -1.458151 1.922053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397145 0.000000 3 C 1.392946 2.394248 0.000000 4 C 2.394579 1.393163 2.714548 0.000000 5 C 2.891912 2.497066 2.521261 1.490575 0.000000 6 C 2.496430 2.891359 1.490552 2.520941 1.522969 7 C 2.705941 3.047436 2.162646 2.915400 3.096827 8 C 3.049205 2.706788 2.915717 2.162674 2.727466 9 C 3.400972 2.893020 3.770464 2.830521 3.896076 10 C 2.891186 3.395733 2.831994 3.767002 4.319154 11 O 3.465714 4.265839 3.374298 4.838708 5.305489 12 O 4.273420 3.470402 4.843140 3.373710 4.623887 13 H 1.100636 2.171683 2.172334 3.395610 3.988065 14 H 2.171833 1.100624 3.395304 2.172268 3.476165 15 H 2.165885 3.394129 1.102373 3.805904 3.512250 16 H 3.394262 2.165718 3.805965 1.102359 2.211589 17 H 3.475211 2.986601 3.261270 2.120944 1.126065 18 H 3.833670 3.391378 3.292156 2.151654 1.122444 19 H 3.391577 3.834312 2.151849 3.293365 2.178400 20 H 2.983835 3.472562 2.120325 3.259362 2.169872 21 H 3.376890 3.895430 2.399351 3.617798 3.351034 22 H 3.896376 3.378553 3.616146 2.400438 2.665016 23 O 3.314388 3.311696 3.718120 3.714557 4.677417 6 7 8 9 10 6 C 0.000000 7 C 2.729322 0.000000 8 C 3.096460 1.408481 0.000000 9 C 4.320139 2.330191 1.489248 0.000000 10 C 3.898282 1.489397 2.329625 2.279330 0.000000 11 O 4.626401 2.503582 3.538159 3.407070 1.220560 12 O 5.306364 3.538696 2.503535 1.220567 3.407150 13 H 3.475590 3.376069 3.865734 3.905514 3.082466 14 H 3.987532 3.863042 3.376683 3.083695 3.898004 15 H 2.211474 2.560455 3.666346 4.462984 2.961027 16 H 3.512228 3.666429 2.560921 2.957473 4.458789 17 H 2.170041 4.195097 3.795689 4.845280 5.351026 18 H 2.178273 3.259596 2.719101 4.040599 4.642608 19 H 1.122404 2.724163 3.261320 4.645575 4.046761 20 H 1.126128 3.797379 4.194335 5.351313 4.847120 21 H 2.668450 1.093000 2.234878 3.348848 2.250852 22 H 3.348207 2.234652 1.092889 2.250333 3.348641 23 O 4.679329 2.360621 2.360134 1.409004 1.409141 11 12 13 14 15 11 O 0.000000 12 O 4.439297 0.000000 13 H 3.313986 4.710495 0.000000 14 H 4.699747 3.319548 2.508793 0.000000 15 H 3.115655 5.605929 2.506812 4.306533 0.000000 16 H 5.600677 3.111966 4.306563 2.506073 4.888448 17 H 6.293299 5.437340 4.506227 3.825927 4.219059 18 H 5.697616 4.720359 4.931587 4.310606 4.172395 19 H 4.727553 5.699763 4.310843 4.932229 2.495514 20 H 5.439644 6.293400 3.822905 4.503523 2.598114 21 H 2.932056 4.535480 4.053730 4.816744 2.488342 22 H 4.535497 2.931327 4.818649 4.056084 4.401841 23 O 2.234945 2.234924 3.459812 3.454712 4.116289 16 17 18 19 20 16 H 0.000000 17 H 2.597778 0.000000 18 H 2.496335 1.801008 0.000000 19 H 4.174302 2.899959 2.288500 0.000000 20 H 4.217304 2.259154 2.901386 1.801122 0.000000 21 H 4.404459 4.422827 3.341252 2.236357 3.669937 22 H 2.491713 3.665961 2.229149 3.339717 4.419875 23 O 4.110615 5.653533 4.980352 4.985336 5.654807 21 22 23 21 H 0.000000 22 H 2.697691 0.000000 23 O 3.344126 3.343779 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847576 0.702364 1.434179 2 6 0 0.844410 -0.694773 1.437551 3 6 0 1.306189 1.357103 0.293438 4 6 0 1.301074 -1.357432 0.300342 5 6 0 2.400404 -0.765924 -0.514156 6 6 0 2.403811 0.757039 -0.517053 7 6 0 -0.276904 0.703531 -1.027052 8 6 0 -0.277999 -0.704949 -1.025537 9 6 0 -1.468251 -1.139154 -0.242833 10 6 0 -1.465947 1.140175 -0.243585 11 8 0 -1.947187 2.220687 0.057528 12 8 0 -1.951878 -2.218607 0.058279 13 1 0 0.352126 1.261144 2.242692 14 1 0 0.346029 -1.247635 2.248310 15 1 0 1.157855 2.444015 0.184604 16 1 0 1.148739 -2.444406 0.197994 17 1 0 3.374519 -1.135527 -0.086940 18 1 0 2.349050 -1.150474 -1.567419 19 1 0 2.356643 1.138010 -1.571769 20 1 0 3.378672 1.123622 -0.088768 21 1 0 0.142300 1.347110 -1.804691 22 1 0 0.141253 -1.350579 -1.801293 23 8 0 -2.155104 0.001274 0.218633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578003 0.8579884 0.6508711 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6102371096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000319 -0.000048 0.000897 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515039172653E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128938 -0.000051193 -0.000000852 2 6 -0.000288726 -0.000036790 -0.000060024 3 6 -0.000053169 0.000100190 0.000041178 4 6 0.000113763 -0.000013182 -0.000007691 5 6 0.000065829 -0.000040446 0.000080101 6 6 0.000021238 0.000005456 0.000025875 7 6 0.000043425 -0.000132087 0.000040690 8 6 0.000001725 -0.000008315 0.000046954 9 6 0.000094444 0.000094763 -0.000047724 10 6 -0.000060061 -0.000037973 0.000032736 11 8 -0.000010742 -0.000015441 0.000002937 12 8 0.000004384 0.000012391 -0.000006630 13 1 0.000010720 0.000002705 0.000036910 14 1 0.000017095 -0.000000761 0.000002125 15 1 0.000012361 -0.000021848 -0.000041998 16 1 -0.000004995 0.000007342 -0.000000887 17 1 0.000010256 -0.000016779 -0.000006302 18 1 -0.000034543 0.000008411 -0.000031997 19 1 0.000001488 -0.000001666 0.000010259 20 1 -0.000008729 0.000025448 0.000010829 21 1 0.000016846 -0.000053928 -0.000048550 22 1 -0.000037080 -0.000004657 -0.000027708 23 8 -0.000044465 0.000178358 -0.000050233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288726 RMS 0.000060304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181181 RMS 0.000030772 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 14 15 16 17 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05528 0.00066 0.00406 0.00808 0.00969 Eigenvalues --- 0.01010 0.01108 0.01424 0.01743 0.01863 Eigenvalues --- 0.02138 0.02409 0.02673 0.02717 0.02993 Eigenvalues --- 0.03303 0.03661 0.03821 0.03871 0.04261 Eigenvalues --- 0.04310 0.04520 0.04938 0.05150 0.05663 Eigenvalues --- 0.06190 0.06860 0.06989 0.07829 0.08075 Eigenvalues --- 0.08618 0.08866 0.09556 0.09827 0.11020 Eigenvalues --- 0.13068 0.14874 0.16047 0.16823 0.26637 Eigenvalues --- 0.28781 0.32447 0.32837 0.32941 0.33314 Eigenvalues --- 0.33795 0.33934 0.34755 0.35186 0.35237 Eigenvalues --- 0.35876 0.36115 0.36848 0.41770 0.46439 Eigenvalues --- 0.49600 0.50372 0.51197 0.54371 0.64321 Eigenvalues --- 1.07297 1.25011 1.28314 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D67 D5 1 0.57897 0.55113 -0.16318 0.14478 0.13697 D76 D17 D35 D82 D11 1 0.13051 -0.12452 0.12429 -0.12132 -0.11593 RFO step: Lambda0=3.545133988D-09 Lambda=-1.92649949D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268334 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64022 0.00011 0.00000 0.00020 0.00020 2.64042 R2 2.63229 0.00008 0.00000 0.00030 0.00030 2.63259 R3 2.07990 0.00001 0.00000 -0.00002 -0.00002 2.07989 R4 2.63270 -0.00013 0.00000 -0.00020 -0.00020 2.63250 R5 2.07988 0.00000 0.00000 0.00003 0.00003 2.07990 R6 2.81674 -0.00002 0.00000 -0.00009 -0.00009 2.81664 R7 4.08681 -0.00003 0.00000 -0.00008 -0.00008 4.08673 R8 2.08318 -0.00001 0.00000 -0.00003 -0.00003 2.08316 R9 2.81678 -0.00004 0.00000 -0.00002 -0.00002 2.81675 R10 4.08686 -0.00002 0.00000 -0.00166 -0.00166 4.08521 R11 2.08316 0.00000 0.00000 0.00003 0.00003 2.08318 R12 2.87799 0.00002 0.00000 -0.00017 -0.00017 2.87783 R13 2.12795 0.00000 0.00000 0.00009 0.00009 2.12804 R14 2.12111 0.00001 0.00000 0.00003 0.00003 2.12114 R15 2.12104 0.00000 0.00000 0.00005 0.00005 2.12108 R16 2.12807 0.00000 0.00000 0.00000 0.00000 2.12807 R17 2.66164 -0.00004 0.00000 -0.00006 -0.00006 2.66158 R18 2.81455 -0.00010 0.00000 -0.00050 -0.00050 2.81405 R19 2.06547 -0.00006 0.00000 -0.00022 -0.00022 2.06525 R20 2.81427 -0.00010 0.00000 0.00016 0.00016 2.81443 R21 2.06526 0.00003 0.00000 0.00011 0.00011 2.06537 R22 2.30654 -0.00001 0.00000 0.00001 0.00001 2.30654 R23 2.66263 -0.00006 0.00000 -0.00031 -0.00031 2.66232 R24 2.30652 -0.00001 0.00000 0.00004 0.00004 2.30656 R25 2.66289 -0.00018 0.00000 -0.00059 -0.00059 2.66230 A1 2.06321 -0.00004 0.00000 -0.00008 -0.00008 2.06314 A2 2.10005 0.00003 0.00000 0.00019 0.00019 2.10025 A3 2.10733 0.00001 0.00000 -0.00017 -0.00017 2.10716 A4 2.06342 0.00002 0.00000 -0.00002 -0.00002 2.06339 A5 2.10032 -0.00003 0.00000 -0.00033 -0.00033 2.09998 A6 2.10691 0.00001 0.00000 0.00019 0.00019 2.10710 A7 2.09269 0.00000 0.00000 0.00015 0.00015 2.09284 A8 1.68804 0.00001 0.00000 0.00040 0.00040 1.68844 A9 2.09439 0.00000 0.00000 -0.00048 -0.00048 2.09391 A10 1.65627 -0.00003 0.00000 -0.00090 -0.00090 1.65537 A11 2.02900 0.00000 0.00000 0.00018 0.00018 2.02918 A12 1.71044 0.00001 0.00000 0.00088 0.00088 1.71132 A13 2.09329 0.00002 0.00000 0.00001 0.00001 2.09330 A14 1.68867 0.00003 0.00000 0.00003 0.00003 1.68869 A15 2.09382 -0.00003 0.00000 -0.00003 -0.00003 2.09379 A16 1.65467 -0.00005 0.00000 0.00004 0.00004 1.65471 A17 2.02916 0.00001 0.00000 -0.00034 -0.00034 2.02882 A18 1.71093 0.00002 0.00000 0.00085 0.00085 1.71178 A19 1.98179 0.00003 0.00000 0.00027 0.00027 1.98206 A20 1.87595 -0.00002 0.00000 -0.00026 -0.00026 1.87569 A21 1.92096 0.00001 0.00000 0.00032 0.00032 1.92128 A22 1.90394 0.00000 0.00000 -0.00006 -0.00006 1.90387 A23 1.91869 -0.00001 0.00000 0.00012 0.00012 1.91881 A24 1.85786 0.00000 0.00000 -0.00045 -0.00045 1.85741 A25 1.98220 -0.00001 0.00000 -0.00018 -0.00019 1.98201 A26 1.92130 0.00000 0.00000 0.00008 0.00008 1.92138 A27 1.87509 0.00001 0.00000 0.00025 0.00025 1.87534 A28 1.91890 0.00001 0.00000 -0.00003 -0.00003 1.91888 A29 1.90365 0.00000 0.00000 0.00019 0.00019 1.90383 A30 1.85800 -0.00001 0.00000 -0.00030 -0.00030 1.85769 A31 1.87771 0.00000 0.00000 0.00005 0.00005 1.87776 A32 1.74631 0.00000 0.00000 -0.00149 -0.00149 1.74481 A33 1.54651 -0.00001 0.00000 -0.00003 -0.00003 1.54648 A34 1.86709 0.00004 0.00000 0.00058 0.00058 1.86768 A35 2.20171 0.00000 0.00000 0.00015 0.00015 2.20186 A36 2.10345 -0.00003 0.00000 -0.00008 -0.00008 2.10337 A37 1.87737 0.00003 0.00000 0.00011 0.00010 1.87747 A38 1.74506 0.00000 0.00000 0.00156 0.00156 1.74662 A39 1.54764 -0.00003 0.00000 -0.00075 -0.00074 1.54689 A40 1.86789 -0.00005 0.00000 -0.00068 -0.00068 1.86721 A41 2.20147 0.00002 0.00000 0.00016 0.00016 2.20163 A42 2.10298 0.00004 0.00000 0.00019 0.00019 2.10317 A43 2.35208 0.00000 0.00000 -0.00018 -0.00018 2.35189 A44 1.90260 0.00000 0.00000 0.00017 0.00017 1.90277 A45 2.02847 0.00000 0.00000 0.00002 0.00002 2.02848 A46 2.35191 0.00002 0.00000 0.00020 0.00020 2.35210 A47 1.90290 -0.00002 0.00000 -0.00025 -0.00025 1.90265 A48 2.02833 -0.00001 0.00000 0.00006 0.00006 2.02839 A49 1.88423 0.00003 0.00000 0.00019 0.00019 1.88442 D1 0.00089 -0.00002 0.00000 -0.00244 -0.00244 -0.00155 D2 -2.97243 0.00000 0.00000 -0.00139 -0.00139 -2.97382 D3 2.97393 -0.00002 0.00000 -0.00280 -0.00280 2.97113 D4 0.00061 0.00000 0.00000 -0.00175 -0.00175 -0.00114 D5 -0.58875 0.00003 0.00000 0.00135 0.00135 -0.58739 D6 1.14974 0.00000 0.00000 0.00057 0.00057 1.15030 D7 2.95244 0.00002 0.00000 0.00174 0.00174 2.95418 D8 2.72213 0.00002 0.00000 0.00168 0.00168 2.72381 D9 -1.82257 0.00000 0.00000 0.00090 0.00090 -1.82168 D10 -0.01987 0.00002 0.00000 0.00206 0.00206 -0.01780 D11 0.58675 0.00001 0.00000 0.00105 0.00105 0.58781 D12 -1.15035 0.00004 0.00000 0.00098 0.00098 -1.14937 D13 -2.95387 0.00001 0.00000 -0.00003 -0.00003 -2.95390 D14 -2.72377 -0.00002 0.00000 -0.00006 -0.00006 -2.72383 D15 1.82231 0.00002 0.00000 -0.00013 -0.00013 1.82218 D16 0.01879 -0.00001 0.00000 -0.00114 -0.00114 0.01764 D17 0.56353 -0.00001 0.00000 0.00107 0.00107 0.56461 D18 2.72362 -0.00001 0.00000 0.00097 0.00096 2.72459 D19 -1.54322 -0.00001 0.00000 0.00078 0.00078 -1.54244 D20 -1.19304 -0.00001 0.00000 0.00112 0.00112 -1.19192 D21 0.96705 -0.00001 0.00000 0.00101 0.00101 0.96806 D22 2.98339 -0.00001 0.00000 0.00083 0.00083 2.98422 D23 -2.96318 -0.00001 0.00000 0.00056 0.00056 -2.96263 D24 -0.80310 -0.00001 0.00000 0.00045 0.00045 -0.80265 D25 1.21324 -0.00001 0.00000 0.00027 0.00027 1.21351 D26 -1.00626 0.00000 0.00000 0.00364 0.00364 -1.00262 D27 0.94061 0.00004 0.00000 0.00368 0.00368 0.94430 D28 3.04844 0.00001 0.00000 0.00348 0.00348 3.05193 D29 1.10426 0.00000 0.00000 0.00369 0.00369 1.10795 D30 3.05113 0.00004 0.00000 0.00373 0.00373 3.05487 D31 -1.12422 0.00001 0.00000 0.00353 0.00353 -1.12069 D32 -3.12973 0.00000 0.00000 0.00385 0.00385 -3.12588 D33 -1.18285 0.00004 0.00000 0.00389 0.00389 -1.17896 D34 0.92498 0.00001 0.00000 0.00369 0.00369 0.92867 D35 -0.56079 -0.00001 0.00000 0.00130 0.00130 -0.55949 D36 1.54667 -0.00001 0.00000 0.00121 0.00121 1.54788 D37 -2.72004 -0.00002 0.00000 0.00070 0.00070 -2.71935 D38 1.19567 0.00000 0.00000 0.00136 0.00136 1.19703 D39 -2.98006 0.00000 0.00000 0.00127 0.00127 -2.97879 D40 -0.96359 -0.00001 0.00000 0.00076 0.00076 -0.96283 D41 2.96555 0.00000 0.00000 0.00228 0.00228 2.96783 D42 -1.21017 0.00000 0.00000 0.00219 0.00219 -1.20799 D43 0.80630 -0.00002 0.00000 0.00168 0.00168 0.80798 D44 1.00192 0.00001 0.00000 0.00351 0.00351 1.00543 D45 -0.94521 0.00006 0.00000 0.00359 0.00359 -0.94163 D46 -3.05269 0.00002 0.00000 0.00342 0.00342 -3.04927 D47 -1.10902 -0.00001 0.00000 0.00348 0.00348 -1.10553 D48 -3.05615 0.00004 0.00000 0.00356 0.00356 -3.05259 D49 1.11956 0.00001 0.00000 0.00339 0.00339 1.12295 D50 3.12505 -0.00001 0.00000 0.00368 0.00368 3.12872 D51 1.17792 0.00004 0.00000 0.00375 0.00375 1.18167 D52 -0.92956 0.00001 0.00000 0.00358 0.00358 -0.92597 D53 -0.00144 -0.00001 0.00000 -0.00219 -0.00219 -0.00363 D54 -2.16283 -0.00001 0.00000 -0.00214 -0.00214 -2.16497 D55 2.08917 0.00000 0.00000 -0.00187 -0.00187 2.08730 D56 -2.09307 0.00001 0.00000 -0.00198 -0.00198 -2.09506 D57 2.02872 0.00001 0.00000 -0.00193 -0.00193 2.02678 D58 -0.00246 0.00001 0.00000 -0.00166 -0.00166 -0.00413 D59 2.15905 0.00001 0.00000 -0.00148 -0.00148 2.15757 D60 -0.00234 0.00002 0.00000 -0.00143 -0.00143 -0.00377 D61 -2.03352 0.00002 0.00000 -0.00116 -0.00116 -2.03468 D62 0.00242 0.00001 0.00000 -0.00417 -0.00417 -0.00175 D63 1.86442 0.00000 0.00000 -0.00265 -0.00265 1.86177 D64 -1.77082 0.00002 0.00000 -0.00334 -0.00334 -1.77416 D65 -1.86080 0.00000 0.00000 -0.00275 -0.00275 -1.86355 D66 0.00120 -0.00001 0.00000 -0.00123 -0.00123 -0.00003 D67 2.64915 0.00000 0.00000 -0.00192 -0.00192 2.64723 D68 1.77455 -0.00001 0.00000 -0.00410 -0.00410 1.77045 D69 -2.64664 -0.00002 0.00000 -0.00258 -0.00258 -2.64922 D70 0.00131 0.00000 0.00000 -0.00327 -0.00327 -0.00196 D71 1.20135 -0.00001 0.00000 0.00114 0.00114 1.20249 D72 -1.95054 0.00000 0.00000 0.00134 0.00134 -1.94920 D73 -3.12669 0.00000 0.00000 0.00078 0.00078 -3.12591 D74 0.00460 0.00001 0.00000 0.00098 0.00098 0.00558 D75 -0.44542 0.00001 0.00000 0.00210 0.00210 -0.44333 D76 2.68587 0.00002 0.00000 0.00230 0.00230 2.68817 D77 -1.20388 0.00001 0.00000 0.00142 0.00142 -1.20246 D78 1.94788 0.00002 0.00000 0.00163 0.00163 1.94951 D79 3.12479 0.00000 0.00000 0.00089 0.00089 3.12568 D80 -0.00664 0.00001 0.00000 0.00110 0.00110 -0.00553 D81 0.44337 -0.00001 0.00000 0.00153 0.00153 0.44490 D82 -2.68805 0.00000 0.00000 0.00174 0.00174 -2.68632 D83 0.00951 0.00000 0.00000 -0.00048 -0.00048 0.00903 D84 -3.12403 0.00000 0.00000 -0.00031 -0.00031 -3.12434 D85 -0.00876 0.00000 0.00000 -0.00029 -0.00029 -0.00905 D86 3.12468 0.00000 0.00000 -0.00013 -0.00012 3.12455 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.011877 0.001800 NO RMS Displacement 0.002683 0.001200 NO Predicted change in Energy=-9.616306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127085 -0.257197 -1.160068 2 6 0 0.130285 -1.236307 -1.166046 3 6 0 0.776919 1.036703 -0.780665 4 6 0 -1.159102 -0.866064 -0.790532 5 6 0 -1.663935 0.499375 -1.110680 6 6 0 -0.577339 1.566363 -1.107844 7 6 0 0.300931 0.577437 1.278308 8 6 0 -0.702260 -0.411150 1.272892 9 6 0 -0.056468 -1.688516 1.684464 10 6 0 1.566589 -0.088544 1.693155 11 8 0 2.714449 0.284384 1.875250 12 8 0 -0.446908 -2.831782 1.858511 13 1 0 2.182949 -0.538047 -1.292944 14 1 0 0.393190 -2.296043 -1.304770 15 1 0 1.562254 1.787396 -0.593840 16 1 0 -1.924319 -1.639443 -0.612891 17 1 0 -2.133687 0.454981 -2.133173 18 1 0 -2.482444 0.784680 -0.397546 19 1 0 -0.851398 2.390001 -0.396254 20 1 0 -0.518758 2.034867 -2.130212 21 1 0 0.152477 1.645779 1.454377 22 1 0 -1.769045 -0.247975 1.445737 23 8 0 1.312457 -1.455225 1.922064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397249 0.000000 3 C 1.393104 2.394417 0.000000 4 C 2.394562 1.393058 2.714553 0.000000 5 C 2.892167 2.496975 2.520992 1.490562 0.000000 6 C 2.496629 2.891207 1.490503 2.521078 1.522879 7 C 2.706441 3.048550 2.162605 2.914703 3.094198 8 C 3.047868 2.706000 2.915706 2.161798 2.726773 9 C 3.397181 2.892192 3.768052 2.831578 3.896620 10 C 2.891797 3.399318 2.830114 3.768637 4.317803 11 O 3.467880 4.270818 3.372519 4.840900 5.303984 12 O 4.268227 3.467944 4.840266 3.374714 4.625350 13 H 1.100628 2.171889 2.172369 3.395485 3.988481 14 H 2.171736 1.100638 3.395458 2.172301 3.476175 15 H 2.165721 3.394221 1.102358 3.805958 3.512039 16 H 3.394271 2.165617 3.806126 1.102374 2.211365 17 H 3.476602 2.986864 3.261795 2.120769 1.126113 18 H 3.833490 3.391361 3.291465 2.151889 1.122460 19 H 3.391970 3.834891 2.151884 3.294251 2.178322 20 H 2.983879 3.471520 2.120469 3.258863 2.169934 21 H 3.377351 3.895322 2.399231 3.615136 3.345611 22 H 3.895879 3.377228 3.617899 2.398950 2.665493 23 O 3.311974 3.313892 3.715003 3.716704 4.677276 6 7 8 9 10 6 C 0.000000 7 C 2.728196 0.000000 8 C 3.097429 1.408448 0.000000 9 C 4.320015 2.329644 1.489330 0.000000 10 C 3.896247 1.489133 2.329886 2.279100 0.000000 11 O 4.623655 2.503455 3.538432 3.406863 1.220581 12 O 5.306595 3.538174 2.503521 1.220571 3.406885 13 H 3.475916 3.376039 3.863166 3.899170 3.082003 14 H 3.987341 3.864931 3.375970 3.083310 3.903520 15 H 2.211541 2.561225 3.666922 4.460145 2.957958 16 H 3.512339 3.666461 2.560920 2.961270 4.462015 17 H 2.169951 4.192919 3.794792 4.846006 5.350537 18 H 2.178297 3.255551 2.718350 4.041883 4.639850 19 H 1.122430 2.723492 3.264159 4.647107 4.044190 20 H 1.126128 3.796578 4.194972 5.350612 4.845171 21 H 2.665317 1.092883 2.234831 3.348750 2.250467 22 H 3.351531 2.234757 1.092946 2.250571 3.348595 23 O 4.677784 2.359941 2.360212 1.408842 1.408829 11 12 13 14 15 11 O 0.000000 12 O 4.439026 0.000000 13 H 3.316073 4.702025 0.000000 14 H 4.707374 3.316493 2.508770 0.000000 15 H 3.111752 5.602460 2.506331 4.306577 0.000000 16 H 5.604474 3.116448 4.306414 2.506126 4.888740 17 H 6.292931 5.438895 4.508374 3.826159 4.219580 18 H 5.694171 4.723558 4.931250 4.310821 4.171756 19 H 4.723199 5.702157 4.311007 4.932890 2.495574 20 H 5.437052 6.292802 3.823627 4.502198 2.598517 21 H 2.931591 4.535542 4.054588 4.817551 2.490525 22 H 4.535373 2.931636 4.816926 4.054027 4.404562 23 O 2.234729 2.234796 3.454743 3.458971 4.111783 16 17 18 19 20 16 H 0.000000 17 H 2.596479 0.000000 18 H 2.496847 1.800760 0.000000 19 H 4.175465 2.899216 2.288529 0.000000 20 H 4.216446 2.259213 2.901924 1.800939 0.000000 21 H 4.402200 4.417586 3.333754 2.233039 3.667591 22 H 2.489627 3.665475 2.230023 3.345732 4.422895 23 O 4.115417 5.654179 4.979863 4.984238 5.652878 21 22 23 21 H 0.000000 22 H 2.697894 0.000000 23 O 3.343728 3.343650 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845232 0.696970 1.436650 2 6 0 0.846552 -0.700277 1.435558 3 6 0 1.303032 1.356797 0.298323 4 6 0 1.303752 -1.357755 0.295689 5 6 0 2.400963 -0.760781 -0.517651 6 6 0 2.402202 0.762094 -0.513929 7 6 0 -0.276828 0.703749 -1.026227 8 6 0 -0.277426 -0.704699 -1.025963 9 6 0 -1.467509 -1.139069 -0.242940 10 6 0 -1.466238 1.140031 -0.243616 11 8 0 -1.948135 2.220332 0.057282 12 8 0 -1.950654 -2.218692 0.058355 13 1 0 0.346890 1.251752 2.246128 14 1 0 0.350101 -1.257016 2.244867 15 1 0 1.152570 2.443837 0.193933 16 1 0 1.154781 -2.444901 0.190094 17 1 0 3.376175 -1.130796 -0.093175 18 1 0 2.349434 -1.140956 -1.572511 19 1 0 2.355272 1.147559 -1.567050 20 1 0 3.376277 1.128397 -0.083619 21 1 0 0.143736 1.348231 -1.802218 22 1 0 0.141164 -1.349661 -1.802712 23 8 0 -2.154810 0.001009 0.218226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578497 0.8581889 0.6510133 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6330093585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000925 0.000020 -0.000401 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515044322278E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065394 0.000045277 -0.000000999 2 6 0.000078487 -0.000016423 0.000034116 3 6 0.000024937 -0.000060263 0.000000992 4 6 -0.000028617 0.000036407 -0.000019680 5 6 -0.000059156 -0.000020166 -0.000032890 6 6 0.000027434 0.000042681 -0.000001188 7 6 0.000041690 0.000125567 -0.000087040 8 6 -0.000009433 -0.000070612 0.000040552 9 6 -0.000139340 -0.000025862 0.000000518 10 6 0.000048607 0.000090009 0.000005925 11 8 0.000002902 0.000009684 0.000000632 12 8 0.000010171 -0.000000759 -0.000004949 13 1 -0.000007938 -0.000001019 -0.000024654 14 1 -0.000008280 -0.000003072 -0.000004791 15 1 -0.000002291 -0.000000395 0.000016814 16 1 0.000004163 -0.000001772 0.000021340 17 1 0.000021832 -0.000008184 -0.000010633 18 1 -0.000001068 -0.000011142 0.000000156 19 1 0.000005670 -0.000004056 0.000006083 20 1 -0.000001858 0.000003937 -0.000001422 21 1 -0.000017501 0.000022521 0.000025323 22 1 -0.000000322 -0.000010738 0.000002831 23 8 0.000075308 -0.000141619 0.000032962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141619 RMS 0.000041998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144042 RMS 0.000019599 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 14 15 16 17 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05569 0.00030 0.00387 0.00842 0.00967 Eigenvalues --- 0.01020 0.01159 0.01413 0.01736 0.01848 Eigenvalues --- 0.02156 0.02434 0.02684 0.02720 0.03002 Eigenvalues --- 0.03299 0.03666 0.03821 0.03871 0.04262 Eigenvalues --- 0.04321 0.04523 0.04938 0.05155 0.05672 Eigenvalues --- 0.06170 0.06855 0.06991 0.07821 0.08071 Eigenvalues --- 0.08622 0.08864 0.09542 0.09830 0.11076 Eigenvalues --- 0.13093 0.14905 0.16052 0.16822 0.26650 Eigenvalues --- 0.28869 0.32552 0.32838 0.32943 0.33316 Eigenvalues --- 0.33810 0.33935 0.34790 0.35188 0.35252 Eigenvalues --- 0.35878 0.36167 0.36858 0.41789 0.46460 Eigenvalues --- 0.49614 0.50377 0.51235 0.54402 0.64326 Eigenvalues --- 1.07336 1.25022 1.28316 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D67 D5 1 0.57966 0.55457 -0.16221 0.14369 0.13470 D76 D17 D35 D82 D11 1 0.12946 -0.12538 0.12148 -0.12100 -0.11585 RFO step: Lambda0=2.326017528D-09 Lambda=-7.07127281D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00252000 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64042 -0.00002 0.00000 -0.00004 -0.00004 2.64038 R2 2.63259 -0.00004 0.00000 -0.00009 -0.00009 2.63250 R3 2.07989 0.00000 0.00000 0.00002 0.00002 2.07990 R4 2.63250 0.00003 0.00000 0.00006 0.00006 2.63256 R5 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07989 R6 2.81664 0.00001 0.00000 0.00003 0.00003 2.81668 R7 4.08673 -0.00001 0.00000 0.00029 0.00029 4.08702 R8 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R9 2.81675 0.00000 0.00000 -0.00002 -0.00002 2.81674 R10 4.08521 0.00002 0.00000 0.00039 0.00039 4.08560 R11 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R12 2.87783 0.00004 0.00000 0.00014 0.00014 2.87797 R13 2.12804 0.00000 0.00000 0.00001 0.00001 2.12806 R14 2.12114 0.00000 0.00000 -0.00005 -0.00005 2.12109 R15 2.12108 0.00000 0.00000 0.00004 0.00004 2.12113 R16 2.12807 0.00000 0.00000 -0.00004 -0.00004 2.12803 R17 2.66158 0.00010 0.00000 0.00000 0.00000 2.66158 R18 2.81405 0.00005 0.00000 0.00013 0.00013 2.81418 R19 2.06525 0.00003 0.00000 0.00006 0.00006 2.06531 R20 2.81443 0.00001 0.00000 -0.00005 -0.00005 2.81438 R21 2.06537 0.00000 0.00000 -0.00003 -0.00003 2.06534 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30655 R23 2.66232 0.00009 0.00000 0.00004 0.00004 2.66237 R24 2.30656 0.00001 0.00000 -0.00001 -0.00001 2.30655 R25 2.66230 0.00014 0.00000 0.00004 0.00004 2.66235 A1 2.06314 0.00003 0.00000 0.00013 0.00013 2.06326 A2 2.10025 -0.00002 0.00000 -0.00007 -0.00007 2.10018 A3 2.10716 -0.00001 0.00000 -0.00006 -0.00006 2.10710 A4 2.06339 -0.00001 0.00000 -0.00011 -0.00011 2.06328 A5 2.09998 0.00001 0.00000 0.00010 0.00010 2.10009 A6 2.10710 0.00000 0.00000 0.00004 0.00004 2.10715 A7 2.09284 -0.00001 0.00000 0.00047 0.00047 2.09330 A8 1.68844 0.00000 0.00000 -0.00024 -0.00024 1.68820 A9 2.09391 0.00001 0.00000 0.00001 0.00001 2.09392 A10 1.65537 0.00002 0.00000 -0.00043 -0.00043 1.65495 A11 2.02918 0.00000 0.00000 -0.00023 -0.00023 2.02896 A12 1.71132 -0.00001 0.00000 0.00004 0.00004 1.71136 A13 2.09330 -0.00001 0.00000 -0.00041 -0.00041 2.09289 A14 1.68869 -0.00001 0.00000 0.00030 0.00030 1.68899 A15 2.09379 0.00001 0.00000 0.00012 0.00012 2.09390 A16 1.65471 0.00003 0.00000 0.00044 0.00044 1.65515 A17 2.02882 0.00000 0.00000 0.00020 0.00020 2.02902 A18 1.71178 -0.00001 0.00000 -0.00050 -0.00050 1.71128 A19 1.98206 -0.00001 0.00000 -0.00012 -0.00013 1.98193 A20 1.87569 0.00000 0.00000 -0.00021 -0.00021 1.87548 A21 1.92128 -0.00001 0.00000 0.00012 0.00012 1.92140 A22 1.90387 0.00000 0.00000 0.00003 0.00003 1.90390 A23 1.91881 0.00001 0.00000 0.00003 0.00003 1.91884 A24 1.85741 0.00001 0.00000 0.00017 0.00017 1.85758 A25 1.98201 -0.00001 0.00000 0.00007 0.00006 1.98207 A26 1.92138 0.00000 0.00000 -0.00024 -0.00024 1.92113 A27 1.87534 0.00000 0.00000 0.00023 0.00023 1.87557 A28 1.91888 0.00001 0.00000 -0.00007 -0.00007 1.91880 A29 1.90383 0.00000 0.00000 0.00006 0.00006 1.90389 A30 1.85769 0.00000 0.00000 -0.00003 -0.00003 1.85767 A31 1.87776 0.00000 0.00000 -0.00043 -0.00043 1.87734 A32 1.74481 0.00001 0.00000 0.00125 0.00125 1.74606 A33 1.54648 0.00001 0.00000 -0.00021 -0.00021 1.54627 A34 1.86768 -0.00002 0.00000 -0.00014 -0.00014 1.86753 A35 2.20186 0.00000 0.00000 0.00002 0.00002 2.20188 A36 2.10337 0.00001 0.00000 -0.00012 -0.00012 2.10326 A37 1.87747 -0.00002 0.00000 0.00037 0.00037 1.87784 A38 1.74662 0.00000 0.00000 -0.00138 -0.00138 1.74524 A39 1.54689 0.00001 0.00000 0.00043 0.00043 1.54733 A40 1.86721 0.00003 0.00000 0.00016 0.00016 1.86737 A41 2.20163 0.00000 0.00000 -0.00010 -0.00010 2.20153 A42 2.10317 -0.00002 0.00000 0.00016 0.00016 2.10333 A43 2.35189 0.00001 0.00000 0.00002 0.00002 2.35191 A44 1.90277 0.00001 0.00000 -0.00005 -0.00006 1.90271 A45 2.02848 -0.00001 0.00000 0.00004 0.00004 2.02852 A46 2.35210 -0.00001 0.00000 -0.00005 -0.00005 2.35206 A47 1.90265 0.00000 0.00000 0.00005 0.00005 1.90271 A48 2.02839 0.00001 0.00000 -0.00001 -0.00001 2.02838 A49 1.88442 -0.00002 0.00000 -0.00001 -0.00001 1.88441 D1 -0.00155 0.00002 0.00000 0.00147 0.00147 -0.00008 D2 -2.97382 0.00000 0.00000 0.00126 0.00126 -2.97256 D3 2.97113 0.00002 0.00000 0.00145 0.00145 2.97258 D4 -0.00114 0.00000 0.00000 0.00124 0.00124 0.00010 D5 -0.58739 -0.00002 0.00000 0.00024 0.00024 -0.58716 D6 1.15030 0.00000 0.00000 -0.00031 -0.00031 1.14999 D7 2.95418 -0.00001 0.00000 -0.00041 -0.00041 2.95376 D8 2.72381 -0.00002 0.00000 0.00025 0.00025 2.72407 D9 -1.82168 0.00000 0.00000 -0.00029 -0.00029 -1.82197 D10 -0.01780 -0.00001 0.00000 -0.00040 -0.00040 -0.01820 D11 0.58781 0.00000 0.00000 0.00027 0.00027 0.58807 D12 -1.14937 -0.00003 0.00000 -0.00034 -0.00034 -1.14970 D13 -2.95390 0.00000 0.00000 0.00003 0.00003 -2.95387 D14 -2.72383 0.00001 0.00000 0.00048 0.00048 -2.72335 D15 1.82218 -0.00001 0.00000 -0.00012 -0.00012 1.82206 D16 0.01764 0.00001 0.00000 0.00025 0.00025 0.01789 D17 0.56461 0.00000 0.00000 -0.00377 -0.00377 0.56084 D18 2.72459 0.00000 0.00000 -0.00401 -0.00401 2.72058 D19 -1.54244 0.00000 0.00000 -0.00404 -0.00404 -1.54648 D20 -1.19192 -0.00001 0.00000 -0.00332 -0.00332 -1.19524 D21 0.96806 0.00000 0.00000 -0.00356 -0.00356 0.96450 D22 2.98422 0.00000 0.00000 -0.00360 -0.00360 2.98062 D23 -2.96263 0.00000 0.00000 -0.00310 -0.00310 -2.96573 D24 -0.80265 0.00000 0.00000 -0.00334 -0.00334 -0.80598 D25 1.21351 0.00000 0.00000 -0.00337 -0.00337 1.21014 D26 -1.00262 0.00001 0.00000 -0.00275 -0.00274 -1.00537 D27 0.94430 0.00000 0.00000 -0.00252 -0.00252 0.94177 D28 3.05193 0.00001 0.00000 -0.00259 -0.00259 3.04934 D29 1.10795 0.00001 0.00000 -0.00239 -0.00239 1.10556 D30 3.05487 -0.00001 0.00000 -0.00217 -0.00217 3.05269 D31 -1.12069 0.00000 0.00000 -0.00224 -0.00224 -1.12293 D32 -3.12588 0.00001 0.00000 -0.00270 -0.00270 -3.12858 D33 -1.17896 -0.00001 0.00000 -0.00248 -0.00248 -1.18145 D34 0.92867 0.00000 0.00000 -0.00255 -0.00255 0.92612 D35 -0.55949 -0.00001 0.00000 -0.00378 -0.00378 -0.56327 D36 1.54788 -0.00001 0.00000 -0.00396 -0.00396 1.54391 D37 -2.71935 -0.00001 0.00000 -0.00382 -0.00382 -2.72316 D38 1.19703 0.00000 0.00000 -0.00324 -0.00324 1.19378 D39 -2.97879 -0.00001 0.00000 -0.00343 -0.00343 -2.98222 D40 -0.96283 0.00000 0.00000 -0.00328 -0.00328 -0.96611 D41 2.96783 -0.00001 0.00000 -0.00354 -0.00354 2.96429 D42 -1.20799 -0.00001 0.00000 -0.00372 -0.00373 -1.21171 D43 0.80798 0.00000 0.00000 -0.00358 -0.00358 0.80440 D44 1.00543 0.00000 0.00000 -0.00277 -0.00277 1.00266 D45 -0.94163 -0.00002 0.00000 -0.00248 -0.00248 -0.94411 D46 -3.04927 0.00000 0.00000 -0.00262 -0.00262 -3.05189 D47 -1.10553 0.00001 0.00000 -0.00248 -0.00248 -1.10801 D48 -3.05259 -0.00002 0.00000 -0.00220 -0.00220 -3.05479 D49 1.12295 0.00000 0.00000 -0.00234 -0.00234 1.12062 D50 3.12872 0.00000 0.00000 -0.00269 -0.00269 3.12604 D51 1.18167 -0.00002 0.00000 -0.00241 -0.00241 1.17926 D52 -0.92597 0.00000 0.00000 -0.00254 -0.00254 -0.92852 D53 -0.00363 0.00001 0.00000 0.00515 0.00515 0.00152 D54 -2.16497 0.00001 0.00000 0.00548 0.00548 -2.15949 D55 2.08730 0.00001 0.00000 0.00553 0.00552 2.09283 D56 -2.09506 0.00001 0.00000 0.00548 0.00548 -2.08958 D57 2.02678 0.00001 0.00000 0.00581 0.00581 2.03259 D58 -0.00413 0.00001 0.00000 0.00585 0.00585 0.00172 D59 2.15757 0.00000 0.00000 0.00524 0.00524 2.16281 D60 -0.00377 0.00000 0.00000 0.00557 0.00557 0.00180 D61 -2.03468 0.00000 0.00000 0.00561 0.00561 -2.02907 D62 -0.00175 -0.00001 0.00000 0.00326 0.00326 0.00151 D63 1.86177 -0.00001 0.00000 0.00192 0.00192 1.86369 D64 -1.77416 0.00000 0.00000 0.00243 0.00243 -1.77173 D65 -1.86355 -0.00001 0.00000 0.00209 0.00209 -1.86146 D66 -0.00003 -0.00001 0.00000 0.00075 0.00075 0.00072 D67 2.64723 0.00000 0.00000 0.00126 0.00126 2.64849 D68 1.77045 0.00000 0.00000 0.00264 0.00264 1.77309 D69 -2.64922 0.00000 0.00000 0.00130 0.00130 -2.64792 D70 -0.00196 0.00001 0.00000 0.00181 0.00181 -0.00015 D71 1.20249 0.00001 0.00000 -0.00054 -0.00054 1.20195 D72 -1.94920 0.00001 0.00000 -0.00066 -0.00066 -1.94985 D73 -3.12591 0.00000 0.00000 -0.00055 -0.00055 -3.12646 D74 0.00558 0.00001 0.00000 -0.00067 -0.00067 0.00491 D75 -0.44333 -0.00001 0.00000 -0.00102 -0.00102 -0.44435 D76 2.68817 -0.00001 0.00000 -0.00114 -0.00114 2.68703 D77 -1.20246 0.00000 0.00000 -0.00064 -0.00064 -1.20311 D78 1.94951 -0.00001 0.00000 -0.00070 -0.00070 1.94881 D79 3.12568 0.00001 0.00000 -0.00054 -0.00054 3.12514 D80 -0.00553 0.00000 0.00000 -0.00060 -0.00060 -0.00613 D81 0.44490 0.00000 0.00000 -0.00093 -0.00093 0.44397 D82 -2.68632 -0.00001 0.00000 -0.00099 -0.00099 -2.68731 D83 0.00903 0.00000 0.00000 0.00018 0.00018 0.00921 D84 -3.12434 0.00000 0.00000 0.00013 0.00013 -3.12422 D85 -0.00905 0.00000 0.00000 0.00029 0.00029 -0.00876 D86 3.12455 0.00000 0.00000 0.00020 0.00020 3.12475 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008642 0.001800 NO RMS Displacement 0.002520 0.001200 NO Predicted change in Energy=-3.524977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127188 -0.256089 -1.160881 2 6 0 0.131428 -1.236234 -1.165363 3 6 0 0.776322 1.037540 -0.781379 4 6 0 -1.158237 -0.866700 -0.789984 5 6 0 -1.664016 0.497856 -1.112353 6 6 0 -0.578811 1.566354 -1.106376 7 6 0 0.302883 0.577726 1.278220 8 6 0 -0.701999 -0.409146 1.273207 9 6 0 -0.058615 -1.687527 1.685304 10 6 0 1.567564 -0.090678 1.692384 11 8 0 2.716280 0.280064 1.873508 12 8 0 -0.451256 -2.829907 1.860235 13 1 0 2.183167 -0.535941 -1.295021 14 1 0 0.395279 -2.295869 -1.302977 15 1 0 1.561212 1.788916 -0.595387 16 1 0 -1.922755 -1.640470 -0.611074 17 1 0 -2.130138 0.452167 -2.136457 18 1 0 -2.485286 0.782356 -0.402119 19 1 0 -0.853661 2.387093 -0.391713 20 1 0 -0.521421 2.038584 -2.127072 21 1 0 0.156424 1.646263 1.454960 22 1 0 -1.768534 -0.243908 1.445531 23 8 0 1.310903 -1.456775 1.922101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397226 0.000000 3 C 1.393057 2.394448 0.000000 4 C 2.394489 1.393090 2.714539 0.000000 5 C 2.891645 2.496697 2.521121 1.490553 0.000000 6 C 2.496939 2.891784 1.490521 2.521030 1.522955 7 C 2.706278 3.048105 2.162757 2.915254 3.096758 8 C 3.048629 2.706529 2.915417 2.162005 2.727458 9 C 3.399399 2.892418 3.769301 2.830190 3.896164 10 C 2.891784 3.397279 2.831686 3.767540 4.319264 11 O 3.467014 4.267945 3.374260 4.839539 5.305638 12 O 4.271202 3.468942 4.841716 3.373079 4.623967 13 H 1.100636 2.171832 2.172299 3.395503 3.987846 14 H 2.171770 1.100628 3.395420 2.172348 3.475908 15 H 2.165688 3.394213 1.102366 3.805991 3.512291 16 H 3.394252 2.165712 3.806016 1.102368 2.211485 17 H 3.473262 2.984694 3.259817 2.120611 1.126120 18 H 3.834588 3.391820 3.293485 2.151950 1.122434 19 H 3.391430 3.833723 2.151738 3.292196 2.178351 20 H 2.986129 3.474986 2.120640 3.260984 2.170028 21 H 3.376974 3.895575 2.399172 3.617055 3.350214 22 H 3.895990 3.378066 3.616286 2.399554 2.665316 23 O 3.313635 3.312436 3.717013 3.714868 4.677461 6 7 8 9 10 6 C 0.000000 7 C 2.727831 0.000000 8 C 3.095188 1.408449 0.000000 9 C 4.318775 2.329757 1.489303 0.000000 10 C 3.896888 1.489200 2.329817 2.279130 0.000000 11 O 4.625134 2.503488 3.538361 3.406886 1.220575 12 O 5.305107 3.538280 2.503509 1.220573 3.406931 13 H 3.476169 3.375987 3.864719 3.903085 3.082501 14 H 3.988016 3.863763 3.376458 3.083167 3.899912 15 H 2.211412 2.561401 3.666776 4.462179 2.960880 16 H 3.512154 3.666508 2.560648 2.958138 4.459832 17 H 2.170045 4.194684 3.795688 4.845137 5.350487 18 H 2.178365 3.261794 2.721490 4.043067 4.644861 19 H 1.122451 2.720308 3.257900 4.642049 4.042913 20 H 1.126107 3.795997 4.193553 5.350916 4.846222 21 H 2.665970 1.092913 2.234867 3.348650 2.250478 22 H 3.347344 2.234691 1.092930 2.250633 3.348726 23 O 4.677820 2.360060 2.360162 1.408864 1.408853 11 12 13 14 15 11 O 0.000000 12 O 4.439074 0.000000 13 H 3.315064 4.707239 0.000000 14 H 4.702397 3.317790 2.508776 0.000000 15 H 3.115487 5.604786 2.506247 4.306455 0.000000 16 H 5.601985 3.112465 4.306548 2.506304 4.888656 17 H 6.292630 5.437297 4.504327 3.824150 4.217565 18 H 5.699742 4.722708 4.932508 4.310995 4.174286 19 H 4.723904 5.696515 4.310732 4.931570 2.496179 20 H 5.438726 6.293310 3.825609 4.506324 2.597259 21 H 2.931645 4.535374 4.053652 4.817019 2.489519 22 H 4.535555 2.931653 4.817867 4.055481 4.402832 23 O 2.234738 2.234842 3.458128 3.455948 4.115205 16 17 18 19 20 16 H 0.000000 17 H 2.597871 0.000000 18 H 2.496035 1.800857 0.000000 19 H 4.172810 2.901286 2.288556 0.000000 20 H 4.218699 2.259375 2.900058 1.800920 0.000000 21 H 4.403872 4.421821 3.342709 2.231434 3.666652 22 H 2.490741 3.666868 2.231762 3.336858 4.419112 23 O 4.111844 5.653027 4.982646 4.981405 5.654268 21 22 23 21 H 0.000000 22 H 2.697832 0.000000 23 O 3.343634 3.343815 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846580 0.700424 1.435360 2 6 0 0.845383 -0.696801 1.436887 3 6 0 1.304652 1.357424 0.295568 4 6 0 1.302240 -1.357112 0.298480 5 6 0 2.401328 -0.763202 -0.514554 6 6 0 2.401935 0.759751 -0.517088 7 6 0 -0.277328 0.703979 -1.026501 8 6 0 -0.277128 -0.704470 -1.025878 9 6 0 -1.467108 -1.139530 -0.243130 10 6 0 -1.466726 1.139601 -0.243377 11 8 0 -1.948917 2.219652 0.057924 12 8 0 -1.949864 -2.219421 0.057835 13 1 0 0.349816 1.257553 2.244208 14 1 0 0.347561 -1.251220 2.246934 15 1 0 1.155672 2.444485 0.189199 16 1 0 1.151463 -2.444166 0.194574 17 1 0 3.375465 -1.131094 -0.085766 18 1 0 2.352736 -1.147753 -1.567938 19 1 0 2.351747 1.140800 -1.571687 20 1 0 3.377093 1.128274 -0.091208 21 1 0 0.142087 1.348533 -1.803096 22 1 0 0.142469 -1.349299 -1.802170 23 8 0 -2.154854 0.000208 0.218284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578055 0.8581479 0.6509934 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6275407745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000535 -0.000014 0.000020 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046569278E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012664 0.000050650 0.000006269 2 6 -0.000023915 -0.000014785 0.000030853 3 6 0.000008783 -0.000034126 -0.000000241 4 6 -0.000002696 0.000016316 -0.000036802 5 6 -0.000001560 -0.000000440 -0.000005595 6 6 0.000000490 0.000010313 0.000005259 7 6 0.000021684 0.000064912 -0.000054409 8 6 0.000011810 -0.000053324 0.000052093 9 6 -0.000111601 0.000001044 -0.000010562 10 6 0.000032181 0.000094712 0.000010528 11 8 0.000002399 0.000006349 0.000002315 12 8 0.000014079 0.000003676 -0.000006751 13 1 -0.000004711 -0.000000621 -0.000008945 14 1 -0.000003622 -0.000002945 -0.000008682 15 1 0.000001434 -0.000006595 0.000009487 16 1 0.000004287 -0.000001635 0.000011132 17 1 0.000013263 0.000001116 -0.000003903 18 1 0.000004454 -0.000007806 0.000004767 19 1 -0.000001301 0.000005691 -0.000009416 20 1 -0.000001511 -0.000010549 -0.000005311 21 1 -0.000006765 0.000005743 0.000007418 22 1 -0.000006606 -0.000013243 -0.000011000 23 8 0.000062087 -0.000114454 0.000021495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114454 RMS 0.000030171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109047 RMS 0.000013673 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 14 15 16 17 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05587 0.00124 0.00400 0.00856 0.00961 Eigenvalues --- 0.01025 0.01170 0.01382 0.01723 0.01824 Eigenvalues --- 0.02142 0.02430 0.02690 0.02719 0.02999 Eigenvalues --- 0.03283 0.03675 0.03815 0.03873 0.04267 Eigenvalues --- 0.04295 0.04525 0.04940 0.05156 0.05667 Eigenvalues --- 0.06164 0.06863 0.06991 0.07823 0.08067 Eigenvalues --- 0.08629 0.08865 0.09531 0.09833 0.11103 Eigenvalues --- 0.13109 0.14938 0.16077 0.16825 0.26642 Eigenvalues --- 0.28944 0.32688 0.32838 0.32948 0.33316 Eigenvalues --- 0.33817 0.33936 0.34837 0.35188 0.35273 Eigenvalues --- 0.35879 0.36217 0.36866 0.41805 0.46481 Eigenvalues --- 0.49626 0.50378 0.51236 0.54416 0.64329 Eigenvalues --- 1.07476 1.25035 1.28319 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D67 D5 1 0.57807 0.55692 -0.16282 0.14376 0.13453 D76 D17 D82 D35 D11 1 0.13007 -0.12573 -0.12161 0.11974 -0.11465 RFO step: Lambda0=3.302759559D-10 Lambda=-3.60402058D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116547 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 0.00002 0.00000 0.00005 0.00005 2.64043 R2 2.63250 -0.00003 0.00000 -0.00006 -0.00006 2.63244 R3 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R4 2.63256 -0.00003 0.00000 -0.00008 -0.00008 2.63248 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.81668 0.00000 0.00000 0.00002 0.00002 2.81669 R7 4.08702 0.00000 0.00000 -0.00051 -0.00051 4.08651 R8 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08316 R9 2.81674 -0.00001 0.00000 -0.00002 -0.00002 2.81672 R10 4.08560 0.00001 0.00000 0.00059 0.00059 4.08618 R11 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R12 2.87797 0.00000 0.00000 0.00009 0.00009 2.87806 R13 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R14 2.12109 0.00000 0.00000 -0.00002 -0.00002 2.12108 R15 2.12113 0.00000 0.00000 -0.00005 -0.00005 2.12108 R16 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R17 2.66158 0.00006 0.00000 0.00009 0.00009 2.66167 R18 2.81418 0.00003 0.00000 0.00002 0.00002 2.81420 R19 2.06531 0.00001 0.00000 0.00003 0.00003 2.06534 R20 2.81438 -0.00001 0.00000 -0.00011 -0.00011 2.81426 R21 2.06534 0.00000 0.00000 0.00002 0.00002 2.06535 R22 2.30655 -0.00001 0.00000 -0.00002 -0.00002 2.30653 R23 2.66237 0.00007 0.00000 0.00030 0.00030 2.66267 R24 2.30655 0.00000 0.00000 -0.00002 -0.00002 2.30654 R25 2.66235 0.00011 0.00000 0.00035 0.00035 2.66270 A1 2.06326 0.00001 0.00000 0.00003 0.00003 2.06330 A2 2.10018 -0.00001 0.00000 -0.00008 -0.00008 2.10010 A3 2.10710 0.00000 0.00000 0.00008 0.00008 2.10719 A4 2.06328 0.00000 0.00000 -0.00003 -0.00003 2.06325 A5 2.10009 0.00000 0.00000 0.00004 0.00004 2.10013 A6 2.10715 0.00000 0.00000 0.00006 0.00006 2.10721 A7 2.09330 -0.00001 0.00000 -0.00031 -0.00031 2.09300 A8 1.68820 0.00000 0.00000 0.00046 0.00046 1.68866 A9 2.09392 0.00000 0.00000 0.00002 0.00003 2.09394 A10 1.65495 0.00001 0.00000 0.00020 0.00020 1.65514 A11 2.02896 0.00000 0.00000 0.00022 0.00022 2.02917 A12 1.71136 -0.00001 0.00000 -0.00051 -0.00051 1.71085 A13 2.09289 -0.00001 0.00000 0.00009 0.00009 2.09298 A14 1.68899 -0.00001 0.00000 -0.00043 -0.00043 1.68857 A15 2.09390 0.00000 0.00000 0.00006 0.00006 2.09397 A16 1.65515 0.00001 0.00000 0.00023 0.00023 1.65538 A17 2.02902 0.00000 0.00000 0.00007 0.00007 2.02909 A18 1.71128 -0.00001 0.00000 -0.00037 -0.00037 1.71091 A19 1.98193 0.00001 0.00000 0.00007 0.00007 1.98200 A20 1.87548 0.00000 0.00000 -0.00006 -0.00006 1.87542 A21 1.92140 -0.00001 0.00000 -0.00009 -0.00009 1.92131 A22 1.90390 -0.00001 0.00000 -0.00014 -0.00014 1.90376 A23 1.91884 0.00000 0.00000 0.00008 0.00008 1.91891 A24 1.85758 0.00001 0.00000 0.00015 0.00015 1.85773 A25 1.98207 0.00000 0.00000 -0.00010 -0.00010 1.98197 A26 1.92113 0.00000 0.00000 0.00022 0.00022 1.92135 A27 1.87557 0.00000 0.00000 -0.00011 -0.00011 1.87546 A28 1.91880 0.00000 0.00000 0.00011 0.00011 1.91891 A29 1.90389 0.00000 0.00000 -0.00015 -0.00015 1.90374 A30 1.85767 0.00000 0.00000 0.00003 0.00003 1.85770 A31 1.87734 0.00000 0.00000 0.00025 0.00025 1.87759 A32 1.74606 0.00001 0.00000 -0.00057 -0.00057 1.74549 A33 1.54627 0.00001 0.00000 0.00045 0.00045 1.54672 A34 1.86753 0.00000 0.00000 -0.00002 -0.00002 1.86751 A35 2.20188 0.00000 0.00000 -0.00016 -0.00016 2.20171 A36 2.10326 0.00000 0.00000 0.00008 0.00008 2.10334 A37 1.87784 -0.00001 0.00000 -0.00028 -0.00028 1.87756 A38 1.74524 0.00000 0.00000 0.00074 0.00074 1.74598 A39 1.54733 0.00000 0.00000 -0.00057 -0.00057 1.54676 A40 1.86737 0.00002 0.00000 0.00013 0.00013 1.86749 A41 2.20153 0.00000 0.00000 0.00010 0.00010 2.20164 A42 2.10333 -0.00001 0.00000 -0.00013 -0.00013 2.10320 A43 2.35191 0.00001 0.00000 0.00017 0.00017 2.35208 A44 1.90271 0.00001 0.00000 0.00000 0.00000 1.90271 A45 2.02852 -0.00002 0.00000 -0.00016 -0.00016 2.02836 A46 2.35206 0.00000 0.00000 -0.00002 -0.00002 2.35204 A47 1.90271 0.00000 0.00000 0.00001 0.00001 1.90271 A48 2.02838 0.00001 0.00000 0.00001 0.00001 2.02839 A49 1.88441 -0.00002 0.00000 -0.00012 -0.00012 1.88430 D1 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00002 D2 -2.97256 0.00000 0.00000 -0.00044 -0.00044 -2.97299 D3 2.97258 0.00001 0.00000 0.00034 0.00034 2.97291 D4 0.00010 0.00000 0.00000 -0.00017 -0.00017 -0.00006 D5 -0.58716 -0.00001 0.00000 -0.00068 -0.00068 -0.58784 D6 1.14999 0.00001 0.00000 -0.00024 -0.00024 1.14975 D7 2.95376 0.00000 0.00000 -0.00055 -0.00055 2.95321 D8 2.72407 -0.00001 0.00000 -0.00093 -0.00093 2.72313 D9 -1.82197 0.00000 0.00000 -0.00049 -0.00049 -1.82246 D10 -0.01820 0.00000 0.00000 -0.00081 -0.00081 -0.01900 D11 0.58807 0.00000 0.00000 -0.00022 -0.00022 0.58785 D12 -1.14970 -0.00001 0.00000 -0.00025 -0.00025 -1.14996 D13 -2.95387 0.00000 0.00000 0.00043 0.00043 -2.95344 D14 -2.72335 0.00001 0.00000 0.00028 0.00028 -2.72307 D15 1.82206 0.00000 0.00000 0.00025 0.00025 1.82231 D16 0.01789 0.00001 0.00000 0.00093 0.00093 0.01883 D17 0.56084 0.00000 0.00000 0.00142 0.00142 0.56226 D18 2.72058 0.00000 0.00000 0.00166 0.00166 2.72224 D19 -1.54648 0.00001 0.00000 0.00175 0.00175 -1.54473 D20 -1.19524 0.00000 0.00000 0.00083 0.00083 -1.19442 D21 0.96450 0.00000 0.00000 0.00106 0.00106 0.96556 D22 2.98062 0.00000 0.00000 0.00115 0.00115 2.98178 D23 -2.96573 0.00000 0.00000 0.00126 0.00126 -2.96447 D24 -0.80598 0.00000 0.00000 0.00150 0.00150 -0.80449 D25 1.21014 0.00000 0.00000 0.00159 0.00159 1.21173 D26 -1.00537 0.00001 0.00000 0.00174 0.00174 -1.00363 D27 0.94177 0.00001 0.00000 0.00156 0.00156 0.94333 D28 3.04934 0.00001 0.00000 0.00169 0.00169 3.05102 D29 1.10556 0.00000 0.00000 0.00154 0.00154 1.10710 D30 3.05269 0.00000 0.00000 0.00136 0.00136 3.05406 D31 -1.12293 0.00000 0.00000 0.00149 0.00149 -1.12144 D32 -3.12858 0.00000 0.00000 0.00172 0.00172 -3.12687 D33 -1.18145 0.00000 0.00000 0.00154 0.00154 -1.17991 D34 0.92612 0.00000 0.00000 0.00166 0.00166 0.92778 D35 -0.56327 0.00000 0.00000 0.00100 0.00100 -0.56227 D36 1.54391 -0.00001 0.00000 0.00082 0.00082 1.54474 D37 -2.72316 0.00000 0.00000 0.00092 0.00092 -2.72224 D38 1.19378 0.00000 0.00000 0.00066 0.00065 1.19444 D39 -2.98222 -0.00001 0.00000 0.00048 0.00048 -2.98174 D40 -0.96611 0.00000 0.00000 0.00058 0.00058 -0.96553 D41 2.96429 0.00000 0.00000 0.00037 0.00037 2.96466 D42 -1.21171 -0.00001 0.00000 0.00020 0.00020 -1.21151 D43 0.80440 0.00000 0.00000 0.00030 0.00030 0.80469 D44 1.00266 0.00001 0.00000 0.00173 0.00173 1.00439 D45 -0.94411 -0.00001 0.00000 0.00137 0.00137 -0.94274 D46 -3.05189 0.00000 0.00000 0.00156 0.00156 -3.05033 D47 -1.10801 0.00001 0.00000 0.00166 0.00166 -1.10635 D48 -3.05479 0.00000 0.00000 0.00131 0.00131 -3.05348 D49 1.12062 0.00001 0.00000 0.00150 0.00150 1.12212 D50 3.12604 0.00001 0.00000 0.00161 0.00161 3.12765 D51 1.17926 -0.00001 0.00000 0.00125 0.00125 1.18052 D52 -0.92852 0.00000 0.00000 0.00144 0.00144 -0.92708 D53 0.00152 0.00000 0.00000 -0.00152 -0.00152 0.00000 D54 -2.15949 0.00000 0.00000 -0.00182 -0.00182 -2.16130 D55 2.09283 0.00000 0.00000 -0.00183 -0.00183 2.09100 D56 -2.08958 0.00000 0.00000 -0.00139 -0.00139 -2.09097 D57 2.03259 0.00000 0.00000 -0.00169 -0.00169 2.03090 D58 0.00172 0.00000 0.00000 -0.00170 -0.00170 0.00002 D59 2.16281 0.00000 0.00000 -0.00154 -0.00154 2.16128 D60 0.00180 -0.00001 0.00000 -0.00183 -0.00183 -0.00003 D61 -2.02907 0.00000 0.00000 -0.00185 -0.00185 -2.03091 D62 0.00151 -0.00001 0.00000 -0.00193 -0.00193 -0.00042 D63 1.86369 -0.00001 0.00000 -0.00116 -0.00116 1.86253 D64 -1.77173 0.00001 0.00000 -0.00099 -0.00099 -1.77272 D65 -1.86146 -0.00001 0.00000 -0.00138 -0.00138 -1.86284 D66 0.00072 -0.00001 0.00000 -0.00061 -0.00061 0.00011 D67 2.64849 0.00000 0.00000 -0.00044 -0.00044 2.64805 D68 1.77309 0.00000 0.00000 -0.00120 -0.00120 1.77189 D69 -2.64792 0.00000 0.00000 -0.00043 -0.00043 -2.64835 D70 -0.00015 0.00001 0.00000 -0.00027 -0.00027 -0.00041 D71 1.20195 0.00001 0.00000 0.00057 0.00057 1.20252 D72 -1.94985 0.00001 0.00000 0.00068 0.00068 -1.94918 D73 -3.12646 0.00000 0.00000 0.00061 0.00061 -3.12585 D74 0.00491 0.00001 0.00000 0.00071 0.00071 0.00563 D75 -0.44435 0.00000 0.00000 0.00036 0.00036 -0.44398 D76 2.68703 0.00000 0.00000 0.00047 0.00047 2.68750 D77 -1.20311 0.00000 0.00000 0.00062 0.00062 -1.20249 D78 1.94881 0.00000 0.00000 0.00034 0.00034 1.94915 D79 3.12514 0.00001 0.00000 0.00059 0.00059 3.12573 D80 -0.00613 0.00001 0.00000 0.00031 0.00031 -0.00582 D81 0.44397 0.00000 0.00000 0.00036 0.00036 0.44433 D82 -2.68731 -0.00001 0.00000 0.00009 0.00009 -2.68722 D83 0.00921 0.00000 0.00000 0.00014 0.00014 0.00934 D84 -3.12422 0.00000 0.00000 -0.00008 -0.00008 -3.12430 D85 -0.00876 -0.00001 0.00000 -0.00052 -0.00052 -0.00927 D86 3.12475 0.00000 0.00000 -0.00043 -0.00043 3.12432 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004811 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-1.800154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126789 -0.256735 -1.160712 2 6 0 0.130540 -1.236421 -1.165555 3 6 0 0.776559 1.036942 -0.780897 4 6 0 -1.158948 -0.866330 -0.790273 5 6 0 -1.664011 0.498608 -1.112093 6 6 0 -0.578087 1.566450 -1.106830 7 6 0 0.302061 0.577729 1.278310 8 6 0 -0.701905 -0.410143 1.273368 9 6 0 -0.057387 -1.688009 1.685074 10 6 0 1.567300 -0.089380 1.692906 11 8 0 2.715503 0.282610 1.874658 12 8 0 -0.448742 -2.830904 1.859429 13 1 0 2.182593 -0.537107 -1.295092 14 1 0 0.393811 -2.296113 -1.303845 15 1 0 1.561812 1.787738 -0.594127 16 1 0 -1.923815 -1.639717 -0.611224 17 1 0 -2.130758 0.453349 -2.135930 18 1 0 -2.484583 0.783473 -0.401211 19 1 0 -0.852660 2.388250 -0.393323 20 1 0 -0.519989 2.037327 -2.128123 21 1 0 0.154386 1.646138 1.454910 22 1 0 -1.768605 -0.246050 1.445812 23 8 0 1.312056 -1.456031 1.922058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397254 0.000000 3 C 1.393026 2.394469 0.000000 4 C 2.394456 1.393048 2.714538 0.000000 5 C 2.891621 2.496718 2.521086 1.490542 0.000000 6 C 2.496699 2.891658 1.490529 2.521116 1.523005 7 C 2.706535 3.048448 2.162488 2.915285 3.096082 8 C 3.048343 2.706297 2.915461 2.162315 2.727985 9 C 3.398428 2.892288 3.768532 2.831242 3.897009 10 C 2.892264 3.398644 2.830825 3.768588 4.319157 11 O 3.468195 4.269939 3.373498 4.840794 5.305420 12 O 4.269648 3.468209 4.840756 3.374146 4.625200 13 H 1.100631 2.171805 2.172316 3.395456 3.987801 14 H 2.171820 1.100629 3.395471 2.172348 3.475898 15 H 2.165672 3.394202 1.102361 3.805927 3.512276 16 H 3.394224 2.165711 3.805957 1.102364 2.211516 17 H 3.473741 2.985033 3.260244 2.120557 1.126118 18 H 3.834173 3.391616 3.292940 2.151866 1.122426 19 H 3.391615 3.834223 2.151884 3.292974 2.178455 20 H 2.985043 3.473780 2.120573 3.260266 2.169967 21 H 3.377569 3.895709 2.399386 3.616377 3.348566 22 H 3.895817 3.377400 3.616928 2.399272 2.666146 23 O 3.313020 3.313240 3.715863 3.716227 4.677998 6 7 8 9 10 6 C 0.000000 7 C 2.727842 0.000000 8 C 3.096384 1.408497 0.000000 9 C 4.319416 2.329855 1.489243 0.000000 10 C 3.896534 1.489212 2.329847 2.279316 0.000000 11 O 4.624418 2.503483 3.538380 3.407081 1.220566 12 O 5.305860 3.538387 2.503526 1.220561 3.407068 13 H 3.475881 3.376634 3.864380 3.901727 3.083372 14 H 3.987830 3.864571 3.376315 3.083344 3.902213 15 H 2.211561 2.560686 3.666419 4.460647 2.958736 16 H 3.512280 3.666323 2.560586 2.959538 4.460991 17 H 2.169983 4.194175 3.796123 4.846065 5.350717 18 H 2.178458 3.260139 2.721558 4.043771 4.643808 19 H 1.122426 2.721346 3.260612 4.644145 4.043168 20 H 1.126118 3.796048 4.194443 5.350944 4.845609 21 H 2.665591 1.092929 2.234834 3.348784 2.250554 22 H 3.349399 2.234799 1.092938 2.250502 3.348711 23 O 4.677840 2.360229 2.360237 1.409024 1.409040 11 12 13 14 15 11 O 0.000000 12 O 4.439218 0.000000 13 H 3.317114 4.704937 0.000000 14 H 4.705630 3.316957 2.508768 0.000000 15 H 3.113086 5.603046 2.506317 4.306479 0.000000 16 H 5.603412 3.114305 4.306508 2.506386 4.888490 17 H 6.292870 5.438602 4.504776 3.824311 4.218154 18 H 5.698363 4.724284 4.932087 4.310887 4.173617 19 H 4.723267 5.698914 4.310878 4.932140 2.496120 20 H 5.437803 6.293276 3.824343 4.504794 2.597949 21 H 2.931675 4.535560 4.054960 4.817614 2.489870 22 H 4.535485 2.931653 4.817597 4.054556 4.403331 23 O 2.234902 2.234862 3.457211 3.457653 4.112857 16 17 18 19 20 16 H 0.000000 17 H 2.597783 0.000000 18 H 2.496080 1.800951 0.000000 19 H 4.173652 2.900699 2.288787 0.000000 20 H 4.218099 2.259120 2.900691 1.800930 0.000000 21 H 4.402802 4.420266 3.339690 2.231779 3.666870 22 H 2.489537 3.667314 2.232496 3.340795 4.421071 23 O 4.113650 5.653845 4.982712 4.982518 5.653663 21 22 23 21 H 0.000000 22 H 2.697842 0.000000 23 O 3.343932 3.343851 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846130 0.698227 1.436156 2 6 0 0.846181 -0.699027 1.435882 3 6 0 1.303428 1.357131 0.297189 4 6 0 1.303526 -1.357408 0.296604 5 6 0 2.401805 -0.761409 -0.515974 6 6 0 2.401749 0.761596 -0.515649 7 6 0 -0.277271 0.704173 -1.026214 8 6 0 -0.277447 -0.704323 -1.026125 9 6 0 -1.467216 -1.139525 -0.243250 10 6 0 -1.466812 1.139791 -0.243282 11 8 0 -1.949100 2.219840 0.057839 12 8 0 -1.949916 -2.219378 0.057895 13 1 0 0.349189 1.253795 2.245960 14 1 0 0.349341 -1.254973 2.245484 15 1 0 1.152998 2.444103 0.192017 16 1 0 1.153395 -2.444386 0.191034 17 1 0 3.376362 -1.129532 -0.088346 18 1 0 2.352701 -1.144079 -1.570010 19 1 0 2.352647 1.144708 -1.569525 20 1 0 3.376293 1.129587 -0.087881 21 1 0 0.142474 1.348775 -1.802614 22 1 0 0.141844 -1.349067 -1.802665 23 8 0 -2.154944 0.000252 0.218582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577763 0.8580732 0.6509303 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6183155970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000370 -0.000017 -0.000103 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047689802E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002628 -0.000029454 -0.000020702 2 6 0.000011241 0.000009082 -0.000020752 3 6 -0.000015758 0.000014613 0.000024694 4 6 -0.000003672 0.000005891 0.000015182 5 6 0.000018372 0.000006875 0.000007471 6 6 -0.000016169 -0.000016264 -0.000003817 7 6 0.000000375 -0.000020839 -0.000005952 8 6 0.000000444 0.000011056 0.000023879 9 6 0.000072231 0.000025822 -0.000015166 10 6 -0.000019235 -0.000066309 0.000009547 11 8 -0.000003875 -0.000005833 0.000001374 12 8 -0.000004938 -0.000000679 0.000003297 13 1 0.000001713 -0.000001158 0.000009474 14 1 0.000000816 -0.000001294 0.000011252 15 1 -0.000000512 0.000006641 -0.000013403 16 1 -0.000000435 -0.000001760 -0.000010352 17 1 0.000000056 0.000002440 0.000002229 18 1 0.000003356 0.000000719 0.000002453 19 1 0.000000293 -0.000002220 0.000001780 20 1 0.000000605 0.000000189 0.000000512 21 1 0.000000846 -0.000003291 0.000001351 22 1 0.000000104 0.000001439 -0.000009190 23 8 -0.000048485 0.000064335 -0.000015160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072231 RMS 0.000018615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069870 RMS 0.000009010 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 14 15 16 17 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05607 0.00064 0.00403 0.00866 0.00993 Eigenvalues --- 0.01025 0.01180 0.01359 0.01696 0.01830 Eigenvalues --- 0.02125 0.02427 0.02689 0.02734 0.02996 Eigenvalues --- 0.03268 0.03685 0.03815 0.03871 0.04251 Eigenvalues --- 0.04286 0.04526 0.04942 0.05156 0.05673 Eigenvalues --- 0.06162 0.06862 0.06991 0.07820 0.08066 Eigenvalues --- 0.08638 0.08865 0.09525 0.09840 0.11130 Eigenvalues --- 0.13124 0.14959 0.16126 0.16826 0.26651 Eigenvalues --- 0.29017 0.32805 0.32842 0.32959 0.33317 Eigenvalues --- 0.33821 0.33937 0.34876 0.35189 0.35294 Eigenvalues --- 0.35881 0.36248 0.36877 0.41826 0.46495 Eigenvalues --- 0.49635 0.50378 0.51244 0.54450 0.64331 Eigenvalues --- 1.07545 1.25044 1.28323 Eigenvectors required to have negative eigenvalues: R10 R7 D69 D67 D5 1 0.57624 0.56005 -0.16279 0.14356 0.13400 D76 D17 D82 D35 D11 1 0.12938 -0.12547 -0.12093 0.11928 -0.11448 RFO step: Lambda0=2.808222301D-10 Lambda=-8.23304672D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032306 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64043 -0.00002 0.00000 -0.00004 -0.00004 2.64039 R2 2.63244 0.00002 0.00000 0.00006 0.00006 2.63250 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.63248 0.00001 0.00000 0.00002 0.00002 2.63250 R5 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R6 2.81669 0.00000 0.00000 -0.00001 -0.00001 2.81669 R7 4.08651 0.00000 0.00000 -0.00009 -0.00009 4.08642 R8 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R9 2.81672 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R10 4.08618 -0.00001 0.00000 0.00000 0.00000 4.08618 R11 2.08317 0.00000 0.00000 0.00001 0.00001 2.08317 R12 2.87806 -0.00002 0.00000 -0.00011 -0.00011 2.87796 R13 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12804 R14 2.12108 0.00000 0.00000 0.00002 0.00002 2.12110 R15 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12806 R17 2.66167 -0.00003 0.00000 -0.00002 -0.00002 2.66166 R18 2.81420 -0.00001 0.00000 0.00001 0.00001 2.81422 R19 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R20 2.81426 -0.00002 0.00000 0.00001 0.00001 2.81427 R21 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R22 2.30653 0.00000 0.00000 0.00002 0.00002 2.30655 R23 2.66267 -0.00006 0.00000 -0.00022 -0.00022 2.66245 R24 2.30654 -0.00001 0.00000 0.00001 0.00001 2.30655 R25 2.66270 -0.00007 0.00000 -0.00023 -0.00023 2.66247 A1 2.06330 -0.00001 0.00000 -0.00003 -0.00003 2.06326 A2 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A3 2.10719 0.00000 0.00000 -0.00004 -0.00004 2.10715 A4 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A5 2.10013 0.00000 0.00000 0.00001 0.00001 2.10014 A6 2.10721 0.00000 0.00000 -0.00007 -0.00007 2.10714 A7 2.09300 0.00000 0.00000 -0.00001 -0.00001 2.09298 A8 1.68866 0.00000 0.00000 0.00005 0.00005 1.68871 A9 2.09394 0.00000 0.00000 -0.00005 -0.00005 2.09389 A10 1.65514 -0.00001 0.00000 0.00000 0.00000 1.65514 A11 2.02917 0.00000 0.00000 -0.00007 -0.00007 2.02910 A12 1.71085 0.00000 0.00000 0.00030 0.00030 1.71116 A13 2.09298 0.00000 0.00000 0.00014 0.00014 2.09312 A14 1.68857 0.00001 0.00000 -0.00004 -0.00004 1.68852 A15 2.09397 0.00000 0.00000 -0.00007 -0.00007 2.09390 A16 1.65538 -0.00001 0.00000 -0.00020 -0.00020 1.65518 A17 2.02909 0.00000 0.00000 -0.00010 -0.00010 2.02898 A18 1.71091 0.00000 0.00000 0.00033 0.00033 1.71124 A19 1.98200 0.00000 0.00000 0.00003 0.00003 1.98202 A20 1.87542 0.00000 0.00000 0.00009 0.00009 1.87551 A21 1.92131 0.00000 0.00000 -0.00008 -0.00008 1.92123 A22 1.90376 0.00000 0.00000 0.00004 0.00004 1.90380 A23 1.91891 0.00000 0.00000 -0.00005 -0.00005 1.91886 A24 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A25 1.98197 0.00000 0.00000 -0.00001 -0.00001 1.98197 A26 1.92135 0.00000 0.00000 -0.00004 -0.00004 1.92132 A27 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A28 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91889 A29 1.90374 0.00000 0.00000 0.00007 0.00007 1.90381 A30 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 A31 1.87759 0.00000 0.00000 0.00004 0.00004 1.87762 A32 1.74549 0.00001 0.00000 -0.00008 -0.00008 1.74541 A33 1.54672 0.00000 0.00000 0.00005 0.00005 1.54677 A34 1.86751 -0.00001 0.00000 -0.00003 -0.00003 1.86749 A35 2.20171 0.00000 0.00000 -0.00005 -0.00005 2.20167 A36 2.10334 0.00000 0.00000 0.00007 0.00007 2.10340 A37 1.87756 0.00000 0.00000 -0.00004 -0.00004 1.87752 A38 1.74598 0.00000 0.00000 0.00001 0.00001 1.74599 A39 1.54676 0.00000 0.00000 -0.00007 -0.00007 1.54668 A40 1.86749 -0.00001 0.00000 -0.00007 -0.00007 1.86743 A41 2.20164 0.00000 0.00000 0.00011 0.00011 2.20175 A42 2.10320 0.00001 0.00000 0.00002 0.00002 2.10321 A43 2.35208 -0.00001 0.00000 -0.00009 -0.00009 2.35199 A44 1.90271 0.00000 0.00000 0.00003 0.00003 1.90273 A45 2.02836 0.00000 0.00000 0.00006 0.00006 2.02842 A46 2.35204 0.00001 0.00000 -0.00001 -0.00001 2.35204 A47 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02839 -0.00001 0.00000 0.00000 0.00000 2.02839 A49 1.88430 0.00001 0.00000 0.00007 0.00007 1.88436 D1 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D2 -2.97299 0.00001 0.00000 0.00032 0.00032 -2.97267 D3 2.97291 0.00000 0.00000 -0.00033 -0.00033 2.97258 D4 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00003 D5 -0.58784 0.00000 0.00000 -0.00003 -0.00003 -0.58787 D6 1.14975 0.00000 0.00000 0.00000 0.00000 1.14975 D7 2.95321 0.00000 0.00000 0.00038 0.00038 2.95359 D8 2.72313 0.00001 0.00000 0.00025 0.00025 2.72338 D9 -1.82246 0.00000 0.00000 0.00027 0.00027 -1.82219 D10 -0.01900 0.00001 0.00000 0.00065 0.00065 -0.01835 D11 0.58785 0.00000 0.00000 -0.00025 -0.00025 0.58761 D12 -1.14996 0.00001 0.00000 -0.00002 -0.00002 -1.14997 D13 -2.95344 0.00000 0.00000 -0.00036 -0.00036 -2.95380 D14 -2.72307 -0.00001 0.00000 -0.00061 -0.00061 -2.72368 D15 1.82231 0.00000 0.00000 -0.00038 -0.00038 1.82193 D16 0.01883 -0.00001 0.00000 -0.00072 -0.00072 0.01811 D17 0.56226 0.00000 0.00000 0.00043 0.00043 0.56269 D18 2.72224 0.00000 0.00000 0.00037 0.00037 2.72261 D19 -1.54473 0.00000 0.00000 0.00035 0.00035 -1.54439 D20 -1.19442 0.00000 0.00000 0.00037 0.00037 -1.19405 D21 0.96556 0.00000 0.00000 0.00031 0.00031 0.96587 D22 2.98178 0.00000 0.00000 0.00029 0.00029 2.98207 D23 -2.96447 0.00000 0.00000 0.00004 0.00004 -2.96443 D24 -0.80449 0.00000 0.00000 -0.00002 -0.00002 -0.80451 D25 1.21173 0.00000 0.00000 -0.00004 -0.00004 1.21169 D26 -1.00363 0.00000 0.00000 0.00023 0.00023 -1.00340 D27 0.94333 -0.00001 0.00000 0.00018 0.00018 0.94351 D28 3.05102 0.00000 0.00000 0.00025 0.00025 3.05127 D29 1.10710 0.00000 0.00000 0.00022 0.00022 1.10732 D30 3.05406 -0.00001 0.00000 0.00017 0.00017 3.05423 D31 -1.12144 0.00000 0.00000 0.00025 0.00025 -1.12119 D32 -3.12687 0.00000 0.00000 0.00020 0.00020 -3.12667 D33 -1.17991 -0.00001 0.00000 0.00015 0.00015 -1.17976 D34 0.92778 0.00000 0.00000 0.00022 0.00022 0.92801 D35 -0.56227 0.00000 0.00000 0.00062 0.00062 -0.56165 D36 1.54474 0.00000 0.00000 0.00074 0.00074 1.54548 D37 -2.72224 0.00000 0.00000 0.00073 0.00073 -2.72151 D38 1.19444 0.00000 0.00000 0.00047 0.00047 1.19491 D39 -2.98174 0.00000 0.00000 0.00060 0.00060 -2.98114 D40 -0.96553 0.00000 0.00000 0.00058 0.00058 -0.96495 D41 2.96466 0.00000 0.00000 0.00072 0.00072 2.96538 D42 -1.21151 0.00000 0.00000 0.00084 0.00084 -1.21067 D43 0.80469 0.00000 0.00000 0.00083 0.00083 0.80552 D44 1.00439 0.00000 0.00000 0.00026 0.00026 1.00465 D45 -0.94274 0.00001 0.00000 0.00034 0.00034 -0.94240 D46 -3.05033 0.00000 0.00000 0.00034 0.00034 -3.04999 D47 -1.10635 0.00000 0.00000 0.00016 0.00016 -1.10619 D48 -3.05348 0.00001 0.00000 0.00025 0.00025 -3.05323 D49 1.12212 0.00000 0.00000 0.00024 0.00024 1.12236 D50 3.12765 0.00000 0.00000 0.00025 0.00025 3.12790 D51 1.18052 0.00001 0.00000 0.00034 0.00034 1.18086 D52 -0.92708 0.00000 0.00000 0.00034 0.00034 -0.92674 D53 0.00000 0.00000 0.00000 -0.00067 -0.00067 -0.00067 D54 -2.16130 0.00000 0.00000 -0.00060 -0.00060 -2.16191 D55 2.09100 0.00000 0.00000 -0.00063 -0.00063 2.09036 D56 -2.09097 0.00000 0.00000 -0.00083 -0.00083 -2.09180 D57 2.03090 0.00000 0.00000 -0.00076 -0.00076 2.03014 D58 0.00002 0.00000 0.00000 -0.00079 -0.00079 -0.00077 D59 2.16128 0.00000 0.00000 -0.00080 -0.00080 2.16048 D60 -0.00003 0.00000 0.00000 -0.00073 -0.00073 -0.00076 D61 -2.03091 0.00000 0.00000 -0.00076 -0.00076 -2.03167 D62 -0.00042 0.00000 0.00000 -0.00028 -0.00028 -0.00070 D63 1.86253 0.00000 0.00000 -0.00032 -0.00032 1.86222 D64 -1.77272 0.00000 0.00000 -0.00020 -0.00020 -1.77292 D65 -1.86284 0.00000 0.00000 -0.00019 -0.00019 -1.86303 D66 0.00011 0.00000 0.00000 -0.00023 -0.00023 -0.00012 D67 2.64805 0.00000 0.00000 -0.00011 -0.00011 2.64793 D68 1.77189 0.00000 0.00000 -0.00020 -0.00020 1.77168 D69 -2.64835 0.00000 0.00000 -0.00024 -0.00024 -2.64859 D70 -0.00041 0.00000 0.00000 -0.00012 -0.00012 -0.00053 D71 1.20252 0.00000 0.00000 0.00019 0.00019 1.20271 D72 -1.94918 0.00000 0.00000 0.00012 0.00012 -1.94906 D73 -3.12585 0.00000 0.00000 0.00019 0.00019 -3.12566 D74 0.00563 0.00000 0.00000 0.00012 0.00012 0.00575 D75 -0.44398 0.00000 0.00000 0.00016 0.00016 -0.44382 D76 2.68750 0.00000 0.00000 0.00009 0.00009 2.68759 D77 -1.20249 0.00000 0.00000 0.00000 0.00000 -1.20248 D78 1.94915 0.00001 0.00000 0.00020 0.00020 1.94936 D79 3.12573 0.00000 0.00000 0.00007 0.00007 3.12580 D80 -0.00582 0.00001 0.00000 0.00027 0.00027 -0.00555 D81 0.44433 0.00000 0.00000 -0.00008 -0.00008 0.44425 D82 -2.68722 0.00000 0.00000 0.00013 0.00013 -2.68709 D83 0.00934 0.00000 0.00000 -0.00019 -0.00019 0.00915 D84 -3.12430 0.00000 0.00000 -0.00003 -0.00003 -3.12433 D85 -0.00927 0.00000 0.00000 0.00005 0.00005 -0.00922 D86 3.12432 0.00000 0.00000 -0.00001 -0.00001 3.12431 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-4.102525D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,3) 1.393 -DE/DX = 0.0 ! ! R3 R(1,13) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,4) 1.393 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,7) 2.1625 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1024 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R10 R(4,8) 2.1623 -DE/DX = 0.0 ! ! R11 R(4,16) 1.1024 -DE/DX = 0.0 ! ! R12 R(5,6) 1.523 -DE/DX = 0.0 ! ! R13 R(5,17) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,18) 1.1224 -DE/DX = 0.0 ! ! R15 R(6,19) 1.1224 -DE/DX = 0.0 ! ! R16 R(6,20) 1.1261 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4085 -DE/DX = 0.0 ! ! R18 R(7,10) 1.4892 -DE/DX = 0.0 ! ! R19 R(7,21) 1.0929 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4892 -DE/DX = 0.0 ! ! R21 R(8,22) 1.0929 -DE/DX = 0.0 ! ! R22 R(9,12) 1.2206 -DE/DX = 0.0 ! ! R23 R(9,23) 1.409 -DE/DX = -0.0001 ! ! R24 R(10,11) 1.2206 -DE/DX = 0.0 ! ! R25 R(10,23) 1.409 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.2182 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.3269 -DE/DX = 0.0 ! ! A3 A(3,1,13) 120.7328 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.2156 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.3285 -DE/DX = 0.0 ! ! A6 A(4,2,14) 120.7342 -DE/DX = 0.0 ! ! A7 A(1,3,6) 119.9198 -DE/DX = 0.0 ! ! A8 A(1,3,7) 96.753 -DE/DX = 0.0 ! ! A9 A(1,3,15) 119.9741 -DE/DX = 0.0 ! ! A10 A(6,3,7) 94.8326 -DE/DX = 0.0 ! ! A11 A(6,3,15) 116.2631 -DE/DX = 0.0 ! ! A12 A(7,3,15) 98.0245 -DE/DX = 0.0 ! ! A13 A(2,4,5) 119.9189 -DE/DX = 0.0 ! ! A14 A(2,4,8) 96.7477 -DE/DX = 0.0 ! ! A15 A(2,4,16) 119.9756 -DE/DX = 0.0 ! ! A16 A(5,4,8) 94.8463 -DE/DX = 0.0 ! ! A17 A(5,4,16) 116.258 -DE/DX = 0.0 ! ! A18 A(8,4,16) 98.028 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5601 -DE/DX = 0.0 ! ! A20 A(4,5,17) 107.4538 -DE/DX = 0.0 ! ! A21 A(4,5,18) 110.0831 -DE/DX = 0.0 ! ! A22 A(6,5,17) 109.0775 -DE/DX = 0.0 ! ! A23 A(6,5,18) 109.9457 -DE/DX = 0.0 ! ! A24 A(17,5,18) 106.4399 -DE/DX = 0.0 ! ! A25 A(3,6,5) 113.5588 -DE/DX = 0.0 ! ! A26 A(3,6,19) 110.0854 -DE/DX = 0.0 ! ! A27 A(3,6,20) 107.4559 -DE/DX = 0.0 ! ! A28 A(5,6,19) 109.9455 -DE/DX = 0.0 ! ! A29 A(5,6,20) 109.0763 -DE/DX = 0.0 ! ! A30 A(19,6,20) 106.4383 -DE/DX = 0.0 ! ! A31 A(3,7,8) 107.5778 -DE/DX = 0.0 ! ! A32 A(3,7,10) 100.0093 -DE/DX = 0.0 ! ! A33 A(3,7,21) 88.6205 -DE/DX = 0.0 ! ! A34 A(8,7,10) 107.0006 -DE/DX = 0.0 ! ! A35 A(8,7,21) 126.1489 -DE/DX = 0.0 ! ! A36 A(10,7,21) 120.5123 -DE/DX = 0.0 ! ! A37 A(4,8,7) 107.5764 -DE/DX = 0.0 ! ! A38 A(4,8,9) 100.0371 -DE/DX = 0.0 ! ! A39 A(4,8,22) 88.6226 -DE/DX = 0.0 ! ! A40 A(7,8,9) 106.9995 -DE/DX = 0.0 ! ! A41 A(7,8,22) 126.1446 -DE/DX = 0.0 ! ! A42 A(9,8,22) 120.5043 -DE/DX = 0.0 ! ! A43 A(8,9,12) 134.7641 -DE/DX = 0.0 ! ! A44 A(8,9,23) 109.0172 -DE/DX = 0.0 ! ! A45 A(12,9,23) 116.2165 -DE/DX = 0.0 ! ! A46 A(7,10,11) 134.7621 -DE/DX = 0.0 ! ! A47 A(7,10,23) 109.0175 -DE/DX = 0.0 ! ! A48 A(11,10,23) 116.2182 -DE/DX = 0.0 ! ! A49 A(9,23,10) 107.9622 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0009 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -170.3399 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) 170.3354 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) -0.0037 -DE/DX = 0.0 ! ! D5 D(2,1,3,6) -33.6807 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 65.876 -DE/DX = 0.0 ! ! D7 D(2,1,3,15) 169.2066 -DE/DX = 0.0 ! ! D8 D(13,1,3,6) 156.0239 -DE/DX = 0.0 ! ! D9 D(13,1,3,7) -104.4195 -DE/DX = 0.0 ! ! D10 D(13,1,3,15) -1.0888 -DE/DX = 0.0 ! ! D11 D(1,2,4,5) 33.6815 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -65.8878 -DE/DX = 0.0 ! ! D13 D(1,2,4,16) -169.2196 -DE/DX = 0.0 ! ! D14 D(14,2,4,5) -156.0203 -DE/DX = 0.0 ! ! D15 D(14,2,4,8) 104.4105 -DE/DX = 0.0 ! ! D16 D(14,2,4,16) 1.0787 -DE/DX = 0.0 ! ! D17 D(1,3,6,5) 32.215 -DE/DX = 0.0 ! ! D18 D(1,3,6,19) 155.9727 -DE/DX = 0.0 ! ! D19 D(1,3,6,20) -88.5067 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) -68.435 -DE/DX = 0.0 ! ! D21 D(7,3,6,19) 55.3227 -DE/DX = 0.0 ! ! D22 D(7,3,6,20) 170.8432 -DE/DX = 0.0 ! ! D23 D(15,3,6,5) -169.8515 -DE/DX = 0.0 ! ! D24 D(15,3,6,19) -46.0938 -DE/DX = 0.0 ! ! D25 D(15,3,6,20) 69.4268 -DE/DX = 0.0 ! ! D26 D(1,3,7,8) -57.5037 -DE/DX = 0.0 ! ! D27 D(1,3,7,10) 54.0489 -DE/DX = 0.0 ! ! D28 D(1,3,7,21) 174.8107 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) 63.432 -DE/DX = 0.0 ! ! D30 D(6,3,7,10) 174.9845 -DE/DX = 0.0 ! ! D31 D(6,3,7,21) -64.2537 -DE/DX = 0.0 ! ! D32 D(15,3,7,8) -179.1562 -DE/DX = 0.0 ! ! D33 D(15,3,7,10) -67.6036 -DE/DX = 0.0 ! ! D34 D(15,3,7,21) 53.1581 -DE/DX = 0.0 ! ! D35 D(2,4,5,6) -32.2157 -DE/DX = 0.0 ! ! D36 D(2,4,5,17) 88.5069 -DE/DX = 0.0 ! ! D37 D(2,4,5,18) -155.9729 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) 68.4362 -DE/DX = 0.0 ! ! D39 D(8,4,5,17) -170.8412 -DE/DX = 0.0 ! ! D40 D(8,4,5,18) -55.321 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 169.8627 -DE/DX = 0.0 ! ! D42 D(16,4,5,17) -69.4147 -DE/DX = 0.0 ! ! D43 D(16,4,5,18) 46.1055 -DE/DX = 0.0 ! ! D44 D(2,4,8,7) 57.5474 -DE/DX = 0.0 ! ! D45 D(2,4,8,9) -54.015 -DE/DX = 0.0 ! ! D46 D(2,4,8,22) -174.7712 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) -63.389 -DE/DX = 0.0 ! ! D48 D(5,4,8,9) -174.9514 -DE/DX = 0.0 ! ! D49 D(5,4,8,22) 64.2925 -DE/DX = 0.0 ! ! D50 D(16,4,8,7) 179.201 -DE/DX = 0.0 ! ! D51 D(16,4,8,9) 67.6387 -DE/DX = 0.0 ! ! D52 D(16,4,8,22) -53.1175 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) 0.0002 -DE/DX = 0.0 ! ! D54 D(4,5,6,19) -123.8336 -DE/DX = 0.0 ! ! D55 D(4,5,6,20) 119.8053 -DE/DX = 0.0 ! ! D56 D(17,5,6,3) -119.8039 -DE/DX = 0.0 ! ! D57 D(17,5,6,19) 116.3623 -DE/DX = 0.0 ! ! D58 D(17,5,6,20) 0.0012 -DE/DX = 0.0 ! ! D59 D(18,5,6,3) 123.8322 -DE/DX = 0.0 ! ! D60 D(18,5,6,19) -0.0016 -DE/DX = 0.0 ! ! D61 D(18,5,6,20) -116.3628 -DE/DX = 0.0 ! ! D62 D(3,7,8,4) -0.0239 -DE/DX = 0.0 ! ! D63 D(3,7,8,9) 106.7153 -DE/DX = 0.0 ! ! D64 D(3,7,8,22) -101.5692 -DE/DX = 0.0 ! ! D65 D(10,7,8,4) -106.7328 -DE/DX = 0.0 ! ! D66 D(10,7,8,9) 0.0064 -DE/DX = 0.0 ! ! D67 D(10,7,8,22) 151.7219 -DE/DX = 0.0 ! ! D68 D(21,7,8,4) 101.5217 -DE/DX = 0.0 ! ! D69 D(21,7,8,9) -151.7391 -DE/DX = 0.0 ! ! D70 D(21,7,8,22) -0.0236 -DE/DX = 0.0 ! ! D71 D(3,7,10,11) 68.8995 -DE/DX = 0.0 ! ! D72 D(3,7,10,23) -111.6797 -DE/DX = 0.0 ! ! D73 D(8,7,10,11) -179.0983 -DE/DX = 0.0 ! ! D74 D(8,7,10,23) 0.3225 -DE/DX = 0.0 ! ! D75 D(21,7,10,11) -25.4384 -DE/DX = 0.0 ! ! D76 D(21,7,10,23) 153.9824 -DE/DX = 0.0 ! ! D77 D(4,8,9,12) -68.8974 -DE/DX = 0.0 ! ! D78 D(4,8,9,23) 111.6782 -DE/DX = 0.0 ! ! D79 D(7,8,9,12) 179.0911 -DE/DX = 0.0 ! ! D80 D(7,8,9,23) -0.3334 -DE/DX = 0.0 ! ! D81 D(22,8,9,12) 25.458 -DE/DX = 0.0 ! ! D82 D(22,8,9,23) -153.9664 -DE/DX = 0.0 ! ! D83 D(8,9,23,10) 0.5353 -DE/DX = 0.0 ! ! D84 D(12,9,23,10) -179.0092 -DE/DX = 0.0 ! ! D85 D(7,10,23,9) -0.5313 -DE/DX = 0.0 ! ! D86 D(11,10,23,9) 179.0103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126789 -0.256735 -1.160712 2 6 0 0.130540 -1.236421 -1.165555 3 6 0 0.776559 1.036942 -0.780897 4 6 0 -1.158948 -0.866330 -0.790273 5 6 0 -1.664011 0.498608 -1.112093 6 6 0 -0.578087 1.566450 -1.106830 7 6 0 0.302061 0.577729 1.278310 8 6 0 -0.701905 -0.410143 1.273368 9 6 0 -0.057387 -1.688009 1.685074 10 6 0 1.567300 -0.089380 1.692906 11 8 0 2.715503 0.282610 1.874658 12 8 0 -0.448742 -2.830904 1.859429 13 1 0 2.182593 -0.537107 -1.295092 14 1 0 0.393811 -2.296113 -1.303845 15 1 0 1.561812 1.787738 -0.594127 16 1 0 -1.923815 -1.639717 -0.611224 17 1 0 -2.130758 0.453349 -2.135930 18 1 0 -2.484583 0.783473 -0.401211 19 1 0 -0.852660 2.388250 -0.393323 20 1 0 -0.519989 2.037327 -2.128123 21 1 0 0.154386 1.646138 1.454910 22 1 0 -1.768605 -0.246050 1.445812 23 8 0 1.312056 -1.456031 1.922058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397254 0.000000 3 C 1.393026 2.394469 0.000000 4 C 2.394456 1.393048 2.714538 0.000000 5 C 2.891621 2.496718 2.521086 1.490542 0.000000 6 C 2.496699 2.891658 1.490529 2.521116 1.523005 7 C 2.706535 3.048448 2.162488 2.915285 3.096082 8 C 3.048343 2.706297 2.915461 2.162315 2.727985 9 C 3.398428 2.892288 3.768532 2.831242 3.897009 10 C 2.892264 3.398644 2.830825 3.768588 4.319157 11 O 3.468195 4.269939 3.373498 4.840794 5.305420 12 O 4.269648 3.468209 4.840756 3.374146 4.625200 13 H 1.100631 2.171805 2.172316 3.395456 3.987801 14 H 2.171820 1.100629 3.395471 2.172348 3.475898 15 H 2.165672 3.394202 1.102361 3.805927 3.512276 16 H 3.394224 2.165711 3.805957 1.102364 2.211516 17 H 3.473741 2.985033 3.260244 2.120557 1.126118 18 H 3.834173 3.391616 3.292940 2.151866 1.122426 19 H 3.391615 3.834223 2.151884 3.292974 2.178455 20 H 2.985043 3.473780 2.120573 3.260266 2.169967 21 H 3.377569 3.895709 2.399386 3.616377 3.348566 22 H 3.895817 3.377400 3.616928 2.399272 2.666146 23 O 3.313020 3.313240 3.715863 3.716227 4.677998 6 7 8 9 10 6 C 0.000000 7 C 2.727842 0.000000 8 C 3.096384 1.408497 0.000000 9 C 4.319416 2.329855 1.489243 0.000000 10 C 3.896534 1.489212 2.329847 2.279316 0.000000 11 O 4.624418 2.503483 3.538380 3.407081 1.220566 12 O 5.305860 3.538387 2.503526 1.220561 3.407068 13 H 3.475881 3.376634 3.864380 3.901727 3.083372 14 H 3.987830 3.864571 3.376315 3.083344 3.902213 15 H 2.211561 2.560686 3.666419 4.460647 2.958736 16 H 3.512280 3.666323 2.560586 2.959538 4.460991 17 H 2.169983 4.194175 3.796123 4.846065 5.350717 18 H 2.178458 3.260139 2.721558 4.043771 4.643808 19 H 1.122426 2.721346 3.260612 4.644145 4.043168 20 H 1.126118 3.796048 4.194443 5.350944 4.845609 21 H 2.665591 1.092929 2.234834 3.348784 2.250554 22 H 3.349399 2.234799 1.092938 2.250502 3.348711 23 O 4.677840 2.360229 2.360237 1.409024 1.409040 11 12 13 14 15 11 O 0.000000 12 O 4.439218 0.000000 13 H 3.317114 4.704937 0.000000 14 H 4.705630 3.316957 2.508768 0.000000 15 H 3.113086 5.603046 2.506317 4.306479 0.000000 16 H 5.603412 3.114305 4.306508 2.506386 4.888490 17 H 6.292870 5.438602 4.504776 3.824311 4.218154 18 H 5.698363 4.724284 4.932087 4.310887 4.173617 19 H 4.723267 5.698914 4.310878 4.932140 2.496120 20 H 5.437803 6.293276 3.824343 4.504794 2.597949 21 H 2.931675 4.535560 4.054960 4.817614 2.489870 22 H 4.535485 2.931653 4.817597 4.054556 4.403331 23 O 2.234902 2.234862 3.457211 3.457653 4.112857 16 17 18 19 20 16 H 0.000000 17 H 2.597783 0.000000 18 H 2.496080 1.800951 0.000000 19 H 4.173652 2.900699 2.288787 0.000000 20 H 4.218099 2.259120 2.900691 1.800930 0.000000 21 H 4.402802 4.420266 3.339690 2.231779 3.666870 22 H 2.489537 3.667314 2.232496 3.340795 4.421071 23 O 4.113650 5.653845 4.982712 4.982518 5.653663 21 22 23 21 H 0.000000 22 H 2.697842 0.000000 23 O 3.343932 3.343851 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846130 0.698227 1.436156 2 6 0 0.846181 -0.699027 1.435882 3 6 0 1.303428 1.357131 0.297189 4 6 0 1.303526 -1.357408 0.296604 5 6 0 2.401805 -0.761409 -0.515974 6 6 0 2.401749 0.761596 -0.515649 7 6 0 -0.277271 0.704173 -1.026214 8 6 0 -0.277447 -0.704323 -1.026125 9 6 0 -1.467216 -1.139525 -0.243250 10 6 0 -1.466812 1.139791 -0.243282 11 8 0 -1.949100 2.219840 0.057839 12 8 0 -1.949916 -2.219378 0.057895 13 1 0 0.349189 1.253795 2.245960 14 1 0 0.349341 -1.254973 2.245484 15 1 0 1.152998 2.444103 0.192017 16 1 0 1.153395 -2.444386 0.191034 17 1 0 3.376362 -1.129532 -0.088346 18 1 0 2.352701 -1.144079 -1.570010 19 1 0 2.352647 1.144708 -1.569525 20 1 0 3.376293 1.129587 -0.087881 21 1 0 0.142474 1.348775 -1.802614 22 1 0 0.141844 -1.349067 -1.802665 23 8 0 -2.154944 0.000252 0.218582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577763 0.8580732 0.6509303 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55272 -1.45885 -1.44114 -1.36645 -1.22985 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83215 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64365 -0.62922 -0.60026 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44565 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150372 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150336 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083428 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083418 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140040 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140030 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206934 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206842 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678891 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678877 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.265265 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265245 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847283 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861261 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861280 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909895 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909895 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900623 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826729 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826747 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258704 Mulliken charges: 1 1 C -0.150372 2 C -0.150336 3 C -0.083428 4 C -0.083418 5 C -0.140040 6 C -0.140030 7 C -0.206934 8 C -0.206842 9 C 0.321109 10 C 0.321123 11 O -0.265265 12 O -0.265245 13 H 0.152715 14 H 0.152717 15 H 0.138739 16 H 0.138720 17 H 0.099382 18 H 0.090105 19 H 0.090105 20 H 0.099377 21 H 0.173271 22 H 0.173253 23 O -0.258704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002343 2 C 0.002381 3 C 0.055311 4 C 0.055302 5 C 0.049446 6 C 0.049451 7 C -0.033664 8 C -0.033589 9 C 0.321109 10 C 0.321123 11 O -0.265265 12 O -0.265245 23 O -0.258704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8575 Y= -0.0012 Z= -1.9280 Tot= 6.1666 N-N= 4.686183155970D+02 E-N=-8.394406109615D+02 KE=-4.711686798349D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RAM1|ZDO|C10H10O3|YQ711|04-Dec-2013 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||[No Title]|| 0,1|C,1.126788554,-0.2567354271,-1.1607116705|C,0.1305403034,-1.236420 8609,-1.1655547909|C,0.7765593428,1.036941835,-0.7808967711|C,-1.15894 75913,-0.8663300087,-0.7902725027|C,-1.6640109652,0.4986084606,-1.1120 928566|C,-0.578086509,1.5664497482,-1.1068299543|C,0.3020610501,0.5777 288677,1.2783096823|C,-0.7019046035,-0.4101432139,1.2733682289|C,-0.05 738706,-1.6880086177,1.6850738236|C,1.5672996718,-0.0893799215,1.69290 61581|O,2.7155033639,0.2826104894,1.8746576937|O,-0.4487423763,-2.8309 043168,1.8594293599|H,2.1825928085,-0.5371073097,-1.2950922438|H,0.393 8112059,-2.2961129396,-1.3038454693|H,1.561812478,1.7877375372,-0.5941 265191|H,-1.9238148037,-1.6397167888,-0.6112238332|H,-2.1307579521,0.4 533492973,-2.1359295239|H,-2.4845829552,0.7834727917,-0.4012107672|H,- 0.852660386,2.3882504482,-0.3933229215|H,-0.5199891757,2.0373268258,-2 .1281233892|H,0.1543855614,1.646138103,1.4549101101|H,-1.7686053572,-0 .2460501715,1.4458124862|O,1.3120561252,-1.4560309981,1.9220579307||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=6.262e-009|RMSF=1. 861e-005|Dipole=-1.4400255,1.4697335,-1.2854457|PG=C01 [X(C10H10O3)]|| @ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 17:14:08 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.126788554,-0.2567354271,-1.1607116705 C,0,0.1305403034,-1.2364208609,-1.1655547909 C,0,0.7765593428,1.036941835,-0.7808967711 C,0,-1.1589475913,-0.8663300087,-0.7902725027 C,0,-1.6640109652,0.4986084606,-1.1120928566 C,0,-0.578086509,1.5664497482,-1.1068299543 C,0,0.3020610501,0.5777288677,1.2783096823 C,0,-0.7019046035,-0.4101432139,1.2733682289 C,0,-0.05738706,-1.6880086177,1.6850738236 C,0,1.5672996718,-0.0893799215,1.6929061581 O,0,2.7155033639,0.2826104894,1.8746576937 O,0,-0.4487423763,-2.8309043168,1.8594293599 H,0,2.1825928085,-0.5371073097,-1.2950922438 H,0,0.3938112059,-2.2961129396,-1.3038454693 H,0,1.561812478,1.7877375372,-0.5941265191 H,0,-1.9238148037,-1.6397167888,-0.6112238332 H,0,-2.1307579521,0.4533492973,-2.1359295239 H,0,-2.4845829552,0.7834727917,-0.4012107672 H,0,-0.852660386,2.3882504482,-0.3933229215 H,0,-0.5199891757,2.0373268258,-2.1281233892 H,0,0.1543855614,1.646138103,1.4549101101 H,0,-1.7686053572,-0.2460501715,1.4458124862 O,0,1.3120561252,-1.4560309981,1.9220579307 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.393 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,7) 2.1625 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(4,8) 2.1623 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.523 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(6,19) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4085 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(7,21) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4892 calculate D2E/DX2 analytically ! ! R21 R(8,22) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(9,12) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(9,23) 1.409 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(10,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2182 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.3269 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 120.7328 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.2156 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.3285 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 120.7342 calculate D2E/DX2 analytically ! ! A7 A(1,3,6) 119.9198 calculate D2E/DX2 analytically ! ! A8 A(1,3,7) 96.753 calculate D2E/DX2 analytically ! ! A9 A(1,3,15) 119.9741 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 94.8326 calculate D2E/DX2 analytically ! ! A11 A(6,3,15) 116.2631 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 98.0245 calculate D2E/DX2 analytically ! ! A13 A(2,4,5) 119.9189 calculate D2E/DX2 analytically ! ! A14 A(2,4,8) 96.7477 calculate D2E/DX2 analytically ! ! A15 A(2,4,16) 119.9756 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 94.8463 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 116.258 calculate D2E/DX2 analytically ! ! A18 A(8,4,16) 98.028 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5601 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 107.4538 calculate D2E/DX2 analytically ! ! A21 A(4,5,18) 110.0831 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 109.0775 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 109.9457 calculate D2E/DX2 analytically ! ! A24 A(17,5,18) 106.4399 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 113.5588 calculate D2E/DX2 analytically ! ! A26 A(3,6,19) 110.0854 calculate D2E/DX2 analytically ! ! A27 A(3,6,20) 107.4559 calculate D2E/DX2 analytically ! ! A28 A(5,6,19) 109.9455 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 109.0763 calculate D2E/DX2 analytically ! ! A30 A(19,6,20) 106.4383 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 107.5778 calculate D2E/DX2 analytically ! ! A32 A(3,7,10) 100.0093 calculate D2E/DX2 analytically ! ! A33 A(3,7,21) 88.6205 calculate D2E/DX2 analytically ! ! A34 A(8,7,10) 107.0006 calculate D2E/DX2 analytically ! ! A35 A(8,7,21) 126.1489 calculate D2E/DX2 analytically ! ! A36 A(10,7,21) 120.5123 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 107.5764 calculate D2E/DX2 analytically ! ! A38 A(4,8,9) 100.0371 calculate D2E/DX2 analytically ! ! A39 A(4,8,22) 88.6226 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 106.9995 calculate D2E/DX2 analytically ! ! A41 A(7,8,22) 126.1446 calculate D2E/DX2 analytically ! ! A42 A(9,8,22) 120.5043 calculate D2E/DX2 analytically ! ! A43 A(8,9,12) 134.7641 calculate D2E/DX2 analytically ! ! A44 A(8,9,23) 109.0172 calculate D2E/DX2 analytically ! ! A45 A(12,9,23) 116.2165 calculate D2E/DX2 analytically ! ! A46 A(7,10,11) 134.7621 calculate D2E/DX2 analytically ! ! A47 A(7,10,23) 109.0175 calculate D2E/DX2 analytically ! ! A48 A(11,10,23) 116.2182 calculate D2E/DX2 analytically ! ! A49 A(9,23,10) 107.9622 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0009 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -170.3399 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,4) 170.3354 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) -0.0037 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,6) -33.6807 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,7) 65.876 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,15) 169.2066 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,6) 156.0239 calculate D2E/DX2 analytically ! ! D9 D(13,1,3,7) -104.4195 calculate D2E/DX2 analytically ! ! D10 D(13,1,3,15) -1.0888 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,5) 33.6815 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,8) -65.8878 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,16) -169.2196 calculate D2E/DX2 analytically ! ! D14 D(14,2,4,5) -156.0203 calculate D2E/DX2 analytically ! ! D15 D(14,2,4,8) 104.4105 calculate D2E/DX2 analytically ! ! D16 D(14,2,4,16) 1.0787 calculate D2E/DX2 analytically ! ! D17 D(1,3,6,5) 32.215 calculate D2E/DX2 analytically ! ! D18 D(1,3,6,19) 155.9727 calculate D2E/DX2 analytically ! ! D19 D(1,3,6,20) -88.5067 calculate D2E/DX2 analytically ! ! D20 D(7,3,6,5) -68.435 calculate D2E/DX2 analytically ! ! D21 D(7,3,6,19) 55.3227 calculate D2E/DX2 analytically ! ! D22 D(7,3,6,20) 170.8432 calculate D2E/DX2 analytically ! ! D23 D(15,3,6,5) -169.8515 calculate D2E/DX2 analytically ! ! D24 D(15,3,6,19) -46.0938 calculate D2E/DX2 analytically ! ! D25 D(15,3,6,20) 69.4268 calculate D2E/DX2 analytically ! ! D26 D(1,3,7,8) -57.5037 calculate D2E/DX2 analytically ! ! D27 D(1,3,7,10) 54.0489 calculate D2E/DX2 analytically ! ! D28 D(1,3,7,21) 174.8107 calculate D2E/DX2 analytically ! ! D29 D(6,3,7,8) 63.432 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,10) 174.9845 calculate D2E/DX2 analytically ! ! D31 D(6,3,7,21) -64.2537 calculate D2E/DX2 analytically ! ! D32 D(15,3,7,8) -179.1562 calculate D2E/DX2 analytically ! ! D33 D(15,3,7,10) -67.6036 calculate D2E/DX2 analytically ! ! D34 D(15,3,7,21) 53.1581 calculate D2E/DX2 analytically ! ! D35 D(2,4,5,6) -32.2157 calculate D2E/DX2 analytically ! ! D36 D(2,4,5,17) 88.5069 calculate D2E/DX2 analytically ! ! D37 D(2,4,5,18) -155.9729 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) 68.4362 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,17) -170.8412 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,18) -55.321 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 169.8627 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,17) -69.4147 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,18) 46.1055 calculate D2E/DX2 analytically ! ! D44 D(2,4,8,7) 57.5474 calculate D2E/DX2 analytically ! ! D45 D(2,4,8,9) -54.015 calculate D2E/DX2 analytically ! ! D46 D(2,4,8,22) -174.7712 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,7) -63.389 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,9) -174.9514 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,22) 64.2925 calculate D2E/DX2 analytically ! ! D50 D(16,4,8,7) 179.201 calculate D2E/DX2 analytically ! ! D51 D(16,4,8,9) 67.6387 calculate D2E/DX2 analytically ! ! D52 D(16,4,8,22) -53.1175 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,3) 0.0002 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,19) -123.8336 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,20) 119.8053 calculate D2E/DX2 analytically ! ! D56 D(17,5,6,3) -119.8039 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,19) 116.3623 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,20) 0.0012 calculate D2E/DX2 analytically ! ! D59 D(18,5,6,3) 123.8322 calculate D2E/DX2 analytically ! ! D60 D(18,5,6,19) -0.0016 calculate D2E/DX2 analytically ! ! D61 D(18,5,6,20) -116.3628 calculate D2E/DX2 analytically ! ! D62 D(3,7,8,4) -0.0239 calculate D2E/DX2 analytically ! ! D63 D(3,7,8,9) 106.7153 calculate D2E/DX2 analytically ! ! D64 D(3,7,8,22) -101.5692 calculate D2E/DX2 analytically ! ! D65 D(10,7,8,4) -106.7328 calculate D2E/DX2 analytically ! ! D66 D(10,7,8,9) 0.0064 calculate D2E/DX2 analytically ! ! D67 D(10,7,8,22) 151.7219 calculate D2E/DX2 analytically ! ! D68 D(21,7,8,4) 101.5217 calculate D2E/DX2 analytically ! ! D69 D(21,7,8,9) -151.7391 calculate D2E/DX2 analytically ! ! D70 D(21,7,8,22) -0.0236 calculate D2E/DX2 analytically ! ! D71 D(3,7,10,11) 68.8995 calculate D2E/DX2 analytically ! ! D72 D(3,7,10,23) -111.6797 calculate D2E/DX2 analytically ! ! D73 D(8,7,10,11) -179.0983 calculate D2E/DX2 analytically ! ! D74 D(8,7,10,23) 0.3225 calculate D2E/DX2 analytically ! ! D75 D(21,7,10,11) -25.4384 calculate D2E/DX2 analytically ! ! D76 D(21,7,10,23) 153.9824 calculate D2E/DX2 analytically ! ! D77 D(4,8,9,12) -68.8974 calculate D2E/DX2 analytically ! ! D78 D(4,8,9,23) 111.6782 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,12) 179.0911 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,23) -0.3334 calculate D2E/DX2 analytically ! ! D81 D(22,8,9,12) 25.458 calculate D2E/DX2 analytically ! ! D82 D(22,8,9,23) -153.9664 calculate D2E/DX2 analytically ! ! D83 D(8,9,23,10) 0.5353 calculate D2E/DX2 analytically ! ! D84 D(12,9,23,10) -179.0092 calculate D2E/DX2 analytically ! ! D85 D(7,10,23,9) -0.5313 calculate D2E/DX2 analytically ! ! D86 D(11,10,23,9) 179.0103 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126789 -0.256735 -1.160712 2 6 0 0.130540 -1.236421 -1.165555 3 6 0 0.776559 1.036942 -0.780897 4 6 0 -1.158948 -0.866330 -0.790273 5 6 0 -1.664011 0.498608 -1.112093 6 6 0 -0.578087 1.566450 -1.106830 7 6 0 0.302061 0.577729 1.278310 8 6 0 -0.701905 -0.410143 1.273368 9 6 0 -0.057387 -1.688009 1.685074 10 6 0 1.567300 -0.089380 1.692906 11 8 0 2.715503 0.282610 1.874658 12 8 0 -0.448742 -2.830904 1.859429 13 1 0 2.182593 -0.537107 -1.295092 14 1 0 0.393811 -2.296113 -1.303845 15 1 0 1.561812 1.787738 -0.594127 16 1 0 -1.923815 -1.639717 -0.611224 17 1 0 -2.130758 0.453349 -2.135930 18 1 0 -2.484583 0.783473 -0.401211 19 1 0 -0.852660 2.388250 -0.393323 20 1 0 -0.519989 2.037327 -2.128123 21 1 0 0.154386 1.646138 1.454910 22 1 0 -1.768605 -0.246050 1.445812 23 8 0 1.312056 -1.456031 1.922058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397254 0.000000 3 C 1.393026 2.394469 0.000000 4 C 2.394456 1.393048 2.714538 0.000000 5 C 2.891621 2.496718 2.521086 1.490542 0.000000 6 C 2.496699 2.891658 1.490529 2.521116 1.523005 7 C 2.706535 3.048448 2.162488 2.915285 3.096082 8 C 3.048343 2.706297 2.915461 2.162315 2.727985 9 C 3.398428 2.892288 3.768532 2.831242 3.897009 10 C 2.892264 3.398644 2.830825 3.768588 4.319157 11 O 3.468195 4.269939 3.373498 4.840794 5.305420 12 O 4.269648 3.468209 4.840756 3.374146 4.625200 13 H 1.100631 2.171805 2.172316 3.395456 3.987801 14 H 2.171820 1.100629 3.395471 2.172348 3.475898 15 H 2.165672 3.394202 1.102361 3.805927 3.512276 16 H 3.394224 2.165711 3.805957 1.102364 2.211516 17 H 3.473741 2.985033 3.260244 2.120557 1.126118 18 H 3.834173 3.391616 3.292940 2.151866 1.122426 19 H 3.391615 3.834223 2.151884 3.292974 2.178455 20 H 2.985043 3.473780 2.120573 3.260266 2.169967 21 H 3.377569 3.895709 2.399386 3.616377 3.348566 22 H 3.895817 3.377400 3.616928 2.399272 2.666146 23 O 3.313020 3.313240 3.715863 3.716227 4.677998 6 7 8 9 10 6 C 0.000000 7 C 2.727842 0.000000 8 C 3.096384 1.408497 0.000000 9 C 4.319416 2.329855 1.489243 0.000000 10 C 3.896534 1.489212 2.329847 2.279316 0.000000 11 O 4.624418 2.503483 3.538380 3.407081 1.220566 12 O 5.305860 3.538387 2.503526 1.220561 3.407068 13 H 3.475881 3.376634 3.864380 3.901727 3.083372 14 H 3.987830 3.864571 3.376315 3.083344 3.902213 15 H 2.211561 2.560686 3.666419 4.460647 2.958736 16 H 3.512280 3.666323 2.560586 2.959538 4.460991 17 H 2.169983 4.194175 3.796123 4.846065 5.350717 18 H 2.178458 3.260139 2.721558 4.043771 4.643808 19 H 1.122426 2.721346 3.260612 4.644145 4.043168 20 H 1.126118 3.796048 4.194443 5.350944 4.845609 21 H 2.665591 1.092929 2.234834 3.348784 2.250554 22 H 3.349399 2.234799 1.092938 2.250502 3.348711 23 O 4.677840 2.360229 2.360237 1.409024 1.409040 11 12 13 14 15 11 O 0.000000 12 O 4.439218 0.000000 13 H 3.317114 4.704937 0.000000 14 H 4.705630 3.316957 2.508768 0.000000 15 H 3.113086 5.603046 2.506317 4.306479 0.000000 16 H 5.603412 3.114305 4.306508 2.506386 4.888490 17 H 6.292870 5.438602 4.504776 3.824311 4.218154 18 H 5.698363 4.724284 4.932087 4.310887 4.173617 19 H 4.723267 5.698914 4.310878 4.932140 2.496120 20 H 5.437803 6.293276 3.824343 4.504794 2.597949 21 H 2.931675 4.535560 4.054960 4.817614 2.489870 22 H 4.535485 2.931653 4.817597 4.054556 4.403331 23 O 2.234902 2.234862 3.457211 3.457653 4.112857 16 17 18 19 20 16 H 0.000000 17 H 2.597783 0.000000 18 H 2.496080 1.800951 0.000000 19 H 4.173652 2.900699 2.288787 0.000000 20 H 4.218099 2.259120 2.900691 1.800930 0.000000 21 H 4.402802 4.420266 3.339690 2.231779 3.666870 22 H 2.489537 3.667314 2.232496 3.340795 4.421071 23 O 4.113650 5.653845 4.982712 4.982518 5.653663 21 22 23 21 H 0.000000 22 H 2.697842 0.000000 23 O 3.343932 3.343851 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846130 0.698227 1.436156 2 6 0 0.846181 -0.699027 1.435882 3 6 0 1.303428 1.357131 0.297189 4 6 0 1.303526 -1.357408 0.296604 5 6 0 2.401805 -0.761409 -0.515974 6 6 0 2.401749 0.761596 -0.515649 7 6 0 -0.277271 0.704173 -1.026214 8 6 0 -0.277447 -0.704323 -1.026125 9 6 0 -1.467216 -1.139525 -0.243250 10 6 0 -1.466812 1.139791 -0.243282 11 8 0 -1.949100 2.219840 0.057839 12 8 0 -1.949916 -2.219378 0.057895 13 1 0 0.349189 1.253795 2.245960 14 1 0 0.349341 -1.254973 2.245484 15 1 0 1.152998 2.444103 0.192017 16 1 0 1.153395 -2.444386 0.191034 17 1 0 3.376362 -1.129532 -0.088346 18 1 0 2.352701 -1.144079 -1.570010 19 1 0 2.352647 1.144708 -1.569525 20 1 0 3.376293 1.129587 -0.087881 21 1 0 0.142474 1.348775 -1.802614 22 1 0 0.141844 -1.349067 -1.802665 23 8 0 -2.154944 0.000252 0.218582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577763 0.8580732 0.6509303 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6183155970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\4 endo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047689754E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55272 -1.45885 -1.44114 -1.36645 -1.22985 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83215 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64365 -0.62922 -0.60026 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44565 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150372 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150336 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083428 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083418 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140040 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140030 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206934 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206842 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678891 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678877 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.265265 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265245 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847283 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861261 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861280 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909895 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909895 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900623 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826729 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826747 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258704 Mulliken charges: 1 1 C -0.150372 2 C -0.150336 3 C -0.083428 4 C -0.083418 5 C -0.140040 6 C -0.140030 7 C -0.206934 8 C -0.206842 9 C 0.321109 10 C 0.321123 11 O -0.265265 12 O -0.265245 13 H 0.152715 14 H 0.152717 15 H 0.138739 16 H 0.138720 17 H 0.099382 18 H 0.090105 19 H 0.090105 20 H 0.099377 21 H 0.173271 22 H 0.173253 23 O -0.258704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002343 2 C 0.002381 3 C 0.055311 4 C 0.055302 5 C 0.049446 6 C 0.049451 7 C -0.033664 8 C -0.033589 9 C 0.321109 10 C 0.321123 11 O -0.265265 12 O -0.265245 23 O -0.258704 APT charges: 1 1 C -0.189024 2 C -0.188958 3 C -0.066519 4 C -0.066627 5 C -0.041892 6 C -0.041873 7 C -0.150839 8 C -0.150481 9 C 1.114947 10 C 1.115038 11 O -0.711036 12 O -0.711014 13 H 0.147455 14 H 0.147461 15 H 0.098183 16 H 0.098182 17 H 0.050502 18 H 0.036083 19 H 0.036086 20 H 0.050499 21 H 0.116804 22 H 0.116754 23 O -0.809729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041570 2 C -0.041497 3 C 0.031663 4 C 0.031554 5 C 0.044693 6 C 0.044711 7 C -0.034035 8 C -0.033727 9 C 1.114947 10 C 1.115038 11 O -0.711036 12 O -0.711014 23 O -0.809729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8575 Y= -0.0012 Z= -1.9280 Tot= 6.1666 N-N= 4.686183155970D+02 E-N=-8.394406109525D+02 KE=-4.711686798411D+01 Exact polarizability: 98.593 0.002 121.596 0.851 -0.001 82.629 Approx polarizability: 66.327 0.003 116.031 0.815 -0.001 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3684 -0.8727 -0.2245 -0.0104 0.9211 1.9951 Low frequencies --- 3.1569 62.4937 111.7502 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5184214 23.5582190 8.9846185 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3684 62.4937 111.7502 Red. masses -- 6.7017 4.3340 6.8013 Frc consts -- 2.5674 0.0100 0.0500 IR Inten -- 71.6288 1.5333 3.4398 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.06 -0.06 -0.16 0.06 0.27 0.00 0.11 2 6 0.02 -0.09 -0.06 0.06 -0.16 -0.06 0.27 0.00 0.11 3 6 0.24 0.07 0.25 -0.09 -0.03 0.12 0.13 0.00 0.05 4 6 0.24 -0.07 0.25 0.09 -0.03 -0.12 0.13 0.00 0.05 5 6 -0.01 0.00 0.00 0.01 0.11 -0.11 0.04 0.00 -0.07 6 6 -0.01 0.00 0.00 -0.01 0.11 0.11 0.04 0.00 -0.07 7 6 -0.23 -0.12 -0.23 0.02 -0.06 -0.03 0.01 0.00 0.17 8 6 -0.23 0.12 -0.23 -0.02 -0.06 0.03 0.01 0.00 0.17 9 6 -0.02 0.00 0.01 -0.02 0.02 0.08 -0.11 0.00 -0.01 10 6 -0.02 0.00 0.01 0.02 0.02 -0.08 -0.11 0.00 -0.01 11 8 0.01 0.00 0.00 0.03 0.06 -0.19 -0.20 -0.01 -0.15 12 8 0.01 0.00 0.00 -0.03 0.06 0.19 -0.21 0.01 -0.15 13 1 -0.22 -0.05 -0.10 -0.11 -0.27 0.09 0.38 0.00 0.17 14 1 -0.22 0.05 -0.10 0.11 -0.27 -0.09 0.38 0.00 0.17 15 1 0.06 0.02 0.03 -0.18 -0.04 0.19 0.12 0.00 0.07 16 1 0.06 -0.02 0.03 0.18 -0.04 -0.19 0.12 0.00 0.07 17 1 0.04 0.02 -0.08 0.06 0.07 -0.25 0.09 0.00 -0.17 18 1 -0.08 -0.01 0.01 -0.07 0.27 -0.17 -0.07 0.00 -0.06 19 1 -0.08 0.01 0.01 0.07 0.27 0.17 -0.06 0.00 -0.06 20 1 0.04 -0.02 -0.08 -0.06 0.07 0.25 0.09 0.00 -0.17 21 1 0.28 0.12 0.26 0.09 -0.10 -0.03 0.04 -0.01 0.17 22 1 0.28 -0.12 0.26 -0.09 -0.10 0.03 0.04 0.01 0.17 23 8 -0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 -0.10 4 5 6 A A A Frequencies -- 113.6254 166.4841 188.0688 Red. masses -- 7.1824 15.5157 2.2246 Frc consts -- 0.0546 0.2534 0.0464 IR Inten -- 0.2331 0.9910 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.04 0.05 0.00 0.01 -0.02 -0.08 0.00 2 6 0.07 0.08 0.04 0.05 0.00 0.01 0.02 -0.08 0.00 3 6 -0.11 0.07 -0.06 0.02 0.00 0.01 -0.09 -0.05 -0.03 4 6 0.11 0.07 0.06 0.02 0.00 0.01 0.09 -0.05 0.02 5 6 0.02 0.14 -0.02 0.01 0.00 -0.02 0.13 0.01 0.12 6 6 -0.02 0.14 0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 7 6 0.02 -0.18 -0.05 0.00 0.00 0.02 -0.01 0.02 0.00 8 6 -0.02 -0.18 0.05 0.00 0.00 0.02 0.01 0.02 0.00 9 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 10 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 11 8 0.32 -0.02 0.15 0.21 0.01 0.36 0.01 0.04 0.01 12 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 -0.01 0.04 -0.01 13 1 -0.15 0.07 -0.08 0.07 0.00 0.03 0.00 -0.09 0.02 14 1 0.15 0.07 0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 15 1 -0.24 0.05 -0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 16 1 0.24 0.05 0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 17 1 0.07 0.16 -0.11 0.01 0.00 -0.04 0.11 0.24 0.37 18 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 19 1 0.06 0.16 0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 20 1 -0.07 0.16 0.12 0.01 0.00 -0.04 -0.11 0.24 -0.37 21 1 0.02 -0.26 -0.12 0.04 0.00 0.04 -0.06 0.02 -0.04 22 1 -0.02 -0.26 0.12 0.04 0.00 0.04 0.06 0.02 0.04 23 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 7 8 9 A A A Frequencies -- 221.7459 241.4839 340.3316 Red. masses -- 4.0735 3.2226 3.0426 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6955 0.6162 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 4 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 5 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 6 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 7 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 8 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 9 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 10 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 11 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 12 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 13 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 14 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 0.00 0.14 15 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 16 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 17 1 0.15 -0.01 0.21 -0.09 0.13 0.35 -0.03 0.00 0.33 18 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 19 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 20 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.34 21 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 22 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 23 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.2714 447.5455 492.3756 Red. masses -- 10.8475 7.7052 2.1132 Frc consts -- 0.9835 0.9093 0.3018 IR Inten -- 18.4948 0.2203 0.3112 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 0.08 2 6 0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 -0.08 3 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 -0.09 -0.03 -0.06 4 6 -0.03 0.01 -0.06 0.06 0.00 0.07 0.09 -0.03 0.06 5 6 0.05 0.00 0.05 0.00 0.04 0.03 0.01 0.01 -0.01 6 6 0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 0.01 0.01 7 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 -0.01 -0.02 8 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 -0.01 0.02 9 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 0.01 0.02 10 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 0.01 -0.02 11 8 0.32 0.28 -0.22 0.03 0.01 -0.16 -0.01 0.00 0.02 12 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 0.01 0.00 -0.02 13 1 0.07 0.00 -0.01 0.10 0.06 0.02 0.53 0.06 0.26 14 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 -0.53 0.06 -0.26 15 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 -0.13 -0.03 -0.06 16 1 -0.10 0.02 -0.12 0.02 0.02 0.02 0.13 -0.03 0.06 17 1 -0.01 0.00 0.18 0.02 0.08 0.01 0.09 0.01 -0.19 18 1 0.17 -0.01 0.05 -0.03 0.01 0.04 -0.14 0.04 -0.02 19 1 0.17 0.01 0.05 0.03 0.01 -0.04 0.14 0.04 0.02 20 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 -0.09 0.01 0.19 21 1 -0.20 0.01 0.11 0.09 0.18 0.37 -0.03 -0.05 -0.07 22 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 0.03 -0.05 0.07 23 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 549.6407 583.1899 600.5813 Red. masses -- 6.4144 5.5388 5.4326 Frc consts -- 1.1417 1.1099 1.1545 IR Inten -- 11.8793 0.8278 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 2 6 0.01 0.06 -0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 3 6 -0.04 0.02 0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 6 0.04 0.02 -0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 5 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 6 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 7 6 -0.19 0.13 0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 8 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 9 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 0.08 10 6 -0.23 -0.13 0.04 0.09 0.04 0.00 0.07 0.00 0.08 11 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 12 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 13 1 0.05 0.02 0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 14 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 15 1 0.03 0.02 -0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 16 1 -0.03 0.02 0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 17 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 18 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 19 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 20 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 21 1 -0.32 0.33 0.11 0.12 -0.09 0.01 0.06 0.00 0.06 22 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 23 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8882 698.3120 732.3195 Red. masses -- 7.2713 12.1318 5.9000 Frc consts -- 1.9687 3.4856 1.8642 IR Inten -- 6.6255 1.4016 5.9431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 2 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 3 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 4 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 5 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 6 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 7 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 8 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 9 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 10 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 11 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 12 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 13 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 14 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 15 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 16 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 17 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 18 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 19 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 20 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 21 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 22 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 23 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 773.3424 800.3180 801.8408 Red. masses -- 6.3590 1.2579 1.1394 Frc consts -- 2.2407 0.4747 0.4316 IR Inten -- 2.2983 0.9558 62.5425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 2 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 6 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 7 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 8 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 9 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 14 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 15 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 16 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 17 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 18 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 19 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 20 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 22 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6914 895.8338 974.0101 Red. masses -- 1.5254 1.1396 1.5955 Frc consts -- 0.6955 0.5388 0.8918 IR Inten -- 1.6609 15.7369 0.1929 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 2 6 -0.01 0.05 -0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 3 6 0.02 -0.08 0.02 0.02 0.02 0.01 0.01 0.08 0.01 4 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 5 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 6 6 0.07 0.02 0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 7 6 0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 8 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 9 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 10 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 11 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 -0.22 -0.05 -0.21 14 1 0.17 0.01 0.01 -0.35 0.05 -0.18 0.22 -0.05 0.21 15 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 -0.32 0.01 -0.14 16 1 0.45 -0.18 0.37 0.21 -0.06 0.19 0.32 0.01 0.14 17 1 -0.15 0.02 0.19 -0.01 0.11 0.09 0.12 -0.03 -0.14 18 1 0.12 0.02 -0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 19 1 -0.12 0.02 0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 20 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 -0.12 -0.03 0.14 21 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 0.30 0.15 0.31 22 1 0.02 0.06 0.01 -0.35 0.09 -0.31 -0.30 0.15 -0.31 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 980.7407 982.9043 995.1587 Red. masses -- 1.3122 1.4262 1.8999 Frc consts -- 0.7436 0.8118 1.1086 IR Inten -- 1.7852 6.1636 0.0651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 -0.02 -0.07 -0.04 0.06 0.08 2 6 -0.05 0.00 0.00 0.11 -0.02 0.07 0.04 0.06 -0.08 3 6 0.06 0.04 0.05 0.02 0.02 0.01 0.00 -0.12 0.00 4 6 0.06 -0.04 0.05 -0.02 0.02 -0.01 0.00 -0.12 0.00 5 6 0.01 -0.03 -0.03 -0.02 0.00 -0.01 0.00 0.04 0.08 6 6 0.01 0.03 -0.03 0.02 -0.01 0.01 0.00 0.04 -0.08 7 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 -0.01 -0.04 8 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 -0.01 0.04 9 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 10 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 11 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.19 0.01 0.15 0.49 0.03 0.26 -0.10 0.08 0.02 14 1 0.19 -0.01 0.14 -0.49 0.03 -0.26 0.10 0.08 -0.02 15 1 -0.38 -0.05 -0.23 -0.19 -0.03 -0.14 0.26 -0.06 0.14 16 1 -0.38 0.05 -0.23 0.20 -0.03 0.14 -0.26 -0.06 -0.14 17 1 0.07 0.16 0.01 -0.04 -0.01 0.06 0.11 0.13 -0.14 18 1 0.05 -0.18 0.03 0.02 -0.03 0.00 -0.24 0.06 0.08 19 1 0.05 0.18 0.03 -0.02 -0.03 0.00 0.24 0.06 -0.08 20 1 0.07 -0.16 0.01 0.04 -0.01 -0.06 -0.11 0.13 0.14 21 1 -0.24 -0.18 -0.27 0.22 0.11 0.22 0.33 0.15 0.31 22 1 -0.24 0.18 -0.27 -0.22 0.11 -0.22 -0.33 0.15 -0.31 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.6870 1060.3864 1071.3160 Red. masses -- 2.1781 1.6524 1.9857 Frc consts -- 1.4384 1.0947 1.3428 IR Inten -- 1.7689 2.3461 7.2292 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.05 0.00 0.04 0.02 0.00 0.00 2 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 3 6 0.07 -0.07 -0.02 0.04 0.04 0.04 -0.04 0.01 -0.02 4 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 0.04 0.01 0.02 5 6 -0.10 0.14 0.07 0.01 -0.01 0.12 -0.02 0.00 -0.04 6 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 0.03 0.00 0.04 7 6 -0.03 -0.01 0.05 0.04 0.02 0.00 0.06 0.03 -0.09 8 6 -0.03 0.01 0.05 -0.04 0.02 0.00 -0.06 0.03 0.09 9 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.03 0.03 -0.05 10 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.03 0.03 0.05 11 8 0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 0.06 0.00 12 8 0.01 0.03 -0.01 0.00 0.02 0.00 0.01 0.06 0.00 13 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 -0.03 -0.02 -0.02 14 1 0.09 -0.16 -0.08 0.03 -0.20 -0.17 0.03 -0.02 0.02 15 1 0.25 -0.09 -0.45 -0.22 -0.01 -0.08 0.04 0.03 0.04 16 1 0.25 0.09 -0.45 0.21 -0.01 0.08 -0.04 0.03 -0.04 17 1 -0.08 0.17 0.08 0.11 -0.08 -0.20 -0.09 0.00 0.15 18 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 0.11 -0.04 -0.02 19 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 -0.11 -0.04 0.02 20 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 0.09 0.00 -0.15 21 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 0.56 -0.30 -0.08 22 1 -0.05 0.19 -0.11 0.06 -0.19 0.22 -0.56 -0.30 0.08 23 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.17 0.00 31 32 33 A A A Frequencies -- 1094.0600 1099.4924 1099.6978 Red. masses -- 1.6087 2.3118 1.7799 Frc consts -- 1.1345 1.6466 1.2682 IR Inten -- 5.1826 7.7972 14.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 4 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 5 6 -0.03 0.03 0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 6 6 -0.03 -0.03 0.02 0.01 0.02 -0.01 -0.10 0.01 0.02 7 6 0.11 0.03 -0.07 -0.12 0.01 0.10 0.04 0.02 0.01 8 6 0.11 -0.03 -0.07 -0.12 -0.01 0.10 -0.04 0.02 -0.01 9 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 10 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 11 8 -0.02 0.06 0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 12 8 -0.02 -0.06 0.02 0.04 0.06 -0.02 0.00 0.02 0.00 13 1 0.02 0.03 -0.01 0.00 -0.02 0.01 0.14 0.34 -0.19 14 1 0.02 -0.03 -0.01 0.01 0.01 0.00 -0.14 0.34 0.19 15 1 -0.03 -0.03 -0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 16 1 -0.03 0.03 -0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 17 1 0.05 0.19 -0.01 -0.01 -0.03 0.04 0.23 0.18 -0.22 18 1 -0.06 -0.05 0.05 -0.01 -0.04 0.01 0.08 0.25 -0.10 19 1 -0.06 0.05 0.05 -0.01 0.03 0.00 -0.08 0.25 0.10 20 1 0.05 -0.19 -0.01 -0.01 0.02 0.03 -0.23 0.18 0.23 21 1 -0.27 0.55 0.16 -0.43 0.43 0.28 -0.02 -0.12 -0.14 22 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 0.01 -0.13 0.14 23 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 34 35 36 A A A Frequencies -- 1165.4457 1170.7235 1182.0027 Red. masses -- 1.2128 1.1503 1.2222 Frc consts -- 0.9705 0.9289 1.0061 IR Inten -- 1.6767 1.5724 0.7484 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.04 2 6 0.02 0.03 -0.04 0.00 0.01 0.00 0.01 0.02 -0.04 3 6 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 -0.04 0.01 4 6 -0.01 0.04 -0.02 0.02 0.00 0.00 0.05 0.04 0.01 5 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 -0.02 0.02 6 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 0.02 0.02 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.01 -0.05 0.01 0.05 -0.02 0.13 0.38 -0.25 14 1 0.03 0.01 -0.05 -0.01 0.05 0.02 0.13 -0.38 -0.25 15 1 -0.05 -0.03 0.19 -0.09 0.00 0.12 -0.28 -0.05 0.34 16 1 -0.05 0.03 0.19 0.09 0.00 -0.12 -0.28 0.05 0.34 17 1 0.22 0.36 -0.16 -0.16 -0.51 0.07 -0.12 -0.14 0.11 18 1 -0.26 -0.35 0.18 0.05 0.41 -0.09 0.00 0.11 -0.03 19 1 -0.26 0.35 0.19 -0.05 0.41 0.09 0.00 -0.11 -0.03 20 1 0.22 -0.36 -0.16 0.16 -0.51 -0.07 -0.12 0.14 0.11 21 1 0.12 -0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 22 1 0.12 0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5310 1204.0462 1208.6597 Red. masses -- 1.4138 1.1626 2.9757 Frc consts -- 1.2026 0.9931 2.5612 IR Inten -- 1.1191 36.7257 230.3151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.07 0.01 -0.02 0.00 0.00 0.01 0.00 2 6 -0.02 -0.05 0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 3 6 -0.03 0.08 -0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 4 6 -0.03 -0.08 -0.02 0.00 0.01 0.02 0.02 0.00 0.00 5 6 0.02 -0.04 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 6 6 0.02 0.04 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 7 6 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.05 0.02 8 6 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.05 -0.02 9 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.12 0.14 0.09 10 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.12 0.14 -0.09 11 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 13 1 0.04 0.56 -0.24 -0.06 -0.30 0.15 0.02 0.15 -0.08 14 1 0.04 -0.56 -0.24 0.06 -0.30 -0.15 -0.02 0.15 0.08 15 1 0.14 0.09 -0.15 0.33 0.01 -0.46 -0.19 0.00 0.32 16 1 0.14 -0.09 -0.15 -0.33 0.01 0.46 0.19 0.00 -0.32 17 1 0.13 0.11 -0.13 0.01 -0.01 0.00 -0.03 -0.04 0.01 18 1 0.02 -0.08 0.01 0.06 0.21 -0.06 -0.02 -0.14 0.04 19 1 0.02 0.08 0.01 -0.06 0.21 0.06 0.02 -0.14 -0.04 20 1 0.13 -0.11 -0.13 -0.01 -0.01 0.00 0.03 -0.04 -0.01 21 1 0.07 0.01 0.04 -0.04 0.08 0.06 -0.32 0.32 0.15 22 1 0.07 -0.01 0.04 0.04 0.08 -0.06 0.32 0.32 -0.15 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 40 41 42 A A A Frequencies -- 1240.4000 1306.5322 1335.6669 Red. masses -- 1.1165 2.8449 1.3215 Frc consts -- 1.0121 2.8613 1.3891 IR Inten -- 2.6947 10.8789 0.0577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 0.06 -0.04 2 6 -0.01 0.01 0.02 0.00 0.01 0.01 -0.01 0.06 0.04 3 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 -0.02 -0.06 4 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 -0.02 0.06 5 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 6 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 7 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 -0.01 0.01 0.01 8 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.08 -0.04 -0.05 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.08 -0.04 0.05 0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 13 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 -0.07 -0.39 0.22 14 1 -0.02 0.04 0.03 0.01 -0.08 -0.05 0.07 -0.39 -0.22 15 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 -0.21 -0.02 0.30 16 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 0.21 -0.02 -0.30 17 1 0.19 0.35 -0.16 0.04 0.03 -0.05 0.11 0.21 -0.07 18 1 0.25 0.39 -0.14 0.02 0.01 -0.01 0.15 0.22 -0.10 19 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 -0.15 0.22 0.10 20 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 -0.11 0.21 0.07 21 1 0.03 0.00 0.02 -0.23 0.56 0.17 0.03 -0.04 -0.01 22 1 0.03 0.00 0.02 0.23 0.56 -0.17 -0.03 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.2986 1391.4271 1403.8292 Red. masses -- 8.0633 1.1131 1.4414 Frc consts -- 9.1961 1.2697 1.6736 IR Inten -- 207.6727 2.6383 10.3530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.02 2 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.02 -0.02 3 6 0.00 0.01 -0.01 -0.01 0.02 0.01 0.02 -0.04 0.00 4 6 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.02 0.04 0.00 5 6 0.02 0.00 -0.01 0.03 -0.05 -0.02 -0.08 -0.08 0.06 6 6 0.02 -0.01 -0.01 -0.03 -0.05 0.02 -0.08 0.08 0.06 7 6 -0.12 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.01 8 6 -0.12 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.34 -0.22 -0.24 0.00 0.00 0.00 0.02 -0.01 -0.01 10 6 0.34 0.22 -0.24 0.00 0.00 0.00 0.02 0.01 -0.01 11 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.01 0.04 -0.03 0.01 -0.04 0.00 14 1 0.00 -0.01 0.01 -0.01 0.04 0.03 0.01 0.04 0.00 15 1 -0.03 0.01 0.02 -0.02 0.01 0.01 0.10 -0.04 -0.10 16 1 -0.03 -0.01 0.02 0.02 0.01 -0.01 0.10 0.04 -0.10 17 1 -0.02 0.08 0.14 -0.07 0.25 0.41 0.11 -0.17 -0.41 18 1 -0.16 0.06 -0.02 -0.44 0.24 -0.08 0.48 -0.11 0.03 19 1 -0.15 -0.05 -0.01 0.44 0.24 0.08 0.48 0.11 0.03 20 1 -0.02 -0.08 0.13 0.07 0.25 -0.41 0.11 0.17 -0.42 21 1 -0.23 0.24 0.18 -0.03 0.02 0.00 -0.04 0.02 0.00 22 1 -0.23 -0.24 0.18 0.03 0.02 0.00 -0.04 -0.02 0.00 23 8 -0.28 0.00 0.19 0.00 0.00 0.00 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1408.1628 1441.3909 1480.0372 Red. masses -- 2.0830 2.3168 5.6594 Frc consts -- 2.4336 2.8359 7.3041 IR Inten -- 1.5644 3.1196 98.2692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 2 6 0.00 -0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 3 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 4 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 5 6 0.03 0.21 -0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 6 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 13 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 14 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 15 1 -0.18 0.04 0.15 -0.01 -0.07 0.06 -0.12 0.01 -0.11 16 1 -0.18 -0.04 0.15 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 17 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 18 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 19 1 0.21 0.37 0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 20 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 21 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 22 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9323 1672.4922 1695.4227 Red. masses -- 4.5384 9.5413 8.4343 Frc consts -- 6.3822 15.7249 14.2842 IR Inten -- 2.8056 13.5604 18.2362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 2 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 3 6 0.15 0.01 -0.23 -0.12 -0.13 0.17 0.21 0.14 -0.34 4 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 -0.21 0.13 0.34 5 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 6 6 -0.06 0.03 0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 7 6 0.01 -0.06 0.00 0.01 0.33 0.03 -0.02 -0.01 0.00 8 6 0.01 0.06 0.00 0.01 -0.33 0.03 0.02 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.13 -0.15 0.32 0.02 0.02 0.06 -0.04 0.30 0.00 14 1 -0.13 0.15 0.32 0.02 -0.02 0.06 0.04 0.30 0.00 15 1 -0.19 0.05 0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 16 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 17 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 18 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 19 1 -0.10 0.13 0.07 0.10 -0.08 -0.03 -0.14 0.05 0.04 20 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 21 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 0.05 0.01 0.04 22 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3674 2175.7758 2985.5587 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1673 35.9182 5.7043 IR Inten -- 616.7677 199.8386 0.5084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 7 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 8 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 9 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 10 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 11 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 12 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 21 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 22 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0729 3078.3985 3079.2874 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8569 5.8771 IR Inten -- 11.2932 6.3382 2.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 6 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 18 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.53 19 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.54 20 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4838 3165.4510 3179.5249 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4201 IR Inten -- 49.6672 10.5081 46.0440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 2 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 4 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 -0.31 0.35 0.51 14 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 0.31 0.35 -0.51 15 1 -0.09 0.67 -0.07 -0.10 0.68 -0.07 -0.02 0.16 -0.02 16 1 0.10 0.68 0.07 -0.09 -0.66 -0.07 0.02 0.16 0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8952 3220.1439 3226.9546 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8813 52.8116 86.2380 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 8 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 14 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 15 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 16 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.02 0.02 -0.27 -0.41 0.50 0.27 0.42 -0.50 22 1 -0.01 0.02 0.02 0.28 -0.42 -0.50 0.27 -0.41 -0.50 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.866582103.248532772.55658 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00001 Z 0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25778 0.85807 0.65093 1 imaginary frequencies ignored. Zero-point vibrational energy 485710.8 (Joules/Mol) 116.08766 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.91 160.78 163.48 239.53 270.59 (Kelvin) 319.04 347.44 489.66 564.39 643.92 708.42 790.81 839.08 864.10 975.33 1004.71 1053.64 1112.67 1151.48 1153.67 1265.68 1288.90 1401.38 1411.07 1414.18 1431.81 1523.21 1525.66 1541.38 1574.11 1581.92 1582.22 1676.81 1684.41 1700.64 1728.73 1732.35 1738.99 1784.66 1879.81 1921.72 2001.77 2001.95 2019.79 2026.03 2073.84 2129.44 2222.81 2406.34 2439.33 3020.52 3130.45 4295.55 4327.94 4429.12 4430.40 4552.98 4554.37 4574.62 4589.54 4633.06 4642.86 Zero-point correction= 0.184997 (Hartree/Particle) Thermal correction to Energy= 0.195186 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144626 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.446 99.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.557 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.475 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340094D-68 -68.468401 -157.654318 Total V=0 0.421062D+17 16.624346 38.278972 Vib (Bot) 0.351679D-82 -82.453854 -189.857015 Vib (Bot) 1 0.330340D+01 0.518961 1.194952 Vib (Bot) 2 0.183208D+01 0.262944 0.605450 Vib (Bot) 3 0.180111D+01 0.255540 0.588401 Vib (Bot) 4 0.121186D+01 0.083451 0.192154 Vib (Bot) 5 0.106493D+01 0.027321 0.062910 Vib (Bot) 6 0.891374D+00 -0.049940 -0.114991 Vib (Bot) 7 0.811433D+00 -0.090748 -0.208954 Vib (Bot) 8 0.545486D+00 -0.263216 -0.606078 Vib (Bot) 9 0.456925D+00 -0.340155 -0.783235 Vib (Bot) 10 0.383935D+00 -0.415742 -0.957282 Vib (Bot) 11 0.336048D+00 -0.473598 -1.090501 Vib (Bot) 12 0.285617D+00 -0.544216 -1.253104 Vib (Bot) 13 0.260456D+00 -0.584266 -1.345323 Vib (Bot) 14 0.248477D+00 -0.604714 -1.392406 Vib (V=0) 0.435404D+03 2.638893 6.076275 Vib (V=0) 1 0.384102D+01 0.584447 1.345739 Vib (V=0) 2 0.239908D+01 0.380045 0.875086 Vib (V=0) 3 0.236922D+01 0.374606 0.862561 Vib (V=0) 4 0.181095D+01 0.257907 0.593853 Vib (V=0) 5 0.167647D+01 0.224395 0.516689 Vib (V=0) 6 0.152203D+01 0.182423 0.420046 Vib (V=0) 7 0.145311D+01 0.162299 0.373708 Vib (V=0) 8 0.123997D+01 0.093411 0.215087 Vib (V=0) 9 0.117733D+01 0.070900 0.163252 Vib (V=0) 10 0.113040D+01 0.053233 0.122573 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107583D+01 0.031743 0.073090 Vib (V=0) 13 0.106377D+01 0.026848 0.061820 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103547D+07 6.015138 13.850366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002626 -0.000029459 -0.000020702 2 6 0.000011246 0.000009083 -0.000020754 3 6 -0.000015760 0.000014615 0.000024702 4 6 -0.000003674 0.000005892 0.000015185 5 6 0.000018372 0.000006875 0.000007471 6 6 -0.000016169 -0.000016264 -0.000003818 7 6 0.000000377 -0.000020835 -0.000005956 8 6 0.000000442 0.000011053 0.000023876 9 6 0.000072229 0.000025823 -0.000015165 10 6 -0.000019235 -0.000066311 0.000009548 11 8 -0.000003874 -0.000005834 0.000001374 12 8 -0.000004939 -0.000000679 0.000003295 13 1 0.000001713 -0.000001158 0.000009473 14 1 0.000000816 -0.000001294 0.000011252 15 1 -0.000000512 0.000006641 -0.000013404 16 1 -0.000000435 -0.000001760 -0.000010352 17 1 0.000000056 0.000002440 0.000002229 18 1 0.000003357 0.000000719 0.000002454 19 1 0.000000293 -0.000002219 0.000001779 20 1 0.000000605 0.000000188 0.000000511 21 1 0.000000845 -0.000003291 0.000001351 22 1 0.000000104 0.000001439 -0.000009189 23 8 -0.000048483 0.000064337 -0.000015161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072229 RMS 0.000018615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069872 RMS 0.000009011 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05170 Eigenvalues --- 0.05804 0.07197 0.07236 0.07873 0.07963 Eigenvalues --- 0.08726 0.10410 0.11071 0.11132 0.11739 Eigenvalues --- 0.13288 0.14509 0.16721 0.17270 0.25170 Eigenvalues --- 0.30781 0.31500 0.31748 0.32144 0.33620 Eigenvalues --- 0.34559 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37228 0.37823 0.38927 0.39518 0.40342 Eigenvalues --- 0.40584 0.44241 0.49743 0.53873 0.60794 Eigenvalues --- 0.67280 1.17461 1.18355 Eigenvectors required to have negative eigenvalues: R10 R7 R17 D67 D69 1 0.57053 0.57028 -0.14523 0.13518 -0.13510 R1 R4 R2 D11 D5 1 0.12683 -0.12595 -0.12593 -0.11274 0.11273 Angle between quadratic step and forces= 74.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022847 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64043 -0.00002 0.00000 -0.00002 -0.00002 2.64040 R2 2.63244 0.00002 0.00000 0.00005 0.00005 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R5 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R6 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R7 4.08651 0.00000 0.00000 -0.00019 -0.00019 4.08632 R8 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R9 2.81672 -0.00001 0.00000 -0.00002 -0.00002 2.81670 R10 4.08618 -0.00001 0.00000 0.00014 0.00014 4.08632 R11 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R12 2.87806 -0.00002 0.00000 -0.00007 -0.00007 2.87799 R13 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R15 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.66167 -0.00003 0.00000 -0.00001 -0.00001 2.66166 R18 2.81420 -0.00001 0.00000 0.00003 0.00003 2.81424 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 2.81426 -0.00002 0.00000 -0.00003 -0.00003 2.81424 R21 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06534 R22 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R23 2.66267 -0.00006 0.00000 -0.00012 -0.00012 2.66255 R24 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R25 2.66270 -0.00007 0.00000 -0.00015 -0.00015 2.66255 A1 2.06330 -0.00001 0.00000 -0.00003 -0.00003 2.06326 A2 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A3 2.10719 0.00000 0.00000 -0.00002 -0.00002 2.10716 A4 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A5 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A6 2.10721 0.00000 0.00000 -0.00005 -0.00005 2.10716 A7 2.09300 0.00000 0.00000 0.00003 0.00003 2.09302 A8 1.68866 0.00000 0.00000 -0.00005 -0.00005 1.68861 A9 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A10 1.65514 -0.00001 0.00000 0.00006 0.00006 1.65520 A11 2.02917 0.00000 0.00000 -0.00010 -0.00010 2.02907 A12 1.71085 0.00000 0.00000 0.00024 0.00024 1.71110 A13 2.09298 0.00000 0.00000 0.00005 0.00005 2.09302 A14 1.68857 0.00001 0.00000 0.00004 0.00004 1.68861 A15 2.09397 0.00000 0.00000 -0.00005 -0.00005 2.09392 A16 1.65538 -0.00001 0.00000 -0.00018 -0.00018 1.65520 A17 2.02909 0.00000 0.00000 -0.00001 -0.00001 2.02907 A18 1.71091 0.00000 0.00000 0.00018 0.00018 1.71110 A19 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A20 1.87542 0.00000 0.00000 0.00004 0.00004 1.87546 A21 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A22 1.90376 0.00000 0.00000 0.00001 0.00001 1.90377 A23 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91890 A24 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A25 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A26 1.92135 0.00000 0.00000 -0.00005 -0.00005 1.92130 A27 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A28 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A29 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A30 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A31 1.87759 0.00000 0.00000 -0.00001 -0.00001 1.87757 A32 1.74549 0.00001 0.00000 0.00023 0.00023 1.74572 A33 1.54672 0.00000 0.00000 -0.00001 -0.00001 1.54671 A34 1.86751 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A35 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A36 2.10334 0.00000 0.00000 -0.00005 -0.00005 2.10329 A37 1.87756 0.00000 0.00000 0.00001 0.00001 1.87757 A38 1.74598 0.00000 0.00000 -0.00026 -0.00026 1.74572 A39 1.54676 0.00000 0.00000 -0.00004 -0.00004 1.54671 A40 1.86749 -0.00001 0.00000 -0.00002 -0.00002 1.86748 A41 2.20164 0.00000 0.00000 0.00007 0.00007 2.20170 A42 2.10320 0.00001 0.00000 0.00009 0.00009 2.10329 A43 2.35208 -0.00001 0.00000 -0.00005 -0.00005 2.35203 A44 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A45 2.02836 0.00000 0.00000 0.00003 0.00003 2.02839 A46 2.35204 0.00001 0.00000 -0.00001 -0.00001 2.35203 A47 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A48 2.02839 -0.00001 0.00000 0.00000 0.00000 2.02839 A49 1.88430 0.00001 0.00000 0.00004 0.00004 1.88433 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.97299 0.00001 0.00000 0.00026 0.00026 -2.97273 D3 2.97291 0.00000 0.00000 -0.00018 -0.00018 2.97273 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 -0.58784 0.00000 0.00000 0.00006 0.00006 -0.58778 D6 1.14975 0.00000 0.00000 0.00011 0.00011 1.14986 D7 2.95321 0.00000 0.00000 0.00036 0.00036 2.95357 D8 2.72313 0.00001 0.00000 0.00025 0.00025 2.72339 D9 -1.82246 0.00000 0.00000 0.00030 0.00030 -1.82216 D10 -0.01900 0.00001 0.00000 0.00055 0.00055 -0.01845 D11 0.58785 0.00000 0.00000 -0.00008 -0.00008 0.58778 D12 -1.14996 0.00001 0.00000 0.00010 0.00010 -1.14986 D13 -2.95344 0.00000 0.00000 -0.00014 -0.00014 -2.95357 D14 -2.72307 -0.00001 0.00000 -0.00032 -0.00032 -2.72339 D15 1.82231 0.00000 0.00000 -0.00014 -0.00014 1.82216 D16 0.01883 -0.00001 0.00000 -0.00038 -0.00038 0.01845 D17 0.56226 0.00000 0.00000 -0.00005 -0.00005 0.56220 D18 2.72224 0.00000 0.00000 -0.00010 -0.00010 2.72214 D19 -1.54473 0.00000 0.00000 -0.00011 -0.00011 -1.54484 D20 -1.19442 0.00000 0.00000 -0.00004 -0.00004 -1.19446 D21 0.96556 0.00000 0.00000 -0.00008 -0.00008 0.96548 D22 2.98178 0.00000 0.00000 -0.00009 -0.00009 2.98168 D23 -2.96447 0.00000 0.00000 -0.00033 -0.00033 -2.96480 D24 -0.80449 0.00000 0.00000 -0.00037 -0.00037 -0.80486 D25 1.21173 0.00000 0.00000 -0.00038 -0.00038 1.21134 D26 -1.00363 0.00000 0.00000 -0.00039 -0.00039 -1.00402 D27 0.94333 -0.00001 0.00000 -0.00034 -0.00034 0.94299 D28 3.05102 0.00000 0.00000 -0.00038 -0.00038 3.05064 D29 1.10710 0.00000 0.00000 -0.00036 -0.00036 1.10674 D30 3.05406 -0.00001 0.00000 -0.00031 -0.00031 3.05374 D31 -1.12144 0.00000 0.00000 -0.00034 -0.00034 -1.12178 D32 -3.12687 0.00000 0.00000 -0.00041 -0.00041 -3.12728 D33 -1.17991 -0.00001 0.00000 -0.00036 -0.00036 -1.18027 D34 0.92778 0.00000 0.00000 -0.00040 -0.00040 0.92739 D35 -0.56227 0.00000 0.00000 0.00007 0.00007 -0.56220 D36 1.54474 0.00000 0.00000 0.00011 0.00011 1.54484 D37 -2.72224 0.00000 0.00000 0.00010 0.00010 -2.72214 D38 1.19444 0.00000 0.00000 0.00002 0.00002 1.19446 D39 -2.98174 0.00000 0.00000 0.00006 0.00006 -2.98168 D40 -0.96553 0.00000 0.00000 0.00005 0.00005 -0.96548 D41 2.96466 0.00000 0.00000 0.00013 0.00013 2.96480 D42 -1.21151 0.00000 0.00000 0.00017 0.00017 -1.21134 D43 0.80469 0.00000 0.00000 0.00016 0.00016 0.80486 D44 1.00439 0.00000 0.00000 -0.00037 -0.00037 1.00402 D45 -0.94274 0.00001 0.00000 -0.00025 -0.00025 -0.94299 D46 -3.05033 0.00000 0.00000 -0.00031 -0.00031 -3.05064 D47 -1.10635 0.00000 0.00000 -0.00039 -0.00039 -1.10674 D48 -3.05348 0.00001 0.00000 -0.00027 -0.00027 -3.05374 D49 1.12212 0.00000 0.00000 -0.00033 -0.00033 1.12178 D50 3.12765 0.00000 0.00000 -0.00037 -0.00037 3.12728 D51 1.18052 0.00001 0.00000 -0.00025 -0.00025 1.18027 D52 -0.92708 0.00000 0.00000 -0.00031 -0.00031 -0.92739 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.16130 0.00000 0.00000 0.00006 0.00006 -2.16125 D55 2.09100 0.00000 0.00000 0.00004 0.00004 2.09103 D56 -2.09097 0.00000 0.00000 -0.00006 -0.00006 -2.09103 D57 2.03090 0.00000 0.00000 0.00000 0.00000 2.03091 D58 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D59 2.16128 0.00000 0.00000 -0.00003 -0.00003 2.16125 D60 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D61 -2.03091 0.00000 0.00000 0.00001 0.00001 -2.03091 D62 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D63 1.86253 0.00000 0.00000 0.00012 0.00012 1.86265 D64 -1.77272 0.00000 0.00000 0.00044 0.00044 -1.77228 D65 -1.86284 0.00000 0.00000 0.00018 0.00018 -1.86266 D66 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D67 2.64805 0.00000 0.00000 0.00020 0.00020 2.64825 D68 1.77189 0.00000 0.00000 0.00039 0.00039 1.77228 D69 -2.64835 0.00000 0.00000 0.00010 0.00010 -2.64825 D70 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D71 1.20252 0.00000 0.00000 0.00001 0.00001 1.20254 D72 -1.94918 0.00000 0.00000 -0.00003 -0.00003 -1.94921 D73 -3.12585 0.00000 0.00000 0.00008 0.00008 -3.12578 D74 0.00563 0.00000 0.00000 0.00003 0.00003 0.00566 D75 -0.44398 0.00000 0.00000 -0.00010 -0.00010 -0.44409 D76 2.68750 0.00000 0.00000 -0.00015 -0.00015 2.68735 D77 -1.20249 0.00000 0.00000 -0.00005 -0.00005 -1.20254 D78 1.94915 0.00001 0.00000 0.00006 0.00006 1.94921 D79 3.12573 0.00000 0.00000 0.00005 0.00005 3.12578 D80 -0.00582 0.00001 0.00000 0.00016 0.00016 -0.00566 D81 0.44433 0.00000 0.00000 -0.00024 -0.00024 0.44409 D82 -2.68722 0.00000 0.00000 -0.00013 -0.00013 -2.68735 D83 0.00934 0.00000 0.00000 -0.00014 -0.00014 0.00921 D84 -3.12430 0.00000 0.00000 -0.00005 -0.00005 -3.12435 D85 -0.00927 0.00000 0.00000 0.00007 0.00007 -0.00921 D86 3.12432 0.00000 0.00000 0.00003 0.00003 3.12435 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-3.350840D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,3) 1.393 -DE/DX = 0.0 ! ! R3 R(1,13) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,4) 1.393 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,7) 2.1625 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1024 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R10 R(4,8) 2.1623 -DE/DX = 0.0 ! ! R11 R(4,16) 1.1024 -DE/DX = 0.0 ! ! R12 R(5,6) 1.523 -DE/DX = 0.0 ! ! R13 R(5,17) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,18) 1.1224 -DE/DX = 0.0 ! ! R15 R(6,19) 1.1224 -DE/DX = 0.0 ! ! R16 R(6,20) 1.1261 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4085 -DE/DX = 0.0 ! ! R18 R(7,10) 1.4892 -DE/DX = 0.0 ! ! R19 R(7,21) 1.0929 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4892 -DE/DX = 0.0 ! ! R21 R(8,22) 1.0929 -DE/DX = 0.0 ! ! R22 R(9,12) 1.2206 -DE/DX = 0.0 ! ! R23 R(9,23) 1.409 -DE/DX = -0.0001 ! ! R24 R(10,11) 1.2206 -DE/DX = 0.0 ! ! R25 R(10,23) 1.409 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.2182 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.3269 -DE/DX = 0.0 ! ! A3 A(3,1,13) 120.7328 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.2156 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.3285 -DE/DX = 0.0 ! ! A6 A(4,2,14) 120.7342 -DE/DX = 0.0 ! ! A7 A(1,3,6) 119.9198 -DE/DX = 0.0 ! ! A8 A(1,3,7) 96.753 -DE/DX = 0.0 ! ! A9 A(1,3,15) 119.9741 -DE/DX = 0.0 ! ! A10 A(6,3,7) 94.8326 -DE/DX = 0.0 ! ! A11 A(6,3,15) 116.2631 -DE/DX = 0.0 ! ! A12 A(7,3,15) 98.0245 -DE/DX = 0.0 ! ! A13 A(2,4,5) 119.9189 -DE/DX = 0.0 ! ! A14 A(2,4,8) 96.7477 -DE/DX = 0.0 ! ! A15 A(2,4,16) 119.9756 -DE/DX = 0.0 ! ! A16 A(5,4,8) 94.8463 -DE/DX = 0.0 ! ! A17 A(5,4,16) 116.258 -DE/DX = 0.0 ! ! A18 A(8,4,16) 98.028 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5601 -DE/DX = 0.0 ! ! A20 A(4,5,17) 107.4538 -DE/DX = 0.0 ! ! A21 A(4,5,18) 110.0831 -DE/DX = 0.0 ! ! A22 A(6,5,17) 109.0775 -DE/DX = 0.0 ! ! A23 A(6,5,18) 109.9457 -DE/DX = 0.0 ! ! A24 A(17,5,18) 106.4399 -DE/DX = 0.0 ! ! A25 A(3,6,5) 113.5588 -DE/DX = 0.0 ! ! A26 A(3,6,19) 110.0854 -DE/DX = 0.0 ! ! A27 A(3,6,20) 107.4559 -DE/DX = 0.0 ! ! A28 A(5,6,19) 109.9455 -DE/DX = 0.0 ! ! A29 A(5,6,20) 109.0763 -DE/DX = 0.0 ! ! A30 A(19,6,20) 106.4383 -DE/DX = 0.0 ! ! A31 A(3,7,8) 107.5778 -DE/DX = 0.0 ! ! A32 A(3,7,10) 100.0093 -DE/DX = 0.0 ! ! A33 A(3,7,21) 88.6205 -DE/DX = 0.0 ! ! A34 A(8,7,10) 107.0006 -DE/DX = 0.0 ! ! A35 A(8,7,21) 126.1489 -DE/DX = 0.0 ! ! A36 A(10,7,21) 120.5123 -DE/DX = 0.0 ! ! A37 A(4,8,7) 107.5764 -DE/DX = 0.0 ! ! A38 A(4,8,9) 100.0371 -DE/DX = 0.0 ! ! A39 A(4,8,22) 88.6226 -DE/DX = 0.0 ! ! A40 A(7,8,9) 106.9995 -DE/DX = 0.0 ! ! A41 A(7,8,22) 126.1446 -DE/DX = 0.0 ! ! A42 A(9,8,22) 120.5043 -DE/DX = 0.0 ! ! A43 A(8,9,12) 134.7641 -DE/DX = 0.0 ! ! A44 A(8,9,23) 109.0172 -DE/DX = 0.0 ! ! A45 A(12,9,23) 116.2165 -DE/DX = 0.0 ! ! A46 A(7,10,11) 134.7621 -DE/DX = 0.0 ! ! A47 A(7,10,23) 109.0175 -DE/DX = 0.0 ! ! A48 A(11,10,23) 116.2182 -DE/DX = 0.0 ! ! A49 A(9,23,10) 107.9622 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0009 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -170.3399 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) 170.3354 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) -0.0037 -DE/DX = 0.0 ! ! D5 D(2,1,3,6) -33.6807 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 65.876 -DE/DX = 0.0 ! ! D7 D(2,1,3,15) 169.2066 -DE/DX = 0.0 ! ! D8 D(13,1,3,6) 156.0239 -DE/DX = 0.0 ! ! D9 D(13,1,3,7) -104.4195 -DE/DX = 0.0 ! ! D10 D(13,1,3,15) -1.0888 -DE/DX = 0.0 ! ! D11 D(1,2,4,5) 33.6815 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -65.8878 -DE/DX = 0.0 ! ! D13 D(1,2,4,16) -169.2196 -DE/DX = 0.0 ! ! D14 D(14,2,4,5) -156.0203 -DE/DX = 0.0 ! ! D15 D(14,2,4,8) 104.4105 -DE/DX = 0.0 ! ! D16 D(14,2,4,16) 1.0787 -DE/DX = 0.0 ! ! D17 D(1,3,6,5) 32.215 -DE/DX = 0.0 ! ! D18 D(1,3,6,19) 155.9727 -DE/DX = 0.0 ! ! D19 D(1,3,6,20) -88.5067 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) -68.435 -DE/DX = 0.0 ! ! D21 D(7,3,6,19) 55.3227 -DE/DX = 0.0 ! ! D22 D(7,3,6,20) 170.8432 -DE/DX = 0.0 ! ! D23 D(15,3,6,5) -169.8515 -DE/DX = 0.0 ! ! D24 D(15,3,6,19) -46.0938 -DE/DX = 0.0 ! ! D25 D(15,3,6,20) 69.4268 -DE/DX = 0.0 ! ! D26 D(1,3,7,8) -57.5037 -DE/DX = 0.0 ! ! D27 D(1,3,7,10) 54.0489 -DE/DX = 0.0 ! ! D28 D(1,3,7,21) 174.8107 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) 63.432 -DE/DX = 0.0 ! ! D30 D(6,3,7,10) 174.9845 -DE/DX = 0.0 ! ! D31 D(6,3,7,21) -64.2537 -DE/DX = 0.0 ! ! D32 D(15,3,7,8) -179.1562 -DE/DX = 0.0 ! ! D33 D(15,3,7,10) -67.6036 -DE/DX = 0.0 ! ! D34 D(15,3,7,21) 53.1581 -DE/DX = 0.0 ! ! D35 D(2,4,5,6) -32.2157 -DE/DX = 0.0 ! ! D36 D(2,4,5,17) 88.5069 -DE/DX = 0.0 ! ! D37 D(2,4,5,18) -155.9729 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) 68.4362 -DE/DX = 0.0 ! ! D39 D(8,4,5,17) -170.8412 -DE/DX = 0.0 ! ! D40 D(8,4,5,18) -55.321 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 169.8627 -DE/DX = 0.0 ! ! D42 D(16,4,5,17) -69.4147 -DE/DX = 0.0 ! ! D43 D(16,4,5,18) 46.1055 -DE/DX = 0.0 ! ! D44 D(2,4,8,7) 57.5474 -DE/DX = 0.0 ! ! D45 D(2,4,8,9) -54.015 -DE/DX = 0.0 ! ! D46 D(2,4,8,22) -174.7712 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) -63.389 -DE/DX = 0.0 ! ! D48 D(5,4,8,9) -174.9514 -DE/DX = 0.0 ! ! D49 D(5,4,8,22) 64.2925 -DE/DX = 0.0 ! ! D50 D(16,4,8,7) 179.201 -DE/DX = 0.0 ! ! D51 D(16,4,8,9) 67.6387 -DE/DX = 0.0 ! ! D52 D(16,4,8,22) -53.1175 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) 0.0002 -DE/DX = 0.0 ! ! D54 D(4,5,6,19) -123.8336 -DE/DX = 0.0 ! ! D55 D(4,5,6,20) 119.8053 -DE/DX = 0.0 ! ! D56 D(17,5,6,3) -119.8039 -DE/DX = 0.0 ! ! D57 D(17,5,6,19) 116.3623 -DE/DX = 0.0 ! ! D58 D(17,5,6,20) 0.0012 -DE/DX = 0.0 ! ! D59 D(18,5,6,3) 123.8322 -DE/DX = 0.0 ! ! D60 D(18,5,6,19) -0.0016 -DE/DX = 0.0 ! ! D61 D(18,5,6,20) -116.3628 -DE/DX = 0.0 ! ! D62 D(3,7,8,4) -0.0239 -DE/DX = 0.0 ! ! D63 D(3,7,8,9) 106.7153 -DE/DX = 0.0 ! ! D64 D(3,7,8,22) -101.5692 -DE/DX = 0.0 ! ! D65 D(10,7,8,4) -106.7328 -DE/DX = 0.0 ! ! D66 D(10,7,8,9) 0.0064 -DE/DX = 0.0 ! ! D67 D(10,7,8,22) 151.7219 -DE/DX = 0.0 ! ! D68 D(21,7,8,4) 101.5217 -DE/DX = 0.0 ! ! D69 D(21,7,8,9) -151.7391 -DE/DX = 0.0 ! ! D70 D(21,7,8,22) -0.0236 -DE/DX = 0.0 ! ! D71 D(3,7,10,11) 68.8995 -DE/DX = 0.0 ! ! D72 D(3,7,10,23) -111.6797 -DE/DX = 0.0 ! ! D73 D(8,7,10,11) -179.0983 -DE/DX = 0.0 ! ! D74 D(8,7,10,23) 0.3225 -DE/DX = 0.0 ! ! D75 D(21,7,10,11) -25.4384 -DE/DX = 0.0 ! ! D76 D(21,7,10,23) 153.9824 -DE/DX = 0.0 ! ! D77 D(4,8,9,12) -68.8974 -DE/DX = 0.0 ! ! D78 D(4,8,9,23) 111.6782 -DE/DX = 0.0 ! ! D79 D(7,8,9,12) 179.0911 -DE/DX = 0.0 ! ! D80 D(7,8,9,23) -0.3334 -DE/DX = 0.0 ! ! D81 D(22,8,9,12) 25.458 -DE/DX = 0.0 ! ! D82 D(22,8,9,23) -153.9664 -DE/DX = 0.0 ! ! D83 D(8,9,23,10) 0.5353 -DE/DX = 0.0 ! ! D84 D(12,9,23,10) -179.0092 -DE/DX = 0.0 ! ! D85 D(7,10,23,9) -0.5313 -DE/DX = 0.0 ! ! D86 D(11,10,23,9) 179.0103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RAM1|ZDO|C10H10O3|YQ711|04-Dec-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||[N o Title]||0,1|C,1.126788554,-0.2567354271,-1.1607116705|C,0.1305403034 ,-1.2364208609,-1.1655547909|C,0.7765593428,1.036941835,-0.7808967711| C,-1.1589475913,-0.8663300087,-0.7902725027|C,-1.6640109652,0.49860846 06,-1.1120928566|C,-0.578086509,1.5664497482,-1.1068299543|C,0.3020610 501,0.5777288677,1.2783096823|C,-0.7019046035,-0.4101432139,1.27336822 89|C,-0.05738706,-1.6880086177,1.6850738236|C,1.5672996718,-0.08937992 15,1.6929061581|O,2.7155033639,0.2826104894,1.8746576937|O,-0.44874237 63,-2.8309043168,1.8594293599|H,2.1825928085,-0.5371073097,-1.29509224 38|H,0.3938112059,-2.2961129396,-1.3038454693|H,1.561812478,1.78773753 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 17:14:12 2013.