Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4052. 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 14-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60048 -0.70416 1.45245 C -0.9908 -1.35673 0.29086 C -0.99051 1.35667 0.29108 C -0.60037 0.70379 1.45258 H -0.13874 -1.24968 2.27014 H -0.8365 -2.43011 0.18863 H -0.83614 2.43007 0.18919 H -0.1386 1.2491 2.2704 C -2.08115 -0.77113 -0.57434 H -3.05479 -1.1367 -0.18275 H -2.01855 -1.15677 -1.60872 C -2.08098 0.77144 -0.57424 H -3.05454 1.13714 -0.18255 H -2.01832 1.15722 -1.60856 C 0.62255 0.69981 -0.95561 C 2.40413 -0.00014 0.32805 C 0.62254 -0.69956 -0.95586 H 0.29535 1.41459 -1.68627 H 3.44963 -0.00012 -0.00462 H 2.23797 -0.00029 1.41326 H 0.2951 -1.41416 -1.68658 O 1.74922 -1.16428 -0.244 O 1.74936 1.16425 -0.24368 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1422 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1419 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.086 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0732 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0972 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0434 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8894 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1466 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.1261 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.0057 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.5271 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.5097 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 98.1061 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.2429 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.1226 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 120.0045 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.5332 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 115.5094 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 98.1079 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 95.2471 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0442 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.1469 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.8882 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 107.6468 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 111.0911 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 112.8101 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3382 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2104 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4157 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8091 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.6449 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 111.0934 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.208 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.417 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3399 calculate D2E/DX2 analytically ! ! A31 A(3,15,17) 107.8648 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 87.846 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 101.9304 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 131.7508 calculate D2E/DX2 analytically ! ! A35 A(17,15,23) 109.2164 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 111.5692 calculate D2E/DX2 analytically ! ! A37 A(19,16,20) 116.3555 calculate D2E/DX2 analytically ! ! A38 A(19,16,22) 108.0671 calculate D2E/DX2 analytically ! ! A39 A(19,16,23) 108.0647 calculate D2E/DX2 analytically ! ! A40 A(20,16,22) 108.7128 calculate D2E/DX2 analytically ! ! A41 A(20,16,23) 108.7139 calculate D2E/DX2 analytically ! ! A42 A(22,16,23) 106.4995 calculate D2E/DX2 analytically ! ! A43 A(2,17,15) 107.8591 calculate D2E/DX2 analytically ! ! A44 A(2,17,21) 87.8342 calculate D2E/DX2 analytically ! ! A45 A(2,17,22) 101.9261 calculate D2E/DX2 analytically ! ! A46 A(15,17,21) 131.7556 calculate D2E/DX2 analytically ! ! A47 A(15,17,22) 109.2183 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 111.5748 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 107.1304 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1287 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 169.0553 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -35.4269 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1027 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.021 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 155.5388 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.9317 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.004 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -169.1222 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.1148 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0034 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -86.841 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 158.3116 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) 33.7143 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 69.7588 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -45.0886 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -169.6858 calculate D2E/DX2 analytically ! ! D17 D(17,2,9,10) 171.3356 calculate D2E/DX2 analytically ! ! D18 D(17,2,9,11) 56.4882 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,12) -68.1091 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.258 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,21) 169.2713 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) 57.6723 calculate D2E/DX2 analytically ! ! D23 D(6,2,17,15) -179.2767 calculate D2E/DX2 analytically ! ! D24 D(6,2,17,21) 47.2525 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,22) -64.3465 calculate D2E/DX2 analytically ! ! D26 D(9,2,17,15) 63.9855 calculate D2E/DX2 analytically ! ! D27 D(9,2,17,21) -69.4852 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,22) 178.9158 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -169.0637 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.0298 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) 35.4319 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) -155.5342 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.106 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) 103.9279 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) -33.7128 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 86.8376 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -158.3127 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) 169.701 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -69.7486 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 45.101 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) 68.1201 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) -171.3295 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) -56.4799 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,17) 57.2588 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) -169.2694 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) -57.6735 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,17) 179.2758 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) -47.2524 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,23) 64.3436 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,17) -63.9856 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) 69.4862 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,23) -178.9178 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) -0.0017 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -119.6537 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 124.9673 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 119.6551 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0031 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -115.3759 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -124.9674 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 115.3806 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0016 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0009 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,21) 103.5559 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,22) -110.0146 calculate D2E/DX2 analytically ! ! D65 D(18,15,17,2) -103.5779 calculate D2E/DX2 analytically ! ! D66 D(18,15,17,21) -0.021 calculate D2E/DX2 analytically ! ! D67 D(18,15,17,22) 146.4084 calculate D2E/DX2 analytically ! ! D68 D(23,15,17,2) 110.0196 calculate D2E/DX2 analytically ! ! D69 D(23,15,17,21) -146.4236 calculate D2E/DX2 analytically ! ! D70 D(23,15,17,22) 0.0059 calculate D2E/DX2 analytically ! ! D71 D(3,15,23,16) 108.4048 calculate D2E/DX2 analytically ! ! D72 D(17,15,23,16) -5.5296 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,16) -159.1757 calculate D2E/DX2 analytically ! ! D74 D(19,16,22,17) -124.6385 calculate D2E/DX2 analytically ! ! D75 D(20,16,22,17) 108.2387 calculate D2E/DX2 analytically ! ! D76 D(23,16,22,17) -8.7381 calculate D2E/DX2 analytically ! ! D77 D(19,16,23,15) 124.6434 calculate D2E/DX2 analytically ! ! D78 D(20,16,23,15) -108.2347 calculate D2E/DX2 analytically ! ! D79 D(22,16,23,15) 8.7415 calculate D2E/DX2 analytically ! ! D80 D(2,17,22,16) -108.4064 calculate D2E/DX2 analytically ! ! D81 D(15,17,22,16) 5.5203 calculate D2E/DX2 analytically ! ! D82 D(21,17,22,16) 159.1875 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600477 -0.704157 1.452446 2 6 0 -0.990797 -1.356732 0.290862 3 6 0 -0.990513 1.356668 0.291078 4 6 0 -0.600370 0.703790 1.452577 5 1 0 -0.138736 -1.249681 2.270142 6 1 0 -0.836501 -2.430110 0.188633 7 1 0 -0.836138 2.430074 0.189189 8 1 0 -0.138596 1.249095 2.270400 9 6 0 -2.081152 -0.771125 -0.574340 10 1 0 -3.054790 -1.136698 -0.182753 11 1 0 -2.018547 -1.156766 -1.608719 12 6 0 -2.080981 0.771440 -0.574239 13 1 0 -3.054535 1.137135 -0.182545 14 1 0 -2.018320 1.157224 -1.608556 15 6 0 0.622546 0.699806 -0.955614 16 6 0 2.404126 -0.000135 0.328049 17 6 0 0.622540 -0.699559 -0.955855 18 1 0 0.295349 1.414594 -1.686272 19 1 0 3.449628 -0.000124 -0.004622 20 1 0 2.237971 -0.000286 1.413261 21 1 0 0.295095 -1.414156 -1.686580 22 8 0 1.749218 -1.164282 -0.243995 23 8 0 1.749356 1.164248 -0.243675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388338 0.000000 3 C 2.397479 2.713400 0.000000 4 C 1.407947 2.397450 1.388359 0.000000 5 H 1.086015 2.157549 3.381608 2.167387 0.000000 6 H 2.152172 1.089219 3.791293 3.387424 2.492583 7 H 3.387441 3.791326 1.089226 2.152160 4.284546 8 H 2.167389 3.381590 2.157557 1.086014 2.498776 9 C 2.510925 1.510094 2.542822 2.911440 3.477510 10 H 2.980708 2.129036 3.271487 3.476475 3.812195 11 H 3.403896 2.169024 3.314126 3.852847 4.311367 12 C 2.911483 2.542836 1.510095 2.510930 3.993463 13 H 3.476486 3.271468 2.129014 2.980661 4.496048 14 H 3.852889 3.314147 2.169049 3.403927 4.936631 15 C 3.043953 2.895846 2.141884 2.700912 3.845199 16 C 3.284441 3.656124 3.655934 3.284367 3.435002 17 C 2.701056 2.142204 2.895661 3.043919 3.359945 18 H 3.891421 3.639159 2.359388 3.340648 4.789572 19 H 4.361429 4.652426 4.652223 4.361354 4.428578 20 H 2.924681 3.677590 3.677462 2.924628 2.818505 21 H 3.340604 2.359469 3.638871 3.891254 3.983831 22 O 2.934398 2.798355 3.761332 3.447987 3.145242 23 O 3.448112 3.761583 2.798190 2.934366 3.963738 6 7 8 9 10 6 H 0.000000 7 H 4.860184 0.000000 8 H 4.284551 2.492532 0.000000 9 C 2.209868 3.518624 3.993414 0.000000 10 H 2.594542 4.216944 4.496015 1.111285 0.000000 11 H 2.499822 4.182820 4.936593 1.105703 1.762833 12 C 3.518611 2.209869 3.477497 1.542565 2.177741 13 H 4.216952 2.594448 3.812109 2.177713 2.273833 14 H 4.182768 2.499918 4.311392 2.189082 2.892968 15 C 3.637924 2.536170 3.359795 3.101450 4.182447 16 C 4.052885 4.052716 3.434929 4.639661 5.599327 17 C 2.536427 3.637784 3.845166 2.731415 3.783059 18 H 4.424715 2.414294 3.983836 3.414896 4.471364 19 H 4.930830 4.930640 4.428501 5.613248 6.605375 20 H 4.105623 4.105502 2.818459 4.816594 5.643759 21 H 2.414352 4.424511 4.789435 2.701318 3.682419 22 O 2.911259 4.448720 3.963636 3.864639 4.804478 23 O 4.448928 2.911094 3.145176 4.304393 5.327090 11 12 13 14 15 11 H 0.000000 12 C 2.189069 0.000000 13 H 2.892961 1.111290 0.000000 14 H 2.313990 1.105698 1.762854 0.000000 15 C 3.293748 2.731234 3.782832 2.758575 0.000000 16 C 4.964766 4.639573 5.599203 4.964670 2.304720 17 C 2.758733 3.101370 4.182384 3.293600 1.399365 18 H 3.460061 2.701335 3.682377 2.329237 1.073238 19 H 5.814799 5.613146 6.605237 5.814681 3.063769 20 H 5.346752 4.816541 5.643664 5.346702 2.951490 21 H 2.329217 3.414655 4.471155 3.459765 2.260613 22 O 4.007316 4.304243 5.326945 4.630957 2.291422 23 O 4.631149 3.864590 4.804356 4.007285 1.411476 16 17 18 19 20 16 C 0.000000 17 C 2.304702 0.000000 18 H 3.241279 2.260576 0.000000 19 H 1.097153 3.063736 3.844327 0.000000 20 H 1.097858 2.951493 3.922088 1.865075 0.000000 21 H 3.241326 1.073233 2.828750 3.844418 3.922093 22 O 1.453058 1.411423 3.293099 2.074598 2.083330 23 O 1.453059 2.291439 2.063467 2.074568 2.083344 21 22 23 21 H 0.000000 22 O 2.063483 0.000000 23 O 3.293177 2.328530 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.600477 -0.704157 1.452446 2 6 0 -0.990797 -1.356732 0.290862 3 6 0 -0.990513 1.356668 0.291078 4 6 0 -0.600370 0.703790 1.452577 5 1 0 -0.138736 -1.249681 2.270142 6 1 0 -0.836501 -2.430110 0.188633 7 1 0 -0.836138 2.430074 0.189189 8 1 0 -0.138596 1.249095 2.270400 9 6 0 -2.081152 -0.771125 -0.574340 10 1 0 -3.054790 -1.136698 -0.182753 11 1 0 -2.018547 -1.156766 -1.608719 12 6 0 -2.080981 0.771440 -0.574239 13 1 0 -3.054535 1.137135 -0.182545 14 1 0 -2.018320 1.157224 -1.608556 15 6 0 0.622546 0.699806 -0.955614 16 6 0 2.404126 -0.000135 0.328049 17 6 0 0.622540 -0.699559 -0.955855 18 1 0 0.295349 1.414594 -1.686272 19 1 0 3.449628 -0.000125 -0.004622 20 1 0 2.237971 -0.000286 1.413261 21 1 0 0.295095 -1.414156 -1.686580 22 8 0 1.749218 -1.164282 -0.243995 23 8 0 1.749356 1.164248 -0.243675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533810 1.0813804 0.9942281 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5974498742 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485119716 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 390 with 72 vectors. 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16392 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18713 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08231 -0.99340 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17116 0.17747 0.18603 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20491 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32776 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46753 0.47748 0.49763 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60444 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72660 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80106 0.81627 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88048 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90780 0.93821 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96256 0.98253 1.02984 Alpha virt. eigenvalues -- 1.06448 1.08623 1.12204 1.14494 1.14722 Alpha virt. eigenvalues -- 1.19653 1.22466 1.23171 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34487 1.37463 1.43124 1.44011 1.46357 Alpha virt. eigenvalues -- 1.47631 1.48043 1.54390 1.58069 1.63308 Alpha virt. eigenvalues -- 1.65285 1.65744 1.71053 1.72672 1.75628 Alpha virt. eigenvalues -- 1.76379 1.78707 1.85416 1.86718 1.89050 Alpha virt. eigenvalues -- 1.90424 1.93704 1.97109 1.98520 1.99433 Alpha virt. eigenvalues -- 2.01697 2.02782 2.02907 2.07052 2.09492 Alpha virt. eigenvalues -- 2.12023 2.15213 2.17237 2.19874 2.24157 Alpha virt. eigenvalues -- 2.24886 2.28816 2.29745 2.31930 2.32807 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44796 2.45851 Alpha virt. eigenvalues -- 2.46220 2.51502 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69545 2.70088 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83974 2.85333 2.86960 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01601 4.11846 4.15136 Alpha virt. eigenvalues -- 4.24721 4.28717 4.38997 4.42128 4.46472 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882552 0.528009 -0.040472 0.551381 0.368951 -0.036892 2 C 0.528009 5.034190 -0.023545 -0.040482 -0.050521 0.361982 3 C -0.040472 -0.023545 5.034216 0.527973 0.005937 0.000278 4 C 0.551381 -0.040482 0.527973 4.882653 -0.050672 0.006847 5 H 0.368951 -0.050521 0.005937 -0.050672 0.612717 -0.007364 6 H -0.036892 0.361982 0.000278 0.006847 -0.007364 0.607345 7 H 0.006847 0.000279 0.361981 -0.036891 -0.000140 -0.000004 8 H -0.050668 0.005937 -0.050519 0.368952 -0.007235 -0.000140 9 C -0.024937 0.365913 -0.038503 -0.029304 0.005177 -0.051170 10 H -0.006290 -0.033026 0.002073 0.002365 -0.000024 -0.000897 11 H 0.004049 -0.039162 0.002019 0.000771 -0.000175 -0.001366 12 C -0.029302 -0.038509 0.365887 -0.024935 -0.000132 0.005493 13 H 0.002365 0.002072 -0.033020 -0.006289 0.000005 -0.000119 14 H 0.000771 0.002020 -0.039164 0.004050 0.000015 -0.000179 15 C -0.036072 -0.012638 0.159115 -0.021723 0.000524 0.001637 16 C -0.000107 0.000365 0.000365 -0.000105 -0.000234 -0.000118 17 C -0.021696 0.159080 -0.012648 -0.036092 0.000658 -0.014487 18 H 0.001386 0.002269 -0.034852 0.000171 0.000013 -0.000062 19 H 0.000461 -0.000134 -0.000134 0.000462 -0.000005 0.000001 20 H -0.000761 0.001402 0.001403 -0.000764 0.001127 -0.000006 21 H 0.000168 -0.034838 0.002269 0.001387 -0.000176 -0.000544 22 O 0.003097 -0.032959 -0.000167 0.002956 0.000094 0.001668 23 O 0.002951 -0.000166 -0.032968 0.003098 -0.000046 -0.000020 7 8 9 10 11 12 1 C 0.006847 -0.050668 -0.024937 -0.006290 0.004049 -0.029302 2 C 0.000279 0.005937 0.365913 -0.033026 -0.039162 -0.038509 3 C 0.361981 -0.050519 -0.038503 0.002073 0.002019 0.365887 4 C -0.036891 0.368952 -0.029304 0.002365 0.000771 -0.024935 5 H -0.000140 -0.007235 0.005177 -0.000024 -0.000175 -0.000132 6 H -0.000004 -0.000140 -0.051170 -0.000897 -0.001366 0.005493 7 H 0.607343 -0.007365 0.005493 -0.000119 -0.000179 -0.051167 8 H -0.007365 0.612710 -0.000131 0.000005 0.000015 0.005177 9 C 0.005493 -0.000131 5.086038 0.363293 0.359013 0.334345 10 H -0.000119 0.000005 0.363293 0.608931 -0.042688 -0.035439 11 H -0.000179 0.000015 0.359013 -0.042688 0.627285 -0.030677 12 C -0.051167 0.005177 0.334345 -0.035439 -0.030677 5.086093 13 H -0.000899 -0.000024 -0.035435 -0.011027 0.004905 0.363284 14 H -0.001364 -0.000175 -0.030678 0.004905 -0.012257 0.359013 15 C -0.014494 0.000657 -0.012977 0.000493 0.000641 -0.025157 16 C -0.000118 -0.000234 -0.000034 0.000001 -0.000011 -0.000034 17 C 0.001639 0.000524 -0.025129 0.002909 -0.006429 -0.012984 18 H -0.000546 -0.000176 0.000142 0.000025 -0.000586 -0.002550 19 H 0.000001 -0.000005 0.000005 0.000000 0.000000 0.000005 20 H -0.000006 0.001126 -0.000039 0.000002 -0.000003 -0.000039 21 H -0.000062 0.000013 -0.002549 -0.000344 0.008630 0.000142 22 O -0.000020 -0.000046 0.000865 -0.000042 0.000186 0.000257 23 O 0.001669 0.000095 0.000257 -0.000001 -0.000005 0.000866 13 14 15 16 17 18 1 C 0.002365 0.000771 -0.036072 -0.000107 -0.021696 0.001386 2 C 0.002072 0.002020 -0.012638 0.000365 0.159080 0.002269 3 C -0.033020 -0.039164 0.159115 0.000365 -0.012648 -0.034852 4 C -0.006289 0.004050 -0.021723 -0.000105 -0.036092 0.000171 5 H 0.000005 0.000015 0.000524 -0.000234 0.000658 0.000013 6 H -0.000119 -0.000179 0.001637 -0.000118 -0.014487 -0.000062 7 H -0.000899 -0.001364 -0.014494 -0.000118 0.001639 -0.000546 8 H -0.000024 -0.000175 0.000657 -0.000234 0.000524 -0.000176 9 C -0.035435 -0.030678 -0.012977 -0.000034 -0.025129 0.000142 10 H -0.011027 0.004905 0.000493 0.000001 0.002909 0.000025 11 H 0.004905 -0.012257 0.000641 -0.000011 -0.006429 -0.000586 12 C 0.363284 0.359013 -0.025157 -0.000034 -0.012984 -0.002550 13 H 0.608927 -0.042683 0.002910 0.000001 0.000493 -0.000344 14 H -0.042683 0.627275 -0.006428 -0.000011 0.000641 0.008632 15 C 0.002910 -0.006428 4.932034 -0.053345 0.471501 0.367981 16 C 0.000001 -0.000011 -0.053345 4.669255 -0.053341 0.005552 17 C 0.000493 0.000641 0.471501 -0.053341 4.931979 -0.040670 18 H -0.000344 0.008632 0.367981 0.005552 -0.040670 0.562685 19 H 0.000000 0.000000 0.004159 0.355658 0.004157 0.000066 20 H 0.000002 -0.000003 0.003748 0.361535 0.003751 -0.000345 21 H 0.000025 -0.000586 -0.040674 0.005552 0.367983 -0.001619 22 O -0.000001 -0.000005 -0.036307 0.250637 0.226607 0.002058 23 O -0.000042 0.000187 0.226595 0.250642 -0.036303 -0.034812 19 20 21 22 23 1 C 0.000461 -0.000761 0.000168 0.003097 0.002951 2 C -0.000134 0.001402 -0.034838 -0.032959 -0.000166 3 C -0.000134 0.001403 0.002269 -0.000167 -0.032968 4 C 0.000462 -0.000764 0.001387 0.002956 0.003098 5 H -0.000005 0.001127 -0.000176 0.000094 -0.000046 6 H 0.000001 -0.000006 -0.000544 0.001668 -0.000020 7 H 0.000001 -0.000006 -0.000062 -0.000020 0.001669 8 H -0.000005 0.001126 0.000013 -0.000046 0.000095 9 C 0.000005 -0.000039 -0.002549 0.000865 0.000257 10 H 0.000000 0.000002 -0.000344 -0.000042 -0.000001 11 H 0.000000 -0.000003 0.008630 0.000186 -0.000005 12 C 0.000005 -0.000039 0.000142 0.000257 0.000866 13 H 0.000000 0.000002 0.000025 -0.000001 -0.000042 14 H 0.000000 -0.000003 -0.000586 -0.000005 0.000187 15 C 0.004159 0.003748 -0.040674 -0.036307 0.226595 16 C 0.355658 0.361535 0.005552 0.250637 0.250642 17 C 0.004157 0.003751 0.367983 0.226607 -0.036303 18 H 0.000066 -0.000345 -0.001619 0.002058 -0.034812 19 H 0.620104 -0.059680 0.000066 -0.037547 -0.037551 20 H -0.059680 0.626074 -0.000345 -0.044656 -0.044654 21 H 0.000066 -0.000345 0.562666 -0.034811 0.002058 22 O -0.037547 -0.044656 -0.034811 8.234560 -0.040869 23 O -0.037551 -0.044654 0.002058 -0.040869 8.234605 Mulliken charges: 1 1 C -0.105792 2 C -0.157536 3 C -0.157525 4 C -0.105809 5 H 0.121506 6 H 0.128116 7 H 0.128122 8 H 0.121505 9 C -0.269654 10 H 0.144893 11 H 0.126023 12 C -0.269639 13 H 0.144891 14 H 0.126026 15 C 0.087821 16 C 0.208127 17 C 0.087858 18 H 0.165583 19 H 0.149908 20 H 0.151129 21 H 0.165587 22 O -0.495556 23 O -0.495585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015714 2 C -0.029420 3 C -0.029403 4 C 0.015697 9 C 0.001262 12 C 0.001278 15 C 0.253404 16 C 0.509164 17 C 0.253446 22 O -0.495556 23 O -0.495585 APT charges: 1 1 C -0.497405 2 C -0.482140 3 C -0.482171 4 C -0.497461 5 H 0.489225 6 H 0.466517 7 H 0.466530 8 H 0.489225 9 C -0.945925 10 H 0.558208 11 H 0.407746 12 C -0.945898 13 H 0.558179 14 H 0.407752 15 C -0.353789 16 C -0.524197 17 C -0.353730 18 H 0.483216 19 H 0.634342 20 H 0.304502 21 H 0.483182 22 O -0.332936 23 O -0.332973 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008180 2 C -0.015623 3 C -0.015641 4 C -0.008236 9 C 0.020030 12 C 0.020033 15 C 0.129427 16 C 0.414647 17 C 0.129453 22 O -0.332936 23 O -0.332973 Electronic spatial extent (au): = 1410.9482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4378 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6240 YY= -66.2820 ZZ= -62.7810 XY= -0.0009 XZ= 3.8731 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0617 YY= -1.7196 ZZ= 1.7813 XY= -0.0009 XZ= 3.8731 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3746 YYY= 0.0014 ZZZ= -3.1473 XYY= -4.3882 XXY= -0.0024 XXZ= 2.2995 XZZ= 9.8012 YZZ= -0.0010 YYZ= -2.9591 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7626 YYYY= -455.1811 ZZZZ= -374.1936 XXXY= -0.0085 XXXZ= 9.5881 YYYX= 0.0009 YYYZ= -0.0003 ZZZX= 10.5886 ZZZY= 0.0019 XXYY= -266.3925 XXZZ= -239.5986 YYZZ= -133.3006 XXYZ= -0.0007 YYXZ= 2.6222 ZZXY= 0.0002 N-N= 6.585974498742D+02 E-N=-2.482263851783D+03 KE= 4.957891014234D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.815 0.004 173.592 -16.430 0.004 165.679 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 -0.004967777 0.015253140 0.013700866 2 6 0.011013949 0.001658628 -0.018255867 3 6 0.011022320 -0.001655196 -0.018250323 4 6 -0.004976321 -0.015247755 0.013704462 5 1 0.001478470 -0.000388124 -0.000140918 6 1 -0.001647723 -0.000157468 0.003612978 7 1 -0.001647854 0.000152403 0.003609844 8 1 0.001479290 0.000387352 -0.000141514 9 6 -0.014039038 -0.008922167 -0.000126387 10 1 0.005672187 0.002518145 -0.003743726 11 1 0.000764114 -0.000221082 0.004957144 12 6 -0.014051995 0.008920104 -0.000108590 13 1 0.005673896 -0.002516585 -0.003749012 14 1 0.000765531 0.000221195 0.004955805 15 6 0.004295924 0.014629040 0.020467714 16 6 -0.022874225 0.000012104 -0.021276757 17 6 0.004282910 -0.014625414 0.020464427 18 1 0.000359901 -0.003916404 -0.011772802 19 1 0.000568101 -0.000004185 0.007632397 20 1 0.008496706 -0.000000808 -0.002827486 21 1 0.000366106 0.003917713 -0.011773461 22 8 0.003990511 0.018074253 -0.000465888 23 8 0.003975016 -0.018088888 -0.000472904 ------------------------------------------------------------------- Cartesian Forces: Max 0.022874225 RMS 0.009295197 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015475919 RMS 0.003590672 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 --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04644 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07277 0.07505 Eigenvalues --- 0.07650 0.07882 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12701 0.14579 0.18653 0.19122 Eigenvalues --- 0.23563 0.25504 0.25895 0.26152 0.28654 Eigenvalues --- 0.29815 0.29994 0.30413 0.31513 0.31909 Eigenvalues --- 0.32176 0.32740 0.33970 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37419 0.38794 0.39131 Eigenvalues --- 0.41545 0.41727 0.43885 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.55193 0.55181 0.18633 -0.18632 -0.14235 D82 R17 D31 D2 D32 1 0.14233 -0.13195 -0.12185 0.12183 -0.12041 RFO step: Lambda0=4.217624820D-03 Lambda=-1.19659491D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03928799 RMS(Int)= 0.00049608 Iteration 2 RMS(Cart)= 0.00048808 RMS(Int)= 0.00016073 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 0.01192 0.00000 -0.00451 -0.00465 2.61893 R2 2.66063 -0.01157 0.00000 0.00280 0.00251 2.66314 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R5 2.85366 0.00361 0.00000 0.00564 0.00560 2.85926 R6 4.04818 0.00083 0.00000 0.18354 0.18366 4.23184 R7 2.62362 0.01191 0.00000 -0.00453 -0.00467 2.61895 R8 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R9 2.85367 0.00361 0.00000 0.00565 0.00560 2.85927 R10 4.04757 0.00083 0.00000 0.18366 0.18378 4.23136 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.10002 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R13 2.08948 -0.00452 0.00000 -0.01018 -0.01018 2.07930 R14 2.91503 0.00338 0.00000 0.01878 0.01866 2.93368 R15 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R16 2.08947 -0.00452 0.00000 -0.01017 -0.01017 2.07929 R17 2.64442 0.00246 0.00000 -0.02294 -0.02278 2.62163 R18 2.02813 0.00530 0.00000 0.00886 0.00886 2.03699 R19 2.66730 -0.00893 0.00000 -0.03079 -0.03087 2.63643 R20 2.07332 -0.00177 0.00000 0.00232 0.00232 2.07563 R21 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R22 2.74588 -0.01547 0.00000 -0.04367 -0.04347 2.70241 R23 2.74588 -0.01548 0.00000 -0.04369 -0.04348 2.70240 R24 2.02812 0.00530 0.00000 0.00887 0.00887 2.03698 R25 2.66720 -0.00892 0.00000 -0.03073 -0.03082 2.63639 A1 2.06025 -0.00030 0.00000 0.00496 0.00481 2.06505 A2 2.10992 -0.00011 0.00000 -0.00752 -0.00760 2.10232 A3 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A4 2.09660 -0.00077 0.00000 -0.00756 -0.00770 2.08889 A5 2.09449 0.00006 0.00000 0.00586 0.00601 2.10050 A6 1.70217 0.00253 0.00000 0.00324 0.00325 1.70542 A7 2.01602 -0.00078 0.00000 0.00429 0.00428 2.02030 A8 1.71227 0.00002 0.00000 0.00310 0.00328 1.71556 A9 1.66230 0.00101 0.00000 -0.01267 -0.01283 1.64947 A10 2.09653 -0.00077 0.00000 -0.00753 -0.00768 2.08886 A11 2.09447 0.00006 0.00000 0.00586 0.00601 2.10049 A12 1.70228 0.00253 0.00000 0.00322 0.00324 1.70551 A13 2.01602 -0.00078 0.00000 0.00428 0.00427 2.02029 A14 1.71231 0.00002 0.00000 0.00307 0.00326 1.71556 A15 1.66237 0.00101 0.00000 -0.01268 -0.01285 1.64953 A16 2.06026 -0.00030 0.00000 0.00495 0.00479 2.06505 A17 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09469 A18 2.10990 -0.00011 0.00000 -0.00750 -0.00758 2.10232 A19 1.87879 0.00169 0.00000 0.00316 0.00322 1.88201 A20 1.93891 -0.00148 0.00000 -0.00832 -0.00825 1.93066 A21 1.96891 -0.00151 0.00000 -0.00032 -0.00052 1.96839 A22 1.83850 -0.00054 0.00000 -0.00055 -0.00057 1.83792 A23 1.90608 0.00023 0.00000 -0.00332 -0.00318 1.90290 A24 1.92712 0.00171 0.00000 0.00919 0.00917 1.93629 A25 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A26 1.87876 0.00169 0.00000 0.00318 0.00324 1.88199 A27 1.93895 -0.00148 0.00000 -0.00834 -0.00827 1.93068 A28 1.90604 0.00023 0.00000 -0.00330 -0.00316 1.90288 A29 1.92714 0.00171 0.00000 0.00917 0.00916 1.93630 A30 1.83853 -0.00054 0.00000 -0.00056 -0.00059 1.83794 A31 1.88260 -0.00061 0.00000 -0.00885 -0.00864 1.87396 A32 1.53320 0.00226 0.00000 0.00131 0.00048 1.53368 A33 1.77902 0.00557 0.00000 0.01666 0.01657 1.79560 A34 2.29948 -0.00319 0.00000 -0.03812 -0.03821 2.26128 A35 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90474 A36 1.94725 0.00303 0.00000 0.03839 0.03852 1.98577 A37 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A38 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A39 1.88608 0.00077 0.00000 0.01882 0.01843 1.90451 A40 1.89740 0.00171 0.00000 0.01534 0.01504 1.91244 A41 1.89741 0.00171 0.00000 0.01535 0.01504 1.91245 A42 1.85877 0.00363 0.00000 0.01213 0.01204 1.87081 A43 1.88250 -0.00061 0.00000 -0.00885 -0.00863 1.87387 A44 1.53300 0.00226 0.00000 0.00137 0.00054 1.53353 A45 1.77895 0.00557 0.00000 0.01669 0.01660 1.79555 A46 2.29957 -0.00319 0.00000 -0.03814 -0.03822 2.26135 A47 1.90622 -0.00306 0.00000 -0.00136 -0.00144 1.90477 A48 1.94735 0.00302 0.00000 0.03835 0.03848 1.98583 A49 1.86978 0.00120 0.00000 -0.00281 -0.00282 1.86696 A50 1.86975 0.00120 0.00000 -0.00278 -0.00279 1.86696 D1 2.95057 0.00061 0.00000 0.01019 0.01014 2.96071 D2 -0.61832 -0.00355 0.00000 0.01813 0.01810 -0.60022 D3 1.13626 -0.00079 0.00000 0.00658 0.00638 1.14264 D4 0.00037 0.00214 0.00000 0.03810 0.03810 0.03847 D5 2.71466 -0.00202 0.00000 0.04605 0.04606 2.76072 D6 -1.81395 0.00074 0.00000 0.03450 0.03434 -1.77961 D7 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D8 -2.95174 0.00155 0.00000 0.02834 0.02847 -2.92327 D9 2.95161 -0.00154 0.00000 -0.02831 -0.02844 2.92317 D10 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D11 -1.51566 0.00251 0.00000 -0.01666 -0.01667 -1.53233 D12 2.76306 0.00298 0.00000 -0.01342 -0.01346 2.74960 D13 0.58843 0.00301 0.00000 -0.01887 -0.01879 0.56963 D14 1.21752 -0.00147 0.00000 -0.01190 -0.01187 1.20565 D15 -0.78694 -0.00100 0.00000 -0.00865 -0.00865 -0.79560 D16 -2.96158 -0.00097 0.00000 -0.01411 -0.01399 -2.97556 D17 2.99037 -0.00109 0.00000 -0.01401 -0.01389 2.97648 D18 0.98590 -0.00062 0.00000 -0.01076 -0.01068 0.97523 D19 -1.18873 -0.00059 0.00000 -0.01621 -0.01601 -1.20474 D20 -0.99934 0.00063 0.00000 0.00380 0.00369 -0.99565 D21 2.95434 0.00331 0.00000 0.04670 0.04665 3.00099 D22 1.00657 -0.00050 0.00000 0.00646 0.00622 1.01279 D23 -3.12897 0.00079 0.00000 0.01009 0.01007 -3.11890 D24 0.82471 0.00347 0.00000 0.05299 0.05303 0.87774 D25 -1.12306 -0.00034 0.00000 0.01274 0.01260 -1.11046 D26 1.11676 0.00138 0.00000 0.00775 0.00776 1.12452 D27 -1.21275 0.00406 0.00000 0.05065 0.05072 -1.16203 D28 3.12267 0.00025 0.00000 0.01041 0.01029 3.13296 D29 -2.95072 -0.00061 0.00000 -0.01013 -0.01008 -2.96080 D30 -0.00052 -0.00214 0.00000 -0.03807 -0.03806 -0.03858 D31 0.61840 0.00355 0.00000 -0.01813 -0.01810 0.60030 D32 -2.71458 0.00202 0.00000 -0.04607 -0.04608 -2.76066 D33 -1.13631 0.00079 0.00000 -0.00656 -0.00635 -1.14267 D34 1.81388 -0.00074 0.00000 -0.03449 -0.03433 1.77955 D35 -0.58840 -0.00301 0.00000 0.01884 0.01876 -0.56964 D36 1.51560 -0.00251 0.00000 0.01668 0.01669 1.53230 D37 -2.76308 -0.00298 0.00000 0.01342 0.01346 -2.74962 D38 2.96184 0.00097 0.00000 0.01401 0.01389 2.97573 D39 -1.21734 0.00147 0.00000 0.01186 0.01183 -1.20552 D40 0.78716 0.00100 0.00000 0.00859 0.00859 0.79575 D41 1.18892 0.00059 0.00000 0.01616 0.01596 1.20488 D42 -2.99026 0.00109 0.00000 0.01400 0.01389 -2.97638 D43 -0.98576 0.00062 0.00000 0.01074 0.01065 -0.97511 D44 0.99935 -0.00063 0.00000 -0.00379 -0.00369 0.99567 D45 -2.95431 -0.00331 0.00000 -0.04671 -0.04666 -3.00097 D46 -1.00659 0.00050 0.00000 -0.00644 -0.00620 -1.01279 D47 3.12895 -0.00079 0.00000 -0.01006 -0.01005 3.11890 D48 -0.82471 -0.00347 0.00000 -0.05298 -0.05302 -0.87773 D49 1.12301 0.00034 0.00000 -0.01271 -0.01256 1.11044 D50 -1.11676 -0.00138 0.00000 -0.00775 -0.00775 -1.12451 D51 1.21276 -0.00406 0.00000 -0.05066 -0.05073 1.16204 D52 -3.12271 -0.00025 0.00000 -0.01039 -0.01027 -3.13297 D53 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D54 -2.08835 -0.00132 0.00000 -0.00154 -0.00158 -2.08993 D55 2.18109 -0.00176 0.00000 -0.00412 -0.00419 2.17690 D56 2.08838 0.00132 0.00000 0.00153 0.00157 2.08994 D57 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D58 -2.01369 -0.00044 0.00000 -0.00261 -0.00264 -2.01633 D59 -2.18109 0.00176 0.00000 0.00411 0.00419 -2.17691 D60 2.01377 0.00044 0.00000 0.00256 0.00259 2.01636 D61 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D62 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D63 1.80739 0.00092 0.00000 -0.02767 -0.02734 1.78005 D64 -1.92012 -0.00471 0.00000 -0.01437 -0.01432 -1.93443 D65 -1.80778 -0.00092 0.00000 0.02778 0.02745 -1.78033 D66 -0.00037 0.00000 0.00000 0.00010 0.00010 -0.00027 D67 2.55531 -0.00563 0.00000 0.01341 0.01313 2.56844 D68 1.92020 0.00472 0.00000 0.01434 0.01429 1.93449 D69 -2.55557 0.00564 0.00000 -0.01334 -0.01306 -2.56863 D70 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D71 1.89202 0.00059 0.00000 0.01090 0.01098 1.90300 D72 -0.09651 -0.00019 0.00000 0.01349 0.01339 -0.08312 D73 -2.77814 0.00602 0.00000 0.02784 0.02793 -2.75021 D74 -2.17535 -0.00393 0.00000 -0.01705 -0.01732 -2.19267 D75 1.88912 0.00396 0.00000 0.05222 0.05244 1.94156 D76 -0.15251 -0.00084 0.00000 0.02007 0.02008 -0.13243 D77 2.17544 0.00393 0.00000 0.01701 0.01729 2.19272 D78 -1.88905 -0.00396 0.00000 -0.05223 -0.05245 -1.94150 D79 0.15257 0.00084 0.00000 -0.02009 -0.02009 0.13247 D80 -1.89205 -0.00059 0.00000 -0.01087 -0.01095 -1.90300 D81 0.09635 0.00019 0.00000 -0.01344 -0.01335 0.08300 D82 2.77835 -0.00602 0.00000 -0.02787 -0.02797 2.75038 Item Value Threshold Converged? Maximum Force 0.015476 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190749 0.001800 NO RMS Displacement 0.039244 0.001200 NO Predicted change in Energy=-4.002466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656851 -0.704806 1.485569 2 6 0 -1.032423 -1.362089 0.324714 3 6 0 -1.032167 1.362042 0.324960 4 6 0 -0.656755 0.704467 1.485716 5 1 0 -0.180052 -1.248710 2.297029 6 1 0 -0.880833 -2.437024 0.240564 7 1 0 -0.880485 2.436990 0.241107 8 1 0 -0.179911 1.248140 2.297304 9 6 0 -2.098553 -0.776059 -0.574884 10 1 0 -3.076992 -1.135297 -0.216934 11 1 0 -2.001330 -1.169251 -1.597940 12 6 0 -2.098403 0.776379 -0.574755 13 1 0 -3.076768 1.135732 -0.216720 14 1 0 -2.001112 1.169728 -1.597743 15 6 0 0.672456 0.693766 -0.963995 16 6 0 2.441850 -0.000136 0.278489 17 6 0 0.672441 -0.693542 -0.964224 18 1 0 0.320106 1.380437 -1.716500 19 1 0 3.493641 -0.000134 -0.038005 20 1 0 2.338911 -0.000294 1.370476 21 1 0 0.319897 -1.380011 -1.716816 22 8 0 1.789300 -1.150994 -0.264431 23 8 0 1.789408 1.150927 -0.264110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385878 0.000000 3 C 2.399945 2.724131 0.000000 4 C 1.409273 2.399939 1.385890 0.000000 5 H 1.087031 2.151608 3.381003 2.168035 0.000000 6 H 2.144944 1.088828 3.803016 3.386677 2.476335 7 H 3.386677 3.803035 1.088831 2.144934 4.278062 8 H 2.168037 3.381003 2.151616 1.087031 2.496851 9 C 2.515760 1.513057 2.553111 2.918358 3.485962 10 H 2.990136 2.127223 3.272867 3.484436 3.837334 11 H 3.395786 2.161612 3.323292 3.850667 4.300483 12 C 2.918375 2.553116 1.513059 2.515763 4.003524 13 H 3.484446 3.272859 2.127211 2.990107 4.516134 14 H 3.850679 3.323296 2.161626 3.395804 4.932987 15 C 3.118241 2.965456 2.239138 2.787113 3.890278 16 C 3.399345 3.731973 3.731820 3.399296 3.536638 17 C 2.787226 2.239393 2.965318 3.118236 3.416245 18 H 3.944101 3.676594 2.448783 3.415462 4.824002 19 H 4.477101 4.740438 4.740275 4.477050 4.528504 20 H 3.079639 3.783385 3.783283 3.079607 2.960104 21 H 3.415436 2.448864 3.676381 3.943996 4.046991 22 O 3.040598 2.890290 3.824056 3.533968 3.232487 23 O 3.534022 3.824225 2.890132 3.040548 4.024484 6 7 8 9 10 6 H 0.000000 7 H 4.874014 0.000000 8 H 4.278073 2.476311 0.000000 9 C 2.215085 3.531744 4.003503 0.000000 10 H 2.593629 4.218492 4.516109 1.102053 0.000000 11 H 2.498571 4.200400 4.932978 1.100316 1.750823 12 C 3.531739 2.215081 3.485957 1.552438 2.177194 13 H 4.218510 2.593556 3.837282 2.177185 2.271029 14 H 4.200364 2.498625 4.300502 2.200415 2.894355 15 C 3.696690 2.627304 3.416128 3.160742 4.238152 16 C 4.120690 4.120545 3.536585 4.684609 5.656115 17 C 2.627528 3.696570 3.890270 2.799429 3.848615 18 H 4.454813 2.527835 4.046992 3.435648 4.485297 19 H 5.015183 5.015023 4.528448 5.671238 6.670369 20 H 4.192983 4.192892 2.960078 4.906865 5.756744 21 H 2.527917 4.454646 4.823914 2.741836 3.721341 22 O 3.006410 4.500772 4.024440 3.918209 4.866549 23 O 4.500920 3.006249 3.232416 4.350414 5.376885 11 12 13 14 15 11 H 0.000000 12 C 2.200411 0.000000 13 H 2.894354 1.102054 0.000000 14 H 2.338979 1.100315 1.750833 0.000000 15 C 3.319917 2.799285 3.848433 2.788574 0.000000 16 C 4.962828 4.684538 5.656020 4.962735 2.270687 17 C 2.788717 3.160685 4.238110 3.319791 1.387308 18 H 3.450222 2.741834 3.721286 2.333786 1.077929 19 H 5.830518 5.671158 6.670263 5.830410 3.049268 20 H 5.386617 4.906822 5.756676 5.386565 2.951025 21 H 2.333804 3.435476 4.485151 3.449990 2.234186 22 O 4.018389 4.350322 5.376803 4.640118 2.267128 23 O 4.640261 3.918146 4.866431 4.018330 1.395140 16 17 18 19 20 16 C 0.000000 17 C 2.270673 0.000000 18 H 3.223005 2.234155 0.000000 19 H 1.098378 3.049240 3.846381 0.000000 20 H 1.096828 2.951024 3.938453 1.821324 0.000000 21 H 3.223039 1.077925 2.760448 3.846442 3.938453 22 O 1.430055 1.395115 3.267289 2.068943 2.073428 23 O 1.430049 2.267122 2.078692 2.068931 2.073436 21 22 23 21 H 0.000000 22 O 2.078705 0.000000 23 O 3.267333 2.301921 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.700372 -0.704753 1.465513 2 6 0 -1.042440 -1.362089 0.294378 3 6 0 -1.042224 1.362042 0.294519 4 6 0 -0.700297 0.704520 1.465605 5 1 0 -0.247068 -1.248618 2.290355 6 1 0 -0.888481 -2.437025 0.214660 7 1 0 -0.888211 2.436989 0.215012 8 1 0 -0.246967 1.248233 2.290531 9 6 0 -2.082299 -0.776111 -0.635494 10 1 0 -3.070610 -1.135347 -0.305779 11 1 0 -1.955728 -1.169343 -1.655320 12 6 0 -2.082173 0.776328 -0.635425 13 1 0 -3.070422 1.135682 -0.305652 14 1 0 -1.955546 1.169637 -1.655213 15 6 0 0.698724 0.693737 -0.944919 16 6 0 2.431711 -0.000090 0.347901 17 6 0 0.698733 -0.693571 -0.945091 18 1 0 0.368123 1.380372 -1.707262 19 1 0 3.492158 -0.000086 0.061746 20 1 0 2.297451 -0.000204 1.436481 21 1 0 0.367958 -1.380076 -1.707469 22 8 0 1.795038 -1.150979 -0.213490 23 8 0 1.795108 1.150942 -0.213261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376671 1.0404125 0.9659373 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9125709188 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000021 0.013849 -0.000006 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489123287 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 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 -0.002927335 0.004706936 0.004935222 2 6 0.004618438 0.000731980 -0.006804046 3 6 0.004619436 -0.000729505 -0.006801050 4 6 -0.002930479 -0.004705623 0.004936857 5 1 0.000907701 -0.000056944 -0.000292505 6 1 -0.000905180 -0.000172914 0.001928239 7 1 -0.000904504 0.000171207 0.001926147 8 1 0.000908276 0.000056694 -0.000292887 9 6 -0.004719452 -0.002881389 0.000210556 10 1 0.001480353 0.000607772 -0.001109001 11 1 0.000432401 -0.000034671 0.001384402 12 6 -0.004724662 0.002880196 0.000217475 13 1 0.001480618 -0.000607222 -0.001111015 14 1 0.000432979 0.000034989 0.001384269 15 6 0.000439616 0.006637663 0.006949096 16 6 -0.005963893 0.000003225 -0.006581060 17 6 0.000430394 -0.006637979 0.006951030 18 1 0.000158362 -0.002436225 -0.004637509 19 1 0.000467418 -0.000001340 0.002491317 20 1 0.002964418 -0.000000176 -0.000671468 21 1 0.000162942 0.002436773 -0.004638520 22 8 0.001787999 0.004431517 -0.000187619 23 8 0.001784154 -0.004434961 -0.000187931 ------------------------------------------------------------------- Cartesian Forces: Max 0.006951030 RMS 0.003209715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891558 RMS 0.001174697 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 --- -0.04019 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02371 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10977 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18650 0.19101 Eigenvalues --- 0.23561 0.25517 0.25894 0.26145 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31513 0.31909 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41542 0.41743 0.43865 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 -0.55908 -0.55898 0.17959 -0.17958 0.14574 D82 R17 D31 D2 D32 1 -0.14573 0.12719 0.11963 -0.11962 0.11606 RFO step: Lambda0=5.913261483D-04 Lambda=-2.36819616D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03503862 RMS(Int)= 0.00048780 Iteration 2 RMS(Cart)= 0.00053700 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61893 0.00389 0.00000 -0.00449 -0.00453 2.61440 R2 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R5 2.85926 0.00122 0.00000 0.00298 0.00297 2.86224 R6 4.23184 0.00085 0.00000 0.11040 0.11043 4.34227 R7 2.61895 0.00389 0.00000 -0.00452 -0.00457 2.61439 R8 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R9 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R10 4.23136 0.00085 0.00000 0.11089 0.11093 4.34228 R11 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R12 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R13 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R14 2.93368 0.00108 0.00000 0.01024 0.01022 2.94390 R15 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R16 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R17 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R18 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R19 2.63643 -0.00146 0.00000 -0.01141 -0.01143 2.62500 R20 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R21 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 R22 2.70241 -0.00359 0.00000 -0.01190 -0.01186 2.69056 R23 2.70240 -0.00359 0.00000 -0.01188 -0.01184 2.69057 R24 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R25 2.63639 -0.00146 0.00000 -0.01135 -0.01137 2.62502 A1 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A2 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A3 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A4 2.08889 -0.00032 0.00000 -0.00971 -0.00982 2.07908 A5 2.10050 -0.00011 0.00000 0.00309 0.00315 2.10366 A6 1.70542 0.00113 0.00000 0.00249 0.00252 1.70793 A7 2.02030 -0.00020 0.00000 0.00406 0.00410 2.02440 A8 1.71556 0.00007 0.00000 0.01324 0.01333 1.72888 A9 1.64947 0.00032 0.00000 -0.00909 -0.00917 1.64029 A10 2.08886 -0.00032 0.00000 -0.00968 -0.00978 2.07908 A11 2.10049 -0.00010 0.00000 0.00312 0.00318 2.10367 A12 1.70551 0.00113 0.00000 0.00239 0.00242 1.70793 A13 2.02029 -0.00020 0.00000 0.00408 0.00411 2.02441 A14 1.71556 0.00007 0.00000 0.01321 0.01330 1.72886 A15 1.64953 0.00032 0.00000 -0.00915 -0.00924 1.64029 A16 2.06505 -0.00011 0.00000 0.00318 0.00312 2.06816 A17 2.09469 0.00005 0.00000 -0.00333 -0.00351 2.09117 A18 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A19 1.88201 0.00060 0.00000 0.00299 0.00301 1.88502 A20 1.93066 -0.00058 0.00000 -0.00579 -0.00576 1.92490 A21 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96856 A22 1.83792 -0.00013 0.00000 0.00031 0.00030 1.83823 A23 1.90290 0.00005 0.00000 0.00061 0.00065 1.90354 A24 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A25 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A26 1.88199 0.00060 0.00000 0.00300 0.00303 1.88502 A27 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A28 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A29 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A30 1.83794 -0.00013 0.00000 0.00030 0.00029 1.83823 A31 1.87396 -0.00033 0.00000 -0.00527 -0.00520 1.86876 A32 1.53368 0.00095 0.00000 0.01020 0.00984 1.54351 A33 1.79560 0.00235 0.00000 0.01197 0.01197 1.80757 A34 2.26128 -0.00151 0.00000 -0.03786 -0.03782 2.22345 A35 1.90474 -0.00104 0.00000 0.00230 0.00217 1.90691 A36 1.98577 0.00117 0.00000 0.02806 0.02800 2.01377 A37 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A38 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A39 1.90451 0.00032 0.00000 0.00997 0.00992 1.91443 A40 1.91244 0.00062 0.00000 0.00444 0.00448 1.91691 A41 1.91245 0.00062 0.00000 0.00441 0.00445 1.91691 A42 1.87081 0.00095 0.00000 0.00814 0.00774 1.87855 A43 1.87387 -0.00034 0.00000 -0.00516 -0.00509 1.86878 A44 1.53353 0.00095 0.00000 0.01037 0.01002 1.54355 A45 1.79555 0.00235 0.00000 0.01202 0.01202 1.80757 A46 2.26135 -0.00151 0.00000 -0.03795 -0.03791 2.22344 A47 1.90477 -0.00104 0.00000 0.00226 0.00213 1.90690 A48 1.98583 0.00117 0.00000 0.02800 0.02793 2.01376 A49 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 A50 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 D1 2.96071 0.00040 0.00000 0.01792 0.01785 2.97857 D2 -0.60022 -0.00134 0.00000 0.01192 0.01191 -0.58831 D3 1.14264 -0.00029 0.00000 0.00344 0.00336 1.14599 D4 0.03847 0.00112 0.00000 0.04838 0.04834 0.08680 D5 2.76072 -0.00062 0.00000 0.04238 0.04239 2.80312 D6 -1.77961 0.00043 0.00000 0.03390 0.03384 -1.74577 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D8 -2.92327 0.00073 0.00000 0.03068 0.03074 -2.89253 D9 2.92317 -0.00073 0.00000 -0.03058 -0.03064 2.89253 D10 -0.00004 0.00000 0.00000 0.00004 0.00003 0.00000 D11 -1.53233 0.00098 0.00000 -0.01514 -0.01513 -1.54746 D12 2.74960 0.00111 0.00000 -0.01414 -0.01414 2.73546 D13 0.56963 0.00117 0.00000 -0.01220 -0.01217 0.55746 D14 1.20565 -0.00072 0.00000 -0.02409 -0.02410 1.18155 D15 -0.79560 -0.00059 0.00000 -0.02309 -0.02311 -0.81871 D16 -2.97556 -0.00053 0.00000 -0.02115 -0.02114 -2.99671 D17 2.97648 -0.00052 0.00000 -0.01310 -0.01307 2.96341 D18 0.97523 -0.00039 0.00000 -0.01211 -0.01208 0.96315 D19 -1.20474 -0.00033 0.00000 -0.01016 -0.01011 -1.21485 D20 -0.99565 0.00027 0.00000 0.00275 0.00271 -0.99294 D21 3.00099 0.00161 0.00000 0.04058 0.04058 3.04157 D22 1.01279 0.00004 0.00000 0.00866 0.00848 1.02128 D23 -3.11890 0.00031 0.00000 0.00893 0.00891 -3.10999 D24 0.87774 0.00164 0.00000 0.04676 0.04677 0.92452 D25 -1.11046 0.00007 0.00000 0.01484 0.01468 -1.09577 D26 1.12452 0.00043 0.00000 0.00447 0.00448 1.12900 D27 -1.16203 0.00176 0.00000 0.04230 0.04235 -1.11968 D28 3.13296 0.00019 0.00000 0.01038 0.01025 -3.13997 D29 -2.96080 -0.00040 0.00000 -0.01781 -0.01775 -2.97855 D30 -0.03858 -0.00112 0.00000 -0.04825 -0.04820 -0.08679 D31 0.60030 0.00134 0.00000 -0.01202 -0.01201 0.58829 D32 -2.76066 0.00062 0.00000 -0.04246 -0.04247 -2.80313 D33 -1.14267 0.00029 0.00000 -0.00341 -0.00333 -1.14600 D34 1.77955 -0.00043 0.00000 -0.03385 -0.03379 1.74576 D35 -0.56964 -0.00117 0.00000 0.01225 0.01223 -0.55741 D36 1.53230 -0.00098 0.00000 0.01522 0.01522 1.54751 D37 -2.74962 -0.00111 0.00000 0.01421 0.01421 -2.73541 D38 2.97573 0.00053 0.00000 0.02100 0.02099 2.99672 D39 -1.20552 0.00072 0.00000 0.02397 0.02398 -1.18154 D40 0.79575 0.00059 0.00000 0.02295 0.02297 0.81872 D41 1.20488 0.00033 0.00000 0.01007 0.01002 1.21489 D42 -2.97638 0.00052 0.00000 0.01304 0.01300 -2.96337 D43 -0.97511 0.00039 0.00000 0.01202 0.01200 -0.96311 D44 0.99567 -0.00027 0.00000 -0.00273 -0.00270 0.99297 D45 -3.00097 -0.00161 0.00000 -0.04057 -0.04057 -3.04153 D46 -1.01279 -0.00004 0.00000 -0.00863 -0.00845 -1.02124 D47 3.11890 -0.00031 0.00000 -0.00891 -0.00889 3.11002 D48 -0.87773 -0.00164 0.00000 -0.04674 -0.04675 -0.92449 D49 1.11044 -0.00007 0.00000 -0.01480 -0.01464 1.09580 D50 -1.12451 -0.00043 0.00000 -0.00445 -0.00446 -1.12898 D51 1.16204 -0.00176 0.00000 -0.04229 -0.04233 1.11971 D52 -3.13297 -0.00019 0.00000 -0.01034 -0.01022 3.14000 D53 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D54 -2.08993 -0.00050 0.00000 -0.00439 -0.00439 -2.09433 D55 2.17690 -0.00067 0.00000 -0.00611 -0.00613 2.17077 D56 2.08994 0.00050 0.00000 0.00432 0.00432 2.09427 D57 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D58 -2.01633 -0.00017 0.00000 -0.00178 -0.00179 -2.01812 D59 -2.17691 0.00067 0.00000 0.00606 0.00608 -2.17083 D60 2.01636 0.00017 0.00000 0.00169 0.00170 2.01806 D61 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D62 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 D63 1.78005 0.00026 0.00000 -0.00910 -0.00905 1.77100 D64 -1.93443 -0.00207 0.00000 -0.01244 -0.01240 -1.94683 D65 -1.78033 -0.00026 0.00000 0.00940 0.00935 -1.77098 D66 -0.00027 0.00000 0.00000 0.00030 0.00030 0.00003 D67 2.56844 -0.00233 0.00000 -0.00304 -0.00305 2.56539 D68 1.93449 0.00207 0.00000 0.01234 0.01230 1.94679 D69 -2.56863 0.00234 0.00000 0.00324 0.00325 -2.56538 D70 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D71 1.90300 0.00032 0.00000 0.03271 0.03268 1.93569 D72 -0.08312 -0.00001 0.00000 0.03201 0.03190 -0.05121 D73 -2.75021 0.00275 0.00000 0.05676 0.05702 -2.69319 D74 -2.19267 -0.00124 0.00000 0.02875 0.02871 -2.16396 D75 1.94156 0.00147 0.00000 0.06284 0.06283 2.00438 D76 -0.13243 -0.00015 0.00000 0.05045 0.05044 -0.08199 D77 2.19272 0.00124 0.00000 -0.02881 -0.02877 2.16395 D78 -1.94150 -0.00147 0.00000 -0.06292 -0.06290 -2.00440 D79 0.13247 0.00015 0.00000 -0.05050 -0.05050 0.08197 D80 -1.90300 -0.00032 0.00000 -0.03269 -0.03266 -1.93566 D81 0.08300 0.00001 0.00000 -0.03185 -0.03175 0.05125 D82 2.75038 -0.00275 0.00000 -0.05694 -0.05721 2.69317 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217395 0.001800 NO RMS Displacement 0.035014 0.001200 NO Predicted change in Energy=-9.733758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706066 -0.705697 1.509563 2 6 0 -1.065708 -1.365620 0.348025 3 6 0 -1.065575 1.365641 0.348342 4 6 0 -0.705998 0.705417 1.509724 5 1 0 -0.213480 -1.246505 2.314205 6 1 0 -0.923583 -2.443278 0.285141 7 1 0 -0.923329 2.443297 0.285700 8 1 0 -0.213361 1.245992 2.314491 9 6 0 -2.110452 -0.778754 -0.578368 10 1 0 -3.095611 -1.137617 -0.249917 11 1 0 -1.982224 -1.173021 -1.595395 12 6 0 -2.110358 0.779093 -0.578205 13 1 0 -3.095485 1.138003 -0.249707 14 1 0 -1.982057 1.173557 -1.595147 15 6 0 0.701525 0.691112 -0.956427 16 6 0 2.486623 -0.000175 0.242016 17 6 0 0.701438 -0.690951 -0.956597 18 1 0 0.339237 1.347331 -1.734436 19 1 0 3.530041 -0.000183 -0.105549 20 1 0 2.453952 -0.000316 1.338738 21 1 0 0.339089 -1.346921 -1.734790 22 8 0 1.813322 -1.149249 -0.261419 23 8 0 1.813440 1.149108 -0.261113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383478 0.000000 3 C 2.401692 2.731261 0.000000 4 C 1.411114 2.401693 1.383474 0.000000 5 H 1.087457 2.146240 3.378460 2.167893 0.000000 6 H 2.136752 1.088807 3.812089 3.385443 2.460409 7 H 3.385441 3.812087 1.088807 2.136749 4.270054 8 H 2.167892 3.378461 2.146235 1.087457 2.492497 9 C 2.517359 1.514630 2.559099 2.921538 3.490598 10 H 2.998709 2.128386 3.277996 3.493331 3.859179 11 H 3.389357 2.157308 3.326133 3.846953 4.291716 12 C 2.921544 2.559099 1.514628 2.517360 4.008395 13 H 3.493364 3.278019 2.128384 2.998729 4.534918 14 H 3.846943 3.326113 2.157309 3.389351 4.926215 15 C 3.164411 3.009129 2.297837 2.839583 3.910068 16 C 3.506807 3.807195 3.807213 3.506818 3.624619 17 C 2.839583 2.297830 3.009115 3.164405 3.441491 18 H 3.978834 3.697380 2.512329 3.468306 4.839936 19 H 4.588130 4.815709 4.815722 4.588137 4.628442 20 H 3.242291 3.903021 3.903049 3.242311 3.101566 21 H 3.468335 2.512354 3.697365 3.978840 4.087760 22 O 3.111339 2.950772 3.870986 3.594956 3.278906 23 O 3.594928 3.870969 2.950771 3.111317 4.059511 6 7 8 9 10 6 H 0.000000 7 H 4.886576 0.000000 8 H 4.270057 2.460404 0.000000 9 C 2.219222 3.540832 4.008389 0.000000 10 H 2.590125 4.222398 4.534881 1.098727 0.000000 11 H 2.504135 4.211595 4.926226 1.098286 1.746767 12 C 3.540830 2.219222 3.490599 1.557847 2.179971 13 H 4.222416 2.590119 3.859199 2.179970 2.275620 14 H 4.211573 2.504142 4.291712 2.204959 2.896752 15 C 3.742575 2.693174 3.441484 3.195411 4.273365 16 C 4.195249 4.195264 3.624637 4.734164 5.718139 17 C 2.693187 3.742551 3.910067 2.838572 3.887993 18 H 4.476844 2.622244 4.087719 3.443502 4.491875 19 H 5.094715 5.094720 4.628455 5.713570 6.724125 20 H 4.299520 4.299554 3.101602 5.011491 5.883445 21 H 2.622301 4.476810 4.839945 2.767738 3.747775 22 O 3.076344 4.549175 4.059549 3.953951 4.908961 23 O 4.549168 3.076335 3.278878 4.383404 5.415535 11 12 13 14 15 11 H 0.000000 12 C 2.204959 0.000000 13 H 2.896732 1.098728 0.000000 14 H 2.346578 1.098286 1.746767 0.000000 15 C 3.329532 2.838570 3.887988 2.800416 0.000000 16 C 4.972147 4.734158 5.718144 4.972113 2.258477 17 C 2.800446 3.195373 4.273335 3.329457 1.382063 18 H 3.429386 2.767721 3.747740 2.331952 1.080359 19 H 5.829258 5.713561 6.724124 5.829218 3.033543 20 H 5.446469 5.011494 5.883467 5.446451 2.969319 21 H 2.331987 3.443459 4.491839 3.429289 2.211512 22 O 4.023211 4.383392 5.415538 4.645337 2.259659 23 O 4.645391 3.953941 4.908951 4.023187 1.389092 16 17 18 19 20 16 C 0.000000 17 C 2.258480 0.000000 18 H 3.214562 2.211520 0.000000 19 H 1.099783 3.033552 3.827571 0.000000 20 H 1.097208 2.969317 3.966431 1.801092 0.000000 21 H 3.214559 1.080360 2.694252 3.827572 3.966430 22 O 1.423781 1.389099 3.252018 2.071659 2.071462 23 O 1.423786 2.259660 2.093621 2.071663 2.071462 21 22 23 21 H 0.000000 22 O 2.093624 0.000000 23 O 3.252014 2.298357 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.771918 -0.705545 1.471790 2 6 0 -1.079772 -1.365630 0.295556 3 6 0 -1.079783 1.365631 0.295537 4 6 0 -0.771925 0.705569 1.471777 5 1 0 -0.315399 -1.246228 2.297511 6 1 0 -0.934951 -2.443288 0.239158 7 1 0 -0.934956 2.443287 0.239117 8 1 0 -0.315411 1.246269 2.297490 9 6 0 -2.082522 -0.778933 -0.676239 10 1 0 -3.081234 -1.137808 -0.391664 11 1 0 -1.909392 -1.173318 -1.686545 12 6 0 -2.082510 0.778914 -0.676267 13 1 0 -3.081227 1.137812 -0.391733 14 1 0 -1.909347 1.173260 -1.686583 15 6 0 0.743361 0.691036 -0.929665 16 6 0 2.473705 -0.000008 0.346691 17 6 0 0.743348 -0.691027 -0.929666 18 1 0 0.415828 1.347141 -1.723027 19 1 0 3.531482 -0.000004 0.045644 20 1 0 2.392530 -0.000017 1.440892 21 1 0 0.415824 -1.347111 -1.723051 22 8 0 1.823399 -1.149180 -0.185905 23 8 0 1.823393 1.149177 -0.185882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282191 1.0116455 0.9431802 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1555560595 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000043 0.008540 -0.000016 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149627 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 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 -0.000393308 0.000458170 0.000593129 2 6 0.000536426 0.000004432 -0.000932547 3 6 0.000536922 -0.000002370 -0.000935365 4 6 -0.000392539 -0.000459576 0.000596177 5 1 -0.000031379 0.000000527 0.000052993 6 1 -0.000219601 -0.000046209 0.000260436 7 1 -0.000220503 0.000046442 0.000260939 8 1 -0.000031507 -0.000000570 0.000052900 9 6 -0.000500236 -0.000109506 0.000201977 10 1 -0.000050038 -0.000021786 -0.000074657 11 1 0.000090448 0.000019558 0.000022671 12 6 -0.000502168 0.000109290 0.000202409 13 1 -0.000049947 0.000021728 -0.000075078 14 1 0.000090639 -0.000019306 0.000022757 15 6 -0.000668670 0.001225376 0.000489084 16 6 0.000491481 0.000000647 0.000083007 17 6 -0.000665437 -0.001226098 0.000486535 18 1 0.000240066 -0.000254915 -0.000524754 19 1 0.000063366 0.000000103 -0.000240736 20 1 0.000191425 0.000000081 -0.000208420 21 1 0.000239748 0.000254708 -0.000523671 22 8 0.000620929 0.000156856 0.000094945 23 8 0.000623884 -0.000157583 0.000095271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226098 RMS 0.000400071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850790 RMS 0.000235285 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 --- -0.03882 0.00021 0.00190 0.00244 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07239 0.07504 Eigenvalues --- 0.07567 0.07930 0.08525 0.09196 0.09511 Eigenvalues --- 0.09513 0.10062 0.10656 0.10972 0.11803 Eigenvalues --- 0.11867 0.12690 0.14571 0.18643 0.19023 Eigenvalues --- 0.23550 0.25511 0.25893 0.26126 0.28658 Eigenvalues --- 0.29807 0.29979 0.30414 0.31513 0.31907 Eigenvalues --- 0.32085 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37505 0.38794 0.39115 Eigenvalues --- 0.41537 0.41738 0.43850 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D82 1 -0.56209 -0.56208 0.17463 -0.17458 -0.15435 D73 R17 D2 D31 D35 1 0.15431 0.12449 -0.11764 0.11763 -0.11193 RFO step: Lambda0=7.335376877D-06 Lambda=-1.89104671D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396853 RMS(Int)= 0.00047563 Iteration 2 RMS(Cart)= 0.00057008 RMS(Int)= 0.00011912 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 0.00051 0.00000 -0.00039 -0.00041 2.61399 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R5 2.86224 0.00018 0.00000 0.00062 0.00065 2.86289 R6 4.34227 0.00050 0.00000 0.02165 0.02164 4.36391 R7 2.61439 0.00051 0.00000 -0.00034 -0.00036 2.61402 R8 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R9 2.86223 0.00019 0.00000 0.00065 0.00068 2.86291 R10 4.34228 0.00050 0.00000 0.02101 0.02100 4.36328 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R12 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R14 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R16 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R17 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R18 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R19 2.62500 0.00072 0.00000 0.00079 0.00080 2.62580 R20 2.07829 0.00014 0.00000 0.00206 0.00206 2.08034 R21 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R22 2.69056 0.00008 0.00000 0.00000 -0.00001 2.69054 R23 2.69057 0.00007 0.00000 -0.00005 -0.00006 2.69050 R24 2.04158 0.00014 0.00000 0.00087 0.00087 2.04246 R25 2.62502 0.00072 0.00000 0.00070 0.00071 2.62573 A1 2.06816 0.00000 0.00000 0.00067 0.00069 2.06885 A2 2.09643 0.00003 0.00000 0.00034 0.00033 2.09676 A3 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A4 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A5 2.10366 -0.00013 0.00000 0.00027 0.00026 2.10392 A6 1.70793 0.00034 0.00000 -0.00032 -0.00029 1.70764 A7 2.02440 0.00000 0.00000 -0.00023 -0.00019 2.02421 A8 1.72888 -0.00001 0.00000 0.00567 0.00569 1.73457 A9 1.64029 -0.00002 0.00000 -0.00108 -0.00112 1.63917 A10 2.07908 -0.00001 0.00000 -0.00177 -0.00180 2.07728 A11 2.10367 -0.00013 0.00000 0.00019 0.00018 2.10384 A12 1.70793 0.00034 0.00000 -0.00018 -0.00014 1.70779 A13 2.02441 0.00000 0.00000 -0.00025 -0.00021 2.02419 A14 1.72886 -0.00001 0.00000 0.00568 0.00569 1.73455 A15 1.64029 -0.00002 0.00000 -0.00094 -0.00098 1.63931 A16 2.06816 0.00000 0.00000 0.00063 0.00065 2.06881 A17 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A18 2.09643 0.00003 0.00000 0.00036 0.00035 2.09678 A19 1.88502 0.00006 0.00000 0.00083 0.00083 1.88585 A20 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A21 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A22 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83818 A23 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A24 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A25 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A26 1.88502 0.00007 0.00000 0.00081 0.00081 1.88583 A27 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A28 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A29 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A30 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83821 A31 1.86876 -0.00012 0.00000 -0.00107 -0.00106 1.86770 A32 1.54351 -0.00001 0.00000 0.00376 0.00372 1.54724 A33 1.80757 0.00078 0.00000 0.00150 0.00163 1.80919 A34 2.22345 -0.00006 0.00000 -0.00606 -0.00600 2.21746 A35 1.90691 -0.00029 0.00000 0.00026 0.00005 1.90696 A36 2.01377 0.00004 0.00000 0.00355 0.00366 2.01743 A37 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A38 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A39 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A40 1.91691 0.00009 0.00000 -0.00182 -0.00166 1.91525 A41 1.91691 0.00009 0.00000 -0.00178 -0.00161 1.91529 A42 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A43 1.86878 -0.00012 0.00000 -0.00124 -0.00123 1.86754 A44 1.54355 -0.00001 0.00000 0.00352 0.00349 1.54703 A45 1.80757 0.00078 0.00000 0.00149 0.00161 1.80918 A46 2.22344 -0.00006 0.00000 -0.00593 -0.00587 2.21757 A47 1.90690 -0.00029 0.00000 0.00032 0.00011 1.90701 A48 2.01376 0.00004 0.00000 0.00362 0.00372 2.01749 A49 1.86420 0.00037 0.00000 0.00224 0.00141 1.86561 A50 1.86420 0.00037 0.00000 0.00224 0.00142 1.86562 D1 2.97857 0.00011 0.00000 0.00728 0.00726 2.98582 D2 -0.58831 -0.00023 0.00000 0.00269 0.00269 -0.58562 D3 1.14599 -0.00008 0.00000 0.00128 0.00124 1.14723 D4 0.08680 0.00014 0.00000 0.00490 0.00489 0.09169 D5 2.80312 -0.00020 0.00000 0.00031 0.00032 2.80344 D6 -1.74577 -0.00005 0.00000 -0.00110 -0.00112 -1.74689 D7 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D8 -2.89253 0.00002 0.00000 -0.00249 -0.00247 -2.89501 D9 2.89253 -0.00002 0.00000 0.00244 0.00243 2.89496 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.54746 0.00020 0.00000 -0.00516 -0.00516 -1.55262 D12 2.73546 0.00020 0.00000 -0.00485 -0.00485 2.73061 D13 0.55746 0.00022 0.00000 -0.00274 -0.00275 0.55471 D14 1.18155 -0.00013 0.00000 -0.00996 -0.00997 1.17159 D15 -0.81871 -0.00014 0.00000 -0.00966 -0.00966 -0.82837 D16 -2.99671 -0.00011 0.00000 -0.00755 -0.00756 -3.00427 D17 2.96341 -0.00016 0.00000 -0.00417 -0.00417 2.95924 D18 0.96315 -0.00016 0.00000 -0.00386 -0.00387 0.95928 D19 -1.21485 -0.00014 0.00000 -0.00175 -0.00177 -1.21662 D20 -0.99294 0.00011 0.00000 0.00009 0.00013 -0.99281 D21 3.04157 0.00020 0.00000 0.00538 0.00536 3.04693 D22 1.02128 0.00009 0.00000 0.00062 0.00047 1.02175 D23 -3.10999 0.00003 0.00000 0.00054 0.00059 -3.10939 D24 0.92452 0.00012 0.00000 0.00582 0.00582 0.93034 D25 -1.09577 0.00001 0.00000 0.00106 0.00094 -1.09484 D26 1.12900 0.00003 0.00000 0.00010 0.00012 1.12912 D27 -1.11968 0.00012 0.00000 0.00538 0.00535 -1.11433 D28 -3.13997 0.00001 0.00000 0.00062 0.00047 -3.13950 D29 -2.97855 -0.00011 0.00000 -0.00740 -0.00738 -2.98593 D30 -0.08679 -0.00014 0.00000 -0.00507 -0.00507 -0.09185 D31 0.58829 0.00023 0.00000 -0.00249 -0.00249 0.58580 D32 -2.80313 0.00020 0.00000 -0.00016 -0.00017 -2.80330 D33 -1.14600 0.00008 0.00000 -0.00132 -0.00128 -1.14728 D34 1.74576 0.00005 0.00000 0.00101 0.00104 1.74680 D35 -0.55741 -0.00022 0.00000 0.00231 0.00232 -0.55509 D36 1.54751 -0.00020 0.00000 0.00473 0.00473 1.55224 D37 -2.73541 -0.00020 0.00000 0.00444 0.00444 -2.73098 D38 2.99672 0.00011 0.00000 0.00744 0.00745 3.00417 D39 -1.18154 0.00013 0.00000 0.00985 0.00985 -1.17169 D40 0.81872 0.00014 0.00000 0.00956 0.00956 0.82828 D41 1.21489 0.00014 0.00000 0.00157 0.00158 1.21647 D42 -2.96337 0.00016 0.00000 0.00398 0.00399 -2.95939 D43 -0.96311 0.00016 0.00000 0.00369 0.00370 -0.95941 D44 0.99297 -0.00011 0.00000 -0.00028 -0.00032 0.99265 D45 -3.04153 -0.00020 0.00000 -0.00557 -0.00556 -3.04709 D46 -1.02124 -0.00009 0.00000 -0.00082 -0.00068 -1.02192 D47 3.11002 -0.00003 0.00000 -0.00071 -0.00076 3.10926 D48 -0.92449 -0.00012 0.00000 -0.00600 -0.00600 -0.93049 D49 1.09580 -0.00001 0.00000 -0.00124 -0.00112 1.09468 D50 -1.12898 -0.00003 0.00000 -0.00025 -0.00028 -1.12925 D51 1.11971 -0.00012 0.00000 -0.00555 -0.00552 1.11419 D52 3.14000 -0.00001 0.00000 -0.00079 -0.00064 3.13936 D53 -0.00003 0.00000 0.00000 0.00026 0.00026 0.00022 D54 -2.09433 -0.00007 0.00000 -0.00191 -0.00190 -2.09623 D55 2.17077 -0.00007 0.00000 -0.00204 -0.00203 2.16873 D56 2.09427 0.00007 0.00000 0.00244 0.00244 2.09670 D57 -0.00003 0.00000 0.00000 0.00028 0.00028 0.00025 D58 -2.01812 0.00000 0.00000 0.00015 0.00015 -2.01797 D59 -2.17083 0.00007 0.00000 0.00254 0.00254 -2.16829 D60 2.01806 0.00000 0.00000 0.00038 0.00038 2.01844 D61 -0.00003 0.00000 0.00000 0.00025 0.00025 0.00022 D62 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00009 D63 1.77100 -0.00014 0.00000 0.00102 0.00101 1.77200 D64 -1.94683 -0.00071 0.00000 -0.00115 -0.00119 -1.94803 D65 -1.77098 0.00013 0.00000 -0.00120 -0.00119 -1.77217 D66 0.00003 0.00000 0.00000 -0.00030 -0.00029 -0.00026 D67 2.56539 -0.00058 0.00000 -0.00246 -0.00249 2.56289 D68 1.94679 0.00071 0.00000 0.00144 0.00149 1.94828 D69 -2.56538 0.00058 0.00000 0.00235 0.00239 -2.56299 D70 -0.00003 0.00000 0.00000 0.00019 0.00019 0.00016 D71 1.93569 0.00018 0.00000 0.04148 0.04147 1.97715 D72 -0.05121 0.00006 0.00000 0.04185 0.04186 -0.00936 D73 -2.69319 0.00058 0.00000 0.04752 0.04758 -2.64561 D74 -2.16396 0.00022 0.00000 0.06472 0.06481 -2.09915 D75 2.00438 0.00016 0.00000 0.06501 0.06491 2.06930 D76 -0.08199 0.00009 0.00000 0.06728 0.06727 -0.01472 D77 2.16395 -0.00022 0.00000 -0.06461 -0.06470 2.09925 D78 -2.00440 -0.00016 0.00000 -0.06487 -0.06477 -2.06918 D79 0.08197 -0.00009 0.00000 -0.06717 -0.06716 0.01482 D80 -1.93566 -0.00018 0.00000 -0.04160 -0.04158 -1.97724 D81 0.05125 -0.00006 0.00000 -0.04215 -0.04215 0.00910 D82 2.69317 -0.00058 0.00000 -0.04738 -0.04743 2.64575 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179005 0.001800 NO RMS Displacement 0.023926 0.001200 NO Predicted change in Energy=-9.464034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729220 -0.705926 1.517792 2 6 0 -1.079475 -1.366567 0.354052 3 6 0 -1.079096 1.366504 0.354290 4 6 0 -0.729047 0.705564 1.517945 5 1 0 -0.244958 -1.246313 2.327759 6 1 0 -0.942389 -2.445291 0.297290 7 1 0 -0.941842 2.445222 0.297783 8 1 0 -0.244656 1.245667 2.328022 9 6 0 -2.114552 -0.778926 -0.583200 10 1 0 -3.103406 -1.139138 -0.267341 11 1 0 -1.973344 -1.172071 -1.598975 12 6 0 -2.114460 0.779300 -0.582937 13 1 0 -3.103188 1.139531 -0.266713 14 1 0 -1.973431 1.172761 -1.598611 15 6 0 0.708449 0.691209 -0.941822 16 6 0 2.517659 -0.000064 0.222822 17 6 0 0.708490 -0.691103 -0.941986 18 1 0 0.352075 1.342519 -1.727306 19 1 0 3.540075 -0.000081 -0.185323 20 1 0 2.548677 -0.000149 1.319438 21 1 0 0.351982 -1.342339 -1.727461 22 8 0 1.815469 -1.149563 -0.238387 23 8 0 1.815563 1.149517 -0.238258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383262 0.000000 3 C 2.402315 2.733071 0.000000 4 C 1.411490 2.402326 1.383281 0.000000 5 H 1.087463 2.146252 3.378932 2.167941 0.000000 6 H 2.135523 1.088880 3.814672 3.385764 2.459017 7 H 3.385758 3.814687 1.088881 2.135528 4.270114 8 H 2.167946 3.378941 2.146278 1.087461 2.491980 9 C 2.517666 1.514974 2.560065 2.922011 3.491062 10 H 3.001855 2.129354 3.280625 3.496820 3.862222 11 H 3.388122 2.156651 3.325551 3.845644 4.290929 12 C 2.921959 2.560055 1.514986 2.517639 4.008777 13 H 3.496555 3.280440 2.129346 3.001646 4.537953 14 H 3.845711 3.325693 2.156664 3.388168 4.925030 15 C 3.173102 3.018344 2.308949 2.849044 3.918308 16 C 3.566148 3.850185 3.849862 3.566000 3.689980 17 C 2.849164 2.309283 3.018202 3.173082 3.450877 18 H 3.986977 3.704123 2.526236 3.479395 4.847891 19 H 4.650344 4.847521 4.847214 4.650211 4.711174 20 H 3.358880 3.995317 3.994995 3.358707 3.220875 21 H 3.479323 2.526333 3.703985 3.986877 4.100045 22 O 3.123526 2.962900 3.880769 3.605656 3.292389 23 O 3.605870 3.881077 2.962642 3.123521 4.070651 6 7 8 9 10 6 H 0.000000 7 H 4.890512 0.000000 8 H 4.270114 2.459039 0.000000 9 C 2.219459 3.542105 4.008829 0.000000 10 H 2.587438 4.223666 4.538244 1.098796 0.000000 11 H 2.505948 4.212659 4.924950 1.098317 1.746818 12 C 3.542108 2.219459 3.491039 1.558226 2.181288 13 H 4.223517 2.587451 3.862011 2.181294 2.278669 14 H 4.212812 2.505922 4.290971 2.204554 2.897240 15 C 3.754770 2.708624 3.450755 3.203005 4.281978 16 C 4.237525 4.237121 3.689729 4.765887 5.756225 17 C 2.708945 3.754618 3.918229 2.847105 3.896977 18 H 4.485769 2.644081 4.100141 3.448732 4.497829 19 H 5.128787 5.128400 4.710943 5.721863 6.740922 20 H 4.383041 4.382618 3.220560 5.096296 5.980068 21 H 2.644148 4.485667 4.847752 2.776789 3.756721 22 O 3.093807 4.562096 4.070343 3.962491 4.918971 23 O 4.562429 3.093457 3.292346 4.391319 5.425408 11 12 13 14 15 11 H 0.000000 12 C 2.204562 0.000000 13 H 2.897408 1.098793 0.000000 14 H 2.344832 1.098315 1.746828 0.000000 15 C 3.331018 2.846994 3.896837 2.802810 0.000000 16 C 4.986147 4.765835 5.756062 4.986284 2.259977 17 C 2.802713 3.203131 4.282068 3.331343 1.382312 18 H 3.427419 2.776795 3.756777 2.335242 1.080829 19 H 5.811176 5.721827 6.740793 5.811342 3.011358 20 H 5.508104 5.096216 5.979826 5.508193 2.996282 21 H 2.335090 3.448858 4.497962 3.427809 2.208985 22 O 4.025769 4.391306 5.425305 4.647490 2.260256 23 O 4.647272 3.962442 4.918844 4.025864 1.389514 16 17 18 19 20 16 C 0.000000 17 C 2.259957 0.000000 18 H 3.208627 2.208931 0.000000 19 H 1.100871 3.011300 3.787299 0.000000 20 H 1.097054 2.996288 3.988792 1.801992 0.000000 21 H 3.208654 1.080822 2.684857 3.787319 3.988801 22 O 1.423774 1.389475 3.250980 2.073256 2.070160 23 O 1.423752 2.260249 2.096738 2.073239 2.070170 21 22 23 21 H 0.000000 22 O 2.096736 0.000000 23 O 3.251021 2.299080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.795501 -0.705922 1.472135 2 6 0 -1.092171 -1.366564 0.293597 3 6 0 -1.091802 1.366507 0.293847 4 6 0 -0.795335 0.705568 1.472293 5 1 0 -0.348787 -1.246308 2.303402 6 1 0 -0.952633 -2.445289 0.243164 7 1 0 -0.952107 2.445224 0.243675 8 1 0 -0.348496 1.245672 2.303675 9 6 0 -2.083303 -0.778925 -0.690011 10 1 0 -3.085567 -1.139136 -0.419704 11 1 0 -1.895791 -1.172072 -1.698265 12 6 0 -2.083223 0.779301 -0.689746 13 1 0 -3.085377 1.139533 -0.419070 14 1 0 -1.895893 1.172760 -1.697910 15 6 0 0.753145 0.691208 -0.919161 16 6 0 2.507202 -0.000064 0.327003 17 6 0 0.753193 -0.691104 -0.919321 18 1 0 0.433065 1.342517 -1.720122 19 1 0 3.547213 -0.000081 -0.033960 20 1 0 2.488038 -0.000146 1.423889 21 1 0 0.432979 -1.342340 -1.720277 22 8 0 1.826838 -1.149562 -0.165834 23 8 0 1.826927 1.149517 -0.165705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294305 1.0021213 0.9342697 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8470762732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000058 0.002194 0.000022 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277149 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 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 -0.000113900 -0.000065499 -0.000095994 2 6 -0.000050530 -0.000024399 0.000086948 3 6 -0.000056251 0.000022116 0.000094021 4 6 -0.000113845 0.000067644 -0.000101721 5 1 0.000005362 -0.000015985 -0.000026722 6 1 0.000001454 0.000012478 -0.000033811 7 1 0.000003593 -0.000013001 -0.000035184 8 1 0.000006147 0.000015902 -0.000026908 9 6 0.000066909 0.000080229 -0.000035866 10 1 0.000042154 0.000015290 0.000016283 11 1 -0.000024678 0.000015309 0.000009822 12 6 0.000071803 -0.000079543 -0.000036430 13 1 0.000041695 -0.000015344 0.000016608 14 1 -0.000024826 -0.000015292 0.000009606 15 6 0.000099572 -0.000198231 -0.000092590 16 6 0.000012149 -0.000002000 0.000306097 17 6 0.000085452 0.000198631 -0.000083870 18 1 -0.000049612 0.000072685 0.000106163 19 1 -0.000007751 -0.000000238 -0.000180969 20 1 0.000162560 0.000000155 -0.000376594 21 1 -0.000047348 -0.000072141 0.000103625 22 8 -0.000050338 0.000159005 0.000188483 23 8 -0.000059771 -0.000157773 0.000189002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376594 RMS 0.000099631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371450 RMS 0.000069662 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07203 0.07504 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09512 0.10051 0.10655 0.10970 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18639 0.19000 Eigenvalues --- 0.23519 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29951 0.30413 0.31512 0.31905 Eigenvalues --- 0.32074 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37483 0.38794 0.39112 Eigenvalues --- 0.41535 0.41723 0.43840 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D82 1 0.56185 0.56182 -0.17440 0.17436 0.15275 D73 R17 D2 D31 D35 1 -0.15274 -0.12458 0.11762 -0.11761 0.11190 RFO step: Lambda0=2.230540628D-07 Lambda=-1.56855279D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03953443 RMS(Int)= 0.00176996 Iteration 2 RMS(Cart)= 0.00213434 RMS(Int)= 0.00050192 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00050192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61399 -0.00015 0.00000 0.00015 0.00007 2.61406 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05465 R4 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R5 2.86289 -0.00005 0.00000 -0.00003 0.00008 2.86297 R6 4.36391 0.00002 0.00000 -0.00581 -0.00584 4.35807 R7 2.61402 -0.00015 0.00000 -0.00016 -0.00024 2.61378 R8 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R9 2.86291 -0.00005 0.00000 -0.00025 -0.00013 2.86278 R10 4.36328 0.00002 0.00000 -0.00027 -0.00031 4.36297 R11 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R12 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07622 R13 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07558 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07627 R16 2.07552 -0.00002 0.00000 0.00010 0.00010 2.07561 R17 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R18 2.04247 -0.00002 0.00000 0.00049 0.00049 2.04297 R19 2.62580 0.00005 0.00000 -0.00031 -0.00029 2.62551 R20 2.08034 0.00006 0.00000 0.00403 0.00403 2.08438 R21 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R22 2.69054 -0.00012 0.00000 -0.00292 -0.00300 2.68754 R23 2.69050 -0.00011 0.00000 -0.00253 -0.00262 2.68788 R24 2.04246 -0.00002 0.00000 0.00061 0.00061 2.04307 R25 2.62573 0.00005 0.00000 0.00038 0.00042 2.62615 A1 2.06885 0.00000 0.00000 -0.00034 -0.00026 2.06860 A2 2.09676 -0.00003 0.00000 0.00047 0.00043 2.09719 A3 2.09069 0.00002 0.00000 0.00052 0.00046 2.09116 A4 2.07730 0.00002 0.00000 -0.00018 -0.00028 2.07702 A5 2.10392 -0.00002 0.00000 0.00035 0.00031 2.10423 A6 1.70764 0.00006 0.00000 -0.00234 -0.00221 1.70543 A7 2.02421 0.00000 0.00000 -0.00100 -0.00085 2.02336 A8 1.73457 0.00000 0.00000 0.00166 0.00169 1.73626 A9 1.63917 -0.00007 0.00000 0.00278 0.00262 1.64179 A10 2.07728 0.00002 0.00000 0.00000 -0.00011 2.07717 A11 2.10384 -0.00002 0.00000 0.00104 0.00100 2.10484 A12 1.70779 0.00006 0.00000 -0.00363 -0.00351 1.70428 A13 2.02419 0.00000 0.00000 -0.00083 -0.00069 2.02351 A14 1.73455 0.00000 0.00000 0.00172 0.00175 1.73630 A15 1.63931 -0.00007 0.00000 0.00158 0.00142 1.64073 A16 2.06881 0.00001 0.00000 0.00001 0.00010 2.06891 A17 2.09070 0.00002 0.00000 0.00043 0.00037 2.09107 A18 2.09678 -0.00003 0.00000 0.00031 0.00027 2.09705 A19 1.88585 -0.00003 0.00000 -0.00008 -0.00006 1.88579 A20 1.92354 0.00002 0.00000 -0.00018 -0.00017 1.92337 A21 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A22 1.83818 0.00001 0.00000 0.00001 0.00000 1.83819 A23 1.90480 0.00000 0.00000 0.00036 0.00035 1.90515 A24 1.93703 -0.00001 0.00000 -0.00010 -0.00006 1.93697 A25 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A26 1.88583 -0.00003 0.00000 0.00015 0.00017 1.88600 A27 1.92355 0.00002 0.00000 -0.00023 -0.00022 1.92333 A28 1.90481 0.00000 0.00000 0.00026 0.00025 1.90506 A29 1.93702 -0.00001 0.00000 -0.00001 0.00003 1.93705 A30 1.83821 0.00001 0.00000 -0.00018 -0.00019 1.83802 A31 1.86770 0.00000 0.00000 -0.00060 -0.00058 1.86712 A32 1.54724 -0.00014 0.00000 -0.00193 -0.00203 1.54520 A33 1.80919 0.00017 0.00000 -0.00694 -0.00640 1.80279 A34 2.21746 0.00009 0.00000 0.00136 0.00160 2.21905 A35 1.90696 -0.00005 0.00000 -0.00049 -0.00140 1.90556 A36 2.01743 -0.00004 0.00000 0.00435 0.00481 2.02224 A37 1.92233 0.00000 0.00000 -0.00066 -0.00070 1.92163 A38 1.91551 -0.00001 0.00000 0.00209 0.00273 1.91824 A39 1.91552 -0.00001 0.00000 0.00207 0.00271 1.91823 A40 1.91525 0.00006 0.00000 -0.00181 -0.00110 1.91416 A41 1.91529 0.00006 0.00000 -0.00219 -0.00147 1.91382 A42 1.87945 -0.00010 0.00000 0.00052 -0.00219 1.87725 A43 1.86754 0.00000 0.00000 0.00080 0.00082 1.86836 A44 1.54703 -0.00014 0.00000 -0.00004 -0.00015 1.54688 A45 1.80918 0.00017 0.00000 -0.00679 -0.00625 1.80293 A46 2.21757 0.00009 0.00000 0.00035 0.00059 2.21816 A47 1.90701 -0.00006 0.00000 -0.00096 -0.00184 1.90517 A48 2.01749 -0.00004 0.00000 0.00381 0.00428 2.02177 A49 1.86561 0.00010 0.00000 0.00172 -0.00172 1.86389 A50 1.86562 0.00011 0.00000 0.00165 -0.00183 1.86378 D1 2.98582 0.00000 0.00000 0.00255 0.00249 2.98831 D2 -0.58562 0.00000 0.00000 0.00014 0.00013 -0.58549 D3 1.14723 -0.00004 0.00000 0.00207 0.00193 1.14916 D4 0.09169 0.00001 0.00000 -0.00046 -0.00047 0.09123 D5 2.80344 0.00002 0.00000 -0.00287 -0.00283 2.80061 D6 -1.74689 -0.00003 0.00000 -0.00094 -0.00103 -1.74792 D7 -0.00005 0.00000 0.00000 0.00047 0.00047 0.00042 D8 -2.89501 0.00002 0.00000 -0.00299 -0.00294 -2.89795 D9 2.89496 -0.00002 0.00000 0.00346 0.00341 2.89837 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.55262 0.00001 0.00000 0.00047 0.00047 -1.55215 D12 2.73061 0.00001 0.00000 0.00060 0.00060 2.73120 D13 0.55471 0.00000 0.00000 0.00087 0.00084 0.55555 D14 1.17159 0.00002 0.00000 -0.00169 -0.00169 1.16989 D15 -0.82837 0.00002 0.00000 -0.00156 -0.00157 -0.82994 D16 -3.00427 0.00001 0.00000 -0.00129 -0.00133 -3.00560 D17 2.95924 -0.00001 0.00000 0.00143 0.00141 2.96065 D18 0.95928 -0.00002 0.00000 0.00156 0.00153 0.96081 D19 -1.21662 -0.00003 0.00000 0.00184 0.00177 -1.21484 D20 -0.99281 0.00003 0.00000 -0.00079 -0.00063 -0.99344 D21 3.04693 -0.00001 0.00000 -0.00132 -0.00139 3.04554 D22 1.02175 0.00005 0.00000 -0.00462 -0.00520 1.01655 D23 -3.10939 0.00000 0.00000 -0.00040 -0.00017 -3.10956 D24 0.93034 -0.00004 0.00000 -0.00093 -0.00092 0.92942 D25 -1.09484 0.00002 0.00000 -0.00422 -0.00473 -1.09957 D26 1.12912 0.00001 0.00000 -0.00026 -0.00015 1.12897 D27 -1.11433 -0.00003 0.00000 -0.00079 -0.00090 -1.11523 D28 -3.13950 0.00003 0.00000 -0.00408 -0.00471 3.13897 D29 -2.98593 0.00000 0.00000 -0.00156 -0.00149 -2.98742 D30 -0.09185 -0.00001 0.00000 0.00193 0.00194 -0.08991 D31 0.58580 0.00000 0.00000 -0.00188 -0.00187 0.58394 D32 -2.80330 -0.00002 0.00000 0.00161 0.00157 -2.80174 D33 -1.14728 0.00004 0.00000 -0.00175 -0.00160 -1.14888 D34 1.74680 0.00003 0.00000 0.00174 0.00183 1.74863 D35 -0.55509 0.00000 0.00000 0.00264 0.00267 -0.55242 D36 1.55224 -0.00001 0.00000 0.00308 0.00307 1.55531 D37 -2.73098 -0.00001 0.00000 0.00282 0.00282 -2.72815 D38 3.00417 -0.00001 0.00000 0.00215 0.00219 3.00636 D39 -1.17169 -0.00002 0.00000 0.00259 0.00259 -1.16910 D40 0.82828 -0.00002 0.00000 0.00233 0.00234 0.83063 D41 1.21647 0.00003 0.00000 -0.00046 -0.00039 1.21608 D42 -2.95939 0.00001 0.00000 -0.00002 0.00001 -2.95938 D43 -0.95941 0.00002 0.00000 -0.00027 -0.00024 -0.95965 D44 0.99265 -0.00003 0.00000 0.00221 0.00205 0.99470 D45 -3.04709 0.00001 0.00000 0.00281 0.00288 -3.04421 D46 -1.02192 -0.00005 0.00000 0.00617 0.00675 -1.01517 D47 3.10926 0.00000 0.00000 0.00165 0.00142 3.11068 D48 -0.93049 0.00004 0.00000 0.00226 0.00225 -0.92824 D49 1.09468 -0.00002 0.00000 0.00561 0.00612 1.10081 D50 -1.12925 -0.00001 0.00000 0.00143 0.00132 -1.12793 D51 1.11419 0.00003 0.00000 0.00203 0.00215 1.11634 D52 3.13936 -0.00003 0.00000 0.00538 0.00602 -3.13781 D53 0.00022 0.00000 0.00000 -0.00206 -0.00206 -0.00183 D54 -2.09623 0.00002 0.00000 -0.00244 -0.00241 -2.09864 D55 2.16873 0.00003 0.00000 -0.00236 -0.00235 2.16639 D56 2.09670 -0.00002 0.00000 -0.00190 -0.00192 2.09478 D57 0.00025 0.00000 0.00000 -0.00228 -0.00228 -0.00203 D58 -2.01797 0.00000 0.00000 -0.00221 -0.00222 -2.02019 D59 -2.16829 -0.00003 0.00000 -0.00174 -0.00175 -2.17004 D60 2.01844 0.00000 0.00000 -0.00212 -0.00211 2.01633 D61 0.00022 0.00000 0.00000 -0.00205 -0.00205 -0.00183 D62 0.00009 0.00000 0.00000 -0.00083 -0.00083 -0.00074 D63 1.77200 -0.00014 0.00000 -0.00005 -0.00007 1.77193 D64 -1.94803 -0.00018 0.00000 0.00708 0.00686 -1.94117 D65 -1.77217 0.00014 0.00000 0.00161 0.00163 -1.77054 D66 -0.00026 0.00000 0.00000 0.00239 0.00239 0.00213 D67 2.56289 -0.00003 0.00000 0.00953 0.00932 2.57221 D68 1.94828 0.00018 0.00000 -0.00939 -0.00917 1.93911 D69 -2.56299 0.00003 0.00000 -0.00861 -0.00841 -2.57140 D70 0.00016 0.00000 0.00000 -0.00148 -0.00148 -0.00132 D71 1.97715 0.00013 0.00000 0.08332 0.08315 2.06030 D72 -0.00936 0.00007 0.00000 0.08760 0.08749 0.07814 D73 -2.64561 0.00005 0.00000 0.07887 0.07895 -2.56667 D74 -2.09915 0.00019 0.00000 0.13386 0.13425 -1.96491 D75 2.06930 0.00016 0.00000 0.13451 0.13408 2.20338 D76 -0.01472 0.00010 0.00000 0.13786 0.13776 0.12304 D77 2.09925 -0.00019 0.00000 -0.13473 -0.13512 1.96413 D78 -2.06918 -0.00016 0.00000 -0.13563 -0.13520 -2.20438 D79 0.01482 -0.00011 0.00000 -0.13874 -0.13864 -0.12383 D80 -1.97724 -0.00013 0.00000 -0.08245 -0.08229 -2.05953 D81 0.00910 -0.00006 0.00000 -0.08527 -0.08516 -0.07606 D82 2.64575 -0.00005 0.00000 -0.08009 -0.08018 2.56557 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301676 0.001800 NO RMS Displacement 0.039420 0.001200 NO Predicted change in Energy=-9.036499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758034 -0.705514 1.524595 2 6 0 -1.093363 -1.365991 0.356327 3 6 0 -1.095054 1.366651 0.357259 4 6 0 -0.758704 0.705783 1.524835 5 1 0 -0.286235 -1.246014 2.341561 6 1 0 -0.957102 -2.444998 0.302051 7 1 0 -0.959019 2.445688 0.303173 8 1 0 -0.287388 1.246381 2.342029 9 6 0 -2.116790 -0.778866 -0.594022 10 1 0 -3.109307 -1.139265 -0.290471 11 1 0 -1.962676 -1.172456 -1.607784 12 6 0 -2.116721 0.779045 -0.594522 13 1 0 -3.109871 1.139646 -0.293208 14 1 0 -1.960725 1.172060 -1.608236 15 6 0 0.712966 0.691339 -0.909828 16 6 0 2.554327 -0.000925 0.197016 17 6 0 0.711974 -0.690963 -0.910009 18 1 0 0.368258 1.344450 -1.699372 19 1 0 3.526587 -0.000727 -0.323875 20 1 0 2.708317 -0.001448 1.281854 21 1 0 0.367763 -1.342639 -1.701032 22 8 0 1.802954 -1.147904 -0.180467 23 8 0 1.803222 1.146931 -0.179003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383302 0.000000 3 C 2.402108 2.732642 0.000000 4 C 1.411297 2.402011 1.383153 0.000000 5 H 1.087276 2.146393 3.379003 2.167897 0.000000 6 H 2.135426 1.088930 3.814544 3.385555 2.459111 7 H 3.385608 3.814416 1.088922 2.135382 4.270401 8 H 2.167857 3.378920 2.146184 1.087287 2.492395 9 C 2.517962 1.515018 2.559711 2.922009 3.490961 10 H 3.001847 2.129268 3.279693 3.496409 3.861182 11 H 3.388361 2.156593 3.325841 3.845859 4.291059 12 C 2.922431 2.559796 1.514916 2.518185 4.009006 13 H 3.498594 3.281222 2.129349 3.003582 4.539416 14 H 3.845306 3.324684 2.156483 3.387979 4.924621 15 C 3.168826 3.016385 2.308786 2.844927 3.914495 16 C 3.637396 3.898003 3.900503 3.638504 3.770691 17 C 2.844017 2.306190 3.017464 3.168952 3.446333 18 H 3.983071 3.702530 2.524184 3.474688 4.844379 19 H 4.719274 4.865240 4.867570 4.720234 4.815901 20 H 3.545452 4.143833 4.146348 3.546752 3.411637 21 H 3.475344 2.523521 3.703599 3.983864 4.096292 22 O 3.108312 2.953703 3.874350 3.592534 3.276425 23 O 3.590799 3.871894 2.955649 3.108238 4.055276 6 7 8 9 10 6 H 0.000000 7 H 4.890687 0.000000 8 H 4.270399 2.458935 0.000000 9 C 2.218968 3.541630 4.008583 0.000000 10 H 2.586118 4.222327 4.537025 1.098691 0.000000 11 H 2.505596 4.213080 4.925280 1.098352 1.746762 12 C 3.541612 2.218970 3.491160 1.557912 2.181190 13 H 4.223555 2.586036 3.862937 2.181144 2.278913 14 H 4.211836 2.505799 4.290708 2.204336 2.897925 15 C 3.754250 2.710101 3.447225 3.204490 4.283047 16 C 4.279563 4.282614 3.772558 4.801069 5.797432 17 C 2.707683 3.755343 3.915071 2.847715 3.897049 18 H 4.485777 2.642835 4.095414 3.450469 4.499701 19 H 5.144873 5.147698 4.817544 5.703173 6.732940 20 H 4.512899 4.516154 3.413986 5.234974 6.132829 21 H 2.642500 4.486491 4.845471 2.777825 3.757800 22 O 3.087586 4.558103 4.057723 3.958738 4.913500 23 O 4.555520 3.090184 3.276606 4.387189 5.419600 11 12 13 14 15 11 H 0.000000 12 C 2.204265 0.000000 13 H 2.896546 1.098713 0.000000 14 H 2.344516 1.098367 1.746679 0.000000 15 C 3.334656 2.848550 3.898113 2.804904 0.000000 16 C 5.003309 4.801414 5.798652 5.002052 2.257198 17 C 2.805793 3.203431 4.282297 3.331920 1.382302 18 H 3.431685 2.777679 3.757210 2.337132 1.081091 19 H 5.757897 5.703352 6.733793 5.756353 2.956139 20 H 5.615999 5.235547 6.134675 5.615131 3.043822 21 H 2.338504 3.449430 4.498627 3.428436 2.209578 22 O 4.027134 4.387303 5.420465 4.646077 2.258950 23 O 4.647898 3.959034 4.914426 4.026243 1.389363 16 17 18 19 20 16 C 0.000000 17 C 2.257415 0.000000 18 H 3.191429 2.210009 0.000000 19 H 1.103004 2.956692 3.698180 0.000000 20 H 1.095713 3.043860 4.021819 1.802202 0.000000 21 H 3.191214 1.081148 2.687090 3.698035 4.021765 22 O 1.422187 1.389699 3.252269 2.075450 2.066985 23 O 1.422365 2.258992 2.099919 2.075595 2.066900 21 22 23 21 H 0.000000 22 O 2.099955 0.000000 23 O 3.251934 2.294836 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.810107 -0.704311 1.471220 2 6 0 -1.098300 -1.366105 0.291178 3 6 0 -1.101156 1.366536 0.289269 4 6 0 -0.811369 0.706985 1.470002 5 1 0 -0.371045 -1.243782 2.306902 6 1 0 -0.959537 -2.445103 0.243475 7 1 0 -0.963518 2.445580 0.239558 8 1 0 -0.373245 1.248612 2.304795 9 6 0 -2.083250 -0.780392 -0.699829 10 1 0 -3.086936 -1.140938 -0.435740 11 1 0 -1.888662 -1.174922 -1.706237 12 6 0 -2.083805 0.777518 -0.701907 13 1 0 -3.088332 1.137969 -0.440809 14 1 0 -1.887663 1.169592 -1.708990 15 6 0 0.756243 0.690780 -0.904011 16 6 0 2.552277 0.000456 0.276096 17 6 0 0.755829 -0.691521 -0.902829 18 1 0 0.443030 1.342948 -1.707338 19 1 0 3.544540 0.000575 -0.205602 20 1 0 2.662877 0.001085 1.366213 21 1 0 0.443712 -1.344142 -1.706289 22 8 0 1.817032 -1.147240 -0.129891 23 8 0 1.816294 1.147596 -0.130745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400041 0.9974995 0.9283979 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5652741217 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000482 0.000517 -0.000185 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490425039 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0093 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 -0.000103251 -0.000195554 -0.000162339 2 6 -0.000044714 -0.000040951 0.000168994 3 6 0.000005113 0.000060730 0.000115151 4 6 -0.000112103 0.000180222 -0.000113953 5 1 0.000137718 0.000004959 -0.000062769 6 1 0.000045659 0.000014989 -0.000018561 7 1 0.000026070 -0.000010476 -0.000006251 8 1 0.000130904 -0.000003756 -0.000060994 9 6 0.000227797 0.000068995 -0.000068157 10 1 0.000003633 -0.000023598 0.000034107 11 1 0.000007628 0.000021302 0.000004941 12 6 0.000186162 -0.000075601 -0.000064858 13 1 0.000008154 0.000024289 0.000032584 14 1 0.000008583 -0.000021780 0.000006752 15 6 -0.000191631 0.000039917 -0.000558911 16 6 0.000052211 0.000025039 0.000166318 17 6 -0.000055178 -0.000043324 -0.000623511 18 1 -0.000185020 -0.000020367 0.000071646 19 1 -0.000223281 0.000004363 -0.000314621 20 1 -0.000089287 -0.000003693 -0.000217309 21 1 -0.000204011 0.000014619 0.000091960 22 8 0.000134400 -0.000480656 0.000791647 23 8 0.000234442 0.000460331 0.000788134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791647 RMS 0.000214463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469867 RMS 0.000107167 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07203 0.07503 Eigenvalues --- 0.07547 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10965 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23391 0.25508 0.25892 0.25956 0.28657 Eigenvalues --- 0.29608 0.29901 0.30413 0.31511 0.31905 Eigenvalues --- 0.32030 0.32719 0.33947 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37399 0.38793 0.39099 Eigenvalues --- 0.41533 0.41662 0.43838 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D82 1 0.56176 0.56171 0.17478 -0.17477 0.15241 D73 R17 D31 D2 D35 1 -0.15230 -0.12434 -0.11767 0.11765 0.11197 RFO step: Lambda0=5.497872751D-09 Lambda=-4.53380350D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05912191 RMS(Int)= 0.03286897 Iteration 2 RMS(Cart)= 0.04454942 RMS(Int)= 0.00460881 Iteration 3 RMS(Cart)= 0.00275850 RMS(Int)= 0.00390002 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00390002 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00390002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61406 -0.00017 0.00000 -0.00252 -0.00297 2.61109 R2 2.66697 0.00020 0.00000 -0.00036 -0.00133 2.66564 R3 2.05465 0.00001 0.00000 -0.00075 -0.00075 2.05390 R4 2.05778 -0.00001 0.00000 0.00005 0.00005 2.05783 R5 2.86297 -0.00011 0.00000 -0.00168 -0.00080 2.86217 R6 4.35807 -0.00028 0.00000 0.00136 0.00094 4.35900 R7 2.61378 -0.00014 0.00000 0.00011 -0.00036 2.61342 R8 2.05777 -0.00001 0.00000 0.00021 0.00021 2.05798 R9 2.86278 -0.00009 0.00000 0.00007 0.00097 2.86374 R10 4.36297 -0.00028 0.00000 -0.04230 -0.04266 4.32031 R11 2.05467 0.00001 0.00000 -0.00094 -0.00094 2.05373 R12 2.07622 0.00001 0.00000 0.00033 0.00033 2.07656 R13 2.07558 -0.00001 0.00000 0.00027 0.00027 2.07586 R14 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94585 R15 2.07627 0.00001 0.00000 -0.00008 -0.00008 2.07619 R16 2.07561 -0.00001 0.00000 0.00009 0.00009 2.07570 R17 2.61217 0.00020 0.00000 0.00172 0.00121 2.61338 R18 2.04297 -0.00001 0.00000 0.00178 0.00178 2.04474 R19 2.62551 0.00047 0.00000 0.01011 0.01060 2.63611 R20 2.08438 -0.00005 0.00000 0.00947 0.00947 2.09384 R21 2.07060 -0.00023 0.00000 -0.00724 -0.00724 2.06336 R22 2.68754 0.00009 0.00000 -0.00334 -0.00418 2.68336 R23 2.68788 0.00005 0.00000 -0.00665 -0.00712 2.68076 R24 2.04307 -0.00001 0.00000 0.00081 0.00081 2.04389 R25 2.62615 0.00041 0.00000 0.00428 0.00431 2.63046 A1 2.06860 0.00002 0.00000 0.00128 0.00192 2.07052 A2 2.09719 -0.00003 0.00000 -0.00062 -0.00092 2.09627 A3 2.09116 0.00000 0.00000 -0.00090 -0.00132 2.08984 A4 2.07702 0.00001 0.00000 -0.00001 -0.00079 2.07623 A5 2.10423 0.00000 0.00000 0.00558 0.00518 2.10941 A6 1.70543 -0.00004 0.00000 -0.01639 -0.01558 1.68985 A7 2.02336 0.00003 0.00000 0.00053 0.00163 2.02499 A8 1.73626 -0.00001 0.00000 0.00055 0.00085 1.73711 A9 1.64179 -0.00005 0.00000 0.00192 0.00067 1.64246 A10 2.07717 0.00001 0.00000 -0.00153 -0.00223 2.07494 A11 2.10484 -0.00001 0.00000 0.00074 0.00038 2.10522 A12 1.70428 -0.00004 0.00000 -0.00642 -0.00561 1.69867 A13 2.02351 0.00004 0.00000 -0.00107 0.00003 2.02354 A14 1.73630 0.00000 0.00000 0.00088 0.00116 1.73746 A15 1.64073 -0.00005 0.00000 0.01039 0.00915 1.64988 A16 2.06891 0.00001 0.00000 -0.00147 -0.00085 2.06806 A17 2.09107 0.00001 0.00000 -0.00017 -0.00058 2.09049 A18 2.09705 -0.00003 0.00000 0.00046 0.00017 2.09722 A19 1.88579 -0.00004 0.00000 0.00141 0.00151 1.88730 A20 1.92337 0.00000 0.00000 -0.00113 -0.00104 1.92233 A21 1.96894 0.00004 0.00000 -0.00010 -0.00042 1.96852 A22 1.83819 0.00002 0.00000 -0.00069 -0.00074 1.83745 A23 1.90515 -0.00001 0.00000 0.00038 0.00031 1.90545 A24 1.93697 -0.00001 0.00000 0.00015 0.00042 1.93738 A25 1.96894 0.00003 0.00000 -0.00021 -0.00050 1.96844 A26 1.88600 -0.00004 0.00000 0.00004 0.00012 1.88612 A27 1.92333 0.00000 0.00000 -0.00109 -0.00100 1.92233 A28 1.90506 0.00000 0.00000 0.00123 0.00114 1.90620 A29 1.93705 -0.00001 0.00000 -0.00052 -0.00027 1.93678 A30 1.83802 0.00001 0.00000 0.00067 0.00063 1.83864 A31 1.86712 0.00001 0.00000 0.00662 0.00682 1.87394 A32 1.54520 -0.00001 0.00000 0.00545 0.00492 1.55013 A33 1.80279 -0.00018 0.00000 -0.02947 -0.02490 1.77789 A34 2.21905 -0.00001 0.00000 -0.00020 0.00123 2.22028 A35 1.90556 0.00005 0.00000 -0.00729 -0.01413 1.89143 A36 2.02224 0.00006 0.00000 0.01623 0.01988 2.04213 A37 1.92163 0.00023 0.00000 0.00797 0.00766 1.92929 A38 1.91824 -0.00018 0.00000 0.00553 0.01009 1.92833 A39 1.91823 -0.00018 0.00000 0.00559 0.01012 1.92834 A40 1.91416 -0.00014 0.00000 -0.00759 -0.00153 1.91263 A41 1.91382 -0.00014 0.00000 -0.00435 0.00169 1.91551 A42 1.87725 0.00041 0.00000 -0.00757 -0.02916 1.84810 A43 1.86836 0.00001 0.00000 -0.00462 -0.00430 1.86407 A44 1.54688 -0.00002 0.00000 -0.00938 -0.00979 1.53709 A45 1.80293 -0.00020 0.00000 -0.03168 -0.02731 1.77561 A46 2.21816 -0.00001 0.00000 0.00786 0.00915 2.22731 A47 1.90517 0.00006 0.00000 -0.00340 -0.01073 1.89444 A48 2.02177 0.00005 0.00000 0.02059 0.02402 2.04578 A49 1.86389 -0.00027 0.00000 -0.01941 -0.04595 1.81795 A50 1.86378 -0.00027 0.00000 -0.01837 -0.04398 1.81980 D1 2.98831 -0.00002 0.00000 -0.00392 -0.00439 2.98392 D2 -0.58549 0.00009 0.00000 0.01207 0.01204 -0.57345 D3 1.14916 0.00001 0.00000 0.00547 0.00430 1.15347 D4 0.09123 0.00002 0.00000 -0.00270 -0.00277 0.08845 D5 2.80061 0.00014 0.00000 0.01329 0.01366 2.81427 D6 -1.74792 0.00005 0.00000 0.00669 0.00592 -1.74200 D7 0.00042 0.00000 0.00000 -0.00451 -0.00450 -0.00409 D8 -2.89795 0.00005 0.00000 0.00080 0.00118 -2.89677 D9 2.89837 -0.00005 0.00000 -0.00568 -0.00606 2.89231 D10 0.00000 0.00000 0.00000 -0.00037 -0.00038 -0.00037 D11 -1.55215 -0.00007 0.00000 -0.01804 -0.01807 -1.57022 D12 2.73120 -0.00007 0.00000 -0.01741 -0.01748 2.71373 D13 0.55555 -0.00008 0.00000 -0.01666 -0.01692 0.53863 D14 1.16989 0.00003 0.00000 -0.00270 -0.00270 1.16719 D15 -0.82994 0.00004 0.00000 -0.00206 -0.00211 -0.83205 D16 -3.00560 0.00002 0.00000 -0.00132 -0.00155 -3.00715 D17 2.96065 0.00000 0.00000 -0.00100 -0.00110 2.95955 D18 0.96081 0.00001 0.00000 -0.00036 -0.00051 0.96030 D19 -1.21484 -0.00001 0.00000 0.00038 0.00005 -1.21479 D20 -0.99344 0.00000 0.00000 -0.00952 -0.00832 -1.00176 D21 3.04554 0.00002 0.00000 -0.01342 -0.01359 3.03195 D22 1.01655 -0.00002 0.00000 -0.02945 -0.03379 0.98277 D23 -3.10956 0.00001 0.00000 -0.00510 -0.00347 -3.11303 D24 0.92942 0.00002 0.00000 -0.00900 -0.00873 0.92069 D25 -1.09957 -0.00001 0.00000 -0.02503 -0.02893 -1.12850 D26 1.12897 -0.00002 0.00000 -0.00616 -0.00544 1.12354 D27 -1.11523 0.00000 0.00000 -0.01006 -0.01070 -1.12593 D28 3.13897 -0.00004 0.00000 -0.02609 -0.03090 3.10807 D29 -2.98742 0.00001 0.00000 -0.00385 -0.00338 -2.99081 D30 -0.08991 -0.00003 0.00000 -0.00927 -0.00920 -0.09911 D31 0.58394 -0.00009 0.00000 0.00131 0.00137 0.58531 D32 -2.80174 -0.00013 0.00000 -0.00411 -0.00445 -2.80619 D33 -1.14888 0.00000 0.00000 -0.00718 -0.00608 -1.15496 D34 1.74863 -0.00005 0.00000 -0.01261 -0.01189 1.73674 D35 -0.55242 0.00008 0.00000 -0.00659 -0.00636 -0.55878 D36 1.55531 0.00007 0.00000 -0.00515 -0.00516 1.55015 D37 -2.72815 0.00007 0.00000 -0.00491 -0.00488 -2.73303 D38 3.00636 -0.00001 0.00000 -0.00145 -0.00121 3.00515 D39 -1.16910 -0.00002 0.00000 -0.00002 0.00000 -1.16910 D40 0.83063 -0.00003 0.00000 0.00022 0.00028 0.83091 D41 1.21608 0.00000 0.00000 -0.00760 -0.00724 1.20884 D42 -2.95938 -0.00001 0.00000 -0.00616 -0.00603 -2.96541 D43 -0.95965 -0.00001 0.00000 -0.00592 -0.00575 -0.96540 D44 0.99470 0.00000 0.00000 0.00031 -0.00090 0.99380 D45 -3.04421 -0.00002 0.00000 0.00351 0.00376 -3.04046 D46 -1.01517 0.00002 0.00000 0.01902 0.02322 -0.99196 D47 3.11068 0.00000 0.00000 -0.00284 -0.00448 3.10620 D48 -0.92824 -0.00002 0.00000 0.00036 0.00017 -0.92806 D49 1.10081 0.00002 0.00000 0.01587 0.01963 1.12044 D50 -1.12793 0.00002 0.00000 -0.00147 -0.00217 -1.13011 D51 1.11634 0.00000 0.00000 0.00173 0.00248 1.11882 D52 -3.13781 0.00004 0.00000 0.01724 0.02194 -3.11587 D53 -0.00183 0.00000 0.00000 0.01325 0.01324 0.01140 D54 -2.09864 0.00003 0.00000 0.01249 0.01262 -2.08603 D55 2.16639 0.00002 0.00000 0.01125 0.01134 2.17772 D56 2.09478 -0.00003 0.00000 0.01522 0.01508 2.10986 D57 -0.00203 0.00000 0.00000 0.01446 0.01446 0.01243 D58 -2.02019 -0.00001 0.00000 0.01322 0.01318 -2.00701 D59 -2.17004 -0.00002 0.00000 0.01470 0.01461 -2.15544 D60 2.01633 0.00001 0.00000 0.01394 0.01399 2.03032 D61 -0.00183 0.00000 0.00000 0.01270 0.01271 0.01088 D62 -0.00074 0.00000 0.00000 0.00536 0.00536 0.00463 D63 1.77193 -0.00003 0.00000 -0.00737 -0.00714 1.76479 D64 -1.94117 0.00020 0.00000 0.04581 0.04358 -1.89759 D65 -1.77054 0.00001 0.00000 -0.00736 -0.00755 -1.77809 D66 0.00213 -0.00001 0.00000 -0.02009 -0.02005 -0.01792 D67 2.57221 0.00021 0.00000 0.03310 0.03067 2.60288 D68 1.93911 -0.00018 0.00000 -0.02880 -0.02644 1.91267 D69 -2.57140 -0.00021 0.00000 -0.04153 -0.03895 -2.61035 D70 -0.00132 0.00002 0.00000 0.01166 0.01177 0.01045 D71 2.06030 0.00000 0.00000 0.21735 0.21404 2.27434 D72 0.07814 0.00006 0.00000 0.22704 0.22347 0.30161 D73 -2.56667 -0.00009 0.00000 0.21317 0.21209 -2.35458 D74 -1.96491 0.00022 0.00000 0.37702 0.37978 -1.58513 D75 2.20338 0.00014 0.00000 0.36846 0.36473 2.56810 D76 0.12304 0.00015 0.00000 0.38240 0.38021 0.50325 D77 1.96413 -0.00021 0.00000 -0.37015 -0.37295 1.59118 D78 -2.20438 -0.00013 0.00000 -0.35950 -0.35575 -2.56012 D79 -0.12383 -0.00014 0.00000 -0.37550 -0.37336 -0.49719 D80 -2.05953 -0.00002 0.00000 -0.22345 -0.21988 -2.27942 D81 -0.07606 -0.00008 0.00000 -0.24539 -0.24157 -0.31763 D82 2.56557 0.00009 0.00000 -0.20241 -0.20077 2.36479 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686799 0.001800 NO RMS Displacement 0.100810 0.001200 NO Predicted change in Energy=-4.846770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825546 -0.707444 1.539353 2 6 0 -1.129814 -1.368579 0.364835 3 6 0 -1.116555 1.363788 0.360865 4 6 0 -0.820838 0.703144 1.539292 5 1 0 -0.377459 -1.248051 2.368973 6 1 0 -0.991481 -2.447616 0.316110 7 1 0 -0.977185 2.442826 0.313443 8 1 0 -0.369665 1.241393 2.368652 9 6 0 -2.111186 -0.778999 -0.626779 10 1 0 -3.116503 -1.140028 -0.368896 11 1 0 -1.912563 -1.170366 -1.633792 12 6 0 -2.110376 0.779872 -0.622947 13 1 0 -3.111585 1.141356 -0.350937 14 1 0 -1.922272 1.175338 -1.630287 15 6 0 0.722329 0.691619 -0.819579 16 6 0 2.609132 0.004881 0.130198 17 6 0 0.729574 -0.691302 -0.820396 18 1 0 0.415750 1.344883 -1.625833 19 1 0 3.384256 0.002699 -0.661555 20 1 0 3.071756 0.006284 1.119231 21 1 0 0.417312 -1.352626 -1.617236 22 8 0 1.764171 -1.129057 0.001545 23 8 0 1.764124 1.136249 -0.005387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381728 0.000000 3 C 2.400734 2.732402 0.000000 4 C 1.410595 2.401427 1.382965 0.000000 5 H 1.086880 2.144093 3.376458 2.166129 0.000000 6 H 2.133555 1.088958 3.813718 3.384166 2.455652 7 H 3.383793 3.814806 1.089035 2.133927 4.267019 8 H 2.166455 3.377138 2.145702 1.086787 2.489456 9 C 2.519944 1.514593 2.560521 2.924655 3.492900 10 H 3.012811 2.130148 3.286554 3.508353 3.874269 11 H 3.385964 2.155573 3.321779 3.843223 4.287739 12 C 2.922061 2.559894 1.515428 2.518745 4.008374 13 H 3.495316 3.277121 2.129855 3.002086 4.536808 14 H 3.846335 3.328666 2.156242 3.388563 4.924768 15 C 3.149263 3.012919 2.286209 2.818824 3.890850 16 C 3.780231 3.990133 3.972478 3.773303 3.937217 17 C 2.826141 2.306685 3.004491 3.149029 3.421632 18 H 3.971306 3.703296 2.509040 3.458178 4.828143 19 H 4.803201 4.828116 4.811986 4.797621 4.989887 20 H 3.984329 4.484702 4.467649 3.976726 3.877150 21 H 3.453261 2.514450 3.693851 3.965208 4.066012 22 O 3.041257 2.926516 3.826482 3.521916 3.194597 23 O 3.534376 3.845270 2.912769 3.042308 3.988590 6 7 8 9 10 6 H 0.000000 7 H 4.890464 0.000000 8 H 4.267126 2.456910 0.000000 9 C 2.219698 3.542617 4.010921 0.000000 10 H 2.587419 4.228370 4.550874 1.098866 0.000000 11 H 2.506367 4.209728 4.921043 1.098496 1.746525 12 C 3.542659 2.219542 3.491811 1.558877 2.182396 13 H 4.221435 2.586675 3.863198 2.182809 2.281461 14 H 4.216708 2.505555 4.290275 2.205029 2.894515 15 C 3.752563 2.690504 3.414603 3.198233 4.277227 16 C 4.360472 4.340372 3.925923 4.844470 5.860274 17 C 2.708932 3.744513 3.887629 2.848701 3.898399 18 H 4.487147 2.628029 4.072284 3.448825 4.497942 19 H 5.109496 5.091857 4.980807 5.550869 6.606916 20 H 4.814200 4.793741 3.863925 5.525225 6.467078 21 H 2.630879 4.480804 4.820328 2.775492 3.753851 22 O 3.071020 4.513387 3.971835 3.941538 4.894724 23 O 4.532196 3.053452 3.193770 4.367188 5.397600 11 12 13 14 15 11 H 0.000000 12 C 2.205531 0.000000 13 H 2.903003 1.098672 0.000000 14 H 2.345727 1.098412 1.747099 0.000000 15 C 3.327549 2.840892 3.888545 2.808050 0.000000 16 C 4.993855 4.841652 5.852322 5.000290 2.221196 17 C 2.805709 3.204474 4.281767 3.342538 1.382940 18 H 3.427475 2.776028 3.756178 2.344166 1.082031 19 H 5.511589 5.549456 6.602194 5.520214 2.754167 20 H 5.814385 5.521604 6.456275 5.819523 3.122255 21 H 2.337052 3.453313 4.502952 3.444478 2.215453 22 O 4.024227 4.364185 5.389992 4.643595 2.252674 23 O 4.635752 3.939560 4.887941 4.028814 1.394970 16 17 18 19 20 16 C 0.000000 17 C 2.218342 0.000000 18 H 3.112905 2.212073 0.000000 19 H 1.108014 2.748491 3.397546 0.000000 20 H 1.091884 3.120032 4.047418 1.808002 0.000000 21 H 3.114551 1.081578 2.697524 3.398968 4.047340 22 O 1.419974 1.391980 3.253764 2.084526 2.061068 23 O 1.418597 2.252660 2.118369 2.083344 2.061914 21 22 23 21 H 0.000000 22 O 2.117655 0.000000 23 O 3.256756 2.265317 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.839764 -0.714650 1.458320 2 6 0 -1.120605 -1.367640 0.273456 3 6 0 -1.099688 1.364649 0.286792 4 6 0 -0.831144 0.695891 1.467148 5 1 0 -0.411073 -1.261665 2.293967 6 1 0 -0.984252 -2.446753 0.220985 7 1 0 -0.956341 2.443550 0.249091 8 1 0 -0.396371 1.227701 2.309322 9 6 0 -2.078847 -0.769106 -0.735267 10 1 0 -3.090460 -1.128796 -0.501241 11 1 0 -1.859759 -1.154828 -1.740212 12 6 0 -2.073797 0.789704 -0.721708 13 1 0 -3.079603 1.152411 -0.468968 14 1 0 -1.863037 1.190828 -1.722303 15 6 0 0.762218 0.694434 -0.858140 16 6 0 2.626307 -0.003629 0.127553 17 6 0 0.765644 -0.688471 -0.867417 18 1 0 0.474813 1.353548 -1.666693 19 1 0 3.418223 -0.003179 -0.647406 20 1 0 3.067615 -0.009671 1.126263 21 1 0 0.468711 -1.343956 -1.674869 22 8 0 1.781158 -1.134292 -0.026238 23 8 0 1.787541 1.131005 -0.019057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698407 0.9967846 0.9246160 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6524854221 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003507 0.000924 0.001391 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489922727 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0093 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 -0.000289865 -0.000080793 0.000579633 2 6 0.000252528 -0.000308791 -0.000462945 3 6 -0.000142845 0.000148494 -0.000031514 4 6 -0.000192154 0.000202156 0.000132600 5 1 0.000109736 0.000004805 -0.000033046 6 1 -0.000200371 -0.000000878 -0.000043407 7 1 -0.000033695 -0.000037005 -0.000134075 8 1 0.000166055 -0.000014456 -0.000047444 9 6 0.000021610 0.000473099 0.000001686 10 1 0.000127146 0.000008646 0.000079479 11 1 0.000040130 0.000124504 0.000101553 12 6 0.000375675 -0.000419595 -0.000005463 13 1 0.000087414 -0.000018386 0.000095491 14 1 0.000017250 -0.000120501 0.000083399 15 6 -0.001863451 0.001584859 -0.000745665 16 6 -0.001609842 -0.000248813 0.003308305 17 6 -0.003421437 -0.001540378 -0.000335172 18 1 -0.000030274 0.000056111 0.000023428 19 1 -0.002272063 -0.000088018 0.000296890 20 1 -0.000707062 0.000118757 0.000681949 21 1 0.000114044 0.000011762 -0.000131580 22 8 0.005323825 -0.001861041 -0.001748151 23 8 0.004127648 0.002005461 -0.001665949 ------------------------------------------------------------------- Cartesian Forces: Max 0.005323825 RMS 0.001209710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002722212 RMS 0.000562591 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 --- -0.03889 0.00022 0.00188 0.00290 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03481 Eigenvalues --- 0.03606 0.04079 0.04362 0.04639 0.05188 Eigenvalues --- 0.05188 0.05472 0.07198 0.07202 0.07503 Eigenvalues --- 0.07547 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10955 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18547 0.18958 Eigenvalues --- 0.22671 0.25196 0.25516 0.25889 0.28330 Eigenvalues --- 0.28657 0.29879 0.30407 0.31507 0.31776 Eigenvalues --- 0.31908 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36915 0.38790 0.39040 Eigenvalues --- 0.41431 0.41519 0.43835 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 -0.56242 -0.56130 0.17512 -0.17469 0.15576 D82 R17 D2 D31 D35 1 -0.15490 0.12353 -0.11778 0.11776 -0.11204 RFO step: Lambda0=1.000702383D-05 Lambda=-1.73586634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05534903 RMS(Int)= 0.00370556 Iteration 2 RMS(Cart)= 0.00445266 RMS(Int)= 0.00123124 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00123123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 0.00059 0.00000 0.00196 0.00180 2.61289 R2 2.66564 0.00053 0.00000 0.00267 0.00232 2.66796 R3 2.05390 0.00002 0.00000 0.00039 0.00039 2.05429 R4 2.05783 -0.00002 0.00000 -0.00012 -0.00012 2.05772 R5 2.86217 -0.00014 0.00000 -0.00046 -0.00018 2.86199 R6 4.35900 -0.00020 0.00000 -0.00231 -0.00244 4.35657 R7 2.61342 0.00028 0.00000 -0.00020 -0.00037 2.61305 R8 2.05798 -0.00004 0.00000 -0.00027 -0.00027 2.05770 R9 2.86374 -0.00026 0.00000 -0.00193 -0.00164 2.86211 R10 4.32031 -0.00022 0.00000 0.02805 0.02795 4.34826 R11 2.05373 0.00003 0.00000 0.00054 0.00054 2.05427 R12 2.07656 -0.00010 0.00000 -0.00027 -0.00027 2.07629 R13 2.07586 -0.00013 0.00000 -0.00035 -0.00035 2.07551 R14 2.94585 -0.00023 0.00000 -0.00343 -0.00269 2.94316 R15 2.07619 -0.00006 0.00000 0.00011 0.00011 2.07630 R16 2.07570 -0.00012 0.00000 -0.00032 -0.00032 2.07538 R17 2.61338 0.00206 0.00000 0.00147 0.00128 2.61466 R18 2.04474 0.00003 0.00000 -0.00115 -0.00115 2.04360 R19 2.63611 0.00205 0.00000 -0.00184 -0.00168 2.63443 R20 2.09384 -0.00180 0.00000 -0.00760 -0.00760 2.08625 R21 2.06336 0.00032 0.00000 0.00361 0.00361 2.06697 R22 2.68336 -0.00061 0.00000 0.00142 0.00118 2.68454 R23 2.68076 -0.00025 0.00000 0.00432 0.00424 2.68500 R24 2.04389 0.00006 0.00000 -0.00046 -0.00046 2.04342 R25 2.63046 0.00272 0.00000 0.00383 0.00380 2.63426 A1 2.07052 -0.00005 0.00000 -0.00139 -0.00118 2.06934 A2 2.09627 0.00001 0.00000 0.00021 0.00011 2.09639 A3 2.08984 0.00004 0.00000 0.00040 0.00026 2.09010 A4 2.07623 0.00013 0.00000 0.00176 0.00150 2.07773 A5 2.10941 -0.00028 0.00000 -0.00251 -0.00262 2.10679 A6 1.68985 0.00018 0.00000 0.00762 0.00789 1.69774 A7 2.02499 0.00013 0.00000 -0.00195 -0.00158 2.02340 A8 1.73711 -0.00001 0.00000 -0.00057 -0.00048 1.73663 A9 1.64246 -0.00013 0.00000 -0.00070 -0.00111 1.64135 A10 2.07494 0.00012 0.00000 0.00281 0.00257 2.07751 A11 2.10522 -0.00023 0.00000 -0.00007 -0.00019 2.10504 A12 1.69867 0.00020 0.00000 0.00091 0.00119 1.69986 A13 2.02354 0.00012 0.00000 -0.00035 0.00000 2.02354 A14 1.73746 -0.00011 0.00000 -0.00196 -0.00188 1.73557 A15 1.64988 -0.00013 0.00000 -0.00480 -0.00521 1.64467 A16 2.06806 0.00006 0.00000 0.00061 0.00081 2.06887 A17 2.09049 -0.00002 0.00000 -0.00028 -0.00041 2.09008 A18 2.09722 -0.00004 0.00000 -0.00036 -0.00045 2.09677 A19 1.88730 -0.00013 0.00000 -0.00129 -0.00125 1.88605 A20 1.92233 -0.00004 0.00000 0.00017 0.00020 1.92253 A21 1.96852 0.00022 0.00000 0.00109 0.00098 1.96950 A22 1.83745 0.00008 0.00000 0.00060 0.00058 1.83803 A23 1.90545 -0.00006 0.00000 0.00012 0.00010 1.90555 A24 1.93738 -0.00008 0.00000 -0.00075 -0.00067 1.93672 A25 1.96844 0.00030 0.00000 0.00124 0.00115 1.96959 A26 1.88612 -0.00016 0.00000 -0.00109 -0.00106 1.88506 A27 1.92233 -0.00004 0.00000 0.00084 0.00087 1.92320 A28 1.90620 -0.00010 0.00000 -0.00067 -0.00070 1.90550 A29 1.93678 -0.00011 0.00000 -0.00035 -0.00026 1.93652 A30 1.83864 0.00009 0.00000 -0.00012 -0.00013 1.83851 A31 1.87394 -0.00015 0.00000 -0.00495 -0.00490 1.86904 A32 1.55013 0.00028 0.00000 -0.00251 -0.00273 1.54739 A33 1.77789 0.00015 0.00000 0.00710 0.00856 1.78645 A34 2.22028 -0.00020 0.00000 -0.00044 0.00007 2.22035 A35 1.89143 0.00001 0.00000 0.01225 0.01009 1.90152 A36 2.04213 0.00004 0.00000 -0.01205 -0.01088 2.03125 A37 1.92929 0.00120 0.00000 0.00290 0.00274 1.93203 A38 1.92833 -0.00169 0.00000 -0.01591 -0.01425 1.91408 A39 1.92834 -0.00161 0.00000 -0.01546 -0.01381 1.91453 A40 1.91263 -0.00006 0.00000 0.00061 0.00223 1.91486 A41 1.91551 -0.00018 0.00000 -0.00278 -0.00118 1.91433 A42 1.84810 0.00237 0.00000 0.03169 0.02498 1.87308 A43 1.86407 -0.00008 0.00000 0.00321 0.00332 1.86739 A44 1.53709 0.00033 0.00000 0.00750 0.00733 1.54442 A45 1.77561 0.00036 0.00000 0.01154 0.01284 1.78846 A46 2.22731 -0.00024 0.00000 -0.00601 -0.00557 2.22174 A47 1.89444 -0.00018 0.00000 0.00930 0.00696 1.90140 A48 2.04578 0.00012 0.00000 -0.01530 -0.01415 2.03163 A49 1.81795 -0.00057 0.00000 0.03888 0.03031 1.84825 A50 1.81980 -0.00053 0.00000 0.03641 0.02827 1.84807 D1 2.98392 0.00010 0.00000 0.00279 0.00264 2.98656 D2 -0.57345 0.00007 0.00000 -0.00501 -0.00503 -0.57848 D3 1.15347 -0.00003 0.00000 -0.00162 -0.00200 1.15146 D4 0.08845 0.00013 0.00000 0.00624 0.00623 0.09468 D5 2.81427 0.00010 0.00000 -0.00156 -0.00144 2.81283 D6 -1.74200 0.00000 0.00000 0.00183 0.00158 -1.74042 D7 -0.00409 0.00004 0.00000 0.00433 0.00433 0.00024 D8 -2.89677 0.00004 0.00000 0.00451 0.00463 -2.89214 D9 2.89231 0.00001 0.00000 0.00086 0.00074 2.89305 D10 -0.00037 0.00001 0.00000 0.00104 0.00104 0.00067 D11 -1.57022 0.00001 0.00000 0.00571 0.00571 -1.56451 D12 2.71373 0.00001 0.00000 0.00562 0.00560 2.71933 D13 0.53863 -0.00002 0.00000 0.00567 0.00560 0.54423 D14 1.16719 -0.00002 0.00000 -0.00102 -0.00102 1.16617 D15 -0.83205 -0.00002 0.00000 -0.00112 -0.00113 -0.83318 D16 -3.00715 -0.00004 0.00000 -0.00106 -0.00113 -3.00828 D17 2.95955 -0.00007 0.00000 -0.00238 -0.00242 2.95713 D18 0.96030 -0.00007 0.00000 -0.00247 -0.00253 0.95777 D19 -1.21479 -0.00010 0.00000 -0.00242 -0.00253 -1.21733 D20 -1.00176 0.00007 0.00000 0.00324 0.00363 -0.99814 D21 3.03195 0.00022 0.00000 0.00629 0.00620 3.03815 D22 0.98277 0.00000 0.00000 0.01952 0.01808 1.00085 D23 -3.11303 -0.00011 0.00000 -0.00050 0.00005 -3.11298 D24 0.92069 0.00004 0.00000 0.00255 0.00262 0.92330 D25 -1.12850 -0.00018 0.00000 0.01579 0.01450 -1.11400 D26 1.12354 -0.00021 0.00000 0.00175 0.00200 1.12554 D27 -1.12593 -0.00006 0.00000 0.00480 0.00457 -1.12136 D28 3.10807 -0.00029 0.00000 0.01804 0.01646 3.12453 D29 -2.99081 -0.00008 0.00000 0.00249 0.00264 -2.98816 D30 -0.09911 -0.00008 0.00000 0.00232 0.00234 -0.09677 D31 0.58531 -0.00013 0.00000 -0.00362 -0.00360 0.58170 D32 -2.80619 -0.00013 0.00000 -0.00379 -0.00390 -2.81009 D33 -1.15496 -0.00006 0.00000 0.00152 0.00187 -1.15308 D34 1.73674 -0.00005 0.00000 0.00135 0.00158 1.73831 D35 -0.55878 0.00004 0.00000 0.00354 0.00361 -0.55518 D36 1.55015 0.00000 0.00000 0.00274 0.00273 1.55288 D37 -2.73303 0.00000 0.00000 0.00244 0.00244 -2.73058 D38 3.00515 -0.00001 0.00000 -0.00315 -0.00307 3.00208 D39 -1.16910 -0.00005 0.00000 -0.00395 -0.00395 -1.17305 D40 0.83091 -0.00005 0.00000 -0.00425 -0.00423 0.82667 D41 1.20884 0.00016 0.00000 0.00161 0.00175 1.21059 D42 -2.96541 0.00012 0.00000 0.00082 0.00087 -2.96454 D43 -0.96540 0.00011 0.00000 0.00052 0.00058 -0.96482 D44 0.99380 -0.00003 0.00000 0.00093 0.00054 0.99434 D45 -3.04046 -0.00017 0.00000 -0.00163 -0.00151 -3.04197 D46 -0.99196 -0.00005 0.00000 -0.01394 -0.01258 -1.00453 D47 3.10620 0.00012 0.00000 0.00362 0.00308 3.10927 D48 -0.92806 -0.00002 0.00000 0.00106 0.00103 -0.92704 D49 1.12044 0.00010 0.00000 -0.01125 -0.01004 1.11040 D50 -1.13011 0.00020 0.00000 0.00180 0.00156 -1.12854 D51 1.11882 0.00005 0.00000 -0.00075 -0.00048 1.11834 D52 -3.11587 0.00017 0.00000 -0.01306 -0.01155 -3.12742 D53 0.01140 -0.00002 0.00000 -0.00453 -0.00453 0.00688 D54 -2.08603 0.00006 0.00000 -0.00349 -0.00345 -2.08948 D55 2.17772 0.00006 0.00000 -0.00276 -0.00273 2.17499 D56 2.10986 -0.00008 0.00000 -0.00536 -0.00541 2.10445 D57 0.01243 -0.00001 0.00000 -0.00433 -0.00433 0.00810 D58 -2.00701 0.00000 0.00000 -0.00359 -0.00361 -2.01062 D59 -2.15544 -0.00007 0.00000 -0.00499 -0.00502 -2.16045 D60 2.03032 0.00001 0.00000 -0.00395 -0.00394 2.02638 D61 0.01088 0.00002 0.00000 -0.00322 -0.00322 0.00766 D62 0.00463 0.00001 0.00000 -0.00235 -0.00235 0.00228 D63 1.76479 0.00027 0.00000 0.00768 0.00772 1.77251 D64 -1.89759 -0.00029 0.00000 -0.02103 -0.02169 -1.91928 D65 -1.77809 -0.00015 0.00000 0.00542 0.00542 -1.77267 D66 -0.01792 0.00012 0.00000 0.01545 0.01548 -0.00244 D67 2.60288 -0.00044 0.00000 -0.01326 -0.01393 2.58895 D68 1.91267 0.00011 0.00000 0.00898 0.00971 1.92238 D69 -2.61035 0.00038 0.00000 0.01901 0.01978 -2.59057 D70 0.01045 -0.00018 0.00000 -0.00971 -0.00963 0.00082 D71 2.27434 -0.00133 0.00000 -0.11578 -0.11658 2.15776 D72 0.30161 -0.00123 0.00000 -0.11797 -0.11882 0.18279 D73 -2.35458 -0.00092 0.00000 -0.11796 -0.11804 -2.47262 D74 -1.58513 -0.00008 0.00000 -0.19887 -0.19785 -1.78298 D75 2.56810 -0.00044 0.00000 -0.19251 -0.19349 2.37461 D76 0.50325 -0.00152 0.00000 -0.20721 -0.20753 0.29572 D77 1.59118 -0.00012 0.00000 0.19307 0.19202 1.78321 D78 -2.56012 0.00021 0.00000 0.18467 0.18569 -2.37443 D79 -0.49719 0.00137 0.00000 0.20170 0.20198 -0.29521 D80 -2.27942 0.00148 0.00000 0.12038 0.12129 -2.15813 D81 -0.31763 0.00148 0.00000 0.13251 0.13350 -0.18413 D82 2.36479 0.00088 0.00000 0.10936 0.10973 2.47452 Item Value Threshold Converged? Maximum Force 0.002722 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.360416 0.001800 NO RMS Displacement 0.055266 0.001200 NO Predicted change in Energy=-1.143226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788583 -0.706456 1.530268 2 6 0 -1.111601 -1.367318 0.359488 3 6 0 -1.107043 1.366224 0.358446 4 6 0 -0.786030 0.705366 1.529882 5 1 0 -0.323076 -1.246567 2.350837 6 1 0 -0.975683 -2.446411 0.306758 7 1 0 -0.968715 2.444985 0.305338 8 1 0 -0.318025 1.244215 2.349849 9 6 0 -2.115181 -0.778043 -0.609679 10 1 0 -3.113594 -1.140388 -0.328479 11 1 0 -1.939044 -1.168723 -1.620934 12 6 0 -2.116375 0.779409 -0.606332 13 1 0 -3.113046 1.138946 -0.315495 14 1 0 -1.948585 1.174468 -1.617232 15 6 0 0.716395 0.690856 -0.871820 16 6 0 2.581202 0.001526 0.174113 17 6 0 0.717737 -0.692760 -0.870691 18 1 0 0.388533 1.343966 -1.668960 19 1 0 3.467429 0.001014 -0.484222 20 1 0 2.881032 0.003277 1.226009 21 1 0 0.389577 -1.348944 -1.665055 22 8 0 1.784806 -1.143595 -0.095247 23 8 0 1.783246 1.145215 -0.097970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382680 0.000000 3 C 2.402204 2.733545 0.000000 4 C 1.411824 2.402465 1.382767 0.000000 5 H 1.087084 2.145186 3.378002 2.167564 0.000000 6 H 2.135281 1.088897 3.815247 3.386104 2.458411 7 H 3.385924 3.815364 1.088890 2.135218 4.269481 8 H 2.167546 3.378077 2.145488 1.087075 2.490787 9 C 2.518801 1.514497 2.559588 2.923161 3.492251 10 H 3.008141 2.129030 3.283476 3.503979 3.870013 11 H 3.386343 2.155498 3.322067 3.843084 4.288633 12 C 2.921623 2.559455 1.514563 2.517680 4.008160 13 H 3.495064 3.277612 2.128356 3.001402 4.536952 14 H 3.845807 3.326956 2.155984 3.387612 4.924354 15 C 3.160295 3.015587 2.301000 2.832961 3.901234 16 C 3.700789 3.942701 3.936944 3.697533 3.838058 17 C 2.834394 2.305395 3.013306 3.158927 3.430486 18 H 3.978051 3.703520 2.519448 3.466988 4.834875 19 H 4.761546 4.853009 4.847647 4.758638 4.895094 20 H 3.749982 4.309351 4.302909 3.746012 3.618516 21 H 3.465680 2.520447 3.702238 3.976163 4.079920 22 O 3.075015 2.940410 3.855881 3.559340 3.230650 23 O 3.562885 3.860341 2.934439 3.073199 4.019188 6 7 8 9 10 6 H 0.000000 7 H 4.891401 0.000000 8 H 4.269362 2.458713 0.000000 9 C 2.218505 3.541123 4.009751 0.000000 10 H 2.584546 4.225770 4.546974 1.098725 0.000000 11 H 2.505303 4.208438 4.921086 1.098313 1.746657 12 C 3.541302 2.218651 3.491291 1.557456 2.181116 13 H 4.220225 2.586374 3.863584 2.181084 2.279371 14 H 4.214147 2.504124 4.289676 2.203455 2.894251 15 C 3.754279 2.702271 3.428613 3.200656 4.279893 16 C 4.319886 4.311568 3.831921 4.824735 5.829859 17 C 2.707277 3.751347 3.898276 2.846194 3.895312 18 H 4.486814 2.636706 4.081667 3.448707 4.498199 19 H 5.133886 5.125990 4.889496 5.638103 6.681086 20 H 4.660499 4.650819 3.610666 5.379810 6.297614 21 H 2.637502 4.485678 4.831629 2.777330 3.755282 22 O 3.078837 4.540953 4.012734 3.950717 4.903950 23 O 4.547007 3.070073 3.227532 4.377043 5.408896 11 12 13 14 15 11 H 0.000000 12 C 2.203652 0.000000 13 H 2.899619 1.098730 0.000000 14 H 2.343213 1.098245 1.746926 0.000000 15 C 3.327245 2.846561 3.895497 2.809206 0.000000 16 C 5.002429 4.825082 5.827341 5.010357 2.246477 17 C 2.801408 3.204583 4.282322 3.339631 1.383616 18 H 3.425423 2.778932 3.759648 2.343827 1.081424 19 H 5.647154 5.639120 6.680270 5.656316 2.862569 20 H 5.719423 5.379026 6.292451 5.725461 3.091813 21 H 2.336001 3.454067 4.503252 3.440479 2.212875 22 O 4.024352 4.379311 5.408092 4.650598 2.260482 23 O 4.639954 3.949594 4.901126 4.029340 1.394080 16 17 18 19 20 16 C 0.000000 17 C 2.246363 0.000000 18 H 3.163362 2.212207 0.000000 19 H 1.103994 2.862078 3.561843 0.000000 20 H 1.093794 3.092000 4.048561 1.807970 0.000000 21 H 3.163784 1.081333 2.692913 3.562293 4.048963 22 O 1.420599 1.393988 3.257930 2.071872 2.064642 23 O 1.420841 2.260655 2.110151 2.072404 2.064479 21 22 23 21 H 0.000000 22 O 2.110244 0.000000 23 O 3.258666 2.288812 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.819105 -0.707836 1.466351 2 6 0 -1.108019 -1.367121 0.285810 3 6 0 -1.101927 1.366417 0.288187 4 6 0 -0.815766 0.703984 1.467737 5 1 0 -0.378157 -1.249191 2.299568 6 1 0 -0.971207 -2.446230 0.235791 7 1 0 -0.961508 2.445159 0.240453 8 1 0 -0.371709 1.241587 2.301720 9 6 0 -2.082424 -0.776111 -0.711659 10 1 0 -3.088853 -1.138205 -0.460289 11 1 0 -1.876925 -1.165696 -1.717782 12 6 0 -2.082859 0.781336 -0.706476 13 1 0 -3.087431 1.141112 -0.444556 14 1 0 -1.885282 1.177494 -1.711546 15 6 0 0.756428 0.691439 -0.888896 16 6 0 2.589385 -0.000221 0.210438 17 6 0 0.756975 -0.692177 -0.889390 18 1 0 0.452441 1.345685 -1.694521 19 1 0 3.494534 -0.000471 -0.421628 20 1 0 2.858243 0.000109 1.270675 21 1 0 0.451888 -1.347228 -1.693822 22 8 0 1.800600 -1.144555 -0.083533 23 8 0 1.800380 1.144257 -0.083551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523021 0.9972957 0.9259616 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8391229918 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002488 -0.001352 -0.000965 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576755 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0093 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 0.000028503 0.000076751 -0.000140808 2 6 0.000083706 0.000105439 0.000097724 3 6 -0.000011820 -0.000073016 0.000119193 4 6 0.000087422 -0.000094243 -0.000087313 5 1 -0.000014378 0.000005031 0.000014620 6 1 0.000027209 -0.000006601 0.000054829 7 1 0.000035515 0.000007525 0.000036356 8 1 -0.000010157 -0.000006259 0.000009589 9 6 -0.000030837 -0.000074007 -0.000002122 10 1 -0.000007285 -0.000006144 -0.000008558 11 1 -0.000010690 -0.000017888 -0.000018905 12 6 -0.000035492 0.000066762 -0.000005448 13 1 -0.000009433 0.000006673 -0.000037278 14 1 0.000015638 0.000020393 -0.000018109 15 6 0.000804708 -0.000331700 0.000283965 16 6 -0.000286845 0.000123059 -0.001225592 17 6 0.000970018 0.000342191 0.000385457 18 1 -0.000095000 0.000013630 0.000070595 19 1 0.000602741 0.000032322 0.000272336 20 1 -0.000230947 -0.000032363 -0.000128835 21 1 -0.000052808 -0.000004080 0.000042115 22 8 -0.001050648 0.000057226 0.000146552 23 8 -0.000809119 -0.000210702 0.000139637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225592 RMS 0.000298318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968987 RMS 0.000150811 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00189 0.00405 0.00446 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04641 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07203 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10114 0.10658 0.10960 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18980 Eigenvalues --- 0.23124 0.25513 0.25777 0.25891 0.28658 Eigenvalues --- 0.29151 0.29884 0.30411 0.31509 0.31909 Eigenvalues --- 0.31962 0.32745 0.33963 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37265 0.38792 0.39083 Eigenvalues --- 0.41527 0.41588 0.43838 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.56249 0.56125 0.17449 -0.17442 -0.15664 D82 R17 D31 D2 D35 1 0.15619 -0.12390 -0.11776 0.11756 0.11211 RFO step: Lambda0=5.808262734D-07 Lambda=-2.16547605D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00611681 RMS(Int)= 0.00002466 Iteration 2 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61289 -0.00013 0.00000 0.00078 0.00078 2.61367 R2 2.66796 -0.00015 0.00000 -0.00075 -0.00074 2.66722 R3 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05426 R4 2.05772 0.00001 0.00000 0.00008 0.00008 2.05780 R5 2.86199 0.00002 0.00000 0.00075 0.00075 2.86273 R6 4.35657 -0.00004 0.00000 -0.01794 -0.01794 4.33862 R7 2.61305 -0.00008 0.00000 -0.00057 -0.00057 2.61248 R8 2.05770 0.00001 0.00000 0.00004 0.00004 2.05775 R9 2.86211 0.00002 0.00000 -0.00031 -0.00031 2.86179 R10 4.34826 -0.00003 0.00000 0.01133 0.01133 4.35959 R11 2.05427 0.00000 0.00000 0.00006 0.00006 2.05433 R12 2.07629 0.00001 0.00000 -0.00009 -0.00009 2.07620 R13 2.07551 0.00002 0.00000 -0.00006 -0.00006 2.07545 R14 2.94316 0.00002 0.00000 0.00037 0.00037 2.94353 R15 2.07630 0.00000 0.00000 0.00007 0.00007 2.07637 R16 2.07538 0.00003 0.00000 0.00026 0.00026 2.07564 R17 2.61466 -0.00031 0.00000 -0.00042 -0.00043 2.61423 R18 2.04360 -0.00001 0.00000 -0.00030 -0.00030 2.04329 R19 2.63443 -0.00086 0.00000 -0.00436 -0.00436 2.63007 R20 2.08625 0.00032 0.00000 0.00097 0.00097 2.08722 R21 2.06697 -0.00019 0.00000 -0.00045 -0.00045 2.06653 R22 2.68454 -0.00008 0.00000 -0.00063 -0.00063 2.68391 R23 2.68500 -0.00023 0.00000 0.00001 0.00001 2.68501 R24 2.04342 -0.00001 0.00000 0.00034 0.00034 2.04377 R25 2.63426 -0.00097 0.00000 -0.00121 -0.00121 2.63305 A1 2.06934 0.00001 0.00000 -0.00114 -0.00115 2.06820 A2 2.09639 0.00000 0.00000 0.00074 0.00074 2.09713 A3 2.09010 -0.00001 0.00000 0.00038 0.00038 2.09048 A4 2.07773 -0.00002 0.00000 -0.00095 -0.00096 2.07677 A5 2.10679 0.00005 0.00000 -0.00242 -0.00245 2.10434 A6 1.69774 -0.00006 0.00000 0.00382 0.00383 1.70157 A7 2.02340 -0.00002 0.00000 -0.00001 -0.00001 2.02339 A8 1.73663 0.00001 0.00000 -0.00068 -0.00068 1.73596 A9 1.64135 0.00005 0.00000 0.00501 0.00501 1.64636 A10 2.07751 -0.00002 0.00000 -0.00017 -0.00017 2.07734 A11 2.10504 0.00006 0.00000 0.00251 0.00249 2.10752 A12 1.69986 -0.00007 0.00000 -0.00342 -0.00341 1.69645 A13 2.02354 -0.00003 0.00000 0.00041 0.00041 2.02395 A14 1.73557 0.00001 0.00000 0.00043 0.00044 1.73601 A15 1.64467 0.00004 0.00000 -0.00353 -0.00353 1.64114 A16 2.06887 -0.00001 0.00000 0.00076 0.00076 2.06963 A17 2.09008 -0.00001 0.00000 0.00003 0.00003 2.09011 A18 2.09677 0.00001 0.00000 -0.00035 -0.00034 2.09642 A19 1.88605 0.00002 0.00000 -0.00078 -0.00077 1.88528 A20 1.92253 0.00001 0.00000 0.00046 0.00047 1.92301 A21 1.96950 -0.00004 0.00000 -0.00025 -0.00029 1.96921 A22 1.83803 -0.00001 0.00000 0.00065 0.00064 1.83867 A23 1.90555 0.00001 0.00000 0.00017 0.00019 1.90574 A24 1.93672 0.00002 0.00000 -0.00020 -0.00019 1.93653 A25 1.96959 -0.00006 0.00000 -0.00047 -0.00050 1.96908 A26 1.88506 0.00003 0.00000 0.00153 0.00155 1.88660 A27 1.92320 0.00001 0.00000 -0.00060 -0.00059 1.92261 A28 1.90550 0.00001 0.00000 -0.00013 -0.00012 1.90538 A29 1.93652 0.00003 0.00000 0.00040 0.00041 1.93692 A30 1.83851 -0.00002 0.00000 -0.00071 -0.00071 1.83780 A31 1.86904 0.00002 0.00000 -0.00339 -0.00340 1.86564 A32 1.54739 -0.00001 0.00000 -0.00588 -0.00587 1.54152 A33 1.78645 -0.00023 0.00000 -0.00067 -0.00066 1.78580 A34 2.22035 0.00002 0.00000 0.00251 0.00248 2.22283 A35 1.90152 0.00011 0.00000 0.00102 0.00101 1.90253 A36 2.03125 -0.00003 0.00000 0.00208 0.00206 2.03331 A37 1.93203 -0.00020 0.00000 -0.00234 -0.00234 1.92970 A38 1.91408 0.00039 0.00000 0.00401 0.00400 1.91808 A39 1.91453 0.00034 0.00000 0.00360 0.00359 1.91813 A40 1.91486 -0.00030 0.00000 -0.00212 -0.00212 1.91273 A41 1.91433 -0.00025 0.00000 -0.00307 -0.00307 1.91126 A42 1.87308 0.00002 0.00000 0.00001 0.00000 1.87308 A43 1.86739 0.00000 0.00000 0.00361 0.00359 1.87099 A44 1.54442 0.00001 0.00000 0.00480 0.00481 1.54924 A45 1.78846 -0.00025 0.00000 -0.00210 -0.00209 1.78637 A46 2.22174 0.00000 0.00000 -0.00297 -0.00299 2.21875 A47 1.90140 0.00017 0.00000 -0.00032 -0.00032 1.90108 A48 2.03163 -0.00006 0.00000 -0.00043 -0.00043 2.03120 A49 1.84825 -0.00022 0.00000 -0.00056 -0.00056 1.84769 A50 1.84807 -0.00019 0.00000 -0.00093 -0.00093 1.84714 D1 2.98656 -0.00001 0.00000 0.00253 0.00253 2.98909 D2 -0.57848 -0.00001 0.00000 -0.00650 -0.00649 -0.58497 D3 1.15146 0.00003 0.00000 0.00126 0.00126 1.15273 D4 0.09468 -0.00002 0.00000 0.00259 0.00259 0.09726 D5 2.81283 -0.00001 0.00000 -0.00644 -0.00643 2.80639 D6 -1.74042 0.00002 0.00000 0.00132 0.00132 -1.73910 D7 0.00024 0.00001 0.00000 0.00134 0.00134 0.00158 D8 -2.89214 -0.00001 0.00000 -0.00060 -0.00061 -2.89274 D9 2.89305 0.00002 0.00000 0.00133 0.00133 2.89438 D10 0.00067 0.00000 0.00000 -0.00061 -0.00061 0.00006 D11 -1.56451 -0.00001 0.00000 0.01534 0.01534 -1.54916 D12 2.71933 -0.00001 0.00000 0.01476 0.01476 2.73408 D13 0.54423 -0.00001 0.00000 0.01487 0.01487 0.55909 D14 1.16617 -0.00001 0.00000 0.00639 0.00639 1.17256 D15 -0.83318 -0.00001 0.00000 0.00581 0.00581 -0.82738 D16 -3.00828 -0.00001 0.00000 0.00591 0.00591 -3.00237 D17 2.95713 0.00002 0.00000 0.00820 0.00821 2.96533 D18 0.95777 0.00002 0.00000 0.00762 0.00762 0.96540 D19 -1.21733 0.00002 0.00000 0.00772 0.00773 -1.20960 D20 -0.99814 -0.00003 0.00000 0.00515 0.00516 -0.99297 D21 3.03815 -0.00003 0.00000 0.00578 0.00577 3.04392 D22 1.00085 0.00005 0.00000 0.00526 0.00526 1.00611 D23 -3.11298 0.00001 0.00000 0.00528 0.00528 -3.10770 D24 0.92330 0.00001 0.00000 0.00590 0.00589 0.92920 D25 -1.11400 0.00009 0.00000 0.00539 0.00539 -1.10861 D26 1.12554 0.00003 0.00000 0.00427 0.00428 1.12982 D27 -1.12136 0.00002 0.00000 0.00490 0.00489 -1.11647 D28 3.12453 0.00010 0.00000 0.00438 0.00438 3.12890 D29 -2.98816 0.00001 0.00000 0.00324 0.00324 -2.98492 D30 -0.09677 0.00003 0.00000 0.00525 0.00524 -0.09152 D31 0.58170 -0.00001 0.00000 -0.00410 -0.00411 0.57759 D32 -2.81009 0.00000 0.00000 -0.00209 -0.00210 -2.81219 D33 -1.15308 -0.00002 0.00000 0.00162 0.00163 -1.15146 D34 1.73831 -0.00001 0.00000 0.00363 0.00363 1.74195 D35 -0.55518 0.00002 0.00000 0.01271 0.01271 -0.54247 D36 1.55288 0.00002 0.00000 0.01329 0.01329 1.56617 D37 -2.73058 0.00002 0.00000 0.01299 0.01299 -2.71759 D38 3.00208 0.00000 0.00000 0.00574 0.00573 3.00781 D39 -1.17305 0.00000 0.00000 0.00632 0.00632 -1.16673 D40 0.82667 0.00000 0.00000 0.00602 0.00602 0.83269 D41 1.21059 -0.00002 0.00000 0.00699 0.00698 1.21757 D42 -2.96454 -0.00002 0.00000 0.00757 0.00757 -2.95698 D43 -0.96482 -0.00002 0.00000 0.00727 0.00727 -0.95755 D44 0.99434 0.00001 0.00000 0.00533 0.00532 0.99966 D45 -3.04197 0.00003 0.00000 0.00507 0.00508 -3.03689 D46 -1.00453 -0.00002 0.00000 0.00578 0.00578 -0.99875 D47 3.10927 -0.00003 0.00000 0.00433 0.00433 3.11360 D48 -0.92704 0.00000 0.00000 0.00407 0.00408 -0.92296 D49 1.11040 -0.00006 0.00000 0.00478 0.00478 1.11518 D50 -1.12854 -0.00004 0.00000 0.00404 0.00403 -1.12451 D51 1.11834 -0.00002 0.00000 0.00378 0.00378 1.12212 D52 -3.12742 -0.00008 0.00000 0.00448 0.00448 -3.12293 D53 0.00688 -0.00001 0.00000 -0.01681 -0.01681 -0.00993 D54 -2.08948 -0.00002 0.00000 -0.01835 -0.01835 -2.10783 D55 2.17499 -0.00002 0.00000 -0.01764 -0.01765 2.15735 D56 2.10445 0.00000 0.00000 -0.01784 -0.01784 2.08661 D57 0.00810 -0.00001 0.00000 -0.01938 -0.01938 -0.01128 D58 -2.01062 -0.00001 0.00000 -0.01867 -0.01868 -2.02929 D59 -2.16045 0.00000 0.00000 -0.01707 -0.01706 -2.17751 D60 2.02638 -0.00001 0.00000 -0.01861 -0.01860 2.00778 D61 0.00766 -0.00001 0.00000 -0.01790 -0.01790 -0.01024 D62 0.00228 0.00000 0.00000 -0.00616 -0.00616 -0.00389 D63 1.77251 0.00002 0.00000 0.00192 0.00190 1.77441 D64 -1.91928 0.00022 0.00000 -0.00533 -0.00533 -1.92461 D65 -1.77267 -0.00001 0.00000 0.00339 0.00340 -1.76927 D66 -0.00244 0.00001 0.00000 0.01147 0.01147 0.00903 D67 2.58895 0.00021 0.00000 0.00423 0.00424 2.59319 D68 1.92238 -0.00019 0.00000 -0.00808 -0.00809 1.91429 D69 -2.59057 -0.00018 0.00000 -0.00001 -0.00002 -2.59059 D70 0.00082 0.00002 0.00000 -0.00725 -0.00725 -0.00643 D71 2.15776 0.00014 0.00000 0.00329 0.00328 2.16105 D72 0.18279 0.00018 0.00000 0.00703 0.00703 0.18982 D73 -2.47262 0.00001 0.00000 -0.00325 -0.00325 -2.47587 D74 -1.78298 -0.00032 0.00000 -0.00656 -0.00657 -1.78955 D75 2.37461 -0.00014 0.00000 -0.00487 -0.00487 2.36975 D76 0.29572 0.00031 0.00000 -0.00002 -0.00002 0.29571 D77 1.78321 0.00037 0.00000 0.00249 0.00250 1.78570 D78 -2.37443 0.00018 0.00000 -0.00007 -0.00007 -2.37451 D79 -0.29521 -0.00030 0.00000 -0.00431 -0.00432 -0.29952 D80 -2.15813 -0.00015 0.00000 0.00141 0.00141 -2.15672 D81 -0.18413 -0.00020 0.00000 0.00436 0.00436 -0.17977 D82 2.47452 -0.00002 0.00000 -0.00290 -0.00292 2.47161 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.029772 0.001800 NO RMS Displacement 0.006117 0.001200 NO Predicted change in Energy=-1.060860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783824 -0.704886 1.529214 2 6 0 -1.103566 -1.365145 0.356707 3 6 0 -1.111940 1.367576 0.359789 4 6 0 -0.787401 0.706541 1.529797 5 1 0 -0.316574 -1.243885 2.349504 6 1 0 -0.965151 -2.443960 0.303907 7 1 0 -0.975174 2.446587 0.307254 8 1 0 -0.322725 1.246898 2.350706 9 6 0 -2.115887 -0.779228 -0.606001 10 1 0 -3.111657 -1.139121 -0.312724 11 1 0 -1.950072 -1.174563 -1.617157 12 6 0 -2.115032 0.778417 -0.609797 13 1 0 -3.113848 1.140460 -0.329472 14 1 0 -1.938444 1.169081 -1.621053 15 6 0 0.718903 0.692692 -0.870974 16 6 0 2.579107 -0.003413 0.173060 17 6 0 0.714757 -0.690691 -0.872101 18 1 0 0.388924 1.350446 -1.663189 19 1 0 3.469768 -0.001464 -0.480130 20 1 0 2.874880 -0.006013 1.225857 21 1 0 0.386940 -1.341816 -1.671006 22 8 0 1.781627 -1.146394 -0.100388 23 8 0 1.781767 1.142146 -0.092932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383094 0.000000 3 C 2.402147 2.732736 0.000000 4 C 1.411431 2.401663 1.382466 0.000000 5 H 1.087069 2.145996 3.378061 2.167431 0.000000 6 H 2.135096 1.088939 3.814770 3.385271 2.458719 7 H 3.385496 3.814215 1.088913 2.134861 4.268972 8 H 2.167238 3.377649 2.145035 1.087107 2.490791 9 C 2.517748 1.514892 2.559184 2.921304 3.491194 10 H 3.000017 2.128768 3.276380 3.493353 3.861466 11 H 3.388270 2.156161 3.327649 3.846254 4.290398 12 C 2.923639 2.559697 1.514397 2.519053 4.010188 13 H 3.505570 3.284833 2.129389 3.009571 4.548268 14 H 3.843055 3.321273 2.155514 3.386251 4.921197 15 C 3.157897 3.010530 2.306996 2.834227 3.897951 16 C 3.693308 3.930664 3.941865 3.698397 3.828922 17 C 2.830594 2.295900 3.015102 3.158773 3.427595 18 H 3.973810 3.698911 2.518993 3.463165 4.830112 19 H 4.756608 4.845133 4.855078 4.760732 4.887415 20 H 3.737187 4.293099 4.304830 3.743316 3.602817 21 H 3.466666 2.516699 3.702914 3.977434 4.082771 22 O 3.071167 2.929356 3.860639 3.562411 3.227060 23 O 3.553188 3.848874 2.937569 3.069792 4.007702 6 7 8 9 10 6 H 0.000000 7 H 4.890559 0.000000 8 H 4.269020 2.457772 0.000000 9 C 2.218886 3.541347 4.007833 0.000000 10 H 2.586567 4.219743 4.534875 1.098678 0.000000 11 H 2.504380 4.215034 4.925004 1.098281 1.747021 12 C 3.541298 2.218794 3.492336 1.557650 2.181391 13 H 4.226834 2.585597 3.871053 2.181191 2.279643 14 H 4.207948 2.505649 4.288528 2.204024 2.901025 15 C 3.748996 2.708185 3.430940 3.205120 4.282566 16 C 4.305247 4.318961 3.837453 4.822011 5.823282 17 C 2.697969 3.753567 3.900911 2.844502 3.892998 18 H 4.483359 2.635324 4.077808 3.453583 4.502862 19 H 5.123379 5.135216 4.894389 5.640949 6.681126 20 H 4.641058 4.656394 3.613827 5.372273 6.284091 21 H 2.634986 4.485629 4.835207 2.777568 3.758484 22 O 3.064624 4.547047 4.020448 3.947286 4.897894 23 O 4.534666 3.076108 3.226642 4.375685 5.403525 11 12 13 14 15 11 H 0.000000 12 C 2.203660 0.000000 13 H 2.893413 1.098768 0.000000 14 H 2.343676 1.098381 1.746589 0.000000 15 C 3.341685 2.847235 3.896627 2.801974 0.000000 16 C 5.008984 4.822764 5.828440 5.000184 2.243864 17 C 2.809012 3.199185 4.278525 3.325531 1.383390 18 H 3.442193 2.776085 3.753972 2.334804 1.081264 19 H 5.660711 5.640480 6.683613 5.649835 2.863891 20 H 5.720874 5.374400 6.292719 5.714353 3.087576 21 H 2.343608 3.446943 4.496323 3.422646 2.211215 22 O 4.028269 4.375882 5.408128 4.638186 2.259518 23 O 4.649411 3.947719 4.901326 4.021921 1.391775 16 17 18 19 20 16 C 0.000000 17 C 2.245109 0.000000 18 H 3.162538 2.213195 0.000000 19 H 1.104509 2.866839 3.566356 0.000000 20 H 1.093559 3.088098 4.045559 1.806739 0.000000 21 H 3.161881 1.081515 2.692274 3.566308 4.045494 22 O 1.420265 1.393348 3.258248 2.074823 2.062667 23 O 1.420848 2.259405 2.109291 2.075360 2.062128 21 22 23 21 H 0.000000 22 O 2.109545 0.000000 23 O 3.256674 2.288553 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.812378 -0.699663 1.469720 2 6 0 -1.096805 -1.365418 0.291237 3 6 0 -1.109620 1.367274 0.282398 4 6 0 -0.818220 0.711746 1.464168 5 1 0 -0.368343 -1.234389 2.305554 6 1 0 -0.955192 -2.444206 0.247096 7 1 0 -0.973103 2.446287 0.229255 8 1 0 -0.378495 1.256363 2.295935 9 6 0 -2.081608 -0.785312 -0.703015 10 1 0 -3.084918 -1.145672 -0.437303 11 1 0 -1.885803 -1.184629 -1.707220 12 6 0 -2.083126 0.772302 -0.713439 13 1 0 -3.090254 1.133810 -0.463847 14 1 0 -1.877802 1.158994 -1.720788 15 6 0 0.757343 0.690343 -0.891673 16 6 0 2.587478 0.001850 0.209013 17 6 0 0.755436 -0.693038 -0.887010 18 1 0 0.449514 1.344177 -1.695957 19 1 0 3.496770 0.002569 -0.417986 20 1 0 2.852488 0.004205 1.269973 21 1 0 0.452050 -1.348094 -1.692326 22 8 0 1.800118 -1.143644 -0.082638 23 8 0 1.796393 1.144904 -0.084959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530091 0.9986122 0.9270991 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0861764991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002486 -0.000179 -0.000976 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583732 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0093 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 0.000037733 -0.000049071 -0.000096886 2 6 -0.000117033 0.000039199 0.000113790 3 6 0.000129915 0.000069245 -0.000092524 4 6 -0.000045802 -0.000010898 0.000098575 5 1 0.000041664 0.000007638 -0.000021312 6 1 0.000033834 0.000007289 -0.000013661 7 1 -0.000054752 0.000011330 0.000039717 8 1 -0.000000428 0.000002345 -0.000004869 9 6 0.000115458 -0.000028564 -0.000010355 10 1 -0.000008487 -0.000001985 -0.000005783 11 1 0.000005995 0.000002360 -0.000006189 12 6 -0.000083489 -0.000019185 -0.000011833 13 1 0.000015586 0.000007482 0.000004387 14 1 0.000000374 -0.000007802 0.000009403 15 6 -0.000464169 -0.000044932 0.000003963 16 6 0.000128827 0.000078062 0.000144534 17 6 0.000216735 -0.000002031 -0.000303613 18 1 0.000022042 -0.000027897 -0.000054258 19 1 -0.000029513 0.000026649 -0.000030696 20 1 0.000030520 -0.000035531 0.000031231 21 1 -0.000050666 -0.000009764 0.000035346 22 8 -0.000229663 0.000034689 0.000107839 23 8 0.000305320 -0.000048629 0.000063191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464169 RMS 0.000100255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317465 RMS 0.000040276 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00004 0.00258 0.00400 0.00471 Eigenvalues --- 0.01344 0.01444 0.01500 0.01603 0.02304 Eigenvalues --- 0.02372 0.02528 0.02837 0.03216 0.03505 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07203 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09194 0.09443 Eigenvalues --- 0.09549 0.10145 0.10659 0.10959 0.11804 Eigenvalues --- 0.11868 0.12633 0.14565 0.18600 0.18980 Eigenvalues --- 0.23122 0.25514 0.25791 0.25892 0.28658 Eigenvalues --- 0.29172 0.29885 0.30411 0.31509 0.31910 Eigenvalues --- 0.31967 0.32751 0.33968 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37317 0.38792 0.39092 Eigenvalues --- 0.41531 0.41592 0.43839 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.56281 0.56101 0.17473 -0.17422 -0.15644 D82 R17 D31 D2 D35 1 0.15625 -0.12379 -0.11810 0.11710 0.11226 RFO step: Lambda0=3.930044866D-10 Lambda=-4.00504598D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.12725433 RMS(Int)= 0.08535445 Iteration 2 RMS(Cart)= 0.06712573 RMS(Int)= 0.02043515 Iteration 3 RMS(Cart)= 0.01650308 RMS(Int)= 0.00579208 Iteration 4 RMS(Cart)= 0.00039439 RMS(Int)= 0.00577817 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00577817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 -0.00007 0.00000 -0.01013 -0.01045 2.60321 R2 2.66722 0.00001 0.00000 0.00084 0.00043 2.66765 R3 2.05426 0.00000 0.00000 0.00085 0.00085 2.05511 R4 2.05780 0.00000 0.00000 -0.00206 -0.00206 2.05574 R5 2.86273 -0.00004 0.00000 -0.00351 -0.00226 2.86047 R6 4.33862 -0.00004 0.00000 0.03168 0.03075 4.36937 R7 2.61248 0.00006 0.00000 0.00943 0.00943 2.62192 R8 2.05775 0.00000 0.00000 0.00202 0.00202 2.05977 R9 2.86179 0.00004 0.00000 0.00244 0.00288 2.86468 R10 4.35959 -0.00001 0.00000 -0.05041 -0.05054 4.30905 R11 2.05433 0.00000 0.00000 -0.00133 -0.00133 2.05300 R12 2.07620 0.00001 0.00000 0.00275 0.00275 2.07895 R13 2.07545 0.00000 0.00000 -0.00530 -0.00530 2.07015 R14 2.94353 0.00003 0.00000 0.00048 0.00250 2.94603 R15 2.07637 -0.00001 0.00000 -0.00267 -0.00267 2.07370 R16 2.07564 -0.00001 0.00000 0.00459 0.00459 2.08023 R17 2.61423 -0.00006 0.00000 -0.00184 -0.00688 2.60735 R18 2.04329 0.00002 0.00000 0.00214 0.00214 2.04543 R19 2.63007 0.00032 0.00000 0.02158 0.02020 2.65027 R20 2.08722 0.00000 0.00000 0.00002 0.00002 2.08724 R21 2.06653 0.00004 0.00000 0.00196 0.00196 2.06848 R22 2.68391 0.00010 0.00000 0.00663 0.00961 2.69352 R23 2.68501 -0.00002 0.00000 -0.00517 -0.00268 2.68233 R24 2.04377 0.00000 0.00000 -0.00200 -0.00200 2.04176 R25 2.63305 -0.00001 0.00000 0.00281 0.00199 2.63504 A1 2.06820 0.00003 0.00000 -0.00257 -0.01020 2.05799 A2 2.09713 -0.00001 0.00000 0.00974 0.01327 2.11040 A3 2.09048 -0.00001 0.00000 -0.00117 0.00259 2.09307 A4 2.07677 -0.00001 0.00000 0.01038 0.01049 2.08726 A5 2.10434 0.00002 0.00000 -0.04367 -0.05244 2.05189 A6 1.70157 -0.00001 0.00000 0.00563 0.01032 1.71189 A7 2.02339 0.00000 0.00000 0.02132 0.03034 2.05373 A8 1.73596 -0.00002 0.00000 -0.04260 -0.04106 1.69489 A9 1.64636 -0.00001 0.00000 0.06439 0.05753 1.70389 A10 2.07734 -0.00001 0.00000 -0.01376 -0.01376 2.06358 A11 2.10752 -0.00001 0.00000 0.04593 0.03582 2.14334 A12 1.69645 -0.00002 0.00000 -0.01713 -0.01209 1.68436 A13 2.02395 0.00002 0.00000 -0.01948 -0.00955 2.01440 A14 1.73601 0.00004 0.00000 0.04975 0.05242 1.78843 A15 1.64114 -0.00001 0.00000 -0.06176 -0.06923 1.57191 A16 2.06963 -0.00002 0.00000 0.00268 -0.00437 2.06526 A17 2.09011 0.00002 0.00000 0.00005 0.00323 2.09334 A18 2.09642 0.00000 0.00000 -0.01338 -0.01048 2.08595 A19 1.88528 -0.00001 0.00000 -0.03318 -0.02561 1.85966 A20 1.92301 0.00000 0.00000 0.02451 0.03693 1.95993 A21 1.96921 0.00002 0.00000 0.00658 -0.02618 1.94302 A22 1.83867 0.00000 0.00000 0.01097 0.00628 1.84496 A23 1.90574 -0.00001 0.00000 -0.00610 0.00248 1.90822 A24 1.93653 0.00000 0.00000 -0.00379 0.00636 1.94289 A25 1.96908 -0.00002 0.00000 -0.00870 -0.03927 1.92981 A26 1.88660 0.00000 0.00000 0.03447 0.04546 1.93206 A27 1.92261 0.00000 0.00000 -0.02455 -0.01652 1.90609 A28 1.90538 0.00001 0.00000 0.00781 0.01888 1.92426 A29 1.93692 0.00000 0.00000 0.00311 0.00979 1.94672 A30 1.83780 0.00000 0.00000 -0.01088 -0.01542 1.82238 A31 1.86564 0.00002 0.00000 0.01550 0.00383 1.86947 A32 1.54152 0.00003 0.00000 -0.00353 0.00219 1.54371 A33 1.78580 0.00002 0.00000 0.06013 0.06553 1.85133 A34 2.22283 -0.00002 0.00000 -0.01097 -0.01503 2.20780 A35 1.90253 -0.00006 0.00000 -0.02149 -0.01824 1.88428 A36 2.03331 0.00005 0.00000 -0.00204 -0.00316 2.03014 A37 1.92970 0.00001 0.00000 0.00400 0.00400 1.93370 A38 1.91808 0.00000 0.00000 -0.00295 -0.00245 1.91564 A39 1.91813 -0.00001 0.00000 -0.00466 -0.00412 1.91401 A40 1.91273 0.00003 0.00000 -0.00080 -0.00168 1.91105 A41 1.91126 0.00006 0.00000 0.01197 0.01104 1.92230 A42 1.87308 -0.00010 0.00000 -0.00785 -0.00715 1.86593 A43 1.87099 0.00000 0.00000 -0.01424 -0.02397 1.84701 A44 1.54924 -0.00001 0.00000 0.01791 0.02184 1.57107 A45 1.78637 -0.00008 0.00000 -0.08924 -0.08331 1.70306 A46 2.21875 0.00002 0.00000 0.01881 0.01462 2.23337 A47 1.90108 0.00001 0.00000 0.01435 0.01542 1.91649 A48 2.03120 0.00002 0.00000 0.00824 0.00817 2.03937 A49 1.84769 0.00011 0.00000 -0.00094 -0.00358 1.84411 A50 1.84714 0.00005 0.00000 0.01179 0.00801 1.85515 D1 2.98909 -0.00001 0.00000 0.01142 0.01223 3.00132 D2 -0.58497 0.00003 0.00000 -0.01438 -0.00896 -0.59393 D3 1.15273 0.00002 0.00000 0.05522 0.05143 1.20416 D4 0.09726 -0.00001 0.00000 -0.01528 -0.01488 0.08238 D5 2.80639 0.00003 0.00000 -0.04108 -0.03607 2.77032 D6 -1.73910 0.00002 0.00000 0.02852 0.02432 -1.71478 D7 0.00158 -0.00003 0.00000 -0.13377 -0.13341 -0.13184 D8 -2.89274 -0.00001 0.00000 -0.08403 -0.08433 -2.97707 D9 2.89438 -0.00003 0.00000 -0.10557 -0.10499 2.78939 D10 0.00006 -0.00001 0.00000 -0.05583 -0.05591 -0.05585 D11 -1.54916 -0.00002 0.00000 0.35784 0.35854 -1.19063 D12 2.73408 -0.00002 0.00000 0.35027 0.34637 3.08046 D13 0.55909 -0.00002 0.00000 0.33164 0.32948 0.88857 D14 1.17256 0.00002 0.00000 0.33083 0.33358 1.50614 D15 -0.82738 0.00002 0.00000 0.32325 0.32142 -0.50596 D16 -3.00237 0.00001 0.00000 0.30463 0.30452 -2.69784 D17 2.96533 -0.00001 0.00000 0.31999 0.32442 -2.99343 D18 0.96540 -0.00001 0.00000 0.31241 0.31226 1.27765 D19 -1.20960 -0.00001 0.00000 0.29379 0.29536 -0.91423 D20 -0.99297 0.00000 0.00000 0.17236 0.16816 -0.82481 D21 3.04392 -0.00002 0.00000 0.14858 0.14986 -3.08941 D22 1.00611 -0.00003 0.00000 0.14362 0.14379 1.14990 D23 -3.10770 0.00002 0.00000 0.17081 0.16483 -2.94287 D24 0.92920 0.00000 0.00000 0.14704 0.14652 1.07572 D25 -1.10861 -0.00001 0.00000 0.14207 0.14045 -0.96816 D26 1.12982 0.00002 0.00000 0.14159 0.12892 1.25874 D27 -1.11647 0.00000 0.00000 0.11782 0.11062 -1.00585 D28 3.12890 -0.00001 0.00000 0.11286 0.10455 -3.04973 D29 -2.98492 0.00000 0.00000 0.00616 0.00392 -2.98100 D30 -0.09152 -0.00002 0.00000 -0.04180 -0.04296 -0.13448 D31 0.57759 0.00001 0.00000 -0.02314 -0.02909 0.54850 D32 -2.81219 -0.00001 0.00000 -0.07110 -0.07597 -2.88816 D33 -1.15146 0.00003 0.00000 0.05047 0.05424 -1.09722 D34 1.74195 0.00001 0.00000 0.00250 0.00736 1.74931 D35 -0.54247 0.00000 0.00000 0.33946 0.33723 -0.20524 D36 1.56617 0.00001 0.00000 0.36737 0.36631 1.93248 D37 -2.71759 0.00001 0.00000 0.36056 0.36394 -2.35365 D38 3.00781 0.00002 0.00000 0.31031 0.30643 -2.96894 D39 -1.16673 0.00002 0.00000 0.33822 0.33551 -0.83122 D40 0.83269 0.00002 0.00000 0.33141 0.33315 1.16584 D41 1.21757 -0.00003 0.00000 0.28955 0.28394 1.50151 D42 -2.95698 -0.00002 0.00000 0.31747 0.31302 -2.64396 D43 -0.95755 -0.00002 0.00000 0.31066 0.31066 -0.64690 D44 0.99966 0.00000 0.00000 0.17601 0.17914 1.17881 D45 -3.03689 -0.00001 0.00000 0.16623 0.16471 -2.87218 D46 -0.99875 0.00005 0.00000 0.16797 0.16836 -0.83040 D47 3.11360 -0.00001 0.00000 0.16935 0.17453 -2.99506 D48 -0.92296 -0.00002 0.00000 0.15957 0.16010 -0.76286 D49 1.11518 0.00004 0.00000 0.16132 0.16374 1.27892 D50 -1.12451 0.00001 0.00000 0.14374 0.15564 -0.96887 D51 1.12212 0.00000 0.00000 0.13396 0.14121 1.26333 D52 -3.12293 0.00006 0.00000 0.13570 0.14485 -2.97808 D53 -0.00993 0.00001 0.00000 -0.45524 -0.45015 -0.46008 D54 -2.10783 0.00001 0.00000 -0.49854 -0.49452 -2.60235 D55 2.15735 0.00001 0.00000 -0.49173 -0.49278 1.66456 D56 2.08661 0.00001 0.00000 -0.49709 -0.49670 1.58991 D57 -0.01128 0.00001 0.00000 -0.54039 -0.54108 -0.55236 D58 -2.02929 0.00000 0.00000 -0.53358 -0.53934 -2.56864 D59 -2.17751 0.00000 0.00000 -0.48956 -0.48388 -2.66140 D60 2.00778 0.00000 0.00000 -0.53285 -0.52826 1.47952 D61 -0.01024 0.00000 0.00000 -0.52605 -0.52652 -0.53676 D62 -0.00389 -0.00001 0.00000 -0.20369 -0.20241 -0.20630 D63 1.77441 -0.00001 0.00000 -0.18266 -0.18652 1.58789 D64 -1.92461 0.00008 0.00000 -0.10071 -0.10287 -2.02749 D65 -1.76927 -0.00006 0.00000 -0.20690 -0.20158 -1.97085 D66 0.00903 -0.00006 0.00000 -0.18588 -0.18570 -0.17667 D67 2.59319 0.00004 0.00000 -0.10392 -0.10204 2.49115 D68 1.91429 -0.00001 0.00000 -0.13686 -0.13354 1.78076 D69 -2.59059 -0.00001 0.00000 -0.11584 -0.11765 -2.70824 D70 -0.00643 0.00009 0.00000 -0.03388 -0.03399 -0.04043 D71 2.16105 -0.00005 0.00000 0.07198 0.06371 2.22476 D72 0.18982 -0.00007 0.00000 0.03472 0.03585 0.22567 D73 -2.47587 0.00000 0.00000 0.09846 0.09954 -2.37633 D74 -1.78955 0.00008 0.00000 0.01117 0.01150 -1.77805 D75 2.36975 0.00005 0.00000 0.00861 0.00918 2.37892 D76 0.29571 0.00001 0.00000 -0.00074 0.00103 0.29674 D77 1.78570 -0.00001 0.00000 -0.03273 -0.03299 1.75271 D78 -2.37451 0.00004 0.00000 -0.02304 -0.02352 -2.39803 D79 -0.29952 0.00005 0.00000 -0.02191 -0.02360 -0.32313 D80 -2.15672 -0.00003 0.00000 0.07253 0.07852 -2.07819 D81 -0.17977 -0.00006 0.00000 0.02034 0.01965 -0.16012 D82 2.47161 0.00002 0.00000 0.09591 0.09488 2.56649 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.914278 0.001800 NO RMS Displacement 0.186471 0.001200 NO Predicted change in Energy=-1.020130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705332 -0.695350 1.510062 2 6 0 -1.029037 -1.361346 0.348451 3 6 0 -1.191944 1.353511 0.351547 4 6 0 -0.869432 0.706504 1.535780 5 1 0 -0.147855 -1.190914 2.301473 6 1 0 -0.791423 -2.418469 0.251268 7 1 0 -1.168855 2.443146 0.336447 8 1 0 -0.483723 1.282304 2.372410 9 6 0 -2.182509 -0.822013 -0.470022 10 1 0 -3.093912 -0.993609 0.121751 11 1 0 -2.325707 -1.377822 -1.403103 12 6 0 -2.021670 0.705141 -0.738954 13 1 0 -3.006455 1.183535 -0.813286 14 1 0 -1.549858 0.896127 -1.715021 15 6 0 0.715907 0.805031 -0.770426 16 6 0 2.561369 -0.090373 0.173575 17 6 0 0.688285 -0.559087 -0.975678 18 1 0 0.473865 1.570362 -1.496556 19 1 0 3.447378 0.013709 -0.477665 20 1 0 2.860476 -0.282756 1.208785 21 1 0 0.286177 -1.095730 -1.822854 22 8 0 1.744100 -1.161210 -0.292259 23 8 0 1.775531 1.089573 0.103149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377562 0.000000 3 C 2.403492 2.719742 0.000000 4 C 1.411659 2.389818 1.387458 0.000000 5 H 1.087519 2.149378 3.371414 2.169598 0.000000 6 H 2.135677 1.087848 3.794510 3.379573 2.474755 7 H 3.382659 3.807079 1.089984 2.131662 4.255604 8 H 2.168841 3.373821 2.142553 1.086401 2.496928 9 C 2.473627 1.513696 2.527666 2.843199 3.457903 10 H 2.778791 2.109580 3.029729 3.136586 3.670064 11 H 3.402633 2.179350 3.438662 3.886153 4.301379 12 C 2.958410 2.537349 1.515923 2.549916 4.043564 13 H 3.771382 3.425819 2.162909 3.211314 4.848849 14 H 3.694209 3.102475 2.146626 3.326657 4.738521 15 C 3.077611 2.998317 2.280253 2.800285 3.763834 16 C 3.580995 3.812738 4.025399 3.776375 3.616494 17 C 2.853005 2.312171 2.992460 3.214907 3.440648 18 H 3.945086 3.775934 2.497485 3.427209 4.736688 19 H 4.658200 4.755160 4.899590 4.813396 4.701109 20 H 3.602220 4.126966 4.453576 3.872696 3.326977 21 H 3.500246 2.552431 3.593278 3.982951 4.148195 22 O 3.076541 2.853218 3.919013 3.696029 3.210580 23 O 3.364526 3.732665 2.989528 3.032326 3.705761 6 7 8 9 10 6 H 0.000000 7 H 4.876988 0.000000 8 H 4.276640 2.441743 0.000000 9 C 2.236974 3.512712 3.923448 0.000000 10 H 2.710804 3.945025 4.130174 1.100134 0.000000 11 H 2.484737 4.354783 4.972291 1.095477 1.750125 12 C 3.500141 2.214597 3.518379 1.558971 2.185468 13 H 4.360514 2.507045 4.064799 2.195208 2.371055 14 H 3.927857 2.597489 4.241800 2.214108 3.054330 15 C 3.702277 2.731468 3.397694 3.337414 4.306484 16 C 4.082558 4.512186 3.998963 4.842922 5.727191 17 C 2.674367 3.766171 3.996752 2.926821 3.962092 18 H 4.535043 2.611547 3.996105 3.719349 4.682083 19 H 4.941080 5.279636 5.018548 5.691584 6.645485 20 H 4.337566 4.942371 3.871319 5.342368 6.094399 21 H 2.685674 4.393557 4.883445 2.828337 3.900887 22 O 2.881839 4.676747 4.246695 3.945240 4.858585 23 O 4.349432 3.249000 3.207947 4.432694 5.296364 11 12 13 14 15 11 H 0.000000 12 C 2.207321 0.000000 13 H 2.715115 1.097355 0.000000 14 H 2.422824 1.100812 1.737067 0.000000 15 C 3.796912 2.739579 3.741802 2.456471 0.000000 16 C 5.294049 4.740232 5.796326 4.630568 2.258012 17 C 3.152327 2.999694 4.088301 2.770119 1.379749 18 H 4.066709 2.747774 3.567789 2.144242 1.082396 19 H 6.010101 5.518771 6.567579 5.223225 2.858817 20 H 5.909114 5.348362 6.376493 5.421204 3.114439 21 H 2.660396 3.121559 4.129855 2.711115 2.214760 22 O 4.224243 4.226562 5.323257 4.136066 2.269786 23 O 5.017668 3.908409 4.869915 3.794915 1.402463 16 17 18 19 20 16 C 0.000000 17 C 2.246980 0.000000 18 H 3.147230 2.202690 0.000000 19 H 1.104518 2.861592 3.507576 0.000000 20 H 1.094593 3.093001 4.055716 1.810099 0.000000 21 H 3.189509 1.080455 2.692535 3.610205 4.059406 22 O 1.425350 1.394403 3.244274 2.077491 2.066666 23 O 1.419428 2.250345 2.117676 2.071208 2.069498 21 22 23 21 H 0.000000 22 O 2.114840 0.000000 23 O 3.271577 2.285467 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.725458 -0.562393 1.507791 2 6 0 -1.007007 -1.335578 0.402987 3 6 0 -1.194369 1.366079 0.152102 4 6 0 -0.902891 0.833905 1.399848 5 1 0 -0.188329 -0.976911 2.357712 6 1 0 -0.756987 -2.394280 0.410379 7 1 0 -1.180635 2.449966 0.037796 8 1 0 -0.548489 1.488297 2.191326 9 6 0 -2.139375 -0.886988 -0.495782 10 1 0 -3.067093 -1.014508 0.081602 11 1 0 -2.248583 -1.527429 -1.377813 12 6 0 -1.984036 0.610974 -0.898738 13 1 0 -2.970313 1.068911 -1.046185 14 1 0 -1.483948 0.717477 -1.873600 15 6 0 0.752191 0.739876 -0.857021 16 6 0 2.575505 -0.043623 0.220137 17 6 0 0.743225 -0.637524 -0.936993 18 1 0 0.525882 1.432704 -1.657244 19 1 0 3.480294 0.010933 -0.411005 20 1 0 2.844114 -0.137010 1.277144 21 1 0 0.372407 -1.254084 -1.743052 22 8 0 1.782736 -1.162137 -0.169819 23 8 0 1.781635 1.115584 0.018188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9645262 1.0074820 0.9401017 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.0816402718 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999471 0.032087 0.000726 -0.005297 Ang= 3.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487012473 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0093 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 0.001712093 0.001389288 0.003257263 2 6 -0.001686811 -0.004453410 -0.002035671 3 6 -0.001314799 0.003441090 0.002300433 4 6 0.000673633 0.000317582 -0.003097893 5 1 -0.000195266 0.000171916 0.000011988 6 1 -0.000684694 -0.000313626 0.000417281 7 1 0.001657617 -0.000224737 -0.000549889 8 1 -0.000490126 0.000212473 0.000425430 9 6 -0.000459165 0.005869989 -0.002640106 10 1 -0.000799735 0.002112535 -0.001202743 11 1 0.001900901 0.000393334 -0.001236295 12 6 -0.001437554 -0.006276074 0.000627014 13 1 -0.001453009 -0.001203455 0.003172883 14 1 -0.002551358 -0.001386872 -0.000449881 15 6 0.010808063 0.002671986 0.001247298 16 6 -0.003294960 -0.000986823 -0.003279598 17 6 -0.000723267 -0.003927952 0.004675906 18 1 -0.001215064 0.000734741 0.001653822 19 1 0.000349794 -0.000753772 0.000510308 20 1 -0.000708262 0.000894460 -0.000554527 21 1 0.001871745 -0.000179834 -0.000348611 22 8 0.002173502 0.000846667 -0.001301774 23 8 -0.004133279 0.000650495 -0.001602636 ------------------------------------------------------------------- Cartesian Forces: Max 0.010808063 RMS 0.002459435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006746667 RMS 0.001283668 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00124 0.00282 0.00406 0.00482 Eigenvalues --- 0.01344 0.01446 0.01500 0.01602 0.02302 Eigenvalues --- 0.02371 0.02526 0.02836 0.03216 0.03503 Eigenvalues --- 0.03566 0.04063 0.04361 0.04632 0.05176 Eigenvalues --- 0.05181 0.05463 0.07159 0.07189 0.07497 Eigenvalues --- 0.07539 0.07945 0.08514 0.09091 0.09438 Eigenvalues --- 0.09569 0.10133 0.10652 0.10961 0.11760 Eigenvalues --- 0.11845 0.12588 0.14395 0.18078 0.18941 Eigenvalues --- 0.23059 0.25357 0.25406 0.25764 0.28396 Eigenvalues --- 0.29127 0.29869 0.30383 0.31475 0.31874 Eigenvalues --- 0.31923 0.32751 0.33962 0.35268 0.35269 Eigenvalues --- 0.35969 0.36064 0.37316 0.38792 0.39093 Eigenvalues --- 0.41303 0.41428 0.43781 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D82 1 0.56189 0.56096 -0.17591 0.17346 0.15628 D73 R17 D31 D65 D2 1 -0.15594 -0.12298 -0.12151 0.11545 0.11344 RFO step: Lambda0=4.523452245D-05 Lambda=-3.98645262D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05339051 RMS(Int)= 0.00205910 Iteration 2 RMS(Cart)= 0.00247183 RMS(Int)= 0.00063282 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00063281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60321 0.00332 0.00000 0.01687 0.01657 2.61978 R2 2.66765 0.00032 0.00000 0.00028 -0.00013 2.66752 R3 2.05511 -0.00017 0.00000 -0.00092 -0.00092 2.05419 R4 2.05574 0.00012 0.00000 0.00055 0.00055 2.05629 R5 2.86047 0.00285 0.00000 0.00582 0.00631 2.86678 R6 4.36937 0.00150 0.00000 -0.07310 -0.07308 4.29629 R7 2.62192 -0.00160 0.00000 -0.00352 -0.00361 2.61831 R8 2.05977 -0.00018 0.00000 -0.00163 -0.00163 2.05814 R9 2.86468 0.00314 0.00000 0.00300 0.00299 2.86767 R10 4.30905 0.00232 0.00000 0.06698 0.06681 4.37587 R11 2.05300 0.00027 0.00000 0.00140 0.00140 2.05440 R12 2.07895 -0.00031 0.00000 -0.00191 -0.00191 2.07704 R13 2.07015 0.00060 0.00000 0.00240 0.00240 2.07255 R14 2.94603 -0.00675 0.00000 -0.02095 -0.02036 2.92567 R15 2.07370 0.00056 0.00000 0.00198 0.00198 2.07568 R16 2.08023 -0.00093 0.00000 -0.00320 -0.00320 2.07703 R17 2.60735 0.00358 0.00000 0.01273 0.01263 2.61997 R18 2.04543 -0.00032 0.00000 -0.00185 -0.00185 2.04358 R19 2.65027 -0.00609 0.00000 -0.02612 -0.02621 2.62406 R20 2.08724 -0.00009 0.00000 0.00005 0.00005 2.08729 R21 2.06848 -0.00087 0.00000 -0.00196 -0.00196 2.06652 R22 2.69352 -0.00195 0.00000 -0.01403 -0.01398 2.67954 R23 2.68233 0.00010 0.00000 0.00514 0.00502 2.68735 R24 2.04176 -0.00033 0.00000 0.00188 0.00188 2.04364 R25 2.63504 -0.00210 0.00000 0.00384 0.00397 2.63901 A1 2.05799 -0.00072 0.00000 0.00137 0.00054 2.05853 A2 2.11040 0.00043 0.00000 -0.00296 -0.00258 2.10782 A3 2.09307 0.00032 0.00000 -0.00123 -0.00084 2.09223 A4 2.08726 0.00029 0.00000 -0.00236 -0.00235 2.08491 A5 2.05189 -0.00103 0.00000 0.00686 0.00585 2.05775 A6 1.71189 -0.00131 0.00000 -0.00170 -0.00123 1.71066 A7 2.05373 0.00073 0.00000 -0.01017 -0.00928 2.04445 A8 1.69489 0.00017 0.00000 0.01205 0.01206 1.70696 A9 1.70389 0.00121 0.00000 0.00221 0.00183 1.70572 A10 2.06358 0.00039 0.00000 0.01085 0.01031 2.07389 A11 2.14334 -0.00143 0.00000 -0.01674 -0.01729 2.12606 A12 1.68436 -0.00121 0.00000 -0.02206 -0.02108 1.66327 A13 2.01440 0.00095 0.00000 0.00559 0.00681 2.02121 A14 1.78843 -0.00068 0.00000 -0.01475 -0.01454 1.77389 A15 1.57191 0.00206 0.00000 0.03658 0.03515 1.60707 A16 2.06526 0.00110 0.00000 0.01075 0.01006 2.07532 A17 2.09334 -0.00041 0.00000 -0.00399 -0.00383 2.08951 A18 2.08595 -0.00044 0.00000 0.00162 0.00168 2.08763 A19 1.85966 0.00051 0.00000 0.00491 0.00545 1.86511 A20 1.95993 0.00013 0.00000 -0.01308 -0.01195 1.94798 A21 1.94302 0.00090 0.00000 0.01910 0.01657 1.95959 A22 1.84496 0.00076 0.00000 0.00760 0.00718 1.85214 A23 1.90822 -0.00189 0.00000 -0.01776 -0.01703 1.89119 A24 1.94289 -0.00047 0.00000 -0.00168 -0.00091 1.94198 A25 1.92981 0.00173 0.00000 0.02801 0.02509 1.95490 A26 1.93206 -0.00041 0.00000 -0.02275 -0.02143 1.91064 A27 1.90609 0.00073 0.00000 0.00977 0.01046 1.91655 A28 1.92426 -0.00099 0.00000 -0.01399 -0.01291 1.91136 A29 1.94672 -0.00198 0.00000 -0.01418 -0.01368 1.93304 A30 1.82238 0.00085 0.00000 0.01149 0.01100 1.83338 A31 1.86947 -0.00053 0.00000 -0.01849 -0.01926 1.85021 A32 1.54371 -0.00054 0.00000 -0.02484 -0.02390 1.51980 A33 1.85133 0.00009 0.00000 -0.02098 -0.02086 1.83047 A34 2.20780 0.00018 0.00000 0.02102 0.01943 2.22723 A35 1.88428 0.00087 0.00000 0.00980 0.01010 1.89439 A36 2.03014 -0.00050 0.00000 0.00763 0.00656 2.03670 A37 1.93370 -0.00007 0.00000 -0.00366 -0.00367 1.93003 A38 1.91564 -0.00057 0.00000 0.00087 0.00084 1.91647 A39 1.91401 0.00024 0.00000 0.00560 0.00558 1.91959 A40 1.91105 -0.00070 0.00000 0.00673 0.00680 1.91785 A41 1.92230 -0.00168 0.00000 -0.01523 -0.01519 1.90711 A42 1.86593 0.00286 0.00000 0.00605 0.00595 1.87188 A43 1.84701 -0.00006 0.00000 0.02931 0.02887 1.87589 A44 1.57107 -0.00007 0.00000 0.01933 0.01986 1.59093 A45 1.70306 0.00151 0.00000 0.03414 0.03468 1.73774 A46 2.23337 -0.00034 0.00000 -0.01676 -0.01852 2.21485 A47 1.91649 -0.00004 0.00000 -0.01199 -0.01263 1.90386 A48 2.03937 -0.00018 0.00000 -0.00871 -0.01018 2.02919 A49 1.84411 -0.00219 0.00000 0.00200 0.00216 1.84626 A50 1.85515 -0.00164 0.00000 -0.00676 -0.00707 1.84808 D1 3.00132 0.00018 0.00000 -0.00003 0.00028 3.00160 D2 -0.59393 0.00033 0.00000 -0.01601 -0.01556 -0.60949 D3 1.20416 0.00071 0.00000 -0.01258 -0.01257 1.19158 D4 0.08238 -0.00001 0.00000 0.01438 0.01445 0.09683 D5 2.77032 0.00014 0.00000 -0.00161 -0.00139 2.76893 D6 -1.71478 0.00051 0.00000 0.00182 0.00160 -1.71318 D7 -0.13184 0.00064 0.00000 0.05474 0.05454 -0.07730 D8 -2.97707 -0.00022 0.00000 0.02313 0.02288 -2.95419 D9 2.78939 0.00084 0.00000 0.04025 0.04027 2.82965 D10 -0.05585 -0.00002 0.00000 0.00864 0.00861 -0.04724 D11 -1.19063 0.00039 0.00000 -0.07567 -0.07539 -1.26601 D12 3.08046 -0.00089 0.00000 -0.08087 -0.08095 2.99951 D13 0.88857 -0.00108 0.00000 -0.08349 -0.08336 0.80521 D14 1.50614 0.00043 0.00000 -0.08939 -0.08915 1.41699 D15 -0.50596 -0.00085 0.00000 -0.09460 -0.09471 -0.60067 D16 -2.69784 -0.00104 0.00000 -0.09721 -0.09713 -2.79497 D17 -2.99343 0.00150 0.00000 -0.07675 -0.07655 -3.06998 D18 1.27765 0.00022 0.00000 -0.08196 -0.08211 1.19554 D19 -0.91423 0.00003 0.00000 -0.08457 -0.08453 -0.99876 D20 -0.82481 -0.00056 0.00000 -0.03297 -0.03359 -0.85841 D21 -3.08941 -0.00016 0.00000 -0.02915 -0.02908 -3.11849 D22 1.14990 -0.00007 0.00000 -0.02557 -0.02526 1.12464 D23 -2.94287 -0.00060 0.00000 -0.03304 -0.03382 -2.97669 D24 1.07572 -0.00020 0.00000 -0.02923 -0.02930 1.04642 D25 -0.96816 -0.00011 0.00000 -0.02565 -0.02549 -0.99364 D26 1.25874 -0.00165 0.00000 -0.02572 -0.02738 1.23137 D27 -1.00585 -0.00126 0.00000 -0.02191 -0.02286 -1.02871 D28 -3.04973 -0.00116 0.00000 -0.01833 -0.01904 -3.06878 D29 -2.98100 -0.00006 0.00000 0.00311 0.00287 -2.97813 D30 -0.13448 0.00079 0.00000 0.03360 0.03353 -0.10095 D31 0.54850 -0.00002 0.00000 0.00251 0.00165 0.55015 D32 -2.88816 0.00083 0.00000 0.03299 0.03231 -2.85585 D33 -1.09722 -0.00147 0.00000 -0.02425 -0.02399 -1.12120 D34 1.74931 -0.00062 0.00000 0.00623 0.00667 1.75598 D35 -0.20524 -0.00086 0.00000 -0.09503 -0.09500 -0.30024 D36 1.93248 -0.00122 0.00000 -0.10915 -0.10918 1.82330 D37 -2.35365 -0.00001 0.00000 -0.10232 -0.10199 -2.45564 D38 -2.96894 -0.00073 0.00000 -0.09688 -0.09710 -3.06604 D39 -0.83122 -0.00108 0.00000 -0.11099 -0.11129 -0.94251 D40 1.16584 0.00013 0.00000 -0.10416 -0.10410 1.06174 D41 1.50151 -0.00110 0.00000 -0.09904 -0.09932 1.40219 D42 -2.64396 -0.00145 0.00000 -0.11315 -0.11350 -2.75746 D43 -0.64690 -0.00024 0.00000 -0.10632 -0.10631 -0.75321 D44 1.17881 0.00040 0.00000 -0.03728 -0.03660 1.14220 D45 -2.87218 0.00029 0.00000 -0.02783 -0.02787 -2.90004 D46 -0.83040 -0.00039 0.00000 -0.02996 -0.03000 -0.86039 D47 -2.99506 0.00024 0.00000 -0.03689 -0.03591 -3.03097 D48 -0.76286 0.00013 0.00000 -0.02744 -0.02717 -0.79003 D49 1.27892 -0.00055 0.00000 -0.02958 -0.02930 1.24962 D50 -0.96887 0.00166 0.00000 -0.02372 -0.02203 -0.99090 D51 1.26333 0.00154 0.00000 -0.01427 -0.01329 1.25004 D52 -2.97808 0.00086 0.00000 -0.01641 -0.01542 -2.99350 D53 -0.46008 0.00102 0.00000 0.12319 0.12397 -0.33611 D54 -2.60235 0.00104 0.00000 0.14251 0.14311 -2.45923 D55 1.66456 0.00179 0.00000 0.14543 0.14543 1.80999 D56 1.58991 0.00100 0.00000 0.12961 0.12979 1.71970 D57 -0.55236 0.00103 0.00000 0.14893 0.14894 -0.40343 D58 -2.56864 0.00177 0.00000 0.15184 0.15125 -2.41739 D59 -2.66140 0.00051 0.00000 0.12708 0.12772 -2.53368 D60 1.47952 0.00053 0.00000 0.14639 0.14687 1.62638 D61 -0.53676 0.00128 0.00000 0.14931 0.14918 -0.38758 D62 -0.20630 0.00052 0.00000 0.04105 0.04136 -0.16494 D63 1.58789 0.00022 0.00000 0.08467 0.08395 1.67184 D64 -2.02749 -0.00114 0.00000 -0.00595 -0.00592 -2.03340 D65 -1.97085 0.00158 0.00000 0.07940 0.08039 -1.89046 D66 -0.17667 0.00128 0.00000 0.12302 0.12299 -0.05368 D67 2.49115 -0.00008 0.00000 0.03240 0.03312 2.52426 D68 1.78076 0.00078 0.00000 0.01244 0.01271 1.79347 D69 -2.70824 0.00048 0.00000 0.05606 0.05530 -2.65294 D70 -0.04043 -0.00088 0.00000 -0.03456 -0.03457 -0.07500 D71 2.22476 0.00036 0.00000 -0.00199 -0.00253 2.22223 D72 0.22567 0.00052 0.00000 0.02494 0.02504 0.25070 D73 -2.37633 -0.00040 0.00000 -0.03948 -0.03921 -2.41554 D74 -1.77805 -0.00150 0.00000 -0.02141 -0.02141 -1.79946 D75 2.37892 -0.00061 0.00000 -0.02176 -0.02177 2.35715 D76 0.29674 0.00013 0.00000 -0.01076 -0.01079 0.28595 D77 1.75271 0.00027 0.00000 -0.00144 -0.00142 1.75129 D78 -2.39803 -0.00075 0.00000 -0.01227 -0.01222 -2.41024 D79 -0.32313 -0.00083 0.00000 -0.00902 -0.00899 -0.33212 D80 -2.07819 0.00004 0.00000 -0.01589 -0.01575 -2.09395 D81 -0.16012 0.00062 0.00000 0.02773 0.02745 -0.13268 D82 2.56649 -0.00063 0.00000 -0.05395 -0.05416 2.51233 Item Value Threshold Converged? Maximum Force 0.006747 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.307352 0.001800 NO RMS Displacement 0.053049 0.001200 NO Predicted change in Energy=-2.822896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715508 -0.688729 1.507499 2 6 0 -1.032000 -1.358463 0.335662 3 6 0 -1.182905 1.370010 0.347187 4 6 0 -0.841829 0.717136 1.520714 5 1 0 -0.178908 -1.191716 2.307939 6 1 0 -0.820186 -2.422628 0.253599 7 1 0 -1.130031 2.457421 0.316808 8 1 0 -0.439581 1.286592 2.354853 9 6 0 -2.166005 -0.811346 -0.510562 10 1 0 -3.099799 -1.036334 0.023740 11 1 0 -2.235361 -1.327750 -1.475635 12 6 0 -2.069927 0.722225 -0.699899 13 1 0 -3.075385 1.161680 -0.650643 14 1 0 -1.700012 0.968144 -1.705260 15 6 0 0.742143 0.776717 -0.794844 16 6 0 2.568691 -0.085224 0.181075 17 6 0 0.692580 -0.601439 -0.937734 18 1 0 0.472818 1.526197 -1.526423 19 1 0 3.460327 -0.006513 -0.466080 20 1 0 2.862536 -0.225567 1.225019 21 1 0 0.330526 -1.152813 -1.794727 22 8 0 1.761618 -1.171234 -0.242959 23 8 0 1.781574 1.093899 0.069543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386330 0.000000 3 C 2.408981 2.732667 0.000000 4 C 1.411590 2.397628 1.385548 0.000000 5 H 1.087033 2.155330 3.378609 2.168618 0.000000 6 H 2.142342 1.088139 3.811092 3.385877 2.479253 7 H 3.389370 3.817189 1.089119 2.135659 4.264439 8 H 2.167035 3.380001 2.142478 1.087140 2.492421 9 C 2.488282 1.517036 2.541758 2.866319 3.469465 10 H 2.829702 2.115858 3.093476 3.227076 3.711242 11 H 3.408429 2.174814 3.421732 3.886077 4.308473 12 C 2.949211 2.545376 1.517505 2.537591 4.035618 13 H 3.694673 3.391068 2.149546 3.146615 4.762485 14 H 3.746504 3.166181 2.154399 3.347595 4.804635 15 C 3.094036 2.997435 2.315608 2.806123 3.788183 16 C 3.592990 3.822304 4.027377 3.751007 3.646530 17 C 2.823030 2.273500 3.009166 3.183869 3.412084 18 H 3.939886 3.748747 2.505241 3.415834 4.744906 19 H 4.668836 4.759366 4.910787 4.793701 4.726936 20 H 3.618938 4.152327 4.436446 3.833856 3.369948 21 H 3.494890 2.537189 3.639080 3.982873 4.134357 22 O 3.071330 2.859048 3.934007 3.668026 3.205174 23 O 3.388347 3.741804 2.990228 3.021604 3.752059 6 7 8 9 10 6 H 0.000000 7 H 4.890283 0.000000 8 H 4.280005 2.449732 0.000000 9 C 2.234144 3.527410 3.948733 0.000000 10 H 2.677925 4.021467 4.231647 1.099121 0.000000 11 H 2.488318 4.331526 4.973152 1.096744 1.755078 12 C 3.515837 2.219910 3.508282 1.548199 2.162596 13 H 4.330224 2.529685 3.999509 2.177023 2.299273 14 H 4.013546 2.575186 4.263169 2.193408 2.994457 15 C 3.711591 2.750558 3.402505 3.325671 4.326401 16 C 4.117426 4.490435 3.956879 4.839727 5.749881 17 C 2.650371 3.775237 3.960756 2.897939 3.936458 18 H 4.520349 2.614155 3.994270 3.668716 4.661884 19 H 4.967730 5.268327 4.983881 5.683780 6.658506 20 H 4.396950 4.895290 3.803569 5.351786 6.135948 21 H 2.670619 4.430079 4.874708 2.828135 3.884265 22 O 2.911746 4.673554 4.199383 3.953145 4.870595 23 O 4.378241 3.224558 3.192695 4.421523 5.326143 11 12 13 14 15 11 H 0.000000 12 C 2.198074 0.000000 13 H 2.753818 1.098405 0.000000 14 H 2.368639 1.099119 1.743939 0.000000 15 C 3.709148 2.814199 3.839598 2.613354 0.000000 16 C 5.231393 4.790079 5.839702 4.784315 2.243131 17 C 3.064262 3.072474 4.169961 2.962631 1.386430 18 H 3.934695 2.791964 3.672821 2.250466 1.081418 19 H 5.933441 5.582960 6.641858 5.395797 2.847817 20 H 5.873405 5.378923 6.379771 5.552326 3.095237 21 H 2.591563 3.236756 4.273879 2.937609 2.211850 22 O 4.185669 4.298222 5.385656 4.324135 2.266808 23 O 4.938393 3.945154 4.910531 3.909883 1.388592 16 17 18 19 20 16 C 0.000000 17 C 2.244549 0.000000 18 H 3.147206 2.218487 0.000000 19 H 1.104546 2.869985 3.521184 0.000000 20 H 1.093554 3.086663 4.043497 1.806974 0.000000 21 H 3.170634 1.081450 2.696170 3.588170 4.048423 22 O 1.417952 1.396503 3.253371 2.071707 2.064283 23 O 1.422084 2.252707 2.108752 2.077501 2.060241 21 22 23 21 H 0.000000 22 O 2.111007 0.000000 23 O 3.260178 2.286675 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.724381 -0.559291 1.509721 2 6 0 -1.001498 -1.339850 0.398035 3 6 0 -1.197267 1.374822 0.153707 4 6 0 -0.873973 0.839234 1.389979 5 1 0 -0.199096 -0.976395 2.365140 6 1 0 -0.770379 -2.402944 0.419558 7 1 0 -1.161476 2.455605 0.024063 8 1 0 -0.501346 1.490446 2.176709 9 6 0 -2.123552 -0.894095 -0.520495 10 1 0 -3.066161 -1.086175 0.011164 11 1 0 -2.161137 -1.498381 -1.434974 12 6 0 -2.048040 0.617037 -0.848674 13 1 0 -3.061451 1.040461 -0.862937 14 1 0 -1.658044 0.776126 -1.863886 15 6 0 0.764233 0.714629 -0.884901 16 6 0 2.580557 -0.019786 0.207454 17 6 0 0.740693 -0.671510 -0.900769 18 1 0 0.500414 1.388429 -1.688554 19 1 0 3.486144 0.015489 -0.423963 20 1 0 2.851380 -0.057920 1.266256 21 1 0 0.408498 -1.306080 -1.711016 22 8 0 1.801832 -1.154996 -0.132365 23 8 0 1.777171 1.129271 -0.030374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9690350 1.0037261 0.9317325 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3555602536 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003538 -0.002897 -0.002238 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489354257 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0093 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 -0.000037471 0.000417081 -0.001082511 2 6 0.000645664 0.001325793 0.000545567 3 6 -0.000430982 -0.001346853 0.000689756 4 6 -0.000189317 -0.000310574 0.000129671 5 1 -0.000155217 0.000010454 0.000075635 6 1 -0.000569476 -0.000154575 0.000423997 7 1 0.000709574 -0.000066417 -0.000250731 8 1 -0.000055267 -0.000036071 0.000025904 9 6 -0.000557615 -0.000526704 0.001584134 10 1 -0.000490818 -0.000951642 -0.000893360 11 1 0.000857707 0.000486343 -0.000165826 12 6 0.001372376 0.000963947 -0.000943626 13 1 -0.000084772 -0.000413015 0.000879857 14 1 -0.000502987 0.001041590 -0.000613695 15 6 -0.000380005 -0.001046058 -0.001022515 16 6 0.000158969 0.000732736 0.000260060 17 6 -0.000914326 0.000467531 0.000809782 18 1 -0.000739994 -0.000140050 0.000177586 19 1 -0.000012376 0.000204038 0.000033673 20 1 -0.000063204 -0.000093142 -0.000001297 21 1 0.000929644 -0.000072947 -0.000264638 22 8 -0.000533484 -0.000668747 -0.000193670 23 8 0.001043377 0.000177282 -0.000203754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584134 RMS 0.000638596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827011 RMS 0.000277428 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00106 0.00275 0.00441 0.00514 Eigenvalues --- 0.01346 0.01451 0.01505 0.01606 0.02305 Eigenvalues --- 0.02378 0.02530 0.02843 0.03220 0.03510 Eigenvalues --- 0.03597 0.04073 0.04364 0.04639 0.05182 Eigenvalues --- 0.05184 0.05468 0.07193 0.07198 0.07504 Eigenvalues --- 0.07547 0.07946 0.08533 0.09166 0.09444 Eigenvalues --- 0.09619 0.10146 0.10668 0.10962 0.11797 Eigenvalues --- 0.11858 0.12605 0.14485 0.18310 0.18960 Eigenvalues --- 0.23079 0.25467 0.25620 0.25769 0.28548 Eigenvalues --- 0.29149 0.29878 0.30400 0.31494 0.31893 Eigenvalues --- 0.31939 0.32751 0.33964 0.35269 0.35270 Eigenvalues --- 0.35971 0.36064 0.37317 0.38792 0.39093 Eigenvalues --- 0.41413 0.41517 0.43824 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D82 1 0.56262 0.56038 -0.17486 0.17399 0.15843 D73 R17 D31 D65 D2 1 -0.15421 -0.12334 -0.12038 0.11506 0.11441 RFO step: Lambda0=1.821582556D-07 Lambda=-1.37768637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06322956 RMS(Int)= 0.00219096 Iteration 2 RMS(Cart)= 0.00279884 RMS(Int)= 0.00050282 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00050281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61978 -0.00083 0.00000 -0.00796 -0.00795 2.61183 R2 2.66752 -0.00071 0.00000 -0.00407 -0.00396 2.66356 R3 2.05419 -0.00003 0.00000 -0.00007 -0.00007 2.05413 R4 2.05629 0.00001 0.00000 0.00098 0.00098 2.05726 R5 2.86678 -0.00030 0.00000 -0.00206 -0.00212 2.86467 R6 4.29629 -0.00010 0.00000 0.02540 0.02533 4.32162 R7 2.61831 -0.00031 0.00000 -0.00535 -0.00525 2.61305 R8 2.05814 -0.00002 0.00000 0.00014 0.00014 2.05828 R9 2.86767 -0.00061 0.00000 -0.00480 -0.00472 2.86295 R10 4.37587 -0.00023 0.00000 -0.01313 -0.01313 4.36273 R11 2.05440 -0.00002 0.00000 -0.00010 -0.00010 2.05429 R12 2.07704 0.00018 0.00000 0.00032 0.00032 2.07736 R13 2.07255 -0.00014 0.00000 0.00095 0.00095 2.07350 R14 2.92567 0.00058 0.00000 0.01342 0.01343 2.93910 R15 2.07568 -0.00005 0.00000 0.00048 0.00048 2.07616 R16 2.07703 0.00063 0.00000 0.00237 0.00237 2.07941 R17 2.61997 -0.00060 0.00000 -0.00506 -0.00579 2.61418 R18 2.04358 -0.00003 0.00000 -0.00077 -0.00077 2.04282 R19 2.62406 0.00064 0.00000 0.00903 0.00876 2.63282 R20 2.08729 -0.00002 0.00000 -0.00041 -0.00041 2.08688 R21 2.06652 -0.00001 0.00000 0.00020 0.00020 2.06672 R22 2.67954 0.00059 0.00000 0.01088 0.01142 2.69096 R23 2.68735 -0.00053 0.00000 -0.00731 -0.00691 2.68044 R24 2.04364 -0.00006 0.00000 -0.00008 -0.00008 2.04356 R25 2.63901 -0.00001 0.00000 -0.00570 -0.00581 2.63320 A1 2.05853 0.00020 0.00000 0.00575 0.00514 2.06367 A2 2.10782 -0.00006 0.00000 -0.00435 -0.00408 2.10374 A3 2.09223 -0.00013 0.00000 -0.00101 -0.00073 2.09149 A4 2.08491 -0.00007 0.00000 -0.00742 -0.00744 2.07747 A5 2.05775 0.00019 0.00000 0.02325 0.02288 2.08063 A6 1.71066 0.00033 0.00000 -0.00248 -0.00239 1.70827 A7 2.04445 -0.00017 0.00000 -0.01229 -0.01177 2.03269 A8 1.70696 0.00003 0.00000 0.01917 0.01963 1.72659 A9 1.70572 -0.00026 0.00000 -0.02475 -0.02539 1.68033 A10 2.07389 -0.00008 0.00000 -0.00216 -0.00190 2.07199 A11 2.12606 0.00043 0.00000 0.00453 0.00402 2.13008 A12 1.66327 0.00035 0.00000 0.02737 0.02726 1.69053 A13 2.02121 -0.00028 0.00000 -0.00199 -0.00172 2.01949 A14 1.77389 -0.00011 0.00000 -0.02427 -0.02372 1.75017 A15 1.60707 -0.00040 0.00000 -0.00520 -0.00587 1.60120 A16 2.07532 -0.00019 0.00000 -0.00373 -0.00428 2.07104 A17 2.08951 0.00004 0.00000 0.00231 0.00251 2.09201 A18 2.08763 0.00015 0.00000 0.00325 0.00354 2.09117 A19 1.86511 0.00014 0.00000 0.01105 0.01152 1.87663 A20 1.94798 0.00001 0.00000 -0.01282 -0.01214 1.93585 A21 1.95959 -0.00021 0.00000 0.00775 0.00537 1.96496 A22 1.85214 -0.00016 0.00000 -0.00860 -0.00883 1.84331 A23 1.89119 0.00033 0.00000 0.01492 0.01552 1.90670 A24 1.94198 -0.00008 0.00000 -0.01123 -0.01065 1.93132 A25 1.95490 -0.00035 0.00000 0.00491 0.00308 1.95798 A26 1.91064 0.00011 0.00000 -0.00738 -0.00692 1.90372 A27 1.91655 -0.00013 0.00000 -0.00216 -0.00161 1.91495 A28 1.91136 -0.00022 0.00000 -0.00909 -0.00827 1.90309 A29 1.93304 0.00068 0.00000 0.01213 0.01239 1.94544 A30 1.83338 -0.00007 0.00000 0.00104 0.00078 1.83416 A31 1.85021 0.00006 0.00000 0.01229 0.01062 1.86083 A32 1.51980 -0.00012 0.00000 0.00506 0.00573 1.52554 A33 1.83047 -0.00005 0.00000 -0.01568 -0.01465 1.81582 A34 2.22723 0.00017 0.00000 -0.00253 -0.00246 2.22476 A35 1.89439 -0.00003 0.00000 0.00456 0.00441 1.89879 A36 2.03670 -0.00007 0.00000 -0.00444 -0.00432 2.03239 A37 1.93003 0.00003 0.00000 0.00028 0.00028 1.93031 A38 1.91647 0.00018 0.00000 0.00211 0.00231 1.91878 A39 1.91959 -0.00014 0.00000 -0.00378 -0.00363 1.91596 A40 1.91785 -0.00004 0.00000 -0.00801 -0.00816 1.90970 A41 1.90711 0.00010 0.00000 0.00800 0.00791 1.91502 A42 1.87188 -0.00013 0.00000 0.00142 0.00132 1.87320 A43 1.87589 -0.00017 0.00000 -0.00202 -0.00388 1.87201 A44 1.59093 0.00022 0.00000 -0.01694 -0.01619 1.57474 A45 1.73774 0.00007 0.00000 0.02019 0.02126 1.75899 A46 2.21485 0.00005 0.00000 0.00188 0.00195 2.21680 A47 1.90386 0.00013 0.00000 0.00157 0.00138 1.90524 A48 2.02919 -0.00027 0.00000 -0.00252 -0.00234 2.02685 A49 1.84626 -0.00004 0.00000 0.00113 0.00050 1.84676 A50 1.84808 0.00008 0.00000 0.00457 0.00354 1.85162 D1 3.00160 0.00011 0.00000 0.00594 0.00570 3.00730 D2 -0.60949 -0.00004 0.00000 0.01087 0.01116 -0.59833 D3 1.19158 -0.00011 0.00000 -0.01310 -0.01389 1.17770 D4 0.09683 0.00008 0.00000 0.00422 0.00424 0.10107 D5 2.76893 -0.00008 0.00000 0.00914 0.00969 2.77863 D6 -1.71318 -0.00014 0.00000 -0.01482 -0.01536 -1.72854 D7 -0.07730 0.00006 0.00000 0.02875 0.02893 -0.04837 D8 -2.95419 0.00004 0.00000 0.02052 0.02082 -2.93337 D9 2.82965 0.00010 0.00000 0.02997 0.02991 2.85956 D10 -0.04724 0.00008 0.00000 0.02175 0.02180 -0.02544 D11 -1.26601 -0.00039 0.00000 -0.11898 -0.11924 -1.38525 D12 2.99951 -0.00029 0.00000 -0.10840 -0.10894 2.89057 D13 0.80521 -0.00002 0.00000 -0.08935 -0.08947 0.71574 D14 1.41699 -0.00052 0.00000 -0.11315 -0.11306 1.30393 D15 -0.60067 -0.00042 0.00000 -0.10257 -0.10276 -0.70343 D16 -2.79497 -0.00015 0.00000 -0.08352 -0.08330 -2.87827 D17 -3.06998 -0.00067 0.00000 -0.10800 -0.10732 3.10589 D18 1.19554 -0.00057 0.00000 -0.09742 -0.09701 1.09853 D19 -0.99876 -0.00030 0.00000 -0.07837 -0.07755 -1.07631 D20 -0.85841 -0.00002 0.00000 -0.07500 -0.07489 -0.93330 D21 -3.11849 -0.00012 0.00000 -0.06926 -0.06924 3.09545 D22 1.12464 0.00010 0.00000 -0.06549 -0.06571 1.05892 D23 -2.97669 -0.00004 0.00000 -0.07143 -0.07148 -3.04817 D24 1.04642 -0.00014 0.00000 -0.06570 -0.06583 0.98058 D25 -0.99364 0.00008 0.00000 -0.06193 -0.06230 -1.05595 D26 1.23137 0.00019 0.00000 -0.05739 -0.05768 1.17369 D27 -1.02871 0.00009 0.00000 -0.05166 -0.05203 -1.08074 D28 -3.06878 0.00031 0.00000 -0.04789 -0.04850 -3.11728 D29 -2.97813 0.00009 0.00000 0.00594 0.00600 -2.97213 D30 -0.10095 0.00009 0.00000 0.01401 0.01394 -0.08701 D31 0.55015 -0.00004 0.00000 0.00527 0.00520 0.55535 D32 -2.85585 -0.00004 0.00000 0.01334 0.01314 -2.84271 D33 -1.12120 0.00014 0.00000 -0.00658 -0.00590 -1.12710 D34 1.75598 0.00015 0.00000 0.00149 0.00204 1.75802 D35 -0.30024 0.00010 0.00000 -0.07950 -0.07973 -0.37996 D36 1.82330 -0.00034 0.00000 -0.09288 -0.09291 1.73039 D37 -2.45564 -0.00044 0.00000 -0.09697 -0.09672 -2.55236 D38 -3.06604 -0.00006 0.00000 -0.08006 -0.08042 3.13672 D39 -0.94251 -0.00050 0.00000 -0.09343 -0.09360 -1.03611 D40 1.06174 -0.00060 0.00000 -0.09753 -0.09741 0.96433 D41 1.40219 0.00031 0.00000 -0.04987 -0.05065 1.35154 D42 -2.75746 -0.00013 0.00000 -0.06325 -0.06383 -2.82129 D43 -0.75321 -0.00022 0.00000 -0.06734 -0.06764 -0.82085 D44 1.14220 -0.00026 0.00000 -0.08089 -0.08113 1.06107 D45 -2.90004 -0.00011 0.00000 -0.07991 -0.08000 -2.98004 D46 -0.86039 -0.00022 0.00000 -0.08436 -0.08406 -0.94446 D47 -3.03097 -0.00027 0.00000 -0.08068 -0.08092 -3.11189 D48 -0.79003 -0.00012 0.00000 -0.07970 -0.07979 -0.86982 D49 1.24962 -0.00023 0.00000 -0.08415 -0.08386 1.16576 D50 -0.99090 -0.00067 0.00000 -0.08755 -0.08725 -1.07815 D51 1.25004 -0.00052 0.00000 -0.08657 -0.08612 1.16392 D52 -2.99350 -0.00063 0.00000 -0.09102 -0.09019 -3.08368 D53 -0.33611 0.00000 0.00000 0.11365 0.11355 -0.22256 D54 -2.45923 0.00025 0.00000 0.12605 0.12596 -2.33328 D55 1.80999 0.00007 0.00000 0.12319 0.12285 1.93284 D56 1.71970 0.00026 0.00000 0.14136 0.14133 1.86103 D57 -0.40343 0.00050 0.00000 0.15375 0.15374 -0.24968 D58 -2.41739 0.00033 0.00000 0.15090 0.15063 -2.26676 D59 -2.53368 0.00022 0.00000 0.13355 0.13380 -2.39988 D60 1.62638 0.00046 0.00000 0.14595 0.14621 1.77259 D61 -0.38758 0.00029 0.00000 0.14309 0.14310 -0.24448 D62 -0.16494 0.00020 0.00000 0.08911 0.08908 -0.07586 D63 1.67184 0.00038 0.00000 0.06533 0.06484 1.73668 D64 -2.03340 0.00013 0.00000 0.06624 0.06592 -1.96748 D65 -1.89046 0.00024 0.00000 0.07329 0.07372 -1.81674 D66 -0.05368 0.00042 0.00000 0.04952 0.04948 -0.00420 D67 2.52426 0.00017 0.00000 0.05043 0.05056 2.57482 D68 1.79347 0.00015 0.00000 0.07908 0.07937 1.87284 D69 -2.65294 0.00033 0.00000 0.05531 0.05512 -2.59781 D70 -0.07500 0.00008 0.00000 0.05622 0.05621 -0.01879 D71 2.22223 0.00000 0.00000 -0.04965 -0.05106 2.17117 D72 0.25070 -0.00002 0.00000 -0.05814 -0.05801 0.19269 D73 -2.41554 -0.00019 0.00000 -0.05334 -0.05333 -2.46887 D74 -1.79946 0.00013 0.00000 -0.00421 -0.00416 -1.80361 D75 2.35715 0.00000 0.00000 -0.00075 -0.00072 2.35642 D76 0.28595 -0.00001 0.00000 -0.00674 -0.00645 0.27950 D77 1.75129 0.00014 0.00000 0.04231 0.04216 1.79346 D78 -2.41024 0.00015 0.00000 0.04539 0.04528 -2.36496 D79 -0.33212 0.00008 0.00000 0.04105 0.04065 -0.29147 D80 -2.09395 0.00010 0.00000 -0.03635 -0.03510 -2.12905 D81 -0.13268 0.00000 0.00000 -0.02913 -0.02939 -0.16206 D82 2.51233 -0.00013 0.00000 -0.02691 -0.02705 2.48528 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.261526 0.001800 NO RMS Displacement 0.063336 0.001200 NO Predicted change in Energy=-1.025855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746635 -0.706904 1.520689 2 6 0 -1.067026 -1.365075 0.348331 3 6 0 -1.147613 1.360997 0.366837 4 6 0 -0.818130 0.700691 1.536231 5 1 0 -0.244215 -1.231806 2.329154 6 1 0 -0.895950 -2.438106 0.281171 7 1 0 -1.048079 2.445079 0.332108 8 1 0 -0.391531 1.255201 2.368268 9 6 0 -2.149742 -0.796246 -0.547306 10 1 0 -3.119827 -1.079420 -0.114654 11 1 0 -2.121804 -1.262476 -1.540181 12 6 0 -2.073935 0.752659 -0.666166 13 1 0 -3.081172 1.171789 -0.536353 14 1 0 -1.761691 1.064353 -1.674221 15 6 0 0.720357 0.737060 -0.837861 16 6 0 2.574028 -0.031758 0.172709 17 6 0 0.701890 -0.644341 -0.909206 18 1 0 0.404815 1.439040 -1.596969 19 1 0 3.469693 0.003252 -0.472353 20 1 0 2.860788 -0.100958 1.225836 21 1 0 0.363436 -1.248867 -1.739529 22 8 0 1.769719 -1.154637 -0.173694 23 8 0 1.788000 1.130733 -0.033969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382122 0.000000 3 C 2.401744 2.727325 0.000000 4 C 1.409496 2.395923 1.382768 0.000000 5 H 1.086997 2.149054 3.374825 2.166252 0.000000 6 H 2.134422 1.088657 3.808393 3.381313 2.464579 7 H 3.382099 3.810236 1.089196 2.132060 4.260736 8 H 2.166644 3.376727 2.142097 1.087085 2.491673 9 C 2.500659 1.515917 2.548257 2.890526 3.477752 10 H 2.906055 2.123663 3.174444 3.345449 3.776845 11 H 3.401276 2.165540 3.386500 3.875295 4.300934 12 C 2.945231 2.554968 1.515006 2.535804 4.032110 13 H 3.634690 3.357845 2.142475 3.104658 4.694328 14 H 3.791456 3.236572 2.151977 3.365941 4.858198 15 C 3.130472 3.003458 2.308659 2.829237 3.851859 16 C 3.646872 3.881476 3.978451 3.728594 3.746047 17 C 2.829581 2.286902 3.011698 3.178008 3.424500 18 H 3.956097 3.716661 2.504528 3.443501 4.792608 19 H 4.717411 4.809123 4.885410 4.786048 4.813203 20 H 3.669824 4.218498 4.352295 3.778018 3.483844 21 H 3.486402 2.533552 3.678510 3.990924 4.113843 22 O 3.066502 2.892044 3.889912 3.614284 3.213430 23 O 3.495461 3.811349 2.971783 3.072845 3.910989 6 7 8 9 10 6 H 0.000000 7 H 4.885820 0.000000 8 H 4.272111 2.448023 0.000000 9 C 2.225774 3.534575 3.974961 0.000000 10 H 2.635969 4.112643 4.365657 1.099291 0.000000 11 H 2.490411 4.290026 4.960698 1.097248 1.749768 12 C 3.530733 2.216578 3.505827 1.555307 2.180497 13 H 4.298242 2.551266 3.959539 2.177348 2.290692 14 H 4.103691 2.537913 4.272643 2.209604 2.978682 15 C 3.734482 2.722779 3.432788 3.266943 4.309250 16 C 4.224100 4.390876 3.907850 4.839097 5.796564 17 C 2.680985 3.761352 3.942799 2.878515 3.927611 18 H 4.500184 2.616172 4.048589 3.553035 4.578537 19 H 5.058347 5.198071 4.954348 5.676519 6.687444 20 H 4.524127 4.749768 3.704308 5.360304 6.206613 21 H 2.661498 4.464223 4.869736 2.818213 3.847343 22 O 2.993324 4.599324 4.115810 3.953505 4.890481 23 O 4.476551 3.147199 3.246012 4.413906 5.383126 11 12 13 14 15 11 H 0.000000 12 C 2.197035 0.000000 13 H 2.802447 1.098657 0.000000 14 H 2.358343 1.100374 1.745656 0.000000 15 C 3.545318 2.799605 3.838166 2.639542 0.000000 16 C 5.147767 4.787753 5.825168 4.838499 2.246871 17 C 2.958626 3.117030 4.212945 3.094207 1.383365 18 H 3.699354 2.735273 3.653551 2.200025 1.081012 19 H 5.831567 5.597409 6.654578 5.471545 2.868958 20 H 5.816029 5.353486 6.327091 5.579927 3.089104 21 H 2.493259 3.331514 4.378645 3.141881 2.210045 22 O 4.125878 4.319025 5.392117 4.432421 2.262918 23 O 4.825214 3.931558 4.895192 3.910900 1.393227 16 17 18 19 20 16 C 0.000000 17 C 2.247376 0.000000 18 H 3.162355 2.213989 0.000000 19 H 1.104331 2.875926 3.566472 0.000000 20 H 1.093662 3.084559 4.046186 1.807061 0.000000 21 H 3.166184 1.081406 2.692002 3.580834 4.043247 22 O 1.423996 1.393427 3.258195 2.078417 2.063820 23 O 1.418430 2.257556 2.109792 2.071590 2.062776 21 22 23 21 H 0.000000 22 O 2.106739 0.000000 23 O 3.255888 2.289710 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.775864 -0.670991 1.476745 2 6 0 -1.058416 -1.359008 0.311817 3 6 0 -1.146859 1.366396 0.260278 4 6 0 -0.851585 0.736305 1.455203 5 1 0 -0.297041 -1.174036 2.312949 6 1 0 -0.882479 -2.432774 0.276533 7 1 0 -1.049222 2.449626 0.201748 8 1 0 -0.452170 1.312656 2.285889 9 6 0 -2.114707 -0.816201 -0.630315 10 1 0 -3.096828 -1.091947 -0.220628 11 1 0 -2.055110 -1.306706 -1.610012 12 6 0 -2.039458 0.729548 -0.785157 13 1 0 -3.051323 1.148284 -0.696616 14 1 0 -1.697316 1.017331 -1.790614 15 6 0 0.758814 0.719342 -0.870934 16 6 0 2.582713 -0.017898 0.214561 17 6 0 0.746255 -0.663454 -0.908548 18 1 0 0.464792 1.401273 -1.656496 19 1 0 3.497624 0.004260 -0.403495 20 1 0 2.837257 -0.060085 1.277352 21 1 0 0.435025 -1.289460 -1.733588 22 8 0 1.792416 -1.151752 -0.128323 23 8 0 1.800264 1.136421 -0.044792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555541 1.0007970 0.9304006 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6085649907 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 -0.029859 0.002242 0.006212 Ang= -3.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490123507 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0093 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 0.000123665 -0.000483837 0.001288254 2 6 -0.000723027 -0.001150616 -0.000912420 3 6 0.000302064 0.001727374 -0.001257603 4 6 0.000025011 0.000479319 0.000056478 5 1 0.000066167 -0.000074482 -0.000019963 6 1 -0.000058250 0.000004471 -0.000178545 7 1 0.000058014 0.000051130 -0.000089610 8 1 -0.000005400 0.000024306 0.000001164 9 6 0.000806940 0.000297796 -0.001275092 10 1 0.000113753 0.000346744 -0.000114484 11 1 0.000467362 -0.000258996 0.000000592 12 6 -0.001077910 -0.000355720 0.001025682 13 1 0.000136568 0.000157208 0.000458857 14 1 -0.000947666 -0.000671411 0.000436354 15 6 0.002512767 0.000709619 0.000666501 16 6 -0.000390783 -0.002225218 -0.000515766 17 6 -0.001013106 -0.000806340 0.000372858 18 1 0.000190923 0.000047151 -0.000036107 19 1 0.000058795 -0.000418165 0.000053909 20 1 0.000033953 0.000287779 0.000015607 21 1 -0.000369238 -0.000003552 -0.000015679 22 8 0.001888801 0.001625552 0.000225160 23 8 -0.002199404 0.000689887 -0.000186145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512767 RMS 0.000789130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001629939 RMS 0.000360202 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 --- -0.03893 0.00116 0.00281 0.00449 0.00514 Eigenvalues --- 0.01346 0.01451 0.01505 0.01608 0.02307 Eigenvalues --- 0.02382 0.02537 0.02845 0.03221 0.03513 Eigenvalues --- 0.03617 0.04080 0.04365 0.04645 0.05186 Eigenvalues --- 0.05186 0.05472 0.07201 0.07223 0.07509 Eigenvalues --- 0.07550 0.07946 0.08543 0.09210 0.09462 Eigenvalues --- 0.09645 0.10158 0.10676 0.10968 0.11808 Eigenvalues --- 0.11869 0.12634 0.14533 0.18475 0.18989 Eigenvalues --- 0.23145 0.25518 0.25769 0.25818 0.28636 Eigenvalues --- 0.29245 0.29885 0.30411 0.31507 0.31906 Eigenvalues --- 0.31978 0.32751 0.33969 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37365 0.38793 0.39102 Eigenvalues --- 0.41491 0.41590 0.43856 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D82 1 -0.56213 -0.56128 0.17523 -0.17375 -0.15783 D73 R17 D31 D2 D35 1 0.15434 0.12365 0.11981 -0.11531 -0.11476 RFO step: Lambda0=1.917615311D-07 Lambda=-5.96250540D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03605717 RMS(Int)= 0.00094799 Iteration 2 RMS(Cart)= 0.00116240 RMS(Int)= 0.00028112 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61183 0.00110 0.00000 0.00158 0.00159 2.61342 R2 2.66356 0.00104 0.00000 0.00402 0.00399 2.66755 R3 2.05413 0.00005 0.00000 0.00020 0.00020 2.05433 R4 2.05726 0.00000 0.00000 0.00029 0.00029 2.05755 R5 2.86467 -0.00005 0.00000 -0.00262 -0.00256 2.86211 R6 4.32162 -0.00011 0.00000 0.00377 0.00375 4.32537 R7 2.61305 0.00057 0.00000 0.00007 0.00003 2.61308 R8 2.05828 0.00006 0.00000 -0.00022 -0.00022 2.05807 R9 2.86295 0.00045 0.00000 -0.00214 -0.00214 2.86081 R10 4.36273 0.00053 0.00000 0.01299 0.01298 4.37571 R11 2.05429 0.00001 0.00000 -0.00002 -0.00002 2.05428 R12 2.07736 -0.00023 0.00000 -0.00080 -0.00080 2.07656 R13 2.07350 0.00012 0.00000 0.00085 0.00085 2.07435 R14 2.93910 -0.00009 0.00000 0.00446 0.00455 2.94366 R15 2.07616 -0.00001 0.00000 -0.00013 -0.00013 2.07603 R16 2.07941 -0.00086 0.00000 -0.00281 -0.00281 2.07660 R17 2.61418 0.00064 0.00000 -0.00105 -0.00126 2.61293 R18 2.04282 0.00000 0.00000 0.00027 0.00027 2.04309 R19 2.63282 -0.00143 0.00000 -0.00723 -0.00729 2.62553 R20 2.08688 0.00000 0.00000 0.00013 0.00013 2.08702 R21 2.06672 0.00001 0.00000 0.00012 0.00012 2.06684 R22 2.69096 -0.00163 0.00000 -0.01304 -0.01291 2.67805 R23 2.68044 0.00133 0.00000 0.01107 0.01119 2.69163 R24 2.04356 0.00013 0.00000 0.00009 0.00009 2.04365 R25 2.63320 0.00045 0.00000 0.00432 0.00428 2.63747 A1 2.06367 -0.00025 0.00000 0.00238 0.00206 2.06572 A2 2.10374 0.00004 0.00000 -0.00354 -0.00340 2.10034 A3 2.09149 0.00018 0.00000 -0.00046 -0.00028 2.09121 A4 2.07747 0.00011 0.00000 0.00093 0.00094 2.07840 A5 2.08063 -0.00020 0.00000 0.01114 0.01064 2.09126 A6 1.70827 -0.00032 0.00000 0.00035 0.00069 1.70897 A7 2.03269 0.00010 0.00000 -0.00613 -0.00573 2.02695 A8 1.72659 0.00005 0.00000 0.00313 0.00309 1.72967 A9 1.68033 0.00026 0.00000 -0.01674 -0.01701 1.66331 A10 2.07199 0.00019 0.00000 0.00403 0.00399 2.07598 A11 2.13008 -0.00061 0.00000 -0.01210 -0.01260 2.11748 A12 1.69053 -0.00041 0.00000 -0.00208 -0.00173 1.68880 A13 2.01949 0.00035 0.00000 0.00271 0.00314 2.02263 A14 1.75017 0.00004 0.00000 -0.00664 -0.00663 1.74354 A15 1.60120 0.00056 0.00000 0.02260 0.02226 1.62346 A16 2.07104 0.00025 0.00000 0.00132 0.00096 2.07200 A17 2.09201 -0.00010 0.00000 -0.00293 -0.00273 2.08929 A18 2.09117 -0.00013 0.00000 0.00216 0.00233 2.09350 A19 1.87663 -0.00024 0.00000 0.00196 0.00233 1.87896 A20 1.93585 -0.00009 0.00000 -0.00773 -0.00711 1.92873 A21 1.96496 0.00031 0.00000 0.00559 0.00396 1.96891 A22 1.84331 0.00017 0.00000 -0.00186 -0.00211 1.84120 A23 1.90670 -0.00027 0.00000 -0.00065 -0.00015 1.90656 A24 1.93132 0.00010 0.00000 0.00229 0.00275 1.93407 A25 1.95798 0.00043 0.00000 0.00981 0.00815 1.96613 A26 1.90372 -0.00025 0.00000 -0.01031 -0.00973 1.89399 A27 1.91495 0.00026 0.00000 0.00479 0.00525 1.92020 A28 1.90309 0.00035 0.00000 0.00187 0.00237 1.90545 A29 1.94544 -0.00084 0.00000 -0.00750 -0.00700 1.93843 A30 1.83416 0.00004 0.00000 0.00048 0.00023 1.83439 A31 1.86083 -0.00013 0.00000 0.00092 0.00069 1.86152 A32 1.52554 0.00003 0.00000 0.00474 0.00485 1.53039 A33 1.81582 -0.00005 0.00000 -0.01593 -0.01579 1.80003 A34 2.22476 -0.00019 0.00000 -0.00219 -0.00241 2.22236 A35 1.89879 0.00025 0.00000 0.00456 0.00468 1.90348 A36 2.03239 0.00001 0.00000 0.00202 0.00207 2.03446 A37 1.93031 -0.00006 0.00000 -0.00093 -0.00094 1.92937 A38 1.91878 -0.00033 0.00000 -0.00070 -0.00072 1.91806 A39 1.91596 0.00028 0.00000 0.00188 0.00186 1.91782 A40 1.90970 0.00014 0.00000 0.00718 0.00717 1.91687 A41 1.91502 -0.00025 0.00000 -0.00744 -0.00745 1.90756 A42 1.87320 0.00023 0.00000 0.00004 0.00010 1.87330 A43 1.87201 0.00039 0.00000 0.00238 0.00216 1.87416 A44 1.57474 -0.00027 0.00000 -0.01387 -0.01378 1.56096 A45 1.75899 0.00022 0.00000 0.01662 0.01680 1.77580 A46 2.21680 -0.00011 0.00000 0.00210 0.00191 2.21871 A47 1.90524 -0.00034 0.00000 -0.00452 -0.00446 1.90079 A48 2.02685 0.00030 0.00000 0.00110 0.00121 2.02806 A49 1.84676 0.00011 0.00000 0.00348 0.00333 1.85008 A50 1.85162 -0.00024 0.00000 -0.00455 -0.00473 1.84690 D1 3.00730 -0.00014 0.00000 -0.00863 -0.00847 2.99883 D2 -0.59833 -0.00010 0.00000 0.00377 0.00409 -0.59424 D3 1.17770 -0.00003 0.00000 -0.01281 -0.01281 1.16489 D4 0.10107 -0.00002 0.00000 -0.00087 -0.00083 0.10024 D5 2.77863 0.00002 0.00000 0.01153 0.01173 2.79036 D6 -1.72854 0.00008 0.00000 -0.00505 -0.00517 -1.73370 D7 -0.04837 0.00015 0.00000 0.02491 0.02488 -0.02349 D8 -2.93337 0.00008 0.00000 0.02220 0.02211 -2.91126 D9 2.85956 0.00001 0.00000 0.01677 0.01685 2.87641 D10 -0.02544 -0.00005 0.00000 0.01406 0.01407 -0.01136 D11 -1.38525 0.00005 0.00000 -0.07822 -0.07808 -1.46333 D12 2.89057 0.00003 0.00000 -0.07305 -0.07315 2.81742 D13 0.71574 -0.00026 0.00000 -0.07432 -0.07427 0.64147 D14 1.30393 0.00009 0.00000 -0.06445 -0.06431 1.23962 D15 -0.70343 0.00007 0.00000 -0.05928 -0.05938 -0.76281 D16 -2.87827 -0.00022 0.00000 -0.06055 -0.06049 -2.93876 D17 3.10589 0.00031 0.00000 -0.07128 -0.07108 3.03481 D18 1.09853 0.00030 0.00000 -0.06611 -0.06616 1.03237 D19 -1.07631 0.00001 0.00000 -0.06738 -0.06727 -1.14357 D20 -0.93330 -0.00009 0.00000 -0.01626 -0.01640 -0.94970 D21 3.09545 0.00004 0.00000 -0.01355 -0.01349 3.08196 D22 1.05892 -0.00023 0.00000 -0.01335 -0.01331 1.04562 D23 -3.04817 -0.00013 0.00000 -0.01814 -0.01836 -3.06653 D24 0.98058 0.00000 0.00000 -0.01542 -0.01545 0.96513 D25 -1.05595 -0.00027 0.00000 -0.01522 -0.01527 -1.07122 D26 1.17369 -0.00031 0.00000 -0.00849 -0.00910 1.16459 D27 -1.08074 -0.00018 0.00000 -0.00577 -0.00619 -1.08693 D28 -3.11728 -0.00045 0.00000 -0.00557 -0.00600 -3.12328 D29 -2.97213 -0.00004 0.00000 -0.00344 -0.00355 -2.97568 D30 -0.08701 0.00003 0.00000 -0.00150 -0.00153 -0.08854 D31 0.55535 0.00009 0.00000 0.01199 0.01167 0.56702 D32 -2.84271 0.00016 0.00000 0.01393 0.01368 -2.82902 D33 -1.12710 -0.00019 0.00000 -0.01136 -0.01128 -1.13838 D34 1.75802 -0.00012 0.00000 -0.00942 -0.00926 1.74876 D35 -0.37996 -0.00059 0.00000 -0.07968 -0.07960 -0.45956 D36 1.73039 -0.00004 0.00000 -0.07801 -0.07803 1.65236 D37 -2.55236 0.00000 0.00000 -0.08053 -0.08030 -2.63266 D38 3.13672 -0.00043 0.00000 -0.06508 -0.06513 3.07159 D39 -1.03611 0.00011 0.00000 -0.06341 -0.06356 -1.09967 D40 0.96433 0.00016 0.00000 -0.06593 -0.06583 0.89850 D41 1.35154 -0.00080 0.00000 -0.06931 -0.06939 1.28215 D42 -2.82129 -0.00026 0.00000 -0.06764 -0.06782 -2.88911 D43 -0.82085 -0.00021 0.00000 -0.07016 -0.07009 -0.89094 D44 1.06107 0.00013 0.00000 -0.01903 -0.01887 1.04221 D45 -2.98004 -0.00009 0.00000 -0.01955 -0.01960 -2.99964 D46 -0.94446 -0.00007 0.00000 -0.01743 -0.01742 -0.96187 D47 -3.11189 0.00022 0.00000 -0.01706 -0.01681 -3.12870 D48 -0.86982 0.00000 0.00000 -0.01757 -0.01754 -0.88736 D49 1.16576 0.00002 0.00000 -0.01546 -0.01536 1.15041 D50 -1.07815 0.00070 0.00000 -0.01019 -0.00959 -1.08775 D51 1.16392 0.00049 0.00000 -0.01071 -0.01033 1.15359 D52 -3.08368 0.00050 0.00000 -0.00859 -0.00814 -3.09182 D53 -0.22256 0.00056 0.00000 0.10259 0.10281 -0.11975 D54 -2.33328 0.00036 0.00000 0.10795 0.10817 -2.22511 D55 1.93284 0.00059 0.00000 0.11052 0.11046 2.04330 D56 1.86103 0.00027 0.00000 0.10816 0.10817 1.96920 D57 -0.24968 0.00008 0.00000 0.11352 0.11352 -0.13616 D58 -2.26676 0.00030 0.00000 0.11608 0.11582 -2.15094 D59 -2.39988 0.00037 0.00000 0.10683 0.10710 -2.29278 D60 1.77259 0.00018 0.00000 0.11219 0.11246 1.88505 D61 -0.24448 0.00040 0.00000 0.11476 0.11475 -0.12973 D62 -0.07586 -0.00006 0.00000 0.02170 0.02173 -0.05413 D63 1.73668 -0.00016 0.00000 0.00606 0.00592 1.74260 D64 -1.96748 -0.00035 0.00000 0.00351 0.00340 -1.96408 D65 -1.81674 0.00009 0.00000 0.01557 0.01574 -1.80100 D66 -0.00420 -0.00001 0.00000 -0.00006 -0.00007 -0.00427 D67 2.57482 -0.00020 0.00000 -0.00261 -0.00259 2.57224 D68 1.87284 -0.00007 0.00000 0.00589 0.00602 1.87886 D69 -2.59781 -0.00016 0.00000 -0.00974 -0.00979 -2.60760 D70 -0.01879 -0.00036 0.00000 -0.01230 -0.01231 -0.03109 D71 2.17117 0.00007 0.00000 0.00540 0.00525 2.17642 D72 0.19269 0.00014 0.00000 0.01007 0.01008 0.20277 D73 -2.46887 0.00009 0.00000 0.00320 0.00325 -2.46562 D74 -1.80361 -0.00041 0.00000 -0.00297 -0.00297 -1.80658 D75 2.35642 -0.00021 0.00000 -0.00599 -0.00598 2.35045 D76 0.27950 -0.00011 0.00000 -0.00108 -0.00108 0.27842 D77 1.79346 -0.00022 0.00000 -0.00527 -0.00526 1.78820 D78 -2.36496 -0.00027 0.00000 -0.01001 -0.01001 -2.37498 D79 -0.29147 -0.00012 0.00000 -0.00550 -0.00549 -0.29696 D80 -2.12905 -0.00022 0.00000 -0.00132 -0.00120 -2.13025 D81 -0.16206 0.00020 0.00000 0.00733 0.00731 -0.15476 D82 2.48528 -0.00009 0.00000 0.00571 0.00562 2.49090 Item Value Threshold Converged? Maximum Force 0.001630 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.192091 0.001800 NO RMS Displacement 0.036000 0.001200 NO Predicted change in Energy=-3.598359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762975 -0.701672 1.525617 2 6 0 -1.079316 -1.363371 0.353152 3 6 0 -1.136303 1.369040 0.362328 4 6 0 -0.807205 0.709226 1.532126 5 1 0 -0.275701 -1.230976 2.340598 6 1 0 -0.920546 -2.438863 0.293009 7 1 0 -1.020627 2.451012 0.317010 8 1 0 -0.362567 1.258347 2.358261 9 6 0 -2.131338 -0.791389 -0.574203 10 1 0 -3.113683 -1.117833 -0.205496 11 1 0 -2.035960 -1.225172 -1.578035 12 6 0 -2.098320 0.764660 -0.638204 13 1 0 -3.104627 1.155597 -0.434703 14 1 0 -1.855283 1.113197 -1.651618 15 6 0 0.725731 0.718547 -0.850666 16 6 0 2.578269 -0.029076 0.172680 17 6 0 0.706567 -0.663289 -0.895647 18 1 0 0.407403 1.404176 -1.623634 19 1 0 3.473506 -0.001625 -0.473462 20 1 0 2.866867 -0.072175 1.226763 21 1 0 0.365706 -1.285077 -1.712186 22 8 0 1.781939 -1.154873 -0.154113 23 8 0 1.783836 1.131851 -0.050704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382964 0.000000 3 C 2.404259 2.733021 0.000000 4 C 1.411606 2.399934 1.382783 0.000000 5 H 1.087103 2.147852 3.378502 2.168066 0.000000 6 H 2.135880 1.088810 3.814640 3.385073 2.463217 7 H 3.386227 3.815006 1.089081 2.134449 4.266950 8 H 2.166863 3.377513 2.143518 1.087076 2.490900 9 C 2.507930 1.514563 2.556294 2.905477 3.483202 10 H 2.948859 2.123917 3.227537 3.417209 3.814386 11 H 3.395173 2.159572 3.362191 3.863267 4.295839 12 C 2.935199 2.559233 1.513874 2.525942 4.022159 13 H 3.574302 3.326831 2.134272 3.057092 4.626106 14 H 3.818600 3.279423 2.153687 3.376076 4.891627 15 C 3.143244 3.006951 2.315527 2.833315 3.871391 16 C 3.666979 3.897543 3.973504 3.722179 3.780156 17 C 2.832587 2.288885 3.018117 3.173230 3.429344 18 H 3.965118 3.711783 2.515613 3.452108 4.808929 19 H 4.736471 4.823467 4.881353 4.780396 4.846318 20 H 3.696125 4.242964 4.341627 3.768639 3.529757 21 H 3.478167 2.521872 3.688356 3.984787 4.103583 22 O 3.082770 2.913343 3.892683 3.608592 3.234696 23 O 3.511815 3.819277 2.958727 3.065528 3.942458 6 7 8 9 10 6 H 0.000000 7 H 4.890958 0.000000 8 H 4.271529 2.454016 0.000000 9 C 2.220866 3.541343 3.991154 0.000000 10 H 2.608347 4.170198 4.448339 1.098869 0.000000 11 H 2.493592 4.258689 4.945961 1.097699 1.748391 12 C 3.537919 2.217575 3.497908 1.557715 2.182196 13 H 4.268480 2.566365 3.915367 2.181172 2.284973 14 H 4.156012 2.522281 4.281168 2.205556 2.941485 15 C 3.739981 2.722989 3.431178 3.243329 4.304606 16 C 4.250089 4.373067 3.883649 4.829011 5.807471 17 C 2.685715 3.761995 3.927295 2.858923 3.908609 18 H 4.495100 2.627021 4.058276 3.516677 4.557378 19 H 5.082844 5.180493 4.931698 5.661109 6.686463 20 H 4.562632 4.723001 3.671488 5.361231 6.237928 21 H 2.646975 4.471903 4.854680 2.788182 3.795290 22 O 3.025223 4.591159 4.090789 3.952509 4.896031 23 O 4.492419 3.120964 3.228957 4.393347 5.391728 11 12 13 14 15 11 H 0.000000 12 C 2.201500 0.000000 13 H 2.849091 1.098590 0.000000 14 H 2.346492 1.098887 1.744575 0.000000 15 C 3.454569 2.832407 3.877587 2.731100 0.000000 16 C 5.078066 4.812279 5.836752 4.928410 2.244565 17 C 2.881462 3.157959 4.248061 3.207876 1.382700 18 H 3.589648 2.767436 3.716141 2.281490 1.081157 19 H 5.750771 5.626684 6.679260 5.570177 2.865519 20 H 5.764894 5.369495 6.318753 5.655872 3.086327 21 H 2.406155 3.380278 4.430809 3.269277 2.210508 22 O 4.075395 4.356072 5.412535 4.540489 2.260633 23 O 4.741217 3.943491 4.903580 3.975734 1.389369 16 17 18 19 20 16 C 0.000000 17 C 2.246512 0.000000 18 H 3.161268 2.212211 0.000000 19 H 1.104402 2.876107 3.563729 0.000000 20 H 1.093726 3.085601 4.043927 1.806586 0.000000 21 H 3.166337 1.081454 2.691034 3.583310 4.045289 22 O 1.417164 1.395691 3.255392 2.072044 2.063037 23 O 1.424351 2.257646 2.107804 2.078095 2.062658 21 22 23 21 H 0.000000 22 O 2.109564 0.000000 23 O 3.257784 2.289062 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.790472 -0.659434 1.485026 2 6 0 -1.066658 -1.359468 0.324740 3 6 0 -1.141156 1.371427 0.246847 4 6 0 -0.843791 0.750628 1.446126 5 1 0 -0.324991 -1.159648 2.330548 6 1 0 -0.899335 -2.435126 0.303058 7 1 0 -1.030986 2.452284 0.171293 8 1 0 -0.428078 1.328328 2.267819 9 6 0 -2.093448 -0.824187 -0.651518 10 1 0 -3.084518 -1.146163 -0.302771 11 1 0 -1.964708 -1.288198 -1.637957 12 6 0 -2.068319 0.729327 -0.763050 13 1 0 -3.082823 1.119068 -0.602482 14 1 0 -1.796640 1.048013 -1.779014 15 6 0 0.761139 0.697160 -0.888187 16 6 0 2.586232 -0.004879 0.213743 17 6 0 0.752087 -0.685509 -0.890553 18 1 0 0.462252 1.356150 -1.691492 19 1 0 3.500602 0.009017 -0.405482 20 1 0 2.842758 -0.013160 1.276929 21 1 0 0.440266 -1.334788 -1.697242 22 8 0 1.807385 -1.146028 -0.101743 23 8 0 1.791679 1.142758 -0.069787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533521 0.9984346 0.9271728 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1064948185 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004816 0.000099 -0.001244 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490464366 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0093 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 0.000040851 0.000112907 0.000133074 2 6 -0.000131345 -0.000208235 0.000242306 3 6 0.000305704 0.000058417 0.000274308 4 6 0.000107585 0.000043526 -0.000146355 5 1 0.000066398 0.000066767 -0.000031567 6 1 0.000055595 0.000015557 0.000011251 7 1 -0.000038240 -0.000035487 0.000009881 8 1 -0.000017235 0.000060837 0.000017841 9 6 0.000145836 0.000405733 -0.000555084 10 1 -0.000058099 0.000172642 -0.000116482 11 1 0.000186604 -0.000034035 -0.000062245 12 6 -0.000549821 -0.000473702 0.000022149 13 1 -0.000064885 -0.000063766 0.000247380 14 1 -0.000076093 -0.000020299 -0.000016166 15 6 -0.000622725 0.000419462 -0.000655310 16 6 0.000068757 0.001999127 0.000182545 17 6 0.000856699 -0.000589980 0.000182145 18 1 -0.000286078 0.000115527 0.000093036 19 1 -0.000002203 0.000214989 -0.000016630 20 1 0.000008168 -0.000165576 -0.000021956 21 1 0.000131085 0.000044382 -0.000063365 22 8 -0.001623428 -0.001020386 -0.000023280 23 8 0.001496870 -0.001118406 0.000292525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001999127 RMS 0.000468753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001346622 RMS 0.000193647 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 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00065 0.00275 0.00450 0.00516 Eigenvalues --- 0.01346 0.01451 0.01504 0.01608 0.02307 Eigenvalues --- 0.02390 0.02539 0.02841 0.03221 0.03519 Eigenvalues --- 0.03620 0.04083 0.04363 0.04647 0.05189 Eigenvalues --- 0.05189 0.05472 0.07197 0.07226 0.07509 Eigenvalues --- 0.07548 0.07946 0.08543 0.09220 0.09484 Eigenvalues --- 0.09664 0.10159 0.10680 0.10971 0.11811 Eigenvalues --- 0.11868 0.12640 0.14559 0.18566 0.18991 Eigenvalues --- 0.23162 0.25528 0.25813 0.25857 0.28656 Eigenvalues --- 0.29260 0.29887 0.30414 0.31514 0.31909 Eigenvalues --- 0.31979 0.32751 0.33969 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37362 0.38793 0.39102 Eigenvalues --- 0.41525 0.41608 0.43862 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D82 1 0.56285 0.56062 -0.17471 0.17431 0.15669 D73 R17 D31 D2 D35 1 -0.15543 -0.12365 -0.11891 0.11641 0.11442 RFO step: Lambda0=6.638368872D-08 Lambda=-2.53153315D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03948034 RMS(Int)= 0.00096068 Iteration 2 RMS(Cart)= 0.00120664 RMS(Int)= 0.00027923 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00027923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61342 0.00016 0.00000 -0.00104 -0.00102 2.61240 R2 2.66755 -0.00007 0.00000 0.00010 0.00019 2.66773 R3 2.05433 -0.00003 0.00000 -0.00003 -0.00003 2.05430 R4 2.05755 -0.00001 0.00000 0.00016 0.00016 2.05771 R5 2.86211 0.00035 0.00000 -0.00070 -0.00073 2.86138 R6 4.32537 -0.00011 0.00000 0.02567 0.02564 4.35101 R7 2.61308 -0.00016 0.00000 -0.00083 -0.00077 2.61231 R8 2.05807 -0.00004 0.00000 -0.00015 -0.00015 2.05792 R9 2.86081 0.00036 0.00000 0.00168 0.00168 2.86248 R10 4.37571 0.00012 0.00000 -0.02189 -0.02189 4.35383 R11 2.05428 0.00004 0.00000 0.00008 0.00008 2.05436 R12 2.07656 -0.00004 0.00000 -0.00024 -0.00024 2.07632 R13 2.07435 0.00009 0.00000 0.00100 0.00100 2.07535 R14 2.94366 -0.00038 0.00000 0.00229 0.00225 2.94591 R15 2.07603 0.00008 0.00000 0.00011 0.00011 2.07615 R16 2.07660 -0.00001 0.00000 -0.00078 -0.00078 2.07582 R17 2.61293 0.00035 0.00000 0.00096 0.00067 2.61359 R18 2.04309 0.00009 0.00000 0.00036 0.00036 2.04345 R19 2.62553 0.00071 0.00000 0.00866 0.00858 2.63411 R20 2.08702 0.00001 0.00000 0.00008 0.00008 2.08710 R21 2.06684 -0.00001 0.00000 -0.00017 -0.00017 2.06667 R22 2.67805 0.00135 0.00000 0.01420 0.01440 2.69245 R23 2.69163 -0.00118 0.00000 -0.01420 -0.01400 2.67763 R24 2.04365 -0.00002 0.00000 -0.00004 -0.00004 2.04361 R25 2.63747 -0.00061 0.00000 -0.00810 -0.00818 2.62929 A1 2.06572 -0.00002 0.00000 0.00357 0.00322 2.06894 A2 2.10034 0.00005 0.00000 -0.00358 -0.00342 2.09692 A3 2.09121 -0.00003 0.00000 -0.00156 -0.00138 2.08982 A4 2.07840 0.00000 0.00000 -0.00168 -0.00170 2.07671 A5 2.09126 0.00000 0.00000 0.01479 0.01426 2.10552 A6 1.70897 -0.00003 0.00000 -0.00722 -0.00701 1.70196 A7 2.02695 0.00004 0.00000 -0.00306 -0.00279 2.02416 A8 1.72967 -0.00007 0.00000 0.00326 0.00337 1.73305 A9 1.66331 0.00001 0.00000 -0.01877 -0.01900 1.64431 A10 2.07598 -0.00005 0.00000 0.00141 0.00142 2.07740 A11 2.11748 0.00001 0.00000 -0.00822 -0.00879 2.10869 A12 1.68880 -0.00004 0.00000 0.01088 0.01106 1.69987 A13 2.02263 0.00003 0.00000 -0.00125 -0.00094 2.02169 A14 1.74354 0.00004 0.00000 -0.00592 -0.00578 1.73776 A15 1.62346 0.00003 0.00000 0.01521 0.01495 1.63841 A16 2.07200 0.00005 0.00000 -0.00319 -0.00350 2.06849 A17 2.08929 0.00003 0.00000 0.00150 0.00166 2.09095 A18 2.09350 -0.00006 0.00000 0.00294 0.00309 2.09658 A19 1.87896 0.00007 0.00000 0.00543 0.00592 1.88488 A20 1.92873 -0.00002 0.00000 -0.00564 -0.00512 1.92361 A21 1.96891 0.00002 0.00000 0.00072 -0.00089 1.96802 A22 1.84120 0.00004 0.00000 -0.00290 -0.00314 1.83806 A23 1.90656 -0.00021 0.00000 -0.00087 -0.00034 1.90622 A24 1.93407 0.00010 0.00000 0.00314 0.00357 1.93764 A25 1.96613 0.00002 0.00000 0.00445 0.00289 1.96902 A26 1.89399 0.00002 0.00000 -0.00712 -0.00668 1.88731 A27 1.92020 -0.00003 0.00000 -0.00011 0.00042 1.92062 A28 1.90545 -0.00001 0.00000 0.00117 0.00173 1.90719 A29 1.93843 -0.00005 0.00000 -0.00157 -0.00119 1.93725 A30 1.83439 0.00006 0.00000 0.00290 0.00265 1.83704 A31 1.86152 -0.00004 0.00000 0.00718 0.00662 1.86815 A32 1.53039 -0.00001 0.00000 0.00986 0.01003 1.54042 A33 1.80003 0.00010 0.00000 -0.00763 -0.00725 1.79278 A34 2.22236 0.00009 0.00000 0.00125 0.00115 2.22350 A35 1.90348 -0.00023 0.00000 -0.00365 -0.00368 1.89980 A36 2.03446 0.00014 0.00000 -0.00327 -0.00319 2.03127 A37 1.92937 0.00001 0.00000 0.00024 0.00022 1.92959 A38 1.91806 0.00015 0.00000 0.00005 0.00006 1.91812 A39 1.91782 -0.00015 0.00000 -0.00030 -0.00029 1.91753 A40 1.91687 -0.00012 0.00000 -0.00885 -0.00888 1.90799 A41 1.90756 0.00009 0.00000 0.00883 0.00880 1.91636 A42 1.87330 0.00002 0.00000 0.00006 0.00008 1.87338 A43 1.87416 -0.00005 0.00000 -0.00570 -0.00626 1.86790 A44 1.56096 0.00005 0.00000 -0.01496 -0.01476 1.54620 A45 1.77580 -0.00019 0.00000 0.00462 0.00498 1.78077 A46 2.21871 -0.00006 0.00000 0.00030 0.00013 2.21884 A47 1.90079 0.00015 0.00000 0.00385 0.00381 1.90460 A48 2.02806 -0.00001 0.00000 0.00559 0.00564 2.03370 A49 1.85008 -0.00015 0.00000 -0.00412 -0.00444 1.84564 A50 1.84690 0.00020 0.00000 0.00422 0.00391 1.85081 D1 2.99883 -0.00002 0.00000 -0.01305 -0.01298 2.98585 D2 -0.59424 0.00008 0.00000 0.01085 0.01116 -0.58308 D3 1.16489 0.00008 0.00000 -0.01198 -0.01219 1.15270 D4 0.10024 0.00000 0.00000 -0.00565 -0.00561 0.09463 D5 2.79036 0.00010 0.00000 0.01825 0.01853 2.80888 D6 -1.73370 0.00010 0.00000 -0.00458 -0.00482 -1.73852 D7 -0.02349 0.00005 0.00000 0.02055 0.02058 -0.00291 D8 -2.91126 0.00000 0.00000 0.01464 0.01462 -2.89664 D9 2.87641 0.00005 0.00000 0.01290 0.01294 2.88935 D10 -0.01136 -0.00001 0.00000 0.00699 0.00699 -0.00437 D11 -1.46333 0.00000 0.00000 -0.08186 -0.08188 -1.54521 D12 2.81742 -0.00008 0.00000 -0.07849 -0.07874 2.73868 D13 0.64147 -0.00020 0.00000 -0.07882 -0.07884 0.56264 D14 1.23962 0.00009 0.00000 -0.05847 -0.05833 1.18129 D15 -0.76281 0.00001 0.00000 -0.05510 -0.05520 -0.81801 D16 -2.93876 -0.00012 0.00000 -0.05543 -0.05529 -2.99405 D17 3.03481 0.00003 0.00000 -0.06525 -0.06494 2.96987 D18 1.03237 -0.00005 0.00000 -0.06188 -0.06181 0.97057 D19 -1.14357 -0.00018 0.00000 -0.06221 -0.06190 -1.20547 D20 -0.94970 -0.00005 0.00000 -0.03996 -0.03991 -0.98962 D21 3.08196 0.00000 0.00000 -0.03300 -0.03297 3.04899 D22 1.04562 0.00002 0.00000 -0.03576 -0.03584 1.00978 D23 -3.06653 -0.00003 0.00000 -0.03708 -0.03710 -3.10364 D24 0.96513 0.00003 0.00000 -0.03012 -0.03016 0.93497 D25 -1.07122 0.00004 0.00000 -0.03289 -0.03303 -1.10425 D26 1.16459 -0.00006 0.00000 -0.03025 -0.03054 1.13404 D27 -1.08693 0.00000 0.00000 -0.02329 -0.02360 -1.11053 D28 -3.12328 0.00001 0.00000 -0.02605 -0.02647 3.13344 D29 -2.97568 -0.00007 0.00000 -0.01163 -0.01176 -2.98745 D30 -0.08854 0.00001 0.00000 -0.00593 -0.00600 -0.09454 D31 0.56702 -0.00005 0.00000 0.01164 0.01136 0.57838 D32 -2.82902 0.00002 0.00000 0.01734 0.01712 -2.81190 D33 -1.13838 -0.00006 0.00000 -0.01162 -0.01144 -1.14982 D34 1.74876 0.00001 0.00000 -0.00592 -0.00568 1.74308 D35 -0.45956 -0.00008 0.00000 -0.07810 -0.07815 -0.53771 D36 1.65236 -0.00007 0.00000 -0.07867 -0.07872 1.57364 D37 -2.63266 -0.00001 0.00000 -0.07921 -0.07903 -2.71168 D38 3.07159 -0.00004 0.00000 -0.05614 -0.05632 3.01528 D39 -1.09967 -0.00003 0.00000 -0.05671 -0.05688 -1.15656 D40 0.89850 0.00003 0.00000 -0.05725 -0.05719 0.84131 D41 1.28215 -0.00011 0.00000 -0.05702 -0.05728 1.22487 D42 -2.88911 -0.00010 0.00000 -0.05759 -0.05785 -2.94696 D43 -0.89094 -0.00004 0.00000 -0.05814 -0.05816 -0.94910 D44 1.04221 -0.00002 0.00000 -0.04022 -0.04026 1.00195 D45 -2.99964 0.00007 0.00000 -0.03410 -0.03414 -3.03378 D46 -0.96187 0.00021 0.00000 -0.03565 -0.03557 -0.99744 D47 -3.12870 -0.00008 0.00000 -0.03719 -0.03717 3.11732 D48 -0.88736 0.00001 0.00000 -0.03108 -0.03105 -0.91841 D49 1.15041 0.00015 0.00000 -0.03263 -0.03248 1.11793 D50 -1.08775 -0.00003 0.00000 -0.03597 -0.03569 -1.12344 D51 1.15359 0.00005 0.00000 -0.02986 -0.02957 1.12402 D52 -3.09182 0.00020 0.00000 -0.03140 -0.03101 -3.12283 D53 -0.11975 0.00017 0.00000 0.10344 0.10341 -0.01634 D54 -2.22511 0.00014 0.00000 0.10873 0.10878 -2.11633 D55 2.04330 0.00011 0.00000 0.10542 0.10521 2.14851 D56 1.96920 0.00013 0.00000 0.11015 0.11007 2.07927 D57 -0.13616 0.00009 0.00000 0.11545 0.11544 -0.02072 D58 -2.15094 0.00006 0.00000 0.11213 0.11187 -2.03907 D59 -2.29278 0.00011 0.00000 0.10791 0.10809 -2.18469 D60 1.88505 0.00008 0.00000 0.11321 0.11346 1.99851 D61 -0.12973 0.00004 0.00000 0.10989 0.10989 -0.01984 D62 -0.05413 0.00008 0.00000 0.04732 0.04730 -0.00683 D63 1.74260 0.00007 0.00000 0.02246 0.02227 1.76486 D64 -1.96408 0.00024 0.00000 0.04296 0.04284 -1.92124 D65 -1.80100 0.00008 0.00000 0.02769 0.02785 -1.77314 D66 -0.00427 0.00007 0.00000 0.00283 0.00282 -0.00145 D67 2.57224 0.00025 0.00000 0.02333 0.02339 2.59563 D68 1.87886 0.00007 0.00000 0.04037 0.04048 1.91934 D69 -2.60760 0.00007 0.00000 0.01551 0.01545 -2.59215 D70 -0.03109 0.00024 0.00000 0.03601 0.03602 0.00493 D71 2.17642 -0.00016 0.00000 -0.02294 -0.02329 2.15313 D72 0.20277 -0.00008 0.00000 -0.02598 -0.02590 0.17687 D73 -2.46562 -0.00008 0.00000 -0.01644 -0.01637 -2.48199 D74 -1.80658 0.00019 0.00000 0.01300 0.01302 -1.79357 D75 2.35045 0.00017 0.00000 0.01842 0.01843 2.36887 D76 0.27842 0.00011 0.00000 0.01269 0.01276 0.29118 D77 1.78820 0.00014 0.00000 0.00816 0.00814 1.79634 D78 -2.37498 0.00012 0.00000 0.01390 0.01389 -2.36108 D79 -0.29696 0.00003 0.00000 0.00823 0.00818 -0.28878 D80 -2.13025 -0.00003 0.00000 -0.02572 -0.02534 -2.15559 D81 -0.15476 -0.00011 0.00000 -0.02853 -0.02862 -0.18338 D82 2.49090 0.00001 0.00000 -0.01240 -0.01244 2.47846 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.190696 0.001800 NO RMS Displacement 0.039446 0.001200 NO Predicted change in Energy=-1.552921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783004 -0.705963 1.530343 2 6 0 -1.103801 -1.366076 0.358832 3 6 0 -1.111735 1.366085 0.361696 4 6 0 -0.788833 0.705728 1.532431 5 1 0 -0.312596 -1.244472 2.349174 6 1 0 -0.960665 -2.444150 0.304418 7 1 0 -0.979138 2.445758 0.310202 8 1 0 -0.326758 1.246739 2.354395 9 6 0 -2.116629 -0.782131 -0.603411 10 1 0 -3.112291 -1.139455 -0.306408 11 1 0 -1.954552 -1.181516 -1.613521 12 6 0 -2.112118 0.776751 -0.611144 13 1 0 -3.111166 1.143647 -0.338523 14 1 0 -1.927647 1.164795 -1.622105 15 6 0 0.716421 0.696609 -0.870299 16 6 0 2.578960 -0.001734 0.171666 17 6 0 0.715641 -0.686426 -0.877696 18 1 0 0.385403 1.357767 -1.659351 19 1 0 3.472621 -0.000763 -0.477307 20 1 0 2.869906 -0.011408 1.225847 21 1 0 0.381528 -1.334759 -1.676147 22 8 0 1.778512 -1.147014 -0.106947 23 8 0 1.787319 1.142250 -0.097273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382425 0.000000 3 C 2.401495 2.732174 0.000000 4 C 1.411705 2.401857 1.382374 0.000000 5 H 1.087089 2.145287 3.376937 2.167292 0.000000 6 H 2.134420 1.088894 3.813658 3.385155 2.457692 7 H 3.385344 3.814182 1.089003 2.134892 4.268429 8 H 2.168010 3.378294 2.145060 1.087120 2.491257 9 C 2.517392 1.514175 2.560484 2.922087 3.490853 10 H 2.997857 2.127895 3.275106 3.490629 3.860239 11 H 3.388591 2.155926 3.331980 3.849364 4.289865 12 C 2.924201 2.559154 1.514761 2.520128 4.010874 13 H 3.511987 3.288545 2.130144 3.014212 4.556186 14 H 3.840295 3.317852 2.154460 3.385076 4.917725 15 C 3.158886 3.013078 2.303945 2.835311 3.897650 16 C 3.693879 3.931817 3.940592 3.700570 3.827144 17 C 2.836365 2.302453 3.014663 3.163898 3.432401 18 H 3.974708 3.702717 2.515178 3.462869 4.829817 19 H 4.757974 4.848386 4.856801 4.764260 4.885047 20 H 3.730801 4.286862 4.300896 3.740943 3.593136 21 H 3.468875 2.519587 3.698269 3.978481 4.085728 22 O 3.071906 2.927911 3.858603 3.565316 3.227191 23 O 3.559717 3.854648 2.943683 3.079456 4.011383 6 7 8 9 10 6 H 0.000000 7 H 4.889946 0.000000 8 H 4.269297 2.458042 0.000000 9 C 2.218719 3.542293 4.008562 0.000000 10 H 2.589370 4.217144 4.531334 1.098742 0.000000 11 H 2.502108 4.220102 4.928538 1.098226 1.746618 12 C 3.540946 2.217681 3.493254 1.558908 2.182901 13 H 4.232058 2.581062 3.874966 2.183550 2.283328 14 H 4.203692 2.504865 4.287437 2.205442 2.905858 15 C 3.749258 2.707032 3.433586 3.206879 4.283473 16 C 4.302552 4.320818 3.842680 4.822688 5.823513 17 C 2.701293 3.754191 3.907701 2.847129 3.896751 18 H 4.485851 2.631508 4.077948 3.457505 4.505601 19 H 5.122036 5.140408 4.900008 5.645012 6.684826 20 H 4.630392 4.657382 3.615967 5.367097 6.277498 21 H 2.637207 4.482109 4.838499 2.774337 3.757805 22 O 3.058573 4.548258 4.027458 3.943569 4.894874 23 O 4.535971 3.085199 3.238968 4.381807 5.408891 11 12 13 14 15 11 H 0.000000 12 C 2.205537 0.000000 13 H 2.893053 1.098650 0.000000 14 H 2.346481 1.098476 1.746067 0.000000 15 C 3.348705 2.841517 3.890122 2.788460 0.000000 16 C 5.013133 4.819237 5.826639 4.988779 2.245534 17 C 2.813624 3.195021 4.276017 3.311817 1.383054 18 H 3.453324 2.770186 3.743852 2.321385 1.081345 19 H 5.669159 5.640191 6.683950 5.641984 2.870089 20 H 5.718965 5.368081 6.289247 5.701825 3.087493 21 H 2.341938 3.436710 4.486719 3.403378 2.210882 22 O 4.025757 4.369449 5.404600 4.623395 2.260462 23 O 4.658380 3.950097 4.904423 4.015794 1.393911 16 17 18 19 20 16 C 0.000000 17 C 2.245422 0.000000 18 H 3.164263 2.213316 0.000000 19 H 1.104445 2.869039 3.574038 0.000000 20 H 1.093637 3.085676 4.046204 1.806686 0.000000 21 H 3.165450 1.081431 2.692582 3.573741 4.045349 22 O 1.424783 1.391363 3.259546 2.078717 2.063270 23 O 1.416942 2.258675 2.109954 2.071509 2.062418 21 22 23 21 H 0.000000 22 O 2.109313 0.000000 23 O 3.256481 2.289302 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.815454 -0.701253 1.469375 2 6 0 -1.099964 -1.364985 0.290557 3 6 0 -1.108037 1.367172 0.284810 4 6 0 -0.821373 0.710437 1.466961 5 1 0 -0.370505 -1.237201 2.303966 6 1 0 -0.955197 -2.443203 0.243883 7 1 0 -0.973937 2.446697 0.234124 8 1 0 -0.384872 1.254013 2.301120 9 6 0 -2.082654 -0.784102 -0.704240 10 1 0 -3.086993 -1.140629 -0.436984 11 1 0 -1.889502 -1.186557 -1.707645 12 6 0 -2.077938 0.774749 -0.716603 13 1 0 -3.084924 1.142363 -0.476039 14 1 0 -1.862391 1.159719 -1.722579 15 6 0 0.757249 0.694138 -0.888177 16 6 0 2.586789 -0.000801 0.212852 17 6 0 0.756724 -0.688913 -0.891360 18 1 0 0.450704 1.352841 -1.689081 19 1 0 3.500035 -0.001713 -0.408258 20 1 0 2.845094 -0.007216 1.275527 21 1 0 0.447401 -1.339725 -1.697744 22 8 0 1.795335 -1.147019 -0.086800 23 8 0 1.803795 1.142265 -0.083868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9507588 0.9980916 0.9270061 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9566185173 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011524 0.000157 0.003339 Ang= -1.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490557875 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 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 0.000221190 -0.000027156 -0.000046726 2 6 -0.000134385 -0.000369405 0.000119987 3 6 -0.000280442 0.000310027 0.000005032 4 6 -0.000043519 -0.000025457 -0.000082550 5 1 -0.000016496 -0.000024458 0.000004334 6 1 -0.000052127 -0.000028395 0.000020386 7 1 0.000088568 -0.000016825 0.000054433 8 1 0.000040583 -0.000040226 -0.000027797 9 6 -0.000148098 0.000632004 0.000088209 10 1 -0.000071910 0.000132437 -0.000000025 11 1 0.000046216 0.000145775 -0.000042556 12 6 0.000161228 -0.000431793 -0.000173580 13 1 -0.000036834 -0.000161592 0.000129243 14 1 -0.000098516 -0.000122780 -0.000044628 15 6 0.001143718 -0.000224449 0.000077833 16 6 0.000005321 -0.002635534 -0.000056862 17 6 -0.000758942 0.000218329 -0.000300021 18 1 0.000150452 -0.000120285 -0.000021659 19 1 -0.000009117 -0.000324741 -0.000009159 20 1 0.000013090 0.000257636 0.000016858 21 1 -0.000042487 -0.000122708 0.000133487 22 8 0.001621059 0.001596177 0.000138454 23 8 -0.001798552 0.001383421 0.000017305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635534 RMS 0.000549458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659200 RMS 0.000224750 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 5 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 0.00053 0.00087 0.00299 0.00530 Eigenvalues --- 0.01344 0.01449 0.01499 0.01608 0.02307 Eigenvalues --- 0.02426 0.02539 0.02822 0.03205 0.03543 Eigenvalues --- 0.03647 0.04083 0.04361 0.04673 0.05185 Eigenvalues --- 0.05196 0.05471 0.07196 0.07230 0.07512 Eigenvalues --- 0.07542 0.07941 0.08547 0.09220 0.09618 Eigenvalues --- 0.09898 0.10080 0.10670 0.11031 0.11809 Eigenvalues --- 0.11869 0.12668 0.14571 0.18614 0.18988 Eigenvalues --- 0.23423 0.25506 0.25781 0.25893 0.28669 Eigenvalues --- 0.29399 0.29892 0.30415 0.31516 0.31911 Eigenvalues --- 0.31963 0.32737 0.33963 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37320 0.38794 0.39095 Eigenvalues --- 0.41543 0.41602 0.43866 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D82 1 0.56295 0.56051 -0.17555 0.17379 0.15381 D73 R17 D2 D31 D35 1 -0.15141 -0.12380 0.11794 -0.11785 0.11255 RFO step: Lambda0=1.804915963D-06 Lambda=-6.72787610D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00920499 RMS(Int)= 0.00005211 Iteration 2 RMS(Cart)= 0.00006446 RMS(Int)= 0.00001369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61240 -0.00005 0.00000 0.00020 0.00021 2.61261 R2 2.66773 0.00001 0.00000 -0.00046 -0.00045 2.66729 R3 2.05430 0.00001 0.00000 0.00005 0.00005 2.05435 R4 2.05771 0.00002 0.00000 0.00005 0.00005 2.05776 R5 2.86138 0.00022 0.00000 0.00065 0.00065 2.86203 R6 4.35101 0.00018 0.00000 0.00596 0.00596 4.35697 R7 2.61231 -0.00001 0.00000 0.00114 0.00115 2.61346 R8 2.05792 -0.00001 0.00000 -0.00011 -0.00011 2.05780 R9 2.86248 0.00009 0.00000 -0.00013 -0.00014 2.86235 R10 4.35383 0.00013 0.00000 -0.01288 -0.01289 4.34094 R11 2.05436 -0.00002 0.00000 -0.00011 -0.00011 2.05425 R12 2.07632 0.00002 0.00000 0.00001 0.00001 2.07633 R13 2.07535 -0.00001 0.00000 0.00022 0.00022 2.07556 R14 2.94591 -0.00058 0.00000 -0.00195 -0.00195 2.94396 R15 2.07615 0.00001 0.00000 0.00008 0.00008 2.07623 R16 2.07582 -0.00002 0.00000 -0.00032 -0.00032 2.07550 R17 2.61359 -0.00019 0.00000 0.00043 0.00042 2.61401 R18 2.04345 -0.00010 0.00000 0.00026 0.00026 2.04371 R19 2.63411 -0.00060 0.00000 -0.00184 -0.00184 2.63227 R20 2.08710 0.00000 0.00000 0.00011 0.00011 2.08721 R21 2.06667 0.00002 0.00000 -0.00005 -0.00005 2.06662 R22 2.69245 -0.00166 0.00000 -0.01002 -0.01002 2.68243 R23 2.67763 0.00159 0.00000 0.00902 0.00902 2.68665 R24 2.04361 -0.00001 0.00000 -0.00027 -0.00027 2.04334 R25 2.62929 0.00048 0.00000 0.00221 0.00221 2.63150 A1 2.06894 -0.00002 0.00000 0.00038 0.00036 2.06930 A2 2.09692 -0.00001 0.00000 -0.00045 -0.00044 2.09648 A3 2.08982 0.00004 0.00000 0.00044 0.00045 2.09027 A4 2.07671 -0.00001 0.00000 0.00070 0.00071 2.07741 A5 2.10552 -0.00010 0.00000 0.00161 0.00158 2.10710 A6 1.70196 -0.00014 0.00000 -0.00443 -0.00441 1.69755 A7 2.02416 0.00011 0.00000 -0.00038 -0.00036 2.02379 A8 1.73305 0.00006 0.00000 0.00297 0.00297 1.73602 A9 1.64431 0.00008 0.00000 -0.00307 -0.00307 1.64124 A10 2.07740 0.00001 0.00000 -0.00085 -0.00085 2.07654 A11 2.10869 -0.00009 0.00000 -0.00350 -0.00354 2.10515 A12 1.69987 -0.00014 0.00000 0.00122 0.00123 1.70110 A13 2.02169 0.00008 0.00000 0.00165 0.00166 2.02336 A14 1.73776 -0.00002 0.00000 -0.00169 -0.00169 1.73607 A15 1.63841 0.00014 0.00000 0.00703 0.00702 1.64543 A16 2.06849 0.00004 0.00000 -0.00005 -0.00006 2.06843 A17 2.09095 -0.00004 0.00000 -0.00067 -0.00066 2.09029 A18 2.09658 0.00000 0.00000 0.00033 0.00033 2.09691 A19 1.88488 0.00003 0.00000 0.00152 0.00154 1.88642 A20 1.92361 0.00005 0.00000 -0.00125 -0.00123 1.92238 A21 1.96802 0.00010 0.00000 0.00120 0.00113 1.96915 A22 1.83806 0.00006 0.00000 -0.00025 -0.00026 1.83780 A23 1.90622 -0.00009 0.00000 -0.00040 -0.00038 1.90584 A24 1.93764 -0.00015 0.00000 -0.00084 -0.00082 1.93682 A25 1.96902 0.00008 0.00000 0.00001 -0.00006 1.96895 A26 1.88731 0.00000 0.00000 -0.00161 -0.00159 1.88572 A27 1.92062 0.00009 0.00000 0.00220 0.00223 1.92284 A28 1.90719 -0.00011 0.00000 -0.00121 -0.00119 1.90599 A29 1.93725 -0.00012 0.00000 -0.00069 -0.00067 1.93658 A30 1.83704 0.00006 0.00000 0.00132 0.00131 1.83835 A31 1.86815 -0.00003 0.00000 0.00195 0.00194 1.87008 A32 1.54042 0.00006 0.00000 0.00779 0.00782 1.54823 A33 1.79278 -0.00021 0.00000 -0.00729 -0.00728 1.78550 A34 2.22350 -0.00011 0.00000 -0.00471 -0.00474 2.21876 A35 1.89980 0.00022 0.00000 0.00209 0.00210 1.90190 A36 2.03127 -0.00004 0.00000 0.00058 0.00059 2.03187 A37 1.92959 0.00000 0.00000 0.00014 0.00013 1.92972 A38 1.91812 -0.00024 0.00000 -0.00036 -0.00036 1.91776 A39 1.91753 0.00026 0.00000 0.00057 0.00057 1.91810 A40 1.90799 0.00020 0.00000 0.00507 0.00507 1.91306 A41 1.91636 -0.00018 0.00000 -0.00497 -0.00497 1.91139 A42 1.87338 -0.00004 0.00000 -0.00045 -0.00045 1.87293 A43 1.86790 0.00006 0.00000 -0.00130 -0.00132 1.86659 A44 1.54620 -0.00003 0.00000 -0.00381 -0.00379 1.54241 A45 1.78077 0.00012 0.00000 0.00532 0.00535 1.78612 A46 2.21884 0.00006 0.00000 0.00405 0.00405 2.22289 A47 1.90460 -0.00018 0.00000 -0.00293 -0.00293 1.90167 A48 2.03370 0.00006 0.00000 -0.00074 -0.00074 2.03296 A49 1.84564 0.00032 0.00000 0.00281 0.00280 1.84844 A50 1.85081 -0.00033 0.00000 -0.00366 -0.00367 1.84714 D1 2.98585 0.00003 0.00000 -0.00047 -0.00047 2.98538 D2 -0.58308 0.00007 0.00000 0.00454 0.00455 -0.57853 D3 1.15270 0.00005 0.00000 -0.00148 -0.00148 1.15122 D4 0.09463 -0.00002 0.00000 -0.00220 -0.00220 0.09243 D5 2.80888 0.00002 0.00000 0.00281 0.00282 2.81170 D6 -1.73852 0.00001 0.00000 -0.00321 -0.00321 -1.74173 D7 -0.00291 -0.00002 0.00000 0.00152 0.00152 -0.00140 D8 -2.89664 -0.00003 0.00000 0.00322 0.00321 -2.89343 D9 2.88935 0.00002 0.00000 0.00311 0.00311 2.89246 D10 -0.00437 0.00002 0.00000 0.00481 0.00481 0.00043 D11 -1.54521 0.00002 0.00000 -0.01858 -0.01857 -1.56378 D12 2.73868 -0.00009 0.00000 -0.01847 -0.01847 2.72021 D13 0.56264 -0.00001 0.00000 -0.01729 -0.01729 0.54535 D14 1.18129 0.00003 0.00000 -0.01347 -0.01347 1.16782 D15 -0.81801 -0.00008 0.00000 -0.01336 -0.01337 -0.83137 D16 -2.99405 0.00000 0.00000 -0.01218 -0.01219 -3.00623 D17 2.96987 0.00016 0.00000 -0.01178 -0.01177 2.95810 D18 0.97057 0.00004 0.00000 -0.01167 -0.01167 0.95890 D19 -1.20547 0.00013 0.00000 -0.01049 -0.01049 -1.21596 D20 -0.98962 -0.00002 0.00000 -0.00792 -0.00792 -0.99753 D21 3.04899 -0.00009 0.00000 -0.01055 -0.01055 3.03844 D22 1.00978 -0.00015 0.00000 -0.00935 -0.00935 1.00043 D23 -3.10364 0.00001 0.00000 -0.00820 -0.00821 -3.11184 D24 0.93497 -0.00005 0.00000 -0.01083 -0.01084 0.92413 D25 -1.10425 -0.00012 0.00000 -0.00964 -0.00964 -1.11388 D26 1.13404 -0.00013 0.00000 -0.00763 -0.00764 1.12641 D27 -1.11053 -0.00019 0.00000 -0.01026 -0.01027 -1.12081 D28 3.13344 -0.00026 0.00000 -0.00906 -0.00907 3.12437 D29 -2.98745 0.00001 0.00000 -0.00125 -0.00125 -2.98870 D30 -0.09454 0.00002 0.00000 -0.00310 -0.00310 -0.09764 D31 0.57838 -0.00003 0.00000 0.00556 0.00555 0.58393 D32 -2.81190 -0.00003 0.00000 0.00372 0.00370 -2.80820 D33 -1.14982 -0.00009 0.00000 -0.00274 -0.00273 -1.15255 D34 1.74308 -0.00009 0.00000 -0.00459 -0.00458 1.73850 D35 -0.53771 0.00004 0.00000 -0.01839 -0.01838 -0.55610 D36 1.57364 -0.00005 0.00000 -0.02102 -0.02101 1.55263 D37 -2.71168 0.00007 0.00000 -0.01917 -0.01916 -2.73084 D38 3.01528 0.00001 0.00000 -0.01125 -0.01125 3.00403 D39 -1.15656 -0.00007 0.00000 -0.01388 -0.01388 -1.17043 D40 0.84131 0.00004 0.00000 -0.01203 -0.01202 0.82928 D41 1.22487 -0.00005 0.00000 -0.01324 -0.01325 1.21162 D42 -2.94696 -0.00014 0.00000 -0.01587 -0.01588 -2.96284 D43 -0.94910 -0.00003 0.00000 -0.01402 -0.01403 -0.96313 D44 1.00195 0.00007 0.00000 -0.00703 -0.00703 0.99492 D45 -3.03378 -0.00003 0.00000 -0.00878 -0.00876 -3.04254 D46 -0.99744 -0.00008 0.00000 -0.00691 -0.00691 -1.00436 D47 3.11732 0.00004 0.00000 -0.00801 -0.00801 3.10931 D48 -0.91841 -0.00006 0.00000 -0.00976 -0.00975 -0.92816 D49 1.11793 -0.00010 0.00000 -0.00790 -0.00790 1.11003 D50 -1.12344 0.00015 0.00000 -0.00501 -0.00500 -1.12844 D51 1.12402 0.00005 0.00000 -0.00677 -0.00674 1.11728 D52 -3.12283 0.00001 0.00000 -0.00490 -0.00489 -3.12772 D53 -0.01634 -0.00002 0.00000 0.02262 0.02263 0.00629 D54 -2.11633 0.00001 0.00000 0.02549 0.02550 -2.09083 D55 2.14851 0.00007 0.00000 0.02500 0.02500 2.17350 D56 2.07927 0.00002 0.00000 0.02504 0.02504 2.10431 D57 -0.02072 0.00005 0.00000 0.02791 0.02791 0.00719 D58 -2.03907 0.00011 0.00000 0.02742 0.02741 -2.01166 D59 -2.18469 -0.00004 0.00000 0.02402 0.02403 -2.16066 D60 1.99851 -0.00002 0.00000 0.02689 0.02690 2.02541 D61 -0.01984 0.00005 0.00000 0.02640 0.02640 0.00656 D62 -0.00683 -0.00004 0.00000 0.00841 0.00841 0.00158 D63 1.76486 -0.00001 0.00000 0.00412 0.00411 1.76897 D64 -1.92124 -0.00012 0.00000 0.00422 0.00421 -1.91703 D65 -1.77314 -0.00005 0.00000 -0.00149 -0.00147 -1.77462 D66 -0.00145 -0.00001 0.00000 -0.00578 -0.00578 -0.00723 D67 2.59563 -0.00012 0.00000 -0.00568 -0.00567 2.58996 D68 1.91934 -0.00020 0.00000 0.00191 0.00191 1.92125 D69 -2.59215 -0.00017 0.00000 -0.00238 -0.00239 -2.59454 D70 0.00493 -0.00028 0.00000 -0.00228 -0.00229 0.00264 D71 2.15313 0.00006 0.00000 0.00436 0.00433 2.15746 D72 0.17687 0.00011 0.00000 0.00475 0.00474 0.18162 D73 -2.48199 0.00001 0.00000 0.00969 0.00970 -2.47229 D74 -1.79357 -0.00021 0.00000 0.00556 0.00556 -1.78800 D75 2.36887 -0.00018 0.00000 0.00238 0.00238 2.37125 D76 0.29118 -0.00005 0.00000 0.00577 0.00578 0.29696 D77 1.79634 -0.00025 0.00000 -0.00683 -0.00683 1.78951 D78 -2.36108 -0.00019 0.00000 -0.00952 -0.00951 -2.37059 D79 -0.28878 -0.00008 0.00000 -0.00645 -0.00645 -0.29523 D80 -2.15559 0.00003 0.00000 -0.00268 -0.00267 -2.15826 D81 -0.18338 0.00008 0.00000 -0.00276 -0.00277 -0.18615 D82 2.47846 -0.00001 0.00000 -0.00088 -0.00089 2.47757 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.044572 0.001800 NO RMS Displacement 0.009206 0.001200 NO Predicted change in Energy=-3.317608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785949 -0.707436 1.529618 2 6 0 -1.110068 -1.367723 0.358992 3 6 0 -1.104912 1.364919 0.358252 4 6 0 -0.783999 0.704030 1.529952 5 1 0 -0.320123 -1.247944 2.349786 6 1 0 -0.972596 -2.446605 0.305454 7 1 0 -0.967260 2.443883 0.306452 8 1 0 -0.316353 1.242852 2.350123 9 6 0 -2.115072 -0.778732 -0.608905 10 1 0 -3.113233 -1.140976 -0.326593 11 1 0 -1.940225 -1.169760 -1.620279 12 6 0 -2.115707 0.779139 -0.605821 13 1 0 -3.111997 1.139580 -0.314937 14 1 0 -1.947804 1.174051 -1.616828 15 6 0 0.714777 0.692286 -0.871822 16 6 0 2.578656 0.001881 0.172915 17 6 0 0.717546 -0.690986 -0.872951 18 1 0 0.386313 1.345027 -1.669098 19 1 0 3.469837 0.001972 -0.479559 20 1 0 2.873568 0.003247 1.226009 21 1 0 0.387047 -1.347182 -1.666277 22 8 0 1.782620 -1.141874 -0.097415 23 8 0 1.780310 1.146614 -0.098195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382533 0.000000 3 C 2.401769 2.732647 0.000000 4 C 1.411468 2.402006 1.382982 0.000000 5 H 1.087114 2.145138 3.377744 2.167374 0.000000 6 H 2.134976 1.088921 3.814185 3.385479 2.458008 7 H 3.385236 3.814642 1.088942 2.134859 4.268909 8 H 2.167342 3.377823 2.145758 1.087061 2.490799 9 C 2.518915 1.514519 2.559503 2.923191 3.492256 10 H 3.008276 2.129345 3.283576 3.503732 3.869872 11 H 3.386437 2.155427 3.322188 3.843424 4.288620 12 C 2.922031 2.559530 1.514688 2.518058 4.008591 13 H 3.496334 3.278486 2.128931 3.002148 4.538235 14 H 3.845781 3.326603 2.155885 3.387859 4.924371 15 C 3.158847 3.014730 2.297126 2.831075 3.900547 16 C 3.696532 3.939178 3.932035 3.693510 3.834547 17 C 2.834274 2.305608 3.010641 3.158267 3.431179 18 H 3.977259 3.702880 2.516802 3.466183 4.834664 19 H 4.759388 4.853325 4.846430 4.756695 4.891961 20 H 3.740230 4.301236 4.293654 3.736480 3.609434 21 H 3.463949 2.518628 3.698668 3.974254 4.079056 22 O 3.071404 2.937168 3.850907 3.555731 3.228245 23 O 3.559911 3.858134 2.929250 3.069597 4.017255 6 7 8 9 10 6 H 0.000000 7 H 4.890491 0.000000 8 H 4.268889 2.458200 0.000000 9 C 2.218806 3.541271 4.009743 0.000000 10 H 2.585821 4.225773 4.546425 1.098747 0.000000 11 H 2.505012 4.209201 4.921560 1.098341 1.746539 12 C 3.541546 2.218681 3.491463 1.557874 2.181712 13 H 4.221687 2.585967 3.863785 2.181788 2.280586 14 H 4.213709 2.504585 4.289880 2.203917 2.895217 15 C 3.753111 2.699198 3.427431 3.200166 4.279227 16 C 4.315558 4.307520 3.829011 4.822000 5.826940 17 C 2.706920 3.749262 3.898318 2.846251 3.895621 18 H 4.485751 2.634851 4.081460 3.448375 4.497705 19 H 5.132932 5.125287 4.886934 5.640695 6.683303 20 H 4.652115 4.642656 3.602201 5.372609 6.289801 21 H 2.635352 4.483077 4.830581 2.775206 3.753562 22 O 3.075035 4.536805 4.010368 3.947847 4.901213 23 O 4.544518 3.065254 3.224829 4.375132 5.406662 11 12 13 14 15 11 H 0.000000 12 C 2.204116 0.000000 13 H 2.900004 1.098692 0.000000 14 H 2.343826 1.098309 1.746842 0.000000 15 C 3.328129 2.844283 3.892864 2.806505 0.000000 16 C 5.000858 4.821578 5.823735 5.006596 2.245479 17 C 2.802048 3.203116 4.281092 3.337035 1.383274 18 H 3.426269 2.776849 3.756878 2.340954 1.081484 19 H 5.651812 5.640766 6.681451 5.658444 2.867186 20 H 5.714010 5.371264 6.284326 5.718228 3.088049 21 H 2.334478 3.451027 4.500379 3.436654 2.213141 22 O 4.022371 4.375583 5.404592 4.646309 2.259233 23 O 4.639473 3.946096 4.897110 4.025647 1.392936 16 17 18 19 20 16 C 0.000000 17 C 2.244467 0.000000 18 H 3.162818 2.211088 0.000000 19 H 1.104502 2.865319 3.567481 0.000000 20 H 1.093610 3.088045 4.045794 1.806793 0.000000 21 H 3.163186 1.081290 2.692210 3.568208 4.046203 22 O 1.419482 1.392530 3.256461 2.073915 2.062261 23 O 1.421715 2.259754 2.109580 2.076089 2.063012 21 22 23 21 H 0.000000 22 O 2.109763 0.000000 23 O 3.258693 2.288490 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.816904 -0.709100 1.465821 2 6 0 -1.107336 -1.367044 0.285076 3 6 0 -1.098688 1.365586 0.289061 4 6 0 -0.813170 0.702360 1.468573 5 1 0 -0.376056 -1.251563 2.298410 6 1 0 -0.969723 -2.446017 0.233793 7 1 0 -0.958202 2.444451 0.243132 8 1 0 -0.369132 1.239222 2.303026 9 6 0 -2.082727 -0.775145 -0.710934 10 1 0 -3.089209 -1.136533 -0.458668 11 1 0 -1.878745 -1.164749 -1.717390 12 6 0 -2.081473 0.782719 -0.705263 13 1 0 -3.085417 1.143998 -0.443164 14 1 0 -1.883443 1.179061 -1.710241 15 6 0 0.755491 0.692565 -0.888160 16 6 0 2.587000 -0.002006 0.209713 17 6 0 0.756534 -0.690705 -0.891522 18 1 0 0.451417 1.347043 -1.693646 19 1 0 3.496961 -0.002023 -0.416303 20 1 0 2.850853 -0.002751 1.271016 21 1 0 0.448646 -1.345166 -1.695310 22 8 0 1.797794 -1.144266 -0.085794 23 8 0 1.798417 1.144222 -0.082812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526647 0.9987765 0.9273171 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0946056950 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002095 -0.000479 0.000479 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583729 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 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 -0.000002159 -0.000000094 0.000032735 2 6 0.000059490 -0.000035324 -0.000086764 3 6 -0.000120329 0.000059639 0.000139738 4 6 0.000059438 0.000009747 -0.000095123 5 1 -0.000002385 0.000008896 -0.000003755 6 1 -0.000041940 -0.000005515 0.000041921 7 1 0.000040223 -0.000005318 -0.000025628 8 1 0.000004949 0.000005452 0.000000255 9 6 -0.000039683 0.000066544 -0.000015409 10 1 -0.000002180 0.000032659 0.000022012 11 1 -0.000013206 0.000017269 -0.000016212 12 6 0.000046389 -0.000107139 -0.000032077 13 1 -0.000013819 -0.000034124 0.000016019 14 1 0.000001679 -0.000017994 -0.000004741 15 6 0.000039743 0.000067130 -0.000226724 16 6 0.000037457 0.000810341 -0.000014799 17 6 -0.000011738 0.000017568 0.000164878 18 1 -0.000054256 0.000045683 0.000049704 19 1 -0.000010562 0.000108322 -0.000005224 20 1 -0.000000846 -0.000052659 0.000008024 21 1 0.000083834 0.000037792 -0.000043973 22 8 -0.000340826 -0.000504368 0.000011774 23 8 0.000280727 -0.000524506 0.000083368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810341 RMS 0.000152389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517581 RMS 0.000064740 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 5 6 7 8 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03884 -0.00019 0.00316 0.00465 0.00529 Eigenvalues --- 0.01343 0.01456 0.01501 0.01621 0.02309 Eigenvalues --- 0.02428 0.02542 0.02870 0.03166 0.03544 Eigenvalues --- 0.03651 0.04083 0.04360 0.04696 0.05175 Eigenvalues --- 0.05200 0.05472 0.07057 0.07232 0.07506 Eigenvalues --- 0.07513 0.07951 0.08547 0.09160 0.09637 Eigenvalues --- 0.10001 0.10302 0.10668 0.11081 0.11811 Eigenvalues --- 0.11869 0.12670 0.14572 0.18627 0.18984 Eigenvalues --- 0.23703 0.25490 0.25808 0.25894 0.28670 Eigenvalues --- 0.29416 0.29892 0.30416 0.31516 0.31913 Eigenvalues --- 0.31948 0.32774 0.33992 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37721 0.38795 0.39198 Eigenvalues --- 0.41549 0.41600 0.43867 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 0.56886 0.56098 -0.17102 0.16991 -0.15405 D82 R17 D31 D2 D65 1 0.15335 -0.12240 -0.11747 0.11658 0.11395 RFO step: Lambda0=2.055287822D-09 Lambda=-1.89658086D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06115437 RMS(Int)= 0.00225788 Iteration 2 RMS(Cart)= 0.00280319 RMS(Int)= 0.00064300 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00064300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61261 0.00002 0.00000 -0.00277 -0.00250 2.61011 R2 2.66729 0.00000 0.00000 0.00051 0.00105 2.66834 R3 2.05435 -0.00001 0.00000 0.00015 0.00015 2.05450 R4 2.05776 0.00000 0.00000 0.00016 0.00016 2.05793 R5 2.86203 0.00004 0.00000 -0.00146 -0.00161 2.86042 R6 4.35697 0.00000 0.00000 0.07822 0.07815 4.43512 R7 2.61346 -0.00006 0.00000 0.00179 0.00203 2.61548 R8 2.05780 0.00000 0.00000 -0.00014 -0.00014 2.05766 R9 2.86235 0.00003 0.00000 0.00102 0.00089 2.86324 R10 4.34094 0.00001 0.00000 -0.08066 -0.08069 4.26025 R11 2.05425 0.00001 0.00000 -0.00022 -0.00022 2.05403 R12 2.07633 0.00000 0.00000 -0.00010 -0.00010 2.07623 R13 2.07556 0.00001 0.00000 0.00150 0.00150 2.07707 R14 2.94396 -0.00009 0.00000 -0.00008 -0.00045 2.94351 R15 2.07623 0.00001 0.00000 0.00007 0.00007 2.07629 R16 2.07550 0.00000 0.00000 -0.00154 -0.00154 2.07397 R17 2.61401 0.00002 0.00000 -0.00098 -0.00148 2.61253 R18 2.04371 0.00001 0.00000 0.00127 0.00127 2.04498 R19 2.63227 0.00001 0.00000 0.00839 0.00831 2.64057 R20 2.08721 0.00000 0.00000 0.00042 0.00042 2.08762 R21 2.06662 0.00001 0.00000 -0.00009 -0.00009 2.06653 R22 2.68243 0.00052 0.00000 0.01838 0.01862 2.70105 R23 2.68665 -0.00049 0.00000 -0.01897 -0.01868 2.66797 R24 2.04334 -0.00002 0.00000 -0.00125 -0.00125 2.04209 R25 2.63150 -0.00001 0.00000 -0.00905 -0.00917 2.62233 A1 2.06930 -0.00001 0.00000 0.00595 0.00525 2.07456 A2 2.09648 0.00001 0.00000 -0.00452 -0.00418 2.09230 A3 2.09027 0.00000 0.00000 -0.00050 -0.00012 2.09015 A4 2.07741 0.00000 0.00000 -0.00013 0.00002 2.07744 A5 2.10710 -0.00002 0.00000 0.01856 0.01688 2.12397 A6 1.69755 -0.00004 0.00000 -0.02417 -0.02369 1.67385 A7 2.02379 0.00001 0.00000 -0.00217 -0.00155 2.02224 A8 1.73602 0.00002 0.00000 0.01543 0.01566 1.75168 A9 1.64124 0.00004 0.00000 -0.03001 -0.03034 1.61090 A10 2.07654 0.00000 0.00000 -0.00089 -0.00076 2.07579 A11 2.10515 -0.00001 0.00000 -0.01930 -0.02094 2.08421 A12 1.70110 -0.00003 0.00000 0.02013 0.02060 1.72169 A13 2.02336 0.00002 0.00000 0.00333 0.00390 2.02725 A14 1.73607 -0.00001 0.00000 -0.01557 -0.01543 1.72064 A15 1.64543 0.00002 0.00000 0.03504 0.03484 1.68027 A16 2.06843 0.00002 0.00000 -0.00612 -0.00686 2.06157 A17 2.09029 0.00000 0.00000 0.00073 0.00113 2.09142 A18 2.09691 -0.00001 0.00000 0.00495 0.00530 2.10221 A19 1.88642 0.00001 0.00000 0.00999 0.01111 1.89753 A20 1.92238 0.00002 0.00000 -0.00599 -0.00486 1.91752 A21 1.96915 0.00000 0.00000 -0.00134 -0.00495 1.96420 A22 1.83780 0.00001 0.00000 -0.00503 -0.00558 1.83222 A23 1.90584 -0.00002 0.00000 0.00031 0.00155 1.90738 A24 1.93682 -0.00001 0.00000 0.00214 0.00303 1.93985 A25 1.96895 0.00003 0.00000 0.00078 -0.00298 1.96597 A26 1.88572 -0.00001 0.00000 -0.01047 -0.00943 1.87629 A27 1.92284 0.00001 0.00000 0.00705 0.00833 1.93118 A28 1.90599 -0.00003 0.00000 -0.00130 -0.00015 1.90584 A29 1.93658 -0.00002 0.00000 -0.00141 -0.00037 1.93620 A30 1.83835 0.00002 0.00000 0.00527 0.00472 1.84307 A31 1.87008 0.00000 0.00000 0.01944 0.01814 1.88822 A32 1.54823 -0.00001 0.00000 0.03344 0.03397 1.58220 A33 1.78550 -0.00001 0.00000 -0.02400 -0.02317 1.76233 A34 2.21876 0.00004 0.00000 -0.00800 -0.00872 2.21004 A35 1.90190 -0.00003 0.00000 -0.00577 -0.00575 1.89615 A36 2.03187 0.00001 0.00000 -0.00438 -0.00430 2.02756 A37 1.92972 0.00001 0.00000 -0.00079 -0.00081 1.92891 A38 1.91776 0.00010 0.00000 0.00261 0.00267 1.92043 A39 1.91810 -0.00010 0.00000 0.00244 0.00249 1.92060 A40 1.91306 -0.00005 0.00000 -0.01205 -0.01210 1.90096 A41 1.91139 0.00005 0.00000 0.00859 0.00852 1.91992 A42 1.87293 0.00000 0.00000 -0.00082 -0.00083 1.87209 A43 1.86659 0.00000 0.00000 -0.01924 -0.02046 1.84613 A44 1.54241 0.00004 0.00000 -0.03119 -0.03060 1.51181 A45 1.78612 -0.00002 0.00000 0.01284 0.01356 1.79968 A46 2.22289 -0.00004 0.00000 0.00894 0.00813 2.23102 A47 1.90167 0.00003 0.00000 0.00547 0.00541 1.90707 A48 2.03296 0.00000 0.00000 0.00758 0.00750 2.04046 A49 1.84844 -0.00015 0.00000 -0.00781 -0.00827 1.84016 A50 1.84714 0.00015 0.00000 0.00540 0.00498 1.85212 D1 2.98538 0.00002 0.00000 -0.01418 -0.01390 2.97148 D2 -0.57853 0.00000 0.00000 0.02883 0.02955 -0.54899 D3 1.15122 0.00002 0.00000 -0.01760 -0.01795 1.13327 D4 0.09243 0.00001 0.00000 -0.01833 -0.01820 0.07423 D5 2.81170 0.00000 0.00000 0.02468 0.02525 2.83695 D6 -1.74173 0.00001 0.00000 -0.02175 -0.02225 -1.76398 D7 -0.00140 0.00001 0.00000 0.01727 0.01724 0.01584 D8 -2.89343 0.00000 0.00000 0.01853 0.01837 -2.87505 D9 2.89246 0.00002 0.00000 0.02082 0.02094 2.91340 D10 0.00043 0.00000 0.00000 0.02207 0.02207 0.02251 D11 -1.56378 0.00001 0.00000 -0.13178 -0.13175 -1.69553 D12 2.72021 -0.00001 0.00000 -0.12816 -0.12866 2.59154 D13 0.54535 0.00000 0.00000 -0.12540 -0.12533 0.42002 D14 1.16782 -0.00001 0.00000 -0.08975 -0.08941 1.07842 D15 -0.83137 -0.00003 0.00000 -0.08613 -0.08632 -0.91769 D16 -3.00623 -0.00002 0.00000 -0.08336 -0.08299 -3.08922 D17 2.95810 0.00004 0.00000 -0.08819 -0.08754 2.87055 D18 0.95890 0.00002 0.00000 -0.08457 -0.08445 0.87445 D19 -1.21596 0.00002 0.00000 -0.08181 -0.08112 -1.29708 D20 -0.99753 -0.00003 0.00000 -0.05981 -0.05945 -1.05699 D21 3.03844 0.00001 0.00000 -0.05386 -0.05398 2.98446 D22 1.00043 0.00000 0.00000 -0.05545 -0.05550 0.94493 D23 -3.11184 -0.00002 0.00000 -0.05696 -0.05676 3.11459 D24 0.92413 0.00002 0.00000 -0.05100 -0.05128 0.87285 D25 -1.11388 0.00001 0.00000 -0.05260 -0.05280 -1.16668 D26 1.12641 -0.00004 0.00000 -0.05057 -0.05072 1.07568 D27 -1.12081 -0.00001 0.00000 -0.04461 -0.04524 -1.16605 D28 3.12437 -0.00001 0.00000 -0.04620 -0.04677 3.07760 D29 -2.98870 0.00001 0.00000 -0.01358 -0.01377 -3.00247 D30 -0.09764 0.00002 0.00000 -0.01547 -0.01554 -0.11318 D31 0.58393 -0.00003 0.00000 0.02964 0.02892 0.61286 D32 -2.80820 -0.00001 0.00000 0.02775 0.02716 -2.78104 D33 -1.15255 -0.00003 0.00000 -0.01992 -0.01962 -1.17218 D34 1.73850 -0.00001 0.00000 -0.02181 -0.02139 1.71711 D35 -0.55610 0.00002 0.00000 -0.12627 -0.12614 -0.68223 D36 1.55263 0.00000 0.00000 -0.13457 -0.13455 1.41808 D37 -2.73084 0.00002 0.00000 -0.13039 -0.12983 -2.86067 D38 3.00403 -0.00001 0.00000 -0.08352 -0.08371 2.92032 D39 -1.17043 -0.00003 0.00000 -0.09182 -0.09213 -1.26256 D40 0.82928 -0.00001 0.00000 -0.08764 -0.08740 0.74188 D41 1.21162 -0.00001 0.00000 -0.08464 -0.08523 1.12639 D42 -2.96284 -0.00003 0.00000 -0.09294 -0.09364 -3.05649 D43 -0.96313 -0.00001 0.00000 -0.08876 -0.08892 -1.05205 D44 0.99492 0.00000 0.00000 -0.05808 -0.05844 0.93648 D45 -3.04254 0.00003 0.00000 -0.04978 -0.04956 -3.09210 D46 -1.00436 0.00004 0.00000 -0.04852 -0.04849 -1.05285 D47 3.10931 -0.00002 0.00000 -0.05745 -0.05767 3.05163 D48 -0.92816 0.00001 0.00000 -0.04915 -0.04879 -0.97695 D49 1.11003 0.00003 0.00000 -0.04789 -0.04773 1.06230 D50 -1.12844 0.00001 0.00000 -0.04875 -0.04863 -1.17707 D51 1.11728 0.00004 0.00000 -0.04045 -0.03975 1.07753 D52 -3.12772 0.00005 0.00000 -0.03919 -0.03869 3.11678 D53 0.00629 -0.00001 0.00000 0.16107 0.16090 0.16719 D54 -2.09083 0.00000 0.00000 0.17469 0.17479 -1.91604 D55 2.17350 0.00001 0.00000 0.16987 0.16937 2.34287 D56 2.10431 -0.00001 0.00000 0.17304 0.17279 2.27710 D57 0.00719 -0.00001 0.00000 0.18665 0.18668 0.19387 D58 -2.01166 0.00000 0.00000 0.18183 0.18126 -1.83040 D59 -2.16066 -0.00002 0.00000 0.16833 0.16867 -1.99199 D60 2.02541 -0.00001 0.00000 0.18194 0.18256 2.20797 D61 0.00656 0.00000 0.00000 0.17712 0.17714 0.18370 D62 0.00158 0.00002 0.00000 0.06946 0.06943 0.07102 D63 1.76897 0.00005 0.00000 0.01564 0.01512 1.78409 D64 -1.91703 0.00004 0.00000 0.06141 0.06127 -1.85577 D65 -1.77462 0.00003 0.00000 0.01214 0.01266 -1.76195 D66 -0.00723 0.00006 0.00000 -0.04168 -0.04165 -0.04888 D67 2.58996 0.00004 0.00000 0.00409 0.00449 2.59445 D68 1.92125 -0.00001 0.00000 0.04853 0.04871 1.96997 D69 -2.59454 0.00002 0.00000 -0.00529 -0.00560 -2.60014 D70 0.00264 0.00001 0.00000 0.04048 0.04054 0.04318 D71 2.15746 0.00002 0.00000 -0.01599 -0.01672 2.14074 D72 0.18162 0.00005 0.00000 -0.02442 -0.02423 0.15739 D73 -2.47229 0.00001 0.00000 0.00882 0.00909 -2.46320 D74 -1.78800 0.00006 0.00000 0.01707 0.01710 -1.77090 D75 2.37125 0.00002 0.00000 0.02414 0.02417 2.39541 D76 0.29696 0.00000 0.00000 0.02099 0.02112 0.31807 D77 1.78951 0.00004 0.00000 0.00601 0.00596 1.79548 D78 -2.37059 0.00002 0.00000 0.01212 0.01211 -2.35848 D79 -0.29523 -0.00003 0.00000 0.00198 0.00184 -0.29339 D80 -2.15826 0.00003 0.00000 -0.02267 -0.02178 -2.18003 D81 -0.18615 0.00003 0.00000 -0.03622 -0.03637 -0.22252 D82 2.47757 0.00000 0.00000 0.00451 0.00441 2.48197 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.287780 0.001800 NO RMS Displacement 0.061149 0.001200 NO Predicted change in Energy=-5.707337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815222 -0.717164 1.531178 2 6 0 -1.158919 -1.376873 0.367391 3 6 0 -1.055446 1.352236 0.343121 4 6 0 -0.750617 0.693347 1.521489 5 1 0 -0.382751 -1.271447 2.360473 6 1 0 -1.055194 -2.460046 0.323611 7 1 0 -0.884490 2.425771 0.280420 8 1 0 -0.250734 1.217272 2.332086 9 6 0 -2.098522 -0.761906 -0.647572 10 1 0 -3.109680 -1.156001 -0.476167 11 1 0 -1.829518 -1.099730 -1.658321 12 6 0 -2.131670 0.793196 -0.565135 13 1 0 -3.102707 1.113027 -0.162650 14 1 0 -2.064902 1.240435 -1.565143 15 6 0 0.696336 0.659577 -0.895400 16 6 0 2.574865 0.051830 0.173700 17 6 0 0.737215 -0.721582 -0.850600 18 1 0 0.365791 1.269069 -1.726257 19 1 0 3.466953 0.031641 -0.477595 20 1 0 2.869400 0.096753 1.225892 21 1 0 0.412171 -1.419187 -1.609186 22 8 0 1.787799 -1.122453 -0.037447 23 8 0 1.765219 1.162499 -0.149013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381211 0.000000 3 C 2.398250 2.731178 0.000000 4 C 1.412023 2.405091 1.384054 0.000000 5 H 1.087194 2.141478 3.377268 2.167864 0.000000 6 H 2.133880 1.089008 3.812332 3.386970 2.452296 7 H 3.383376 3.813526 1.088869 2.135291 4.271743 8 H 2.168442 3.378523 2.149828 1.086945 2.492379 9 C 2.528994 1.513667 2.557161 2.939291 3.500262 10 H 3.080024 2.136783 3.344004 3.602207 3.936495 11 H 3.368688 2.151748 3.258388 3.806618 4.274731 12 C 2.899784 2.554417 1.515161 2.504252 3.985053 13 H 3.383968 3.202946 2.122334 2.923146 4.410218 14 H 3.870542 3.377247 2.161706 3.399110 4.954760 15 C 3.173090 3.030468 2.254429 2.817120 3.936241 16 C 3.731861 4.002481 3.859911 3.645121 3.909032 17 C 2.843052 2.346962 2.989870 3.137271 3.444948 18 H 3.993845 3.702582 2.511803 3.482194 4.869897 19 H 4.788830 4.908829 4.782221 4.714030 4.957105 20 H 3.785776 4.374466 4.214253 3.680736 3.706175 21 H 3.444011 2.525266 3.694074 3.951708 4.051163 22 O 3.066033 2.985258 3.788529 3.488690 3.237824 23 O 3.607610 3.907130 2.869555 3.056159 4.103096 6 7 8 9 10 6 H 0.000000 7 H 4.888989 0.000000 8 H 4.266591 2.464032 0.000000 9 C 2.217072 3.535014 4.026143 0.000000 10 H 2.561463 4.284039 4.657497 1.098696 0.000000 11 H 2.525489 4.132911 4.876926 1.099137 1.743407 12 C 3.540092 2.221649 3.480180 1.557637 2.182610 13 H 4.146759 2.615357 3.790557 2.181493 2.290597 14 H 4.275566 2.490883 4.298853 2.202825 2.832020 15 C 3.779668 2.645942 3.409492 3.145355 4.237669 16 C 4.416936 4.196919 3.741777 4.814270 5.847669 17 C 2.759304 3.716849 3.855475 2.843281 3.889411 18 H 4.486363 2.632093 4.105233 3.370647 4.418438 19 H 5.224963 5.024092 4.808453 5.624333 6.683008 20 H 4.770091 4.517735 3.494920 5.378420 6.341593 21 H 2.640502 4.476119 4.787900 2.767724 3.708966 22 O 3.162614 4.453320 3.904435 3.950409 4.917204 23 O 4.615294 2.966686 3.197331 4.345157 5.408060 11 12 13 14 15 11 H 0.000000 12 C 2.206699 0.000000 13 H 2.958773 1.098726 0.000000 14 H 2.353818 1.097496 1.749360 0.000000 15 C 3.171301 2.850359 3.895544 2.900067 0.000000 16 C 4.907238 4.821512 5.785680 5.095469 2.245263 17 C 2.717265 3.256769 4.310924 3.494559 1.382490 18 H 3.230358 2.794991 3.807847 2.436195 1.082157 19 H 5.543169 5.650859 6.665509 5.765879 2.871443 20 H 5.641816 5.357566 6.215056 5.783184 3.088504 21 H 2.264870 3.529278 4.567159 3.634751 2.216190 22 O 3.963929 4.394360 5.378670 4.770786 2.258983 23 O 4.507530 3.936405 4.868196 4.084278 1.397332 16 17 18 19 20 16 C 0.000000 17 C 2.241499 0.000000 18 H 3.157771 2.206223 0.000000 19 H 1.104723 2.856212 3.564771 0.000000 20 H 1.093561 3.086698 4.044448 1.806426 0.000000 21 H 3.165410 1.080629 2.691203 3.566103 4.046445 22 O 1.429334 1.387675 3.254775 2.084519 2.062122 23 O 1.411828 2.258047 2.111268 2.069470 2.060435 21 22 23 21 H 0.000000 22 O 2.109684 0.000000 23 O 3.260053 2.287785 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.853982 -0.772217 1.434824 2 6 0 -1.174754 -1.372790 0.233091 3 6 0 -1.028642 1.352520 0.336376 4 6 0 -0.767426 0.636015 1.491363 5 1 0 -0.453711 -1.370574 2.249529 6 1 0 -1.086517 -2.454452 0.142749 7 1 0 -0.839479 2.424795 0.327514 8 1 0 -0.282654 1.114336 2.338508 9 6 0 -2.075711 -0.696971 -0.778211 10 1 0 -3.097257 -1.081515 -0.652902 11 1 0 -1.783473 -0.993165 -1.795545 12 6 0 -2.087237 0.853145 -0.625765 13 1 0 -3.064226 1.170578 -0.235986 14 1 0 -1.985349 1.343987 -1.602080 15 6 0 0.746583 0.687502 -0.883777 16 6 0 2.584561 0.000803 0.207776 17 6 0 0.764916 -0.694758 -0.901009 18 1 0 0.449080 1.339377 -1.694712 19 1 0 3.494288 -0.004765 -0.418945 20 1 0 2.849889 -0.006828 1.268633 21 1 0 0.450749 -1.351822 -1.699334 22 8 0 1.785797 -1.149449 -0.078391 23 8 0 1.801553 1.138269 -0.086040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566564 1.0008953 0.9291883 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5573488689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.018941 -0.000491 0.006670 Ang= -2.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490309643 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0093 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 -0.000273997 0.000437400 0.000289760 2 6 0.000140696 -0.000416049 -0.000251587 3 6 -0.000573886 0.000776403 0.000367548 4 6 0.000444196 -0.000594546 0.000126066 5 1 0.000117206 0.000027258 -0.000034128 6 1 0.000023582 -0.000020134 0.000085526 7 1 -0.000074044 0.000020029 -0.000008730 8 1 -0.000005727 -0.000038684 -0.000001118 9 6 -0.000153967 0.000693057 -0.000235886 10 1 -0.000097576 0.000276646 0.000411811 11 1 -0.000230294 0.000149684 -0.000125213 12 6 0.000004074 -0.000871592 -0.000314744 13 1 -0.000145788 -0.000166244 -0.000197866 14 1 0.000301751 -0.000207056 -0.000150484 15 6 0.000605876 0.000381647 -0.000098506 16 6 0.000223073 -0.004575223 0.001253108 17 6 -0.001164472 -0.001310363 -0.000023603 18 1 -0.000052074 0.000059553 0.000192619 19 1 -0.000332607 -0.000845176 -0.000192408 20 1 0.000136282 0.000386697 -0.000010982 21 1 0.000205824 -0.000106162 -0.000055025 22 8 0.002421178 0.002933988 -0.000593487 23 8 -0.001519305 0.003008865 -0.000432672 ------------------------------------------------------------------- Cartesian Forces: Max 0.004575223 RMS 0.000916294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003161392 RMS 0.000405433 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 0.00064 0.00323 0.00466 0.00529 Eigenvalues --- 0.01343 0.01456 0.01501 0.01621 0.02309 Eigenvalues --- 0.02428 0.02542 0.02869 0.03166 0.03543 Eigenvalues --- 0.03646 0.04080 0.04360 0.04693 0.05171 Eigenvalues --- 0.05196 0.05468 0.07053 0.07226 0.07504 Eigenvalues --- 0.07512 0.07951 0.08545 0.09144 0.09634 Eigenvalues --- 0.10026 0.10299 0.10667 0.11091 0.11807 Eigenvalues --- 0.11868 0.12658 0.14553 0.18549 0.18975 Eigenvalues --- 0.23737 0.25473 0.25789 0.25826 0.28634 Eigenvalues --- 0.29400 0.29889 0.30411 0.31511 0.31910 Eigenvalues --- 0.31938 0.32774 0.33991 0.35270 0.35272 Eigenvalues --- 0.35972 0.36065 0.37708 0.38795 0.39193 Eigenvalues --- 0.41529 0.41573 0.43858 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 0.56976 0.55991 -0.17178 0.16910 -0.15558 D82 R17 D2 D31 D63 1 0.15207 -0.12219 0.11790 -0.11605 -0.11433 RFO step: Lambda0=2.670011211D-07 Lambda=-4.27574413D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03766294 RMS(Int)= 0.00087570 Iteration 2 RMS(Cart)= 0.00107957 RMS(Int)= 0.00026190 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00026190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61011 0.00030 0.00000 0.00263 0.00277 2.61288 R2 2.66834 -0.00027 0.00000 -0.00168 -0.00142 2.66692 R3 2.05450 0.00001 0.00000 -0.00017 -0.00017 2.05433 R4 2.05793 0.00002 0.00000 -0.00003 -0.00003 2.05790 R5 2.86042 0.00042 0.00000 0.00189 0.00182 2.86224 R6 4.43512 0.00014 0.00000 -0.06407 -0.06412 4.37100 R7 2.61548 0.00034 0.00000 -0.00169 -0.00159 2.61390 R8 2.05766 0.00001 0.00000 -0.00003 -0.00003 2.05763 R9 2.86324 0.00046 0.00000 -0.00023 -0.00030 2.86294 R10 4.26025 0.00023 0.00000 0.06568 0.06568 4.32593 R11 2.05403 -0.00002 0.00000 0.00020 0.00020 2.05423 R12 2.07623 0.00006 0.00000 0.00001 0.00001 2.07624 R13 2.07707 0.00001 0.00000 -0.00092 -0.00092 2.07615 R14 2.94351 -0.00080 0.00000 -0.00087 -0.00105 2.94246 R15 2.07629 0.00001 0.00000 0.00008 0.00008 2.07637 R16 2.07397 0.00007 0.00000 0.00099 0.00099 2.07495 R17 2.61253 0.00077 0.00000 0.00258 0.00242 2.61495 R18 2.04498 -0.00010 0.00000 -0.00114 -0.00114 2.04384 R19 2.64057 0.00035 0.00000 -0.00625 -0.00628 2.63429 R20 2.08762 -0.00014 0.00000 -0.00043 -0.00043 2.08719 R21 2.06653 0.00004 0.00000 -0.00005 -0.00005 2.06648 R22 2.70105 -0.00278 0.00000 -0.01702 -0.01696 2.68409 R23 2.66797 0.00316 0.00000 0.01686 0.01693 2.68490 R24 2.04209 0.00005 0.00000 0.00116 0.00116 2.04325 R25 2.62233 0.00033 0.00000 0.00717 0.00715 2.62947 A1 2.07456 0.00009 0.00000 -0.00344 -0.00368 2.07088 A2 2.09230 -0.00003 0.00000 0.00238 0.00249 2.09479 A3 2.09015 -0.00006 0.00000 -0.00028 -0.00015 2.09000 A4 2.07744 -0.00001 0.00000 -0.00096 -0.00094 2.07650 A5 2.12397 -0.00015 0.00000 -0.01035 -0.01110 2.11288 A6 1.67385 0.00004 0.00000 0.01665 0.01686 1.69072 A7 2.02224 0.00014 0.00000 0.00013 0.00030 2.02255 A8 1.75168 -0.00002 0.00000 -0.00866 -0.00857 1.74311 A9 1.61090 0.00003 0.00000 0.02166 0.02153 1.63243 A10 2.07579 0.00005 0.00000 0.00158 0.00164 2.07742 A11 2.08421 -0.00010 0.00000 0.01493 0.01412 2.09833 A12 1.72169 -0.00003 0.00000 -0.01666 -0.01644 1.70525 A13 2.02725 0.00010 0.00000 -0.00193 -0.00176 2.02549 A14 1.72064 0.00000 0.00000 0.00958 0.00960 1.73025 A15 1.68027 -0.00009 0.00000 -0.02440 -0.02436 1.65591 A16 2.06157 0.00000 0.00000 0.00573 0.00545 2.06702 A17 2.09142 -0.00001 0.00000 -0.00102 -0.00086 2.09056 A18 2.10221 0.00003 0.00000 -0.00369 -0.00356 2.09865 A19 1.89753 0.00004 0.00000 -0.00788 -0.00743 1.89010 A20 1.91752 0.00008 0.00000 0.00259 0.00304 1.92056 A21 1.96420 0.00010 0.00000 0.00550 0.00406 1.96827 A22 1.83222 0.00011 0.00000 0.00471 0.00450 1.83672 A23 1.90738 -0.00021 0.00000 -0.00220 -0.00172 1.90567 A24 1.93985 -0.00013 0.00000 -0.00301 -0.00265 1.93720 A25 1.96597 0.00017 0.00000 0.00484 0.00338 1.96936 A26 1.87629 0.00004 0.00000 0.00533 0.00573 1.88202 A27 1.93118 0.00004 0.00000 -0.00576 -0.00526 1.92592 A28 1.90584 -0.00025 0.00000 -0.00163 -0.00119 1.90466 A29 1.93620 -0.00012 0.00000 -0.00057 -0.00017 1.93603 A30 1.84307 0.00010 0.00000 -0.00244 -0.00266 1.84041 A31 1.88822 -0.00004 0.00000 -0.01436 -0.01483 1.87340 A32 1.58220 -0.00011 0.00000 -0.02606 -0.02583 1.55637 A33 1.76233 0.00018 0.00000 0.01417 0.01449 1.77682 A34 2.21004 -0.00003 0.00000 0.00828 0.00784 2.21788 A35 1.89615 0.00006 0.00000 0.00550 0.00548 1.90163 A36 2.02756 -0.00003 0.00000 0.00319 0.00315 2.03072 A37 1.92891 0.00013 0.00000 0.00132 0.00130 1.93021 A38 1.92043 -0.00100 0.00000 -0.00335 -0.00334 1.91710 A39 1.92060 0.00046 0.00000 -0.00226 -0.00225 1.91835 A40 1.90096 0.00052 0.00000 0.01104 0.01104 1.91199 A41 1.91992 -0.00017 0.00000 -0.00734 -0.00736 1.91256 A42 1.87209 0.00006 0.00000 0.00068 0.00065 1.87274 A43 1.84613 -0.00010 0.00000 0.01715 0.01670 1.86283 A44 1.51181 0.00002 0.00000 0.02388 0.02412 1.53594 A45 1.79968 0.00044 0.00000 -0.00560 -0.00532 1.79436 A46 2.23102 0.00015 0.00000 -0.00640 -0.00695 2.22406 A47 1.90707 -0.00030 0.00000 -0.00565 -0.00573 1.90135 A48 2.04046 0.00002 0.00000 -0.00641 -0.00658 2.03388 A49 1.84016 0.00104 0.00000 0.00757 0.00743 1.84760 A50 1.85212 -0.00076 0.00000 -0.00521 -0.00535 1.84677 D1 2.97148 0.00006 0.00000 0.01115 0.01127 2.98275 D2 -0.54899 0.00005 0.00000 -0.02297 -0.02266 -0.57165 D3 1.13327 0.00007 0.00000 0.01150 0.01138 1.14465 D4 0.07423 0.00007 0.00000 0.01732 0.01736 0.09159 D5 2.83695 0.00005 0.00000 -0.01681 -0.01657 2.82038 D6 -1.76398 0.00008 0.00000 0.01767 0.01747 -1.74651 D7 0.01584 0.00003 0.00000 -0.00475 -0.00476 0.01109 D8 -2.87505 -0.00006 0.00000 -0.00871 -0.00879 -2.88385 D9 2.91340 0.00003 0.00000 -0.01053 -0.01046 2.90295 D10 0.02251 -0.00006 0.00000 -0.01449 -0.01449 0.00801 D11 -1.69553 0.00019 0.00000 0.08469 0.08469 -1.61084 D12 2.59154 -0.00001 0.00000 0.08203 0.08181 2.67336 D13 0.42002 0.00002 0.00000 0.08003 0.08002 0.50003 D14 1.07842 0.00014 0.00000 0.05145 0.05160 1.13001 D15 -0.91769 -0.00006 0.00000 0.04878 0.04872 -0.86898 D16 -3.08922 -0.00003 0.00000 0.04679 0.04692 -3.04230 D17 2.87055 0.00015 0.00000 0.05272 0.05297 2.92352 D18 0.87445 -0.00005 0.00000 0.05005 0.05009 0.92454 D19 -1.29708 -0.00002 0.00000 0.04806 0.04829 -1.24878 D20 -1.05699 0.00012 0.00000 0.03437 0.03454 -1.02244 D21 2.98446 -0.00002 0.00000 0.03104 0.03092 3.01538 D22 0.94493 -0.00007 0.00000 0.03240 0.03237 0.97730 D23 3.11459 0.00013 0.00000 0.03278 0.03292 -3.13568 D24 0.87285 -0.00001 0.00000 0.02945 0.02929 0.90214 D25 -1.16668 -0.00006 0.00000 0.03081 0.03075 -1.13594 D26 1.07568 -0.00002 0.00000 0.02896 0.02900 1.10469 D27 -1.16605 -0.00017 0.00000 0.02563 0.02538 -1.14067 D28 3.07760 -0.00021 0.00000 0.02699 0.02683 3.10443 D29 -3.00247 -0.00007 0.00000 0.00986 0.00977 -2.99270 D30 -0.11318 0.00001 0.00000 0.01426 0.01424 -0.09894 D31 0.61286 -0.00022 0.00000 -0.02335 -0.02365 0.58921 D32 -2.78104 -0.00014 0.00000 -0.01895 -0.01918 -2.80022 D33 -1.17218 -0.00007 0.00000 0.01148 0.01154 -1.16063 D34 1.71711 0.00001 0.00000 0.01588 0.01601 1.73312 D35 -0.68223 0.00023 0.00000 0.08203 0.08207 -0.60017 D36 1.41808 0.00006 0.00000 0.08652 0.08653 1.50461 D37 -2.86067 0.00022 0.00000 0.08359 0.08381 -2.77685 D38 2.92032 0.00009 0.00000 0.04896 0.04887 2.96919 D39 -1.26256 -0.00008 0.00000 0.05344 0.05333 -1.20923 D40 0.74188 0.00008 0.00000 0.05052 0.05062 0.79250 D41 1.12639 0.00011 0.00000 0.05139 0.05113 1.17752 D42 -3.05649 -0.00006 0.00000 0.05587 0.05559 -3.00089 D43 -1.05205 0.00011 0.00000 0.05295 0.05288 -0.99917 D44 0.93648 0.00007 0.00000 0.03445 0.03425 0.97073 D45 -3.09210 -0.00002 0.00000 0.02813 0.02828 -3.06381 D46 -1.05285 -0.00005 0.00000 0.02716 0.02716 -1.02569 D47 3.05163 0.00012 0.00000 0.03421 0.03405 3.08568 D48 -0.97695 0.00003 0.00000 0.02790 0.02809 -0.94886 D49 1.06230 -0.00001 0.00000 0.02693 0.02696 1.08926 D50 -1.17707 0.00020 0.00000 0.02861 0.02855 -1.14853 D51 1.07753 0.00011 0.00000 0.02229 0.02259 1.10012 D52 3.11678 0.00007 0.00000 0.02132 0.02146 3.13824 D53 0.16719 -0.00014 0.00000 -0.10178 -0.10183 0.06535 D54 -1.91604 -0.00014 0.00000 -0.11044 -0.11039 -2.02643 D55 2.34287 -0.00005 0.00000 -0.10617 -0.10636 2.23651 D56 2.27710 -0.00017 0.00000 -0.10967 -0.10977 2.16733 D57 0.19387 -0.00017 0.00000 -0.11833 -0.11833 0.07555 D58 -1.83040 -0.00008 0.00000 -0.11406 -0.11429 -1.94469 D59 -1.99199 -0.00023 0.00000 -0.10697 -0.10684 -2.09883 D60 2.20797 -0.00023 0.00000 -0.11564 -0.11539 2.09257 D61 0.18370 -0.00014 0.00000 -0.11137 -0.11136 0.07233 D62 0.07102 -0.00009 0.00000 -0.04074 -0.04074 0.03028 D63 1.78409 -0.00009 0.00000 0.00255 0.00231 1.78640 D64 -1.85577 -0.00041 0.00000 -0.04009 -0.04010 -1.89587 D65 -1.76195 0.00011 0.00000 0.00250 0.00275 -1.75920 D66 -0.04888 0.00011 0.00000 0.04579 0.04579 -0.00308 D67 2.59445 -0.00021 0.00000 0.00315 0.00338 2.59783 D68 1.96997 0.00012 0.00000 -0.02859 -0.02854 1.94143 D69 -2.60014 0.00012 0.00000 0.01469 0.01451 -2.58563 D70 0.04318 -0.00020 0.00000 -0.02795 -0.02790 0.01528 D71 2.14074 -0.00020 0.00000 0.00987 0.00963 2.15037 D72 0.15739 -0.00025 0.00000 0.01748 0.01756 0.17494 D73 -2.46320 -0.00023 0.00000 -0.01178 -0.01163 -2.47483 D74 -1.77090 -0.00020 0.00000 -0.00791 -0.00790 -1.77880 D75 2.39541 -0.00006 0.00000 -0.01446 -0.01445 2.38096 D76 0.31807 -0.00018 0.00000 -0.01213 -0.01210 0.30598 D77 1.79548 -0.00066 0.00000 -0.00808 -0.00810 1.78738 D78 -2.35848 -0.00031 0.00000 -0.01274 -0.01273 -2.37121 D79 -0.29339 0.00025 0.00000 -0.00316 -0.00320 -0.29659 D80 -2.18003 0.00006 0.00000 0.00892 0.00925 -2.17078 D81 -0.22252 0.00003 0.00000 0.02343 0.02335 -0.19917 D82 2.48197 -0.00019 0.00000 -0.01399 -0.01401 2.46797 Item Value Threshold Converged? Maximum Force 0.003161 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.178845 0.001800 NO RMS Displacement 0.037630 0.001200 NO Predicted change in Energy=-2.617617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797729 -0.710706 1.530251 2 6 0 -1.125836 -1.370027 0.360020 3 6 0 -1.090362 1.362599 0.355704 4 6 0 -0.772290 0.700335 1.527675 5 1 0 -0.343982 -1.256880 2.353419 6 1 0 -1.002904 -2.450959 0.311263 7 1 0 -0.939418 2.439483 0.299692 8 1 0 -0.292691 1.233179 2.344828 9 6 0 -2.107941 -0.771144 -0.625329 10 1 0 -3.111477 -1.147873 -0.384217 11 1 0 -1.896860 -1.139837 -1.638512 12 6 0 -2.123582 0.785462 -0.590133 13 1 0 -3.113060 1.128163 -0.257290 14 1 0 -1.993550 1.201852 -1.597782 15 6 0 0.709925 0.678393 -0.881711 16 6 0 2.579069 0.018400 0.172782 17 6 0 0.723375 -0.705144 -0.860010 18 1 0 0.376189 1.314602 -1.690172 19 1 0 3.467475 0.006267 -0.483341 20 1 0 2.877895 0.042439 1.224421 21 1 0 0.401545 -1.377827 -1.642959 22 8 0 1.785059 -1.134114 -0.069462 23 8 0 1.776525 1.153602 -0.120264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382678 0.000000 3 C 2.400790 2.732860 0.000000 4 C 1.411272 2.403083 1.383214 0.000000 5 H 1.087106 2.144233 3.377814 2.167024 0.000000 6 H 2.134599 1.088992 3.814820 3.385778 2.455688 7 H 3.384973 3.814545 1.088852 2.135535 4.270297 8 H 2.167322 3.377909 2.147008 1.087050 2.490602 9 C 2.523259 1.514630 2.559444 2.929956 3.495774 10 H 3.034754 2.132138 3.306790 3.541609 3.894299 11 H 3.381317 2.154437 3.299928 3.830879 4.284932 12 C 2.914178 2.558207 1.515004 2.513632 4.000330 13 H 3.455069 3.251320 2.126506 2.974616 4.491328 14 H 3.856482 3.346711 2.158169 3.392856 4.937451 15 C 3.165466 3.017936 2.289185 2.828884 3.914341 16 C 3.711750 3.960948 3.912168 3.678639 3.863385 17 C 2.833220 2.313034 3.007185 3.148559 3.430712 18 H 3.981342 3.696837 2.517675 3.471436 4.845802 19 H 4.770804 4.868671 4.828821 4.743577 4.916295 20 H 3.764435 4.332679 4.271365 3.721376 3.652856 21 H 3.457249 2.518905 3.705452 3.968572 4.067121 22 O 3.067434 2.951850 3.831761 3.529318 3.227730 23 O 3.581428 3.875961 2.913634 3.068813 4.052910 6 7 8 9 10 6 H 0.000000 7 H 4.890868 0.000000 8 H 4.267629 2.460895 0.000000 9 C 2.218128 3.539666 4.016750 0.000000 10 H 2.574452 4.249081 4.589406 1.098701 0.000000 11 H 2.513926 4.181490 4.906277 1.098649 1.746028 12 C 3.541590 2.220319 3.488066 1.557083 2.180853 13 H 4.193581 2.598944 3.838819 2.180156 2.279572 14 H 4.238969 2.498666 4.293958 2.202603 2.871185 15 C 3.761624 2.686538 3.423971 3.179191 4.264488 16 C 4.352866 4.272880 3.800063 4.819588 5.835474 17 C 2.720256 3.741452 3.880781 2.841792 3.889534 18 H 4.481863 2.637374 4.090875 3.413961 4.464652 19 H 5.162718 5.094545 4.862376 5.631145 6.680155 20 H 4.702286 4.601394 3.567322 5.379782 6.314834 21 H 2.634971 4.488199 4.816820 2.775096 3.738801 22 O 3.106730 4.508841 3.968616 3.949200 4.906661 23 O 4.572122 3.034172 3.219420 4.364495 5.409160 11 12 13 14 15 11 H 0.000000 12 C 2.203924 0.000000 13 H 2.920743 1.098769 0.000000 14 H 2.344038 1.098019 1.748041 0.000000 15 C 3.267114 2.850482 3.899668 2.845267 0.000000 16 C 4.965505 4.825490 5.815227 5.044235 2.245272 17 C 2.767789 3.224888 4.294475 3.400385 1.383772 18 H 3.345698 2.781894 3.776608 2.374218 1.081551 19 H 5.605717 5.646103 6.679311 5.700368 2.866101 20 H 5.691436 5.372100 6.266243 5.748047 3.088741 21 H 2.310698 3.487769 4.533488 3.520407 2.214190 22 O 4.002309 4.385584 5.398587 4.697912 2.258504 23 O 4.588975 3.945521 4.891570 4.049549 1.394008 16 17 18 19 20 16 C 0.000000 17 C 2.243607 0.000000 18 H 3.162818 2.211127 0.000000 19 H 1.104495 2.859733 3.567104 0.000000 20 H 1.093536 3.089609 4.046207 1.807032 0.000000 21 H 3.160376 1.081243 2.692963 3.558140 4.046150 22 O 1.420360 1.391457 3.256966 2.074196 2.062208 23 O 1.420788 2.260814 2.109851 2.075455 2.062978 21 22 23 21 H 0.000000 22 O 2.109359 0.000000 23 O 3.258420 2.288295 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.830384 -0.733805 1.454330 2 6 0 -1.128222 -1.370066 0.263421 3 6 0 -1.078276 1.361946 0.309703 4 6 0 -0.797464 0.676884 1.478085 5 1 0 -0.403332 -1.297307 2.280096 6 1 0 -1.009625 -2.450638 0.198597 7 1 0 -0.920127 2.438773 0.277581 8 1 0 -0.338727 1.192166 2.318157 9 6 0 -2.078474 -0.747896 -0.738592 10 1 0 -3.090484 -1.123100 -0.533163 11 1 0 -1.840335 -1.099519 -1.751845 12 6 0 -2.086937 0.807889 -0.675620 13 1 0 -3.083747 1.150256 -0.365058 14 1 0 -1.925844 1.241577 -1.671416 15 6 0 0.753171 0.689722 -0.887914 16 6 0 2.587778 0.000087 0.207471 17 6 0 0.758720 -0.694036 -0.890943 18 1 0 0.446130 1.342286 -1.693915 19 1 0 3.494578 -0.005372 -0.423080 20 1 0 2.856413 0.003482 1.267491 21 1 0 0.455968 -1.350659 -1.694855 22 8 0 1.795002 -1.143279 -0.078261 23 8 0 1.799955 1.144992 -0.087769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539100 0.9988873 0.9272835 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1432370917 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012051 0.000342 -0.004753 Ang= 1.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490555500 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0093 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 -0.000044440 -0.000119363 -0.000051857 2 6 0.000090771 0.000084326 0.000034035 3 6 -0.000020962 -0.000065281 -0.000008088 4 6 -0.000021313 0.000090864 -0.000034738 5 1 0.000000928 -0.000010408 -0.000001313 6 1 0.000055255 0.000012553 -0.000033364 7 1 -0.000050038 0.000004524 0.000024156 8 1 -0.000004260 0.000001592 -0.000005117 9 6 0.000071877 -0.000129925 0.000002090 10 1 0.000028380 -0.000001028 0.000078279 11 1 -0.000095736 -0.000066376 0.000010995 12 6 -0.000011861 0.000122770 0.000086611 13 1 -0.000009144 0.000086166 -0.000111371 14 1 0.000107435 -0.000013367 0.000017759 15 6 0.000002840 -0.000149182 -0.000003908 16 6 0.000009901 0.000392656 -0.000039295 17 6 -0.000147592 0.000270027 -0.000149407 18 1 0.000020802 -0.000008498 -0.000020044 19 1 0.000027670 0.000106602 0.000014590 20 1 0.000002464 -0.000043586 0.000018836 21 1 -0.000067659 0.000034403 -0.000003532 22 8 -0.000081728 -0.000250366 0.000129351 23 8 0.000136408 -0.000349101 0.000045330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392656 RMS 0.000100727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301366 RMS 0.000050591 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 5 7 8 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03885 0.00050 0.00117 0.00339 0.00530 Eigenvalues --- 0.01343 0.01457 0.01501 0.01620 0.02309 Eigenvalues --- 0.02428 0.02542 0.02867 0.03163 0.03544 Eigenvalues --- 0.03650 0.04082 0.04360 0.04696 0.05171 Eigenvalues --- 0.05200 0.05473 0.07003 0.07231 0.07495 Eigenvalues --- 0.07513 0.07950 0.08547 0.09141 0.09628 Eigenvalues --- 0.10019 0.10298 0.10667 0.11095 0.11811 Eigenvalues --- 0.11869 0.12668 0.14569 0.18618 0.18980 Eigenvalues --- 0.23756 0.25474 0.25778 0.25883 0.28666 Eigenvalues --- 0.29414 0.29892 0.30415 0.31515 0.31903 Eigenvalues --- 0.31921 0.32770 0.33989 0.35270 0.35272 Eigenvalues --- 0.35973 0.36064 0.37715 0.38795 0.39196 Eigenvalues --- 0.41543 0.41576 0.43865 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 0.56865 0.56065 -0.17159 0.17032 -0.15251 D82 R17 D2 D31 D65 1 0.15120 -0.12246 0.11724 -0.11704 0.11290 RFO step: Lambda0=5.420264376D-10 Lambda=-7.60325183D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03040887 RMS(Int)= 0.00053166 Iteration 2 RMS(Cart)= 0.00066880 RMS(Int)= 0.00014350 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61288 -0.00009 0.00000 -0.00095 -0.00092 2.61196 R2 2.66692 0.00007 0.00000 0.00087 0.00092 2.66784 R3 2.05433 0.00001 0.00000 -0.00001 -0.00001 2.05432 R4 2.05790 0.00000 0.00000 -0.00022 -0.00022 2.05768 R5 2.86224 -0.00007 0.00000 -0.00053 -0.00053 2.86170 R6 4.37100 -0.00007 0.00000 -0.01606 -0.01606 4.35494 R7 2.61390 -0.00004 0.00000 -0.00085 -0.00082 2.61308 R8 2.05763 0.00000 0.00000 0.00022 0.00022 2.05786 R9 2.86294 -0.00009 0.00000 -0.00110 -0.00111 2.86184 R10 4.32593 0.00001 0.00000 0.01497 0.01495 4.34088 R11 2.05423 0.00000 0.00000 -0.00003 -0.00003 2.05419 R12 2.07624 -0.00001 0.00000 0.00009 0.00009 2.07633 R13 2.07615 -0.00001 0.00000 -0.00074 -0.00074 2.07540 R14 2.94246 0.00014 0.00000 0.00231 0.00230 2.94476 R15 2.07637 0.00000 0.00000 -0.00018 -0.00018 2.07619 R16 2.07495 -0.00001 0.00000 0.00064 0.00064 2.07559 R17 2.61495 -0.00021 0.00000 -0.00183 -0.00197 2.61298 R18 2.04384 0.00000 0.00000 -0.00005 -0.00005 2.04378 R19 2.63429 0.00001 0.00000 -0.00133 -0.00138 2.63292 R20 2.08719 0.00001 0.00000 0.00037 0.00037 2.08756 R21 2.06648 0.00002 0.00000 -0.00004 -0.00004 2.06644 R22 2.68409 0.00023 0.00000 0.00318 0.00327 2.68736 R23 2.68490 -0.00030 0.00000 -0.00449 -0.00441 2.68049 R24 2.04325 0.00000 0.00000 0.00010 0.00010 2.04335 R25 2.62947 0.00016 0.00000 0.00354 0.00352 2.63299 A1 2.07088 -0.00001 0.00000 -0.00166 -0.00185 2.06903 A2 2.09479 0.00000 0.00000 0.00212 0.00221 2.09699 A3 2.09000 0.00001 0.00000 0.00029 0.00038 2.09037 A4 2.07650 0.00000 0.00000 0.00140 0.00143 2.07793 A5 2.11288 0.00002 0.00000 -0.00686 -0.00714 2.10574 A6 1.69072 0.00002 0.00000 0.00751 0.00758 1.69830 A7 2.02255 -0.00001 0.00000 0.00148 0.00168 2.02422 A8 1.74311 0.00000 0.00000 -0.00907 -0.00899 1.73411 A9 1.63243 -0.00003 0.00000 0.01101 0.01089 1.64332 A10 2.07742 -0.00001 0.00000 -0.00134 -0.00132 2.07610 A11 2.09833 0.00002 0.00000 0.00859 0.00834 2.10667 A12 1.70525 0.00000 0.00000 -0.00565 -0.00556 1.69969 A13 2.02549 -0.00002 0.00000 -0.00268 -0.00250 2.02299 A14 1.73025 0.00002 0.00000 0.00687 0.00695 1.73719 A15 1.65591 -0.00002 0.00000 -0.01167 -0.01181 1.64410 A16 2.06702 0.00000 0.00000 0.00174 0.00156 2.06858 A17 2.09056 0.00000 0.00000 -0.00057 -0.00048 2.09008 A18 2.09865 -0.00001 0.00000 -0.00223 -0.00215 2.09650 A19 1.89010 -0.00002 0.00000 -0.00480 -0.00456 1.88554 A20 1.92056 -0.00002 0.00000 0.00195 0.00221 1.92278 A21 1.96827 0.00000 0.00000 0.00186 0.00106 1.96933 A22 1.83672 -0.00001 0.00000 0.00119 0.00107 1.83779 A23 1.90567 0.00003 0.00000 0.00000 0.00027 1.90593 A24 1.93720 0.00002 0.00000 -0.00041 -0.00020 1.93700 A25 1.96936 -0.00004 0.00000 -0.00005 -0.00085 1.96851 A26 1.88202 0.00000 0.00000 0.00433 0.00456 1.88658 A27 1.92592 -0.00001 0.00000 -0.00414 -0.00388 1.92204 A28 1.90466 0.00005 0.00000 0.00173 0.00200 1.90665 A29 1.93603 0.00002 0.00000 0.00056 0.00076 1.93679 A30 1.84041 -0.00002 0.00000 -0.00238 -0.00249 1.83792 A31 1.87340 0.00000 0.00000 -0.00277 -0.00312 1.87028 A32 1.55637 0.00000 0.00000 -0.00915 -0.00901 1.54736 A33 1.77682 -0.00002 0.00000 0.00853 0.00873 1.78556 A34 2.21788 0.00000 0.00000 0.00203 0.00198 2.21986 A35 1.90163 0.00000 0.00000 -0.00170 -0.00169 1.89994 A36 2.03072 0.00001 0.00000 0.00247 0.00251 2.03322 A37 1.93021 -0.00001 0.00000 -0.00019 -0.00019 1.93003 A38 1.91710 0.00013 0.00000 0.00223 0.00226 1.91936 A39 1.91835 -0.00007 0.00000 -0.00061 -0.00059 1.91776 A40 1.91199 -0.00003 0.00000 -0.00175 -0.00177 1.91022 A41 1.91256 0.00006 0.00000 0.00147 0.00145 1.91401 A42 1.87274 -0.00007 0.00000 -0.00119 -0.00120 1.87154 A43 1.86283 0.00005 0.00000 0.00422 0.00388 1.86672 A44 1.53594 -0.00001 0.00000 0.00753 0.00767 1.54361 A45 1.79436 -0.00007 0.00000 -0.01373 -0.01355 1.78082 A46 2.22406 -0.00001 0.00000 -0.00162 -0.00168 2.22239 A47 1.90135 -0.00001 0.00000 0.00111 0.00114 1.90249 A48 2.03388 0.00003 0.00000 0.00054 0.00058 2.03446 A49 1.84760 -0.00006 0.00000 -0.00341 -0.00353 1.84407 A50 1.84677 0.00014 0.00000 0.00070 0.00052 1.84729 D1 2.98275 -0.00001 0.00000 0.00309 0.00313 2.98588 D2 -0.57165 -0.00001 0.00000 -0.00751 -0.00738 -0.57902 D3 1.14465 -0.00002 0.00000 0.00882 0.00871 1.15336 D4 0.09159 0.00000 0.00000 -0.00025 -0.00022 0.09137 D5 2.82038 0.00000 0.00000 -0.01085 -0.01073 2.80965 D6 -1.74651 -0.00002 0.00000 0.00548 0.00535 -1.74115 D7 0.01109 -0.00001 0.00000 -0.01702 -0.01703 -0.00594 D8 -2.88385 0.00001 0.00000 -0.01193 -0.01194 -2.89579 D9 2.90295 -0.00002 0.00000 -0.01342 -0.01342 2.88953 D10 0.00801 0.00000 0.00000 -0.00833 -0.00833 -0.00032 D11 -1.61084 0.00001 0.00000 0.05800 0.05801 -1.55283 D12 2.67336 0.00005 0.00000 0.05820 0.05809 2.73144 D13 0.50003 0.00004 0.00000 0.05588 0.05589 0.55592 D14 1.13001 0.00002 0.00000 0.04777 0.04784 1.17785 D15 -0.86898 0.00005 0.00000 0.04797 0.04792 -0.82106 D16 -3.04230 0.00004 0.00000 0.04565 0.04572 -2.99658 D17 2.92352 0.00000 0.00000 0.04346 0.04361 2.96713 D18 0.92454 0.00004 0.00000 0.04365 0.04368 0.96822 D19 -1.24878 0.00003 0.00000 0.04134 0.04148 -1.20730 D20 -1.02244 0.00002 0.00000 0.03217 0.03218 -0.99026 D21 3.01538 0.00002 0.00000 0.03038 0.03039 3.04577 D22 0.97730 0.00000 0.00000 0.02908 0.02906 1.00636 D23 -3.13568 0.00002 0.00000 0.03087 0.03084 -3.10484 D24 0.90214 0.00002 0.00000 0.02908 0.02905 0.93120 D25 -1.13594 0.00000 0.00000 0.02778 0.02772 -1.10822 D26 1.10469 0.00004 0.00000 0.02828 0.02813 1.13282 D27 -1.14067 0.00004 0.00000 0.02649 0.02634 -1.11433 D28 3.10443 0.00002 0.00000 0.02519 0.02501 3.12944 D29 -2.99270 0.00002 0.00000 0.00579 0.00575 -2.98694 D30 -0.09894 0.00000 0.00000 0.00092 0.00089 -0.09805 D31 0.58921 0.00002 0.00000 -0.00514 -0.00528 0.58393 D32 -2.80022 0.00000 0.00000 -0.01001 -0.01015 -2.81037 D33 -1.16063 0.00004 0.00000 0.01006 0.01017 -1.15046 D34 1.73312 0.00002 0.00000 0.00519 0.00531 1.73843 D35 -0.60017 0.00001 0.00000 0.05422 0.05421 -0.54595 D36 1.50461 0.00005 0.00000 0.05930 0.05930 1.56390 D37 -2.77685 0.00002 0.00000 0.05671 0.05682 -2.72003 D38 2.96919 0.00002 0.00000 0.04339 0.04332 3.01250 D39 -1.20923 0.00005 0.00000 0.04847 0.04840 -1.16083 D40 0.79250 0.00003 0.00000 0.04588 0.04592 0.83842 D41 1.17752 0.00000 0.00000 0.04222 0.04206 1.21958 D42 -3.00089 0.00004 0.00000 0.04730 0.04714 -2.95375 D43 -0.99917 0.00002 0.00000 0.04471 0.04467 -0.95450 D44 0.97073 0.00001 0.00000 0.03179 0.03178 1.00250 D45 -3.06381 0.00001 0.00000 0.02976 0.02975 -3.03407 D46 -1.02569 0.00002 0.00000 0.03098 0.03100 -0.99469 D47 3.08568 0.00001 0.00000 0.03062 0.03065 3.11633 D48 -0.94886 0.00001 0.00000 0.02859 0.02862 -0.92025 D49 1.08926 0.00002 0.00000 0.02981 0.02988 1.11914 D50 -1.14853 -0.00001 0.00000 0.02647 0.02662 -1.12191 D51 1.10012 -0.00001 0.00000 0.02444 0.02459 1.12470 D52 3.13824 0.00000 0.00000 0.02566 0.02585 -3.11910 D53 0.06535 -0.00003 0.00000 -0.07327 -0.07327 -0.00792 D54 -2.02643 -0.00004 0.00000 -0.07989 -0.07985 -2.10628 D55 2.23651 -0.00006 0.00000 -0.07835 -0.07844 2.15807 D56 2.16733 -0.00003 0.00000 -0.07813 -0.07816 2.08917 D57 0.07555 -0.00004 0.00000 -0.08475 -0.08475 -0.00920 D58 -1.94469 -0.00006 0.00000 -0.08321 -0.08334 -2.02803 D59 -2.09883 -0.00002 0.00000 -0.07692 -0.07682 -2.17565 D60 2.09257 -0.00003 0.00000 -0.08354 -0.08341 2.00917 D61 0.07233 -0.00005 0.00000 -0.08199 -0.08199 -0.00966 D62 0.03028 -0.00003 0.00000 -0.03730 -0.03731 -0.00703 D63 1.78640 0.00000 0.00000 -0.02444 -0.02455 1.76185 D64 -1.89587 0.00002 0.00000 -0.02405 -0.02411 -1.91998 D65 -1.75920 -0.00004 0.00000 -0.02364 -0.02354 -1.78274 D66 -0.00308 -0.00001 0.00000 -0.01078 -0.01078 -0.01386 D67 2.59783 0.00002 0.00000 -0.01039 -0.01034 2.58749 D68 1.94143 -0.00005 0.00000 -0.02958 -0.02951 1.91192 D69 -2.58563 -0.00003 0.00000 -0.01672 -0.01676 -2.60239 D70 0.01528 0.00000 0.00000 -0.01633 -0.01632 -0.00104 D71 2.15037 0.00002 0.00000 0.02150 0.02126 2.17163 D72 0.17494 0.00003 0.00000 0.02130 0.02135 0.19629 D73 -2.47483 0.00002 0.00000 0.01605 0.01609 -2.45874 D74 -1.77880 0.00004 0.00000 0.00795 0.00796 -1.77084 D75 2.38096 0.00000 0.00000 0.00788 0.00788 2.38885 D76 0.30598 -0.00001 0.00000 0.00777 0.00781 0.31379 D77 1.78738 0.00006 0.00000 -0.01658 -0.01660 1.77078 D78 -2.37121 0.00003 0.00000 -0.01626 -0.01627 -2.38749 D79 -0.29659 -0.00001 0.00000 -0.01822 -0.01828 -0.31487 D80 -2.17078 -0.00001 0.00000 0.00647 0.00671 -2.16407 D81 -0.19917 0.00001 0.00000 0.00523 0.00520 -0.19397 D82 2.46797 0.00003 0.00000 0.00479 0.00477 2.47274 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.140799 0.001800 NO RMS Displacement 0.030396 0.001200 NO Predicted change in Energy=-4.283943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785207 -0.706303 1.529670 2 6 0 -1.107517 -1.367298 0.359349 3 6 0 -1.109290 1.365239 0.357889 4 6 0 -0.789608 0.705452 1.530309 5 1 0 -0.317471 -1.244978 2.349935 6 1 0 -0.965963 -2.445556 0.304784 7 1 0 -0.974544 2.444636 0.306859 8 1 0 -0.325446 1.245974 2.351300 9 6 0 -2.116719 -0.781064 -0.605582 10 1 0 -3.113728 -1.139392 -0.314343 11 1 0 -1.949726 -1.178280 -1.615780 12 6 0 -2.113589 0.777221 -0.611174 13 1 0 -3.111452 1.142329 -0.331798 14 1 0 -1.935219 1.166310 -1.622698 15 6 0 0.716360 0.695680 -0.864955 16 6 0 2.580331 -0.000967 0.170680 17 6 0 0.716886 -0.687021 -0.873395 18 1 0 0.393512 1.354140 -1.659873 19 1 0 3.462838 0.005533 -0.493762 20 1 0 2.888987 -0.009915 1.219692 21 1 0 0.384204 -1.338051 -1.670063 22 8 0 1.779260 -1.145086 -0.096945 23 8 0 1.778480 1.141659 -0.081225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382190 0.000000 3 C 2.401955 2.732538 0.000000 4 C 1.411762 2.401771 1.382781 0.000000 5 H 1.087098 2.145126 3.377641 2.167689 0.000000 6 H 2.134952 1.088878 3.813859 3.385537 2.458571 7 H 3.385193 3.814614 1.088971 2.134430 4.268390 8 H 2.167451 3.377676 2.145302 1.087032 2.490966 9 C 2.517502 1.514348 2.559259 2.921127 3.491073 10 H 3.001659 2.128540 3.277628 3.493955 3.863752 11 H 3.387140 2.155499 3.327340 3.846061 4.289009 12 C 2.923808 2.559893 1.514419 2.518734 4.010423 13 H 3.506269 3.285067 2.129322 3.008199 4.549424 14 H 3.842737 3.321561 2.155100 3.386187 4.920694 15 C 3.155074 3.013524 2.297097 2.829368 3.894930 16 C 3.697459 3.937344 3.938892 3.701906 3.833272 17 C 2.833969 2.304535 3.010441 3.160110 3.430899 18 H 3.975926 3.706287 2.515929 3.463788 4.831094 19 H 4.758873 4.847742 4.845458 4.761307 4.892967 20 H 3.752432 4.307519 4.315087 3.760358 3.617209 21 H 3.464811 2.518848 3.694711 3.974432 4.081836 22 O 3.068371 2.931052 3.853872 3.559709 3.223892 23 O 3.547174 3.849409 2.929509 3.063070 3.999948 6 7 8 9 10 6 H 0.000000 7 H 4.890200 0.000000 8 H 4.269178 2.457205 0.000000 9 C 2.218905 3.541505 4.007580 0.000000 10 H 2.588876 4.219865 4.535432 1.098747 0.000000 11 H 2.502468 4.215808 4.924735 1.098256 1.746467 12 C 3.541513 2.218216 3.491910 1.558298 2.182153 13 H 4.228626 2.582685 3.869313 2.182634 2.281789 14 H 4.207163 2.506033 4.288399 2.204480 2.901195 15 C 3.750449 2.700213 3.425271 3.205369 4.282551 16 C 4.309316 4.317019 3.841030 4.824253 5.826969 17 C 2.704169 3.749828 3.901485 2.847786 3.897535 18 H 4.488400 2.632260 4.076531 3.460041 4.508756 19 H 5.124430 5.126458 4.897364 5.635840 6.677893 20 H 4.650810 4.667436 3.631856 5.383622 6.297743 21 H 2.636197 4.479189 4.832406 2.774521 3.756723 22 O 3.064125 4.542312 4.017569 3.945869 4.897819 23 O 4.533109 3.070423 3.217851 4.375431 5.402892 11 12 13 14 15 11 H 0.000000 12 C 2.204556 0.000000 13 H 2.895417 1.098675 0.000000 14 H 2.344645 1.098356 1.746574 0.000000 15 C 3.344171 2.842475 3.890489 2.797596 0.000000 16 C 5.009883 4.821800 5.827178 4.996892 2.243266 17 C 2.811279 3.197554 4.277385 3.321137 1.382727 18 H 3.450486 2.778157 3.754120 2.336589 1.081524 19 H 5.652980 5.630792 6.673817 5.635683 2.856086 20 H 5.728710 5.384925 6.303972 5.721508 3.092560 21 H 2.340022 3.440144 4.490306 3.413765 2.212372 22 O 4.026575 4.371953 5.404304 4.633339 2.260092 23 O 4.651505 3.944853 4.896348 4.020984 1.393280 16 17 18 19 20 16 C 0.000000 17 C 2.243477 0.000000 18 H 3.157438 2.211211 0.000000 19 H 1.104691 2.857272 3.549552 0.000000 20 H 1.093515 3.091522 4.047214 1.807061 0.000000 21 H 3.162136 1.081294 2.692226 3.559057 4.048279 22 O 1.422092 1.393319 3.257173 2.077455 2.062435 23 O 1.418455 2.258005 2.110786 2.073169 2.061973 21 22 23 21 H 0.000000 22 O 2.111426 0.000000 23 O 3.258431 2.286799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.813079 -0.700261 1.469056 2 6 0 -1.102262 -1.365762 0.292650 3 6 0 -1.103542 1.366749 0.280574 4 6 0 -0.817263 0.711486 1.464110 5 1 0 -0.368823 -1.235784 2.304301 6 1 0 -0.959398 -2.444231 0.246282 7 1 0 -0.967228 2.445932 0.229202 8 1 0 -0.376422 1.255156 2.295807 9 6 0 -2.083667 -0.783212 -0.702704 10 1 0 -3.088574 -1.140354 -0.438403 11 1 0 -1.888229 -1.184343 -1.706229 12 6 0 -2.080122 0.775040 -0.714231 13 1 0 -3.085429 1.141282 -0.464609 14 1 0 -1.873145 1.160201 -1.721801 15 6 0 0.755860 0.692361 -0.887537 16 6 0 2.589673 -0.000376 0.203100 17 6 0 0.756396 -0.690363 -0.890611 18 1 0 0.455736 1.347756 -1.693810 19 1 0 3.490624 0.003502 -0.436131 20 1 0 2.868529 -0.005282 1.260451 21 1 0 0.446276 -1.344453 -1.693848 22 8 0 1.796305 -1.145478 -0.082653 23 8 0 1.795458 1.141311 -0.075804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541856 0.9991763 0.9275195 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2050909128 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009293 0.000090 -0.002400 Ang= 1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576867 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0093 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 -0.000044734 0.000214803 0.000188293 2 6 -0.000029200 -0.000126209 -0.000202230 3 6 -0.000177809 0.000210726 0.000231417 4 6 0.000178479 -0.000200361 -0.000008267 5 1 0.000029912 0.000032082 -0.000015699 6 1 -0.000064431 -0.000021366 0.000075545 7 1 0.000039335 0.000001502 -0.000041712 8 1 0.000002652 0.000000374 0.000011409 9 6 -0.000143691 0.000216358 -0.000072893 10 1 -0.000032463 0.000065542 0.000025988 11 1 0.000017217 0.000081468 -0.000046636 12 6 0.000062469 -0.000317857 -0.000147826 13 1 -0.000019469 -0.000104135 0.000045061 14 1 -0.000025895 -0.000036396 -0.000038744 15 6 0.000173659 0.000281004 -0.000128658 16 6 -0.000039627 -0.001096550 0.000169665 17 6 0.000079128 -0.000657656 0.000375810 18 1 -0.000083617 0.000046894 0.000085368 19 1 -0.000077734 -0.000296382 -0.000036073 20 1 -0.000038323 0.000129880 -0.000007361 21 1 0.000173717 -0.000033389 -0.000045656 22 8 0.000343136 0.000674577 -0.000387130 23 8 -0.000322710 0.000935092 -0.000029670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096550 RMS 0.000252358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815201 RMS 0.000120775 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 5 6 7 8 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00063 0.00198 0.00462 0.00552 Eigenvalues --- 0.01343 0.01458 0.01498 0.01620 0.02313 Eigenvalues --- 0.02428 0.02543 0.02862 0.03164 0.03546 Eigenvalues --- 0.03650 0.04083 0.04360 0.04704 0.05168 Eigenvalues --- 0.05202 0.05470 0.06993 0.07235 0.07492 Eigenvalues --- 0.07514 0.07955 0.08547 0.09147 0.09621 Eigenvalues --- 0.10105 0.10335 0.10667 0.11140 0.11810 Eigenvalues --- 0.11869 0.12671 0.14572 0.18634 0.18977 Eigenvalues --- 0.23853 0.25474 0.25788 0.25894 0.28669 Eigenvalues --- 0.29407 0.29892 0.30416 0.31516 0.31908 Eigenvalues --- 0.31919 0.32782 0.34001 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37770 0.38795 0.39217 Eigenvalues --- 0.41545 0.41588 0.43867 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D82 1 0.56484 0.56434 -0.17410 0.16838 0.15385 D73 R17 D2 D31 D63 1 -0.14987 -0.12249 0.11780 -0.11585 -0.11439 RFO step: Lambda0=1.532670345D-08 Lambda=-2.00401431D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00538017 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61196 0.00022 0.00000 0.00107 0.00107 2.61303 R2 2.66784 -0.00013 0.00000 -0.00060 -0.00060 2.66724 R3 2.05432 -0.00001 0.00000 -0.00003 -0.00003 2.05429 R4 2.05768 0.00001 0.00000 0.00008 0.00008 2.05776 R5 2.86170 0.00015 0.00000 0.00051 0.00051 2.86222 R6 4.35494 0.00010 0.00000 -0.00498 -0.00498 4.34996 R7 2.61308 0.00006 0.00000 0.00004 0.00004 2.61312 R8 2.05786 0.00001 0.00000 -0.00008 -0.00008 2.05778 R9 2.86184 0.00019 0.00000 0.00045 0.00045 2.86229 R10 4.34088 0.00004 0.00000 0.00651 0.00651 4.34739 R11 2.05419 0.00001 0.00000 0.00008 0.00008 2.05428 R12 2.07633 0.00002 0.00000 -0.00003 -0.00003 2.07630 R13 2.07540 0.00001 0.00000 0.00011 0.00011 2.07552 R14 2.94476 -0.00028 0.00000 -0.00125 -0.00124 2.94351 R15 2.07619 0.00000 0.00000 0.00008 0.00008 2.07628 R16 2.07559 0.00002 0.00000 -0.00005 -0.00005 2.07554 R17 2.61298 0.00045 0.00000 0.00133 0.00133 2.61430 R18 2.04378 -0.00001 0.00000 -0.00022 -0.00022 2.04357 R19 2.63292 0.00006 0.00000 -0.00070 -0.00070 2.63221 R20 2.08756 -0.00004 0.00000 -0.00033 -0.00033 2.08723 R21 2.06644 -0.00002 0.00000 0.00009 0.00009 2.06654 R22 2.68736 -0.00064 0.00000 -0.00342 -0.00342 2.68395 R23 2.68049 0.00082 0.00000 0.00438 0.00438 2.68487 R24 2.04335 0.00000 0.00000 0.00017 0.00017 2.04352 R25 2.63299 -0.00034 0.00000 -0.00092 -0.00091 2.63208 A1 2.06903 0.00003 0.00000 -0.00002 -0.00003 2.06901 A2 2.09699 0.00000 0.00000 -0.00032 -0.00032 2.09668 A3 2.09037 -0.00003 0.00000 -0.00016 -0.00016 2.09022 A4 2.07793 -0.00001 0.00000 -0.00087 -0.00087 2.07706 A5 2.10574 -0.00004 0.00000 0.00028 0.00028 2.10602 A6 1.69830 -0.00003 0.00000 0.00023 0.00023 1.69853 A7 2.02422 0.00004 0.00000 -0.00043 -0.00043 2.02380 A8 1.73411 -0.00001 0.00000 0.00202 0.00202 1.73613 A9 1.64332 0.00007 0.00000 0.00028 0.00028 1.64360 A10 2.07610 0.00002 0.00000 0.00089 0.00088 2.07699 A11 2.10667 -0.00004 0.00000 -0.00064 -0.00065 2.10602 A12 1.69969 -0.00001 0.00000 -0.00079 -0.00079 1.69890 A13 2.02299 0.00003 0.00000 0.00058 0.00059 2.02358 A14 1.73719 -0.00003 0.00000 -0.00104 -0.00103 1.73616 A15 1.64410 0.00001 0.00000 -0.00019 -0.00020 1.64390 A16 2.06858 0.00000 0.00000 0.00031 0.00030 2.06888 A17 2.09008 0.00000 0.00000 0.00017 0.00017 2.09024 A18 2.09650 0.00001 0.00000 0.00019 0.00019 2.09669 A19 1.88554 0.00003 0.00000 0.00040 0.00040 1.88594 A20 1.92278 0.00004 0.00000 0.00003 0.00003 1.92281 A21 1.96933 -0.00001 0.00000 -0.00013 -0.00014 1.96919 A22 1.83779 0.00003 0.00000 0.00047 0.00047 1.83826 A23 1.90593 -0.00006 0.00000 -0.00038 -0.00037 1.90556 A24 1.93700 -0.00003 0.00000 -0.00033 -0.00033 1.93666 A25 1.96851 0.00009 0.00000 0.00070 0.00069 1.96920 A26 1.88658 -0.00001 0.00000 -0.00060 -0.00060 1.88598 A27 1.92204 0.00002 0.00000 0.00068 0.00068 1.92271 A28 1.90665 -0.00010 0.00000 -0.00105 -0.00105 1.90561 A29 1.93679 -0.00005 0.00000 -0.00015 -0.00014 1.93664 A30 1.83792 0.00004 0.00000 0.00036 0.00036 1.83827 A31 1.87028 -0.00001 0.00000 -0.00166 -0.00167 1.86861 A32 1.54736 -0.00002 0.00000 -0.00151 -0.00151 1.54585 A33 1.78556 0.00001 0.00000 -0.00009 -0.00007 1.78549 A34 2.21986 0.00000 0.00000 0.00086 0.00086 2.22072 A35 1.89994 0.00002 0.00000 0.00164 0.00163 1.90157 A36 2.03322 -0.00001 0.00000 -0.00077 -0.00077 2.03245 A37 1.93003 0.00006 0.00000 0.00007 0.00007 1.93009 A38 1.91936 -0.00035 0.00000 -0.00166 -0.00165 1.91771 A39 1.91776 0.00018 0.00000 0.00015 0.00015 1.91791 A40 1.91022 0.00010 0.00000 0.00228 0.00228 1.91251 A41 1.91401 -0.00015 0.00000 -0.00193 -0.00192 1.91209 A42 1.87154 0.00017 0.00000 0.00113 0.00110 1.87264 A43 1.86672 -0.00009 0.00000 0.00140 0.00139 1.86811 A44 1.54361 0.00005 0.00000 0.00195 0.00196 1.54557 A45 1.78082 0.00012 0.00000 0.00433 0.00433 1.78515 A46 2.22239 0.00001 0.00000 -0.00120 -0.00121 2.22118 A47 1.90249 0.00000 0.00000 -0.00093 -0.00094 1.90155 A48 2.03446 -0.00005 0.00000 -0.00183 -0.00183 2.03263 A49 1.84407 0.00020 0.00000 0.00335 0.00332 1.84739 A50 1.84729 -0.00037 0.00000 -0.00017 -0.00021 1.84708 D1 2.98588 0.00003 0.00000 0.00111 0.00111 2.98698 D2 -0.57902 0.00001 0.00000 -0.00171 -0.00171 -0.58073 D3 1.15336 0.00006 0.00000 -0.00117 -0.00117 1.15218 D4 0.09137 0.00003 0.00000 0.00338 0.00338 0.09474 D5 2.80965 0.00000 0.00000 0.00056 0.00056 2.81021 D6 -1.74115 0.00006 0.00000 0.00110 0.00110 -1.74006 D7 -0.00594 0.00003 0.00000 0.00542 0.00542 -0.00052 D8 -2.89579 -0.00002 0.00000 0.00246 0.00246 -2.89333 D9 2.88953 0.00004 0.00000 0.00314 0.00314 2.89267 D10 -0.00032 -0.00002 0.00000 0.00018 0.00018 -0.00014 D11 -1.55283 0.00003 0.00000 -0.00487 -0.00487 -1.55770 D12 2.73144 -0.00004 0.00000 -0.00567 -0.00567 2.72578 D13 0.55592 -0.00003 0.00000 -0.00515 -0.00515 0.55077 D14 1.17785 0.00000 0.00000 -0.00772 -0.00772 1.17014 D15 -0.82106 -0.00007 0.00000 -0.00851 -0.00851 -0.82957 D16 -2.99658 -0.00006 0.00000 -0.00800 -0.00800 -3.00458 D17 2.96713 0.00004 0.00000 -0.00537 -0.00537 2.96176 D18 0.96822 -0.00004 0.00000 -0.00617 -0.00617 0.96205 D19 -1.20730 -0.00002 0.00000 -0.00565 -0.00565 -1.21296 D20 -0.99026 -0.00001 0.00000 -0.00560 -0.00561 -0.99587 D21 3.04577 -0.00003 0.00000 -0.00534 -0.00534 3.04043 D22 1.00636 0.00000 0.00000 -0.00424 -0.00425 1.00211 D23 -3.10484 0.00000 0.00000 -0.00527 -0.00527 -3.11011 D24 0.93120 -0.00001 0.00000 -0.00500 -0.00500 0.92619 D25 -1.10822 0.00002 0.00000 -0.00391 -0.00391 -1.11213 D26 1.13282 -0.00005 0.00000 -0.00522 -0.00523 1.12759 D27 -1.11433 -0.00006 0.00000 -0.00496 -0.00496 -1.11929 D28 3.12944 -0.00004 0.00000 -0.00387 -0.00388 3.12557 D29 -2.98694 -0.00004 0.00000 -0.00036 -0.00035 -2.98730 D30 -0.09805 0.00002 0.00000 0.00262 0.00262 -0.09544 D31 0.58393 -0.00009 0.00000 -0.00268 -0.00268 0.58125 D32 -2.81037 -0.00003 0.00000 0.00029 0.00029 -2.81008 D33 -1.15046 -0.00008 0.00000 -0.00181 -0.00180 -1.15226 D34 1.73843 -0.00002 0.00000 0.00116 0.00117 1.73960 D35 -0.54595 0.00005 0.00000 -0.00429 -0.00429 -0.55024 D36 1.56390 -0.00002 0.00000 -0.00558 -0.00558 1.55833 D37 -2.72003 0.00003 0.00000 -0.00513 -0.00513 -2.72516 D38 3.01250 0.00000 0.00000 -0.00663 -0.00663 3.00587 D39 -1.16083 -0.00007 0.00000 -0.00791 -0.00791 -1.16874 D40 0.83842 -0.00002 0.00000 -0.00747 -0.00747 0.83095 D41 1.21958 0.00003 0.00000 -0.00547 -0.00547 1.21411 D42 -2.95375 -0.00004 0.00000 -0.00676 -0.00676 -2.96051 D43 -0.95450 0.00001 0.00000 -0.00631 -0.00631 -0.96081 D44 1.00250 0.00001 0.00000 -0.00556 -0.00556 0.99694 D45 -3.03407 0.00000 0.00000 -0.00557 -0.00557 -3.03964 D46 -0.99469 -0.00002 0.00000 -0.00672 -0.00672 -1.00140 D47 3.11633 0.00002 0.00000 -0.00512 -0.00512 3.11121 D48 -0.92025 0.00001 0.00000 -0.00512 -0.00512 -0.92537 D49 1.11914 -0.00001 0.00000 -0.00627 -0.00627 1.11287 D50 -1.12191 0.00005 0.00000 -0.00474 -0.00473 -1.12664 D51 1.12470 0.00004 0.00000 -0.00474 -0.00473 1.11997 D52 -3.11910 0.00002 0.00000 -0.00589 -0.00588 -3.12499 D53 -0.00792 -0.00002 0.00000 0.00743 0.00744 -0.00048 D54 -2.10628 0.00000 0.00000 0.00846 0.00846 -2.09782 D55 2.15807 0.00004 0.00000 0.00874 0.00873 2.16681 D56 2.08917 -0.00003 0.00000 0.00760 0.00760 2.09677 D57 -0.00920 -0.00001 0.00000 0.00863 0.00863 -0.00058 D58 -2.02803 0.00003 0.00000 0.00890 0.00890 -2.01913 D59 -2.17565 -0.00005 0.00000 0.00775 0.00776 -2.16789 D60 2.00917 -0.00003 0.00000 0.00878 0.00878 2.01795 D61 -0.00966 0.00001 0.00000 0.00905 0.00905 -0.00061 D62 -0.00703 0.00004 0.00000 0.00646 0.00646 -0.00057 D63 1.76185 0.00004 0.00000 0.00970 0.00969 1.77154 D64 -1.91998 -0.00005 0.00000 0.00124 0.00124 -1.91874 D65 -1.78274 0.00007 0.00000 0.00947 0.00947 -1.77327 D66 -0.01386 0.00007 0.00000 0.01270 0.01271 -0.00116 D67 2.58749 -0.00002 0.00000 0.00425 0.00426 2.59175 D68 1.91192 0.00006 0.00000 0.00631 0.00632 1.91824 D69 -2.60239 0.00005 0.00000 0.00955 0.00956 -2.59284 D70 -0.00104 -0.00004 0.00000 0.00109 0.00111 0.00007 D71 2.17163 -0.00009 0.00000 -0.01065 -0.01065 2.16098 D72 0.19629 -0.00009 0.00000 -0.00937 -0.00937 0.18692 D73 -2.45874 -0.00010 0.00000 -0.01263 -0.01262 -2.47136 D74 -1.77084 -0.00014 0.00000 -0.01246 -0.01246 -1.78330 D75 2.38885 -0.00004 0.00000 -0.01296 -0.01296 2.37588 D76 0.31379 -0.00001 0.00000 -0.01255 -0.01255 0.30124 D77 1.77078 -0.00015 0.00000 0.01248 0.01247 1.78325 D78 -2.38749 -0.00006 0.00000 0.01141 0.01141 -2.37608 D79 -0.31487 0.00007 0.00000 0.01372 0.01371 -0.30116 D80 -2.16407 0.00005 0.00000 0.00362 0.00363 -2.16043 D81 -0.19397 0.00001 0.00000 0.00685 0.00686 -0.18711 D82 2.47274 -0.00006 0.00000 -0.00040 -0.00039 2.47235 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.023635 0.001800 NO RMS Displacement 0.005379 0.001200 NO Predicted change in Energy=-1.005050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785166 -0.706788 1.529137 2 6 0 -1.107724 -1.366989 0.357766 3 6 0 -1.108092 1.365836 0.359038 4 6 0 -0.785654 0.704654 1.529940 5 1 0 -0.318221 -1.246698 2.349021 6 1 0 -0.969745 -2.445819 0.304492 7 1 0 -0.971116 2.444866 0.307112 8 1 0 -0.319207 1.243974 2.350485 9 6 0 -2.115644 -0.779112 -0.607932 10 1 0 -3.112905 -1.140144 -0.320989 11 1 0 -1.944697 -1.171766 -1.619317 12 6 0 -2.115600 0.778528 -0.607493 13 1 0 -3.112977 1.139504 -0.320929 14 1 0 -1.944013 1.171723 -1.618573 15 6 0 0.716223 0.692918 -0.870413 16 6 0 2.579270 0.000363 0.172613 17 6 0 0.716742 -0.690511 -0.872046 18 1 0 0.387961 1.348124 -1.665646 19 1 0 3.467690 0.001210 -0.483635 20 1 0 2.878236 -0.000573 1.224517 21 1 0 0.388173 -1.344463 -1.668150 22 8 0 1.781300 -1.143353 -0.096393 23 8 0 1.780542 1.144782 -0.093732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382757 0.000000 3 C 2.401913 2.732825 0.000000 4 C 1.411442 2.401962 1.382801 0.000000 5 H 1.087083 2.145432 3.377760 2.167294 0.000000 6 H 2.134959 1.088921 3.814555 3.385423 2.458143 7 H 3.385387 3.814638 1.088928 2.134957 4.268877 8 H 2.167304 3.377842 2.145473 1.087076 2.490673 9 C 2.518425 1.514620 2.559491 2.922487 3.491838 10 H 3.004851 2.129065 3.280495 3.499330 3.866596 11 H 3.387252 2.155804 3.324638 3.844756 4.289375 12 C 2.922569 2.559450 1.514657 2.518498 4.009126 13 H 3.500034 3.280880 2.129118 3.005202 4.542384 14 H 3.844452 3.324208 2.155781 3.387194 4.922780 15 C 3.157719 3.013042 2.300542 2.831513 3.898325 16 C 3.695896 3.936731 3.936484 3.696089 3.832410 17 C 2.832256 2.301898 3.012332 3.158039 3.428668 18 H 3.975617 3.701771 2.517505 3.464562 4.832116 19 H 4.758077 4.849159 4.848720 4.758177 4.890229 20 H 3.743268 4.301887 4.301969 3.743624 3.610357 21 H 3.464967 2.518442 3.700543 3.975491 4.079977 22 O 3.069150 2.933041 3.853833 3.556591 3.224704 23 O 3.555963 3.854209 2.932247 3.068449 4.011362 6 7 8 9 10 6 H 0.000000 7 H 4.890686 0.000000 8 H 4.268941 2.458151 0.000000 9 C 2.218899 3.541367 4.009027 0.000000 10 H 2.586339 4.223040 4.541535 1.098731 0.000000 11 H 2.504952 4.211771 4.923144 1.098316 1.746816 12 C 3.541344 2.218790 3.491892 1.557640 2.181285 13 H 4.223640 2.585725 3.866849 2.181314 2.279647 14 H 4.211175 2.505131 4.289364 2.203772 2.897372 15 C 3.751607 2.702406 3.427822 3.202380 4.280678 16 C 4.312389 4.312647 3.832866 4.822763 5.826255 17 C 2.703625 3.750982 3.898734 2.846052 3.895129 18 H 4.485400 2.634712 4.079246 3.451366 4.500627 19 H 5.128345 5.128327 4.890530 5.638969 6.680822 20 H 4.651089 4.651808 3.611142 5.376135 6.291342 21 H 2.635952 4.484233 4.832166 2.777189 3.756878 22 O 3.070077 4.540256 4.012315 3.947216 4.899357 23 O 4.540382 3.069612 3.223815 4.375618 5.405401 11 12 13 14 15 11 H 0.000000 12 C 2.203779 0.000000 13 H 2.897008 1.098719 0.000000 14 H 2.343490 1.098329 1.746824 0.000000 15 C 3.334426 2.845290 3.894116 2.804613 0.000000 16 C 5.005115 4.822438 5.826053 5.004051 2.244655 17 C 2.805936 3.201597 4.280120 3.332392 1.383430 18 H 3.434136 2.777039 3.756109 2.339111 1.081409 19 H 5.653281 5.638501 6.680371 5.651966 2.863325 20 H 5.720120 5.376026 6.291487 5.719400 3.089330 21 H 2.339763 3.449777 4.499238 3.431144 2.212447 22 O 4.025315 4.375006 5.405164 4.642690 2.259510 23 O 4.644482 3.946899 4.898793 4.024696 1.392907 16 17 18 19 20 16 C 0.000000 17 C 2.244466 0.000000 18 H 3.161880 2.212222 0.000000 19 H 1.104515 2.863051 3.563153 0.000000 20 H 1.093565 3.089280 4.046417 1.806998 0.000000 21 H 3.161941 1.081385 2.692588 3.563333 4.046477 22 O 1.420283 1.392835 3.257515 2.074583 2.062527 23 O 1.420775 2.259589 2.109868 2.075150 2.062656 21 22 23 21 H 0.000000 22 O 2.109898 0.000000 23 O 3.257887 2.288136 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.814577 -0.705488 1.466974 2 6 0 -1.103424 -1.366429 0.287253 3 6 0 -1.102807 1.366397 0.286550 4 6 0 -0.814559 0.705954 1.466748 5 1 0 -0.371702 -1.244965 2.300387 6 1 0 -0.964368 -2.445345 0.238761 7 1 0 -0.963986 2.445340 0.237825 8 1 0 -0.371798 1.245708 2.300033 9 6 0 -2.082821 -0.778900 -0.707567 10 1 0 -3.088086 -1.139370 -0.449280 11 1 0 -1.882890 -1.172352 -1.713312 12 6 0 -2.082207 0.778740 -0.708247 13 1 0 -3.087307 1.140276 -0.450860 14 1 0 -1.881351 1.171138 -1.714233 15 6 0 0.755994 0.691938 -0.889229 16 6 0 2.587889 -0.000514 0.207653 17 6 0 0.756043 -0.691491 -0.889852 18 1 0 0.451076 1.346680 -1.694079 19 1 0 3.494888 -0.000458 -0.422668 20 1 0 2.856358 -0.000788 1.267752 21 1 0 0.450353 -1.345908 -1.694641 22 8 0 1.797592 -1.144143 -0.083458 23 8 0 1.797613 1.143993 -0.082465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532913 0.9988122 0.9272413 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1122541241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001275 -0.000017 0.000093 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586408 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 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 0.000006355 -0.000016765 -0.000015671 2 6 0.000017436 0.000014197 0.000004435 3 6 -0.000016498 -0.000004187 0.000016200 4 6 0.000008922 0.000010566 -0.000017722 5 1 -0.000000349 0.000000392 -0.000000987 6 1 -0.000009229 -0.000001012 0.000006605 7 1 0.000003279 0.000000032 0.000005684 8 1 0.000001566 -0.000000307 -0.000001615 9 6 -0.000002766 -0.000010069 0.000005040 10 1 0.000003778 -0.000005350 -0.000004193 11 1 0.000001487 -0.000001713 -0.000000188 12 6 0.000008130 0.000011149 -0.000003202 13 1 0.000002316 0.000003235 -0.000002054 14 1 -0.000002819 0.000002732 0.000001842 15 6 0.000035290 -0.000020648 -0.000030583 16 6 -0.000000974 0.000166469 -0.000039828 17 6 0.000009743 0.000057894 0.000014957 18 1 -0.000010826 -0.000002626 -0.000000655 19 1 0.000018022 0.000032822 0.000012092 20 1 -0.000008386 -0.000011256 0.000006132 21 1 0.000008151 0.000005352 -0.000005196 22 8 -0.000098041 -0.000111405 0.000028077 23 8 0.000025412 -0.000119501 0.000020829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166469 RMS 0.000033739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112080 RMS 0.000016066 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 5 6 7 8 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00045 0.00221 0.00414 0.00550 Eigenvalues --- 0.01342 0.01457 0.01497 0.01620 0.02313 Eigenvalues --- 0.02424 0.02543 0.02849 0.03160 0.03542 Eigenvalues --- 0.03646 0.04083 0.04359 0.04705 0.05159 Eigenvalues --- 0.05203 0.05469 0.06865 0.07234 0.07476 Eigenvalues --- 0.07514 0.07958 0.08546 0.09121 0.09615 Eigenvalues --- 0.10176 0.10365 0.10669 0.11176 0.11811 Eigenvalues --- 0.11870 0.12677 0.14572 0.18640 0.18968 Eigenvalues --- 0.23979 0.25480 0.25831 0.25894 0.28663 Eigenvalues --- 0.29462 0.29893 0.30415 0.31516 0.31908 Eigenvalues --- 0.31923 0.32791 0.34006 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37824 0.38795 0.39236 Eigenvalues --- 0.41548 0.41585 0.43865 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D82 1 0.56523 0.56401 -0.17291 0.16963 0.15252 D73 R17 D2 D31 D63 1 -0.15047 -0.12242 0.11744 -0.11589 -0.11347 RFO step: Lambda0=1.557037232D-09 Lambda=-3.80965912D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134140 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00002 0.00000 -0.00001 -0.00001 2.61302 R2 2.66724 0.00000 0.00000 0.00000 0.00000 2.66724 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.05776 0.00000 0.00000 0.00001 0.00001 2.05778 R5 2.86222 0.00000 0.00000 0.00003 0.00003 2.86224 R6 4.34996 -0.00001 0.00000 -0.00075 -0.00075 4.34921 R7 2.61312 -0.00001 0.00000 -0.00005 -0.00005 2.61307 R8 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R9 2.86229 -0.00001 0.00000 -0.00005 -0.00005 2.86224 R10 4.34739 0.00000 0.00000 0.00033 0.00033 4.34772 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R13 2.07552 0.00000 0.00000 0.00003 0.00003 2.07555 R14 2.94351 0.00001 0.00000 0.00001 0.00001 2.94353 R15 2.07628 0.00000 0.00000 0.00002 0.00002 2.07629 R16 2.07554 0.00000 0.00000 -0.00004 -0.00004 2.07550 R17 2.61430 -0.00004 0.00000 -0.00012 -0.00012 2.61418 R18 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04355 R19 2.63221 -0.00003 0.00000 -0.00010 -0.00010 2.63212 R20 2.08723 0.00001 0.00000 0.00002 0.00002 2.08725 R21 2.06654 0.00000 0.00000 0.00002 0.00002 2.06656 R22 2.68395 0.00011 0.00000 0.00068 0.00068 2.68462 R23 2.68487 -0.00011 0.00000 -0.00070 -0.00070 2.68417 R24 2.04352 0.00000 0.00000 0.00002 0.00002 2.04354 R25 2.63208 -0.00001 0.00000 0.00004 0.00004 2.63211 A1 2.06901 0.00000 0.00000 -0.00002 -0.00002 2.06899 A2 2.09668 0.00000 0.00000 -0.00004 -0.00004 2.09663 A3 2.09022 0.00000 0.00000 0.00003 0.00003 2.09025 A4 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07697 A5 2.10602 0.00001 0.00000 0.00026 0.00026 2.10628 A6 1.69853 -0.00001 0.00000 -0.00022 -0.00022 1.69831 A7 2.02380 0.00000 0.00000 -0.00019 -0.00019 2.02361 A8 1.73613 0.00001 0.00000 0.00038 0.00038 1.73652 A9 1.64360 0.00001 0.00000 -0.00010 -0.00010 1.64350 A10 2.07699 0.00000 0.00000 -0.00002 -0.00003 2.07696 A11 2.10602 0.00001 0.00000 -0.00024 -0.00024 2.10578 A12 1.69890 -0.00002 0.00000 -0.00012 -0.00012 1.69878 A13 2.02358 0.00000 0.00000 0.00023 0.00023 2.02380 A14 1.73616 0.00000 0.00000 -0.00022 -0.00022 1.73594 A15 1.64390 0.00001 0.00000 0.00044 0.00044 1.64434 A16 2.06888 0.00000 0.00000 0.00001 0.00001 2.06889 A17 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09669 0.00000 0.00000 0.00006 0.00006 2.09675 A19 1.88594 0.00000 0.00000 0.00014 0.00014 1.88609 A20 1.92281 0.00000 0.00000 -0.00015 -0.00015 1.92265 A21 1.96919 0.00000 0.00000 0.00000 0.00000 1.96919 A22 1.83826 0.00000 0.00000 -0.00007 -0.00007 1.83819 A23 1.90556 0.00000 0.00000 0.00005 0.00005 1.90561 A24 1.93666 0.00000 0.00000 0.00002 0.00002 1.93669 A25 1.96920 -0.00001 0.00000 -0.00002 -0.00002 1.96918 A26 1.88598 0.00000 0.00000 -0.00016 -0.00016 1.88582 A27 1.92271 0.00000 0.00000 0.00016 0.00016 1.92288 A28 1.90561 0.00000 0.00000 -0.00005 -0.00005 1.90556 A29 1.93664 0.00000 0.00000 0.00002 0.00002 1.93666 A30 1.83827 0.00000 0.00000 0.00005 0.00005 1.83832 A31 1.86861 0.00000 0.00000 -0.00005 -0.00005 1.86856 A32 1.54585 0.00001 0.00000 0.00037 0.00037 1.54622 A33 1.78549 -0.00002 0.00000 -0.00081 -0.00081 1.78468 A34 2.22072 0.00000 0.00000 0.00012 0.00012 2.22084 A35 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A36 2.03245 0.00001 0.00000 0.00010 0.00010 2.03255 A37 1.93009 -0.00001 0.00000 -0.00012 -0.00012 1.92997 A38 1.91771 0.00004 0.00000 0.00034 0.00034 1.91806 A39 1.91791 -0.00002 0.00000 0.00000 0.00000 1.91791 A40 1.91251 -0.00002 0.00000 -0.00044 -0.00044 1.91206 A41 1.91209 0.00000 0.00000 0.00022 0.00022 1.91231 A42 1.87264 -0.00001 0.00000 0.00000 0.00000 1.87264 A43 1.86811 0.00001 0.00000 0.00010 0.00010 1.86821 A44 1.54557 0.00001 0.00000 0.00003 0.00003 1.54560 A45 1.78515 -0.00003 0.00000 0.00016 0.00016 1.78531 A46 2.22118 -0.00001 0.00000 -0.00016 -0.00016 2.22102 A47 1.90155 0.00001 0.00000 0.00005 0.00005 1.90160 A48 2.03263 0.00000 0.00000 -0.00004 -0.00004 2.03259 A49 1.84739 -0.00004 0.00000 -0.00018 -0.00018 1.84721 A50 1.84708 0.00003 0.00000 0.00031 0.00031 1.84739 D1 2.98698 0.00000 0.00000 0.00013 0.00013 2.98711 D2 -0.58073 0.00000 0.00000 0.00004 0.00004 -0.58070 D3 1.15218 0.00000 0.00000 -0.00016 -0.00016 1.15202 D4 0.09474 0.00000 0.00000 0.00026 0.00026 0.09500 D5 2.81021 0.00000 0.00000 0.00016 0.00016 2.81037 D6 -1.74006 0.00000 0.00000 -0.00003 -0.00003 -1.74009 D7 -0.00052 0.00000 0.00000 0.00092 0.00092 0.00041 D8 -2.89333 0.00000 0.00000 0.00066 0.00066 -2.89267 D9 2.89267 0.00000 0.00000 0.00079 0.00079 2.89345 D10 -0.00014 0.00000 0.00000 0.00052 0.00052 0.00038 D11 -1.55770 -0.00001 0.00000 -0.00217 -0.00217 -1.55988 D12 2.72578 0.00000 0.00000 -0.00210 -0.00210 2.72368 D13 0.55077 0.00000 0.00000 -0.00201 -0.00201 0.54876 D14 1.17014 -0.00001 0.00000 -0.00225 -0.00225 1.16789 D15 -0.82957 0.00000 0.00000 -0.00217 -0.00217 -0.83174 D16 -3.00458 0.00000 0.00000 -0.00209 -0.00209 -3.00666 D17 2.96176 0.00000 0.00000 -0.00191 -0.00191 2.95985 D18 0.96205 0.00001 0.00000 -0.00183 -0.00183 0.96023 D19 -1.21296 0.00001 0.00000 -0.00174 -0.00174 -1.21470 D20 -0.99587 -0.00001 0.00000 -0.00150 -0.00150 -0.99737 D21 3.04043 0.00000 0.00000 -0.00136 -0.00136 3.03907 D22 1.00211 0.00000 0.00000 -0.00134 -0.00134 1.00077 D23 -3.11011 0.00000 0.00000 -0.00144 -0.00144 -3.11155 D24 0.92619 0.00000 0.00000 -0.00130 -0.00130 0.92489 D25 -1.11213 0.00000 0.00000 -0.00128 -0.00128 -1.11340 D26 1.12759 0.00000 0.00000 -0.00129 -0.00129 1.12630 D27 -1.11929 0.00000 0.00000 -0.00115 -0.00115 -1.12045 D28 3.12557 0.00000 0.00000 -0.00113 -0.00113 3.12444 D29 -2.98730 0.00000 0.00000 0.00001 0.00001 -2.98728 D30 -0.09544 0.00000 0.00000 0.00027 0.00027 -0.09516 D31 0.58125 0.00000 0.00000 0.00006 0.00006 0.58131 D32 -2.81008 0.00000 0.00000 0.00032 0.00032 -2.80975 D33 -1.15226 0.00000 0.00000 -0.00033 -0.00033 -1.15259 D34 1.73960 0.00000 0.00000 -0.00007 -0.00007 1.73953 D35 -0.55024 0.00000 0.00000 -0.00204 -0.00204 -0.55228 D36 1.55833 0.00001 0.00000 -0.00222 -0.00222 1.55611 D37 -2.72516 0.00000 0.00000 -0.00217 -0.00217 -2.72733 D38 3.00587 0.00000 0.00000 -0.00193 -0.00193 3.00394 D39 -1.16874 0.00000 0.00000 -0.00212 -0.00212 -1.17086 D40 0.83095 0.00000 0.00000 -0.00206 -0.00206 0.82889 D41 1.21411 -0.00001 0.00000 -0.00195 -0.00195 1.21216 D42 -2.96051 -0.00001 0.00000 -0.00214 -0.00214 -2.96264 D43 -0.96081 -0.00001 0.00000 -0.00208 -0.00208 -0.96289 D44 0.99694 0.00000 0.00000 -0.00135 -0.00135 0.99559 D45 -3.03964 0.00000 0.00000 -0.00110 -0.00110 -3.04073 D46 -1.00140 0.00001 0.00000 -0.00098 -0.00098 -1.00238 D47 3.11121 -0.00001 0.00000 -0.00147 -0.00147 3.10974 D48 -0.92537 0.00000 0.00000 -0.00121 -0.00121 -0.92658 D49 1.11287 0.00000 0.00000 -0.00110 -0.00109 1.11177 D50 -1.12664 0.00000 0.00000 -0.00118 -0.00118 -1.12781 D51 1.11997 0.00000 0.00000 -0.00092 -0.00092 1.11905 D52 -3.12499 0.00000 0.00000 -0.00080 -0.00080 -3.12579 D53 -0.00048 0.00000 0.00000 0.00278 0.00278 0.00230 D54 -2.09782 0.00000 0.00000 0.00304 0.00304 -2.09478 D55 2.16681 0.00000 0.00000 0.00300 0.00300 2.16980 D56 2.09677 0.00000 0.00000 0.00300 0.00300 2.09977 D57 -0.00058 0.00000 0.00000 0.00326 0.00326 0.00268 D58 -2.01913 0.00000 0.00000 0.00321 0.00321 -2.01592 D59 -2.16789 0.00000 0.00000 0.00297 0.00297 -2.16493 D60 2.01795 0.00000 0.00000 0.00322 0.00322 2.02117 D61 -0.00061 0.00000 0.00000 0.00318 0.00318 0.00257 D62 -0.00057 0.00000 0.00000 0.00160 0.00160 0.00103 D63 1.77154 0.00002 0.00000 0.00165 0.00165 1.77319 D64 -1.91874 0.00003 0.00000 0.00135 0.00135 -1.91739 D65 -1.77327 -0.00001 0.00000 0.00109 0.00109 -1.77217 D66 -0.00116 0.00001 0.00000 0.00114 0.00114 -0.00002 D67 2.59175 0.00002 0.00000 0.00084 0.00084 2.59259 D68 1.91824 -0.00002 0.00000 0.00065 0.00065 1.91889 D69 -2.59284 -0.00001 0.00000 0.00070 0.00070 -2.59214 D70 0.00007 0.00000 0.00000 0.00040 0.00040 0.00047 D71 2.16098 0.00000 0.00000 -0.00098 -0.00098 2.15999 D72 0.18692 0.00002 0.00000 -0.00055 -0.00055 0.18637 D73 -2.47136 0.00000 0.00000 -0.00095 -0.00095 -2.47231 D74 -1.78330 0.00000 0.00000 -0.00058 -0.00058 -1.78388 D75 2.37588 0.00000 0.00000 -0.00037 -0.00037 2.37551 D76 0.30124 0.00001 0.00000 -0.00039 -0.00039 0.30084 D77 1.78325 0.00003 0.00000 0.00099 0.00099 1.78424 D78 -2.37608 0.00001 0.00000 0.00099 0.00099 -2.37509 D79 -0.30116 -0.00001 0.00000 0.00058 0.00058 -0.30058 D80 -2.16043 0.00000 0.00000 -0.00017 -0.00017 -2.16060 D81 -0.18711 0.00000 0.00000 0.00004 0.00004 -0.18707 D82 2.47235 0.00001 0.00000 -0.00027 -0.00027 2.47209 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006312 0.001800 NO RMS Displacement 0.001341 0.001200 NO Predicted change in Energy=-1.896923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785134 -0.706937 1.528863 2 6 0 -1.108009 -1.366940 0.357475 3 6 0 -1.107423 1.365858 0.358926 4 6 0 -0.784574 0.704506 1.529589 5 1 0 -0.318608 -1.247175 2.348764 6 1 0 -0.970908 -2.445898 0.304402 7 1 0 -0.969665 2.444777 0.306862 8 1 0 -0.317306 1.243521 2.349871 9 6 0 -2.115272 -0.778631 -0.608667 10 1 0 -3.112648 -1.140654 -0.323415 11 1 0 -1.942811 -1.170097 -1.620273 12 6 0 -2.116208 0.779015 -0.606517 13 1 0 -3.113269 1.138999 -0.317589 14 1 0 -1.946817 1.173438 -1.617467 15 6 0 0.716051 0.691927 -0.871545 16 6 0 2.578816 0.001282 0.173088 17 6 0 0.716813 -0.691437 -0.871603 18 1 0 0.387382 1.346268 -1.667312 19 1 0 3.467944 0.001646 -0.482220 20 1 0 2.876790 0.001458 1.225287 21 1 0 0.388897 -1.346221 -1.667305 22 8 0 1.781109 -1.143283 -0.094974 23 8 0 1.780225 1.144842 -0.095369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382751 0.000000 3 C 2.401895 2.732798 0.000000 4 C 1.411443 2.401947 1.382775 0.000000 5 H 1.087080 2.145397 3.377814 2.167310 0.000000 6 H 2.134901 1.088928 3.814590 3.385388 2.458017 7 H 3.385356 3.814562 1.088923 2.134915 4.268928 8 H 2.167302 3.377773 2.145486 1.087078 2.490696 9 C 2.518619 1.514635 2.559459 2.922771 3.491981 10 H 3.006055 2.129177 3.281633 3.501167 3.867628 11 H 3.387003 2.155721 3.323578 3.844123 4.289200 12 C 2.922269 2.559466 1.514632 2.518282 4.008802 13 H 3.498153 3.279712 2.128980 3.003943 4.540198 14 H 3.845089 3.325285 2.155862 3.387428 4.923558 15 C 3.157900 3.012742 2.300717 2.831514 3.898849 16 C 3.695383 3.936840 3.935093 3.694186 3.832399 17 C 2.831663 2.301502 3.012391 3.157299 3.428076 18 H 3.975673 3.701007 2.518029 3.464897 4.832519 19 H 4.757648 4.849481 4.847947 4.756605 4.889991 20 H 3.742147 4.301654 4.299549 3.740649 3.609966 21 H 3.464466 2.518113 3.701346 3.975254 4.079117 22 O 3.068036 2.932871 3.852976 3.554750 3.223579 23 O 3.556442 3.854350 2.931509 3.067992 4.012559 6 7 8 9 10 6 H 0.000000 7 H 4.890676 0.000000 8 H 4.268835 2.458144 0.000000 9 C 2.218794 3.541323 4.009330 0.000000 10 H 2.585511 4.224327 4.543642 1.098721 0.000000 11 H 2.505322 4.210484 4.922384 1.098333 1.746776 12 C 3.541405 2.218915 3.491710 1.557648 2.181323 13 H 4.222330 2.586510 3.865705 2.181291 2.279660 14 H 4.212550 2.504829 4.289521 2.203776 2.896335 15 C 3.751617 2.702363 3.427769 3.201255 4.279922 16 C 4.313522 4.310485 3.830021 4.822227 5.826087 17 C 2.703613 3.750843 3.897608 2.845601 3.894492 18 H 4.484766 2.635463 4.079816 3.449522 4.499005 19 H 5.129586 5.126784 4.887853 5.638894 6.680888 20 H 4.652135 4.648497 3.606890 5.375184 6.290966 21 H 2.635525 4.484941 4.831479 2.777362 3.756210 22 O 3.070815 4.538987 4.009668 3.946978 4.899086 23 O 4.541141 3.068145 3.223130 4.374714 5.405155 11 12 13 14 15 11 H 0.000000 12 C 2.203817 0.000000 13 H 2.898083 1.098727 0.000000 14 H 2.343541 1.098310 1.746849 0.000000 15 C 3.331257 2.845964 3.894924 2.806977 0.000000 16 C 5.003337 4.822437 5.825375 5.006136 2.244581 17 C 2.804143 3.202890 4.280999 3.336015 1.383364 18 H 3.429884 2.777593 3.757562 2.341120 1.081402 19 H 5.651939 5.639371 6.680797 5.655221 2.863735 20 H 5.718243 5.374953 6.289298 5.720312 3.089052 21 H 2.338823 3.452166 4.501470 3.436093 2.212309 22 O 4.024281 4.375612 5.404933 4.645709 2.259514 23 O 4.641689 3.946807 4.898541 4.025971 1.392856 16 17 18 19 20 16 C 0.000000 17 C 2.244615 0.000000 18 H 3.162031 2.212220 0.000000 19 H 1.104526 2.863688 3.564030 0.000000 20 H 1.093577 3.089102 4.046330 1.806943 0.000000 21 H 3.162050 1.081394 2.692489 3.563945 4.046349 22 O 1.420642 1.392855 3.257696 2.075147 2.062531 23 O 1.420403 2.259492 2.109879 2.074837 2.062501 21 22 23 21 H 0.000000 22 O 2.109897 0.000000 23 O 3.257633 2.288125 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.814363 -0.706714 1.466357 2 6 0 -1.103730 -1.366539 0.286147 3 6 0 -1.102028 1.366258 0.287742 4 6 0 -0.813225 0.704728 1.467165 5 1 0 -0.371815 -1.247179 2.299299 6 1 0 -0.965618 -2.445554 0.236983 7 1 0 -0.962374 2.445120 0.239707 8 1 0 -0.369489 1.243516 2.300559 9 6 0 -2.082571 -0.777769 -0.708508 10 1 0 -3.087883 -1.139378 -0.452046 11 1 0 -1.881283 -1.169273 -1.714761 12 6 0 -2.082907 0.779877 -0.706313 13 1 0 -3.087706 1.140275 -0.446133 14 1 0 -1.884375 1.174264 -1.711961 15 6 0 0.755759 0.691595 -0.889864 16 6 0 2.587450 0.000122 0.207822 17 6 0 0.755936 -0.691769 -0.889965 18 1 0 0.450366 1.346103 -1.694715 19 1 0 3.495039 0.000131 -0.421670 20 1 0 2.855071 0.000135 1.268148 21 1 0 0.450739 -1.346387 -1.694791 22 8 0 1.797289 -1.144094 -0.083100 23 8 0 1.797386 1.144031 -0.083414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533801 0.9990012 0.9273924 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1381789146 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000298 -0.000085 0.000038 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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(RB3LYP) = -500.490586483 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0093 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 -0.000003490 0.000000811 0.000004582 2 6 -0.000010538 0.000000325 -0.000001073 3 6 0.000000599 0.000000693 0.000007867 4 6 0.000003216 0.000001112 0.000003290 5 1 0.000003720 0.000001331 -0.000002326 6 1 0.000004152 0.000000165 -0.000000641 7 1 -0.000008446 0.000001354 0.000000296 8 1 0.000000628 0.000000026 -0.000000832 9 6 0.000006523 -0.000009244 -0.000005584 10 1 0.000000836 -0.000001661 0.000000485 11 1 -0.000002807 -0.000001687 -0.000000474 12 6 -0.000001031 0.000004295 0.000002324 13 1 0.000001717 0.000005542 -0.000006995 14 1 0.000006380 -0.000000684 -0.000000460 15 6 -0.000005426 -0.000000217 -0.000010913 16 6 0.000003020 -0.000067867 0.000012255 17 6 0.000027003 -0.000034705 -0.000001206 18 1 0.000003624 -0.000000924 -0.000003207 19 1 -0.000005387 -0.000020297 -0.000003075 20 1 0.000001034 0.000005116 0.000002697 21 1 -0.000003332 0.000002826 -0.000001017 22 8 0.000002448 0.000053593 -0.000010999 23 8 -0.000024444 0.000060097 0.000015006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067867 RMS 0.000014978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052325 RMS 0.000007429 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 5 6 7 8 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03828 0.00045 0.00210 0.00391 0.00547 Eigenvalues --- 0.01343 0.01462 0.01497 0.01620 0.02318 Eigenvalues --- 0.02420 0.02544 0.02822 0.03157 0.03537 Eigenvalues --- 0.03644 0.04083 0.04358 0.04705 0.05128 Eigenvalues --- 0.05204 0.05469 0.06545 0.07234 0.07458 Eigenvalues --- 0.07514 0.07960 0.08546 0.09080 0.09611 Eigenvalues --- 0.10243 0.10404 0.10670 0.11225 0.11813 Eigenvalues --- 0.11870 0.12680 0.14572 0.18646 0.18950 Eigenvalues --- 0.24114 0.25476 0.25827 0.25894 0.28660 Eigenvalues --- 0.29485 0.29894 0.30415 0.31516 0.31887 Eigenvalues --- 0.31919 0.32797 0.34010 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37876 0.38795 0.39258 Eigenvalues --- 0.41549 0.41574 0.43863 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.57122 0.55715 0.17478 -0.17043 -0.15314 D82 R17 D31 D65 D2 1 0.14793 -0.12215 -0.11705 0.11704 0.11497 RFO step: Lambda0=6.152287291D-10 Lambda=-1.18728356D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090153 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 0.00001 0.00000 0.00003 0.00003 2.61305 R2 2.66724 0.00000 0.00000 0.00000 0.00000 2.66724 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R5 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R6 4.34921 0.00000 0.00000 -0.00060 -0.00060 4.34861 R7 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R8 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R9 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R10 4.34772 0.00000 0.00000 0.00047 0.00047 4.34819 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R13 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R14 2.94353 0.00001 0.00000 0.00002 0.00002 2.94355 R15 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R16 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R17 2.61418 0.00001 0.00000 0.00005 0.00005 2.61423 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R19 2.63212 0.00001 0.00000 0.00002 0.00002 2.63213 R20 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R21 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06654 R22 2.68462 -0.00004 0.00000 -0.00020 -0.00020 2.68442 R23 2.68417 0.00005 0.00000 0.00020 0.00020 2.68437 R24 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R25 2.63211 -0.00003 0.00000 0.00002 0.00002 2.63213 A1 2.06899 0.00000 0.00000 -0.00005 -0.00005 2.06894 A2 2.09663 0.00000 0.00000 0.00005 0.00005 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A5 2.10628 0.00000 0.00000 -0.00021 -0.00021 2.10607 A6 1.69831 0.00000 0.00000 0.00018 0.00018 1.69849 A7 2.02361 0.00000 0.00000 0.00007 0.00007 2.02369 A8 1.73652 0.00000 0.00000 -0.00023 -0.00023 1.73628 A9 1.64350 0.00000 0.00000 0.00038 0.00038 1.64388 A10 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A11 2.10578 0.00000 0.00000 0.00026 0.00026 2.10604 A12 1.69878 0.00000 0.00000 -0.00021 -0.00021 1.69857 A13 2.02380 0.00000 0.00000 -0.00011 -0.00011 2.02370 A14 1.73594 0.00000 0.00000 0.00023 0.00023 1.73617 A15 1.64434 0.00000 0.00000 -0.00038 -0.00038 1.64396 A16 2.06889 0.00000 0.00000 0.00004 0.00004 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09675 0.00000 0.00000 -0.00006 -0.00006 2.09669 A19 1.88609 0.00000 0.00000 -0.00012 -0.00012 1.88597 A20 1.92265 0.00000 0.00000 0.00009 0.00009 1.92274 A21 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A22 1.83819 0.00000 0.00000 0.00005 0.00005 1.83824 A23 1.90561 0.00000 0.00000 0.00000 0.00000 1.90561 A24 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A25 1.96918 0.00000 0.00000 0.00000 -0.00001 1.96917 A26 1.88582 0.00000 0.00000 0.00014 0.00014 1.88596 A27 1.92288 0.00000 0.00000 -0.00013 -0.00013 1.92275 A28 1.90556 0.00000 0.00000 0.00006 0.00006 1.90562 A29 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A30 1.83832 0.00000 0.00000 -0.00007 -0.00007 1.83825 A31 1.86856 0.00000 0.00000 -0.00014 -0.00014 1.86842 A32 1.54622 0.00001 0.00000 -0.00027 -0.00027 1.54595 A33 1.78468 -0.00001 0.00000 0.00022 0.00022 1.78490 A34 2.22084 0.00000 0.00000 0.00006 0.00006 2.22090 A35 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A36 2.03255 0.00000 0.00000 0.00008 0.00008 2.03263 A37 1.92997 0.00000 0.00000 0.00007 0.00007 1.93004 A38 1.91806 -0.00002 0.00000 -0.00009 -0.00009 1.91797 A39 1.91791 0.00002 0.00000 0.00004 0.00004 1.91796 A40 1.91206 0.00001 0.00000 0.00012 0.00012 1.91218 A41 1.91231 -0.00001 0.00000 -0.00010 -0.00010 1.91221 A42 1.87264 0.00000 0.00000 -0.00004 -0.00004 1.87259 A43 1.86821 0.00000 0.00000 0.00013 0.00013 1.86834 A44 1.54560 0.00000 0.00000 0.00035 0.00035 1.54594 A45 1.78531 0.00000 0.00000 -0.00039 -0.00039 1.78492 A46 2.22102 0.00000 0.00000 -0.00009 -0.00009 2.22093 A47 1.90160 0.00000 0.00000 -0.00004 -0.00004 1.90156 A48 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A49 1.84721 0.00002 0.00000 -0.00002 -0.00002 1.84719 A50 1.84739 -0.00003 0.00000 -0.00018 -0.00018 1.84721 D1 2.98711 0.00000 0.00000 0.00009 0.00009 2.98721 D2 -0.58070 0.00000 0.00000 -0.00026 -0.00026 -0.58096 D3 1.15202 0.00000 0.00000 0.00025 0.00025 1.15228 D4 0.09500 0.00000 0.00000 0.00013 0.00013 0.09513 D5 2.81037 0.00000 0.00000 -0.00022 -0.00022 2.81015 D6 -1.74009 0.00000 0.00000 0.00029 0.00029 -1.73980 D7 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D8 -2.89267 0.00000 0.00000 -0.00032 -0.00032 -2.89299 D9 2.89345 0.00000 0.00000 -0.00044 -0.00044 2.89302 D10 0.00038 0.00000 0.00000 -0.00035 -0.00035 0.00003 D11 -1.55988 0.00000 0.00000 0.00174 0.00174 -1.55813 D12 2.72368 0.00000 0.00000 0.00170 0.00170 2.72538 D13 0.54876 0.00000 0.00000 0.00166 0.00166 0.55041 D14 1.16789 0.00000 0.00000 0.00139 0.00139 1.16928 D15 -0.83174 0.00000 0.00000 0.00135 0.00135 -0.83039 D16 -3.00666 0.00000 0.00000 0.00130 0.00130 -3.00536 D17 2.95985 0.00000 0.00000 0.00134 0.00134 2.96119 D18 0.96023 0.00000 0.00000 0.00129 0.00129 0.96152 D19 -1.21470 0.00000 0.00000 0.00125 0.00125 -1.21345 D20 -0.99737 0.00000 0.00000 0.00085 0.00085 -0.99652 D21 3.03907 0.00000 0.00000 0.00078 0.00078 3.03985 D22 1.00077 0.00000 0.00000 0.00068 0.00068 1.00146 D23 -3.11155 0.00000 0.00000 0.00086 0.00086 -3.11069 D24 0.92489 0.00000 0.00000 0.00079 0.00079 0.92569 D25 -1.11340 0.00000 0.00000 0.00069 0.00069 -1.11271 D26 1.12630 0.00000 0.00000 0.00073 0.00073 1.12703 D27 -1.12045 0.00000 0.00000 0.00067 0.00067 -1.11977 D28 3.12444 0.00000 0.00000 0.00057 0.00057 3.12501 D29 -2.98728 0.00000 0.00000 0.00008 0.00008 -2.98721 D30 -0.09516 0.00000 0.00000 0.00000 0.00000 -0.09516 D31 0.58131 0.00000 0.00000 -0.00029 -0.00029 0.58102 D32 -2.80975 0.00000 0.00000 -0.00037 -0.00037 -2.81012 D33 -1.15259 0.00000 0.00000 0.00023 0.00023 -1.15236 D34 1.73953 0.00000 0.00000 0.00015 0.00015 1.73968 D35 -0.55228 0.00000 0.00000 0.00169 0.00169 -0.55059 D36 1.55611 0.00000 0.00000 0.00185 0.00185 1.55796 D37 -2.72733 0.00000 0.00000 0.00178 0.00178 -2.72555 D38 3.00394 0.00000 0.00000 0.00131 0.00131 3.00525 D39 -1.17086 0.00000 0.00000 0.00147 0.00147 -1.16939 D40 0.82889 0.00000 0.00000 0.00140 0.00140 0.83029 D41 1.21216 0.00000 0.00000 0.00126 0.00126 1.21342 D42 -2.96264 0.00000 0.00000 0.00143 0.00143 -2.96122 D43 -0.96289 0.00000 0.00000 0.00135 0.00135 -0.96154 D44 0.99559 0.00000 0.00000 0.00087 0.00087 0.99646 D45 -3.04073 0.00000 0.00000 0.00080 0.00080 -3.03993 D46 -1.00238 0.00000 0.00000 0.00084 0.00084 -1.00154 D47 3.10974 0.00000 0.00000 0.00087 0.00087 3.11061 D48 -0.92658 0.00000 0.00000 0.00080 0.00080 -0.92578 D49 1.11177 0.00000 0.00000 0.00084 0.00084 1.11262 D50 -1.12781 0.00000 0.00000 0.00072 0.00072 -1.12710 D51 1.11905 0.00000 0.00000 0.00065 0.00065 1.11970 D52 -3.12579 0.00000 0.00000 0.00069 0.00069 -3.12510 D53 0.00230 0.00000 0.00000 -0.00220 -0.00220 0.00011 D54 -2.09478 0.00000 0.00000 -0.00241 -0.00241 -2.09719 D55 2.16980 0.00000 0.00000 -0.00236 -0.00236 2.16744 D56 2.09977 0.00000 0.00000 -0.00235 -0.00235 2.09741 D57 0.00268 0.00000 0.00000 -0.00257 -0.00257 0.00011 D58 -2.01592 0.00000 0.00000 -0.00252 -0.00252 -2.01844 D59 -2.16493 0.00000 0.00000 -0.00230 -0.00230 -2.16723 D60 2.02117 0.00000 0.00000 -0.00251 -0.00251 2.01866 D61 0.00257 0.00000 0.00000 -0.00246 -0.00246 0.00011 D62 0.00103 0.00000 0.00000 -0.00099 -0.00099 0.00004 D63 1.77319 0.00000 0.00000 -0.00046 -0.00046 1.77273 D64 -1.91739 0.00001 0.00000 -0.00059 -0.00059 -1.91798 D65 -1.77217 -0.00001 0.00000 -0.00054 -0.00054 -1.77271 D66 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D67 2.59259 0.00000 0.00000 -0.00014 -0.00014 2.59245 D68 1.91889 -0.00001 0.00000 -0.00081 -0.00081 1.91808 D69 -2.59214 0.00000 0.00000 -0.00027 -0.00027 -2.59241 D70 0.00047 0.00000 0.00000 -0.00041 -0.00041 0.00006 D71 2.15999 -0.00001 0.00000 0.00075 0.00075 2.16074 D72 0.18637 0.00000 0.00000 0.00080 0.00080 0.18718 D73 -2.47231 0.00000 0.00000 0.00057 0.00057 -2.47174 D74 -1.78388 0.00000 0.00000 0.00072 0.00072 -1.78316 D75 2.37551 0.00000 0.00000 0.00062 0.00062 2.37613 D76 0.30084 0.00000 0.00000 0.00070 0.00070 0.30154 D77 1.78424 -0.00001 0.00000 -0.00103 -0.00103 1.78320 D78 -2.37509 0.00000 0.00000 -0.00099 -0.00099 -2.37608 D79 -0.30058 0.00000 0.00000 -0.00093 -0.00093 -0.30151 D80 -2.16060 0.00000 0.00000 -0.00015 -0.00015 -2.16074 D81 -0.18707 0.00000 0.00000 -0.00019 -0.00019 -0.18726 D82 2.47209 0.00000 0.00000 -0.00036 -0.00036 2.47173 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004365 0.001800 NO RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-5.905502D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784846 -0.706818 1.528853 2 6 0 -1.107518 -1.366855 0.357412 3 6 0 -1.108032 1.365931 0.359039 4 6 0 -0.785111 0.704622 1.529699 5 1 0 -0.317860 -1.246846 2.348628 6 1 0 -0.969889 -2.445738 0.304205 7 1 0 -0.970808 2.444928 0.307122 8 1 0 -0.318303 1.243843 2.350107 9 6 0 -2.115542 -0.778907 -0.608147 10 1 0 -3.112719 -1.140348 -0.321455 11 1 0 -1.944357 -1.171175 -1.619647 12 6 0 -2.115896 0.778753 -0.607159 13 1 0 -3.113203 1.139383 -0.319898 14 1 0 -1.944997 1.172371 -1.618182 15 6 0 0.716243 0.692467 -0.870960 16 6 0 2.578893 0.000662 0.172974 17 6 0 0.716641 -0.690922 -0.871819 18 1 0 0.387858 1.347406 -1.666353 19 1 0 3.467559 0.001303 -0.482968 20 1 0 2.877543 0.000106 1.224972 21 1 0 0.388623 -1.345087 -1.667998 22 8 0 1.780853 -1.143450 -0.095457 23 8 0 1.780244 1.144635 -0.094096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401916 2.732786 0.000000 4 C 1.411440 2.401920 1.382769 0.000000 5 H 1.087078 2.145438 3.377786 2.167302 0.000000 6 H 2.134911 1.088926 3.814565 3.385372 2.458079 7 H 3.385367 3.814565 1.088926 2.134911 4.268874 8 H 2.167302 3.377786 2.145443 1.087078 2.490690 9 C 2.518475 1.514629 2.559464 2.922549 3.491869 10 H 3.005092 2.129083 3.280743 3.499778 3.866771 11 H 3.387202 2.155772 3.324387 3.844586 4.289338 12 C 2.922527 2.559464 1.514631 2.518461 4.009073 13 H 3.499655 3.280663 2.129082 3.005002 4.541923 14 H 3.844623 3.324456 2.155778 3.387223 4.922984 15 C 3.157589 3.012608 2.300963 2.831497 3.898212 16 C 3.695088 3.936210 3.935987 3.694967 3.831570 17 C 2.831597 2.301184 3.012489 3.157545 3.427904 18 H 3.975476 3.701214 2.517984 3.464646 4.832003 19 H 4.757290 4.848651 4.848424 4.757172 4.889295 20 H 3.742349 4.301389 4.301177 3.742223 3.609445 21 H 3.464718 2.518174 3.701145 3.975453 4.079468 22 O 3.067873 2.932181 3.853468 3.555373 3.223172 23 O 3.555492 3.853648 2.931968 3.067794 4.011000 6 7 8 9 10 6 H 0.000000 7 H 4.890667 0.000000 8 H 4.268874 2.458080 0.000000 9 C 2.218836 3.541362 4.009096 0.000000 10 H 2.585964 4.223398 4.542066 1.098724 0.000000 11 H 2.505055 4.211465 4.922937 1.098321 1.746803 12 C 3.541364 2.218845 3.491858 1.557660 2.181337 13 H 4.223315 2.586012 3.866692 2.181341 2.279731 14 H 4.211545 2.505043 4.289354 2.203801 2.897196 15 C 3.751317 2.702802 3.427766 3.202033 4.280434 16 C 4.312302 4.311938 3.831338 4.822406 5.825874 17 C 2.703108 3.751126 3.898107 2.845791 3.894725 18 H 4.484920 2.635362 4.079379 3.450799 4.500190 19 H 5.128216 5.127830 4.889066 5.638742 6.680532 20 H 4.651096 4.650743 3.609188 5.375693 6.290890 21 H 2.635635 4.484793 4.831922 2.777533 3.756926 22 O 3.069571 4.539843 4.010787 3.946852 4.898789 23 O 4.540115 3.069206 3.223021 4.375089 5.404990 11 12 13 14 15 11 H 0.000000 12 C 2.203810 0.000000 13 H 2.897279 1.098723 0.000000 14 H 2.343547 1.098320 1.746806 0.000000 15 C 3.333540 2.845707 3.894620 2.805503 0.000000 16 C 5.004646 4.822352 5.825768 5.004671 2.244518 17 C 2.805494 3.202071 4.280460 3.333652 1.383390 18 H 3.432879 2.777417 3.756813 2.339909 1.081402 19 H 5.652926 5.638690 6.680437 5.652953 2.863212 20 H 5.719656 5.375633 6.290756 5.719669 3.089257 21 H 2.339953 3.450898 4.500306 3.433054 2.212291 22 O 4.025061 4.375084 5.404950 4.643671 2.259512 23 O 4.643590 3.946772 4.898656 4.025050 1.392865 16 17 18 19 20 16 C 0.000000 17 C 2.244519 0.000000 18 H 3.161879 2.212276 0.000000 19 H 1.104530 2.863203 3.563277 0.000000 20 H 1.093568 3.089263 4.046418 1.806981 0.000000 21 H 3.161883 1.081401 2.692493 3.563272 4.046423 22 O 1.420534 1.392863 3.257685 2.074994 2.062518 23 O 1.420507 2.259508 2.109940 2.074960 2.062510 21 22 23 21 H 0.000000 22 O 2.109940 0.000000 23 O 3.257682 2.288086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.813884 -0.705839 1.466715 2 6 0 -1.103018 -1.366412 0.286849 3 6 0 -1.102760 1.366374 0.287018 4 6 0 -0.813750 0.705602 1.466808 5 1 0 -0.370767 -1.245560 2.299834 6 1 0 -0.964243 -2.445363 0.238181 7 1 0 -0.963780 2.445304 0.238488 8 1 0 -0.370506 1.245130 2.299984 9 6 0 -2.082754 -0.778696 -0.707538 10 1 0 -3.087853 -1.139700 -0.449377 11 1 0 -1.882742 -1.171556 -1.713504 12 6 0 -2.082670 0.778964 -0.707383 13 1 0 -3.087698 1.140032 -0.449039 14 1 0 -1.882723 1.171991 -1.713295 15 6 0 0.755845 0.691731 -0.889790 16 6 0 2.587576 -0.000043 0.207510 17 6 0 0.755853 -0.691658 -0.889907 18 1 0 0.450607 1.346337 -1.694621 19 1 0 3.494692 -0.000006 -0.422671 20 1 0 2.855926 -0.000119 1.267642 21 1 0 0.450613 -1.346157 -1.694822 22 8 0 1.797222 -1.144072 -0.083098 23 8 0 1.797259 1.144013 -0.082963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534206 0.9990157 0.9273993 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1412851351 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000238 -0.000001 -0.000062 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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(RB3LYP) = -500.490586541 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0093 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 0.000001131 0.000000030 -0.000001570 2 6 -0.000003217 -0.000000949 0.000002820 3 6 -0.000002246 0.000002024 0.000002516 4 6 0.000000730 -0.000000097 0.000001206 5 1 0.000000571 0.000000377 -0.000000800 6 1 -0.000000096 -0.000000199 0.000000145 7 1 -0.000002818 0.000000521 0.000001021 8 1 -0.000000164 -0.000000494 -0.000000581 9 6 0.000001719 -0.000001087 -0.000001669 10 1 0.000000294 -0.000000948 -0.000001934 11 1 0.000001216 0.000000635 -0.000001050 12 6 0.000001230 0.000000960 -0.000001978 13 1 0.000000649 0.000000695 -0.000001811 14 1 0.000001487 0.000000041 -0.000001226 15 6 0.000002800 0.000000681 -0.000003810 16 6 -0.000002944 -0.000007379 0.000006367 17 6 0.000005874 -0.000004698 -0.000000771 18 1 0.000002965 -0.000001067 -0.000001832 19 1 -0.000002183 -0.000002256 0.000001066 20 1 0.000000127 0.000000107 0.000002947 21 1 -0.000000062 0.000000673 0.000000122 22 8 -0.000001425 0.000005167 -0.000000988 23 8 -0.000005639 0.000007264 0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007379 RMS 0.000002452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006141 RMS 0.000001553 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 5 6 7 8 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03809 0.00052 0.00203 0.00350 0.00546 Eigenvalues --- 0.01342 0.01462 0.01495 0.01620 0.02322 Eigenvalues --- 0.02415 0.02543 0.02787 0.03151 0.03528 Eigenvalues --- 0.03641 0.04084 0.04358 0.04707 0.05094 Eigenvalues --- 0.05205 0.05461 0.06336 0.07234 0.07456 Eigenvalues --- 0.07514 0.07963 0.08546 0.09076 0.09604 Eigenvalues --- 0.10296 0.10456 0.10672 0.11281 0.11813 Eigenvalues --- 0.11870 0.12683 0.14572 0.18653 0.18927 Eigenvalues --- 0.24253 0.25474 0.25837 0.25895 0.28659 Eigenvalues --- 0.29501 0.29895 0.30415 0.31516 0.31893 Eigenvalues --- 0.31920 0.32805 0.34012 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37877 0.38795 0.39260 Eigenvalues --- 0.41549 0.41582 0.43864 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.57498 0.55289 0.17740 -0.16895 -0.15512 D82 R17 D65 D31 D2 1 0.14621 -0.12236 0.11881 -0.11788 0.11342 RFO step: Lambda0=1.861427887D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R5 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R6 4.34861 0.00000 0.00000 -0.00026 -0.00026 4.34834 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R10 4.34819 0.00000 0.00000 0.00015 0.00015 4.34834 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R19 2.63213 0.00000 0.00000 0.00000 0.00000 2.63213 R20 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.68442 0.00000 0.00000 -0.00004 -0.00004 2.68438 R23 2.68437 0.00001 0.00000 0.00003 0.00003 2.68440 R24 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R25 2.63213 -0.00001 0.00000 0.00000 0.00000 2.63213 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A5 2.10607 0.00000 0.00000 0.00001 0.00001 2.10607 A6 1.69849 0.00000 0.00000 -0.00001 -0.00001 1.69849 A7 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A8 1.73628 0.00000 0.00000 -0.00001 -0.00001 1.73628 A9 1.64388 0.00000 0.00000 0.00006 0.00006 1.64393 A10 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A11 2.10604 0.00000 0.00000 0.00002 0.00002 2.10606 A12 1.69857 0.00000 0.00000 -0.00007 -0.00007 1.69850 A13 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A14 1.73617 0.00000 0.00000 0.00006 0.00006 1.73623 A15 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A16 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09669 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A20 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A24 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A27 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A28 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A30 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A32 1.54595 0.00000 0.00000 0.00007 0.00007 1.54602 A33 1.78490 0.00000 0.00000 -0.00008 -0.00008 1.78482 A34 2.22090 0.00000 0.00000 0.00000 0.00000 2.22090 A35 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A36 2.03263 0.00000 0.00000 0.00002 0.00002 2.03265 A37 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A38 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A39 1.91796 0.00000 0.00000 0.00000 0.00000 1.91795 A40 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A41 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A42 1.87259 0.00000 0.00000 0.00000 0.00000 1.87259 A43 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A44 1.54594 0.00000 0.00000 0.00009 0.00009 1.54603 A45 1.78492 0.00000 0.00000 -0.00006 -0.00006 1.78486 A46 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A47 1.90156 0.00000 0.00000 -0.00002 -0.00002 1.90154 A48 2.03264 0.00000 0.00000 0.00001 0.00001 2.03265 A49 1.84719 0.00000 0.00000 0.00001 0.00001 1.84720 A50 1.84721 0.00000 0.00000 -0.00002 -0.00002 1.84719 D1 2.98721 0.00000 0.00000 0.00003 0.00003 2.98724 D2 -0.58096 0.00000 0.00000 -0.00002 -0.00002 -0.58097 D3 1.15228 0.00000 0.00000 0.00005 0.00005 1.15232 D4 0.09513 0.00000 0.00000 0.00008 0.00008 0.09521 D5 2.81015 0.00000 0.00000 0.00003 0.00003 2.81019 D6 -1.73980 0.00000 0.00000 0.00010 0.00010 -1.73970 D7 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D8 -2.89299 0.00000 0.00000 0.00003 0.00003 -2.89296 D9 2.89302 0.00000 0.00000 -0.00001 -0.00001 2.89301 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 -1.55813 0.00000 0.00000 0.00000 0.00000 -1.55814 D12 2.72538 0.00000 0.00000 -0.00001 -0.00001 2.72538 D13 0.55041 0.00000 0.00000 0.00001 0.00001 0.55043 D14 1.16928 0.00000 0.00000 -0.00005 -0.00005 1.16922 D15 -0.83039 0.00000 0.00000 -0.00006 -0.00006 -0.83045 D16 -3.00536 0.00000 0.00000 -0.00004 -0.00004 -3.00540 D17 2.96119 0.00000 0.00000 -0.00003 -0.00003 2.96116 D18 0.96152 0.00000 0.00000 -0.00003 -0.00003 0.96149 D19 -1.21345 0.00000 0.00000 -0.00002 -0.00002 -1.21347 D20 -0.99652 0.00000 0.00000 -0.00005 -0.00005 -0.99658 D21 3.03985 0.00000 0.00000 -0.00005 -0.00005 3.03980 D22 1.00146 0.00000 0.00000 -0.00008 -0.00008 1.00138 D23 -3.11069 0.00000 0.00000 -0.00003 -0.00003 -3.11073 D24 0.92569 0.00000 0.00000 -0.00003 -0.00003 0.92565 D25 -1.11271 0.00000 0.00000 -0.00006 -0.00006 -1.11277 D26 1.12703 0.00000 0.00000 -0.00004 -0.00004 1.12699 D27 -1.11977 0.00000 0.00000 -0.00004 -0.00004 -1.11981 D28 3.12501 0.00000 0.00000 -0.00007 -0.00007 3.12495 D29 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98723 D30 -0.09516 0.00000 0.00000 -0.00001 -0.00001 -0.09517 D31 0.58102 0.00000 0.00000 -0.00007 -0.00007 0.58095 D32 -2.81012 0.00000 0.00000 -0.00005 -0.00005 -2.81018 D33 -1.15236 0.00000 0.00000 0.00000 0.00000 -1.15236 D34 1.73968 0.00000 0.00000 0.00001 0.00001 1.73970 D35 -0.55059 0.00000 0.00000 0.00006 0.00006 -0.55053 D36 1.55796 0.00000 0.00000 0.00007 0.00007 1.55803 D37 -2.72555 0.00000 0.00000 0.00007 0.00007 -2.72548 D38 3.00525 0.00000 0.00000 0.00002 0.00002 3.00527 D39 -1.16939 0.00000 0.00000 0.00004 0.00004 -1.16935 D40 0.83029 0.00000 0.00000 0.00003 0.00003 0.83032 D41 1.21342 0.00000 0.00000 -0.00004 -0.00004 1.21338 D42 -2.96122 0.00000 0.00000 -0.00002 -0.00002 -2.96124 D43 -0.96154 0.00000 0.00000 -0.00002 -0.00002 -0.96157 D44 0.99646 0.00000 0.00000 -0.00002 -0.00002 0.99644 D45 -3.03993 0.00000 0.00000 0.00000 0.00000 -3.03993 D46 -1.00154 0.00000 0.00000 0.00002 0.00002 -1.00152 D47 3.11061 0.00000 0.00000 -0.00003 -0.00003 3.11059 D48 -0.92578 0.00000 0.00000 -0.00001 -0.00001 -0.92579 D49 1.11262 0.00000 0.00000 0.00002 0.00002 1.11263 D50 -1.12710 0.00000 0.00000 -0.00003 -0.00003 -1.12713 D51 1.11970 0.00000 0.00000 -0.00001 -0.00001 1.11969 D52 -3.12510 0.00000 0.00000 0.00002 0.00002 -3.12508 D53 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D54 -2.09719 0.00000 0.00000 -0.00005 -0.00005 -2.09724 D55 2.16744 0.00000 0.00000 -0.00005 -0.00005 2.16740 D56 2.09741 0.00000 0.00000 -0.00002 -0.00002 2.09740 D57 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D58 -2.01844 0.00000 0.00000 -0.00003 -0.00003 -2.01847 D59 -2.16723 0.00000 0.00000 -0.00001 -0.00001 -2.16724 D60 2.01866 0.00000 0.00000 -0.00003 -0.00003 2.01863 D61 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D62 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D63 1.77273 0.00000 0.00000 0.00017 0.00017 1.77291 D64 -1.91798 0.00000 0.00000 0.00009 0.00009 -1.91789 D65 -1.77271 0.00000 0.00000 -0.00002 -0.00002 -1.77273 D66 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00009 D67 2.59245 0.00000 0.00000 0.00004 0.00004 2.59249 D68 1.91808 0.00000 0.00000 -0.00007 -0.00007 1.91801 D69 -2.59241 0.00000 0.00000 0.00006 0.00006 -2.59235 D70 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D71 2.16074 0.00000 0.00000 -0.00004 -0.00004 2.16070 D72 0.18718 0.00000 0.00000 0.00004 0.00004 0.18722 D73 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 D74 -1.78316 0.00000 0.00000 0.00006 0.00006 -1.78310 D75 2.37613 0.00000 0.00000 0.00005 0.00005 2.37618 D76 0.30154 0.00000 0.00000 0.00005 0.00005 0.30159 D77 1.78320 0.00000 0.00000 -0.00008 -0.00008 1.78312 D78 -2.37608 0.00000 0.00000 -0.00007 -0.00007 -2.37615 D79 -0.30151 0.00000 0.00000 -0.00006 -0.00006 -0.30156 D80 -2.16074 0.00000 0.00000 -0.00004 -0.00004 -2.16078 D81 -0.18726 0.00000 0.00000 -0.00002 -0.00002 -0.18729 D82 2.47173 0.00000 0.00000 -0.00011 -0.00011 2.47162 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.521593D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,17) 2.3012 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R10 R(3,15) 2.301 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0871 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1045 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0936 -DE/DX = 0.0 ! ! R22 R(16,22) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4205 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5415 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1311 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.0014 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.6688 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3165 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.9487 -DE/DX = 0.0 ! ! A8 A(6,2,17) 99.4817 -DE/DX = 0.0 ! ! A9 A(9,2,17) 94.1871 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.0009 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.6673 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3211 -DE/DX = 0.0 ! ! A13 A(7,3,12) 115.9493 -DE/DX = 0.0 ! ! A14 A(7,3,15) 99.4753 -DE/DX = 0.0 ! ! A15 A(12,3,15) 94.192 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5409 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.1313 -DE/DX = 0.0 ! ! A19 A(2,9,10) 108.0578 -DE/DX = 0.0 ! ! A20 A(2,9,11) 110.1651 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3236 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1834 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9635 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8254 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0576 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.1655 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1837 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9628 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3239 -DE/DX = 0.0 ! ! A31 A(3,15,17) 107.0525 -DE/DX = 0.0 ! ! A32 A(3,15,18) 88.5766 -DE/DX = 0.0 ! ! A33 A(3,15,23) 102.2674 -DE/DX = 0.0 ! ! A34 A(17,15,18) 127.2482 -DE/DX = 0.0 ! ! A35 A(17,15,23) 108.9509 -DE/DX = 0.0 ! ! A36 A(18,15,23) 116.4612 -DE/DX = 0.0 ! ! A37 A(19,16,20) 110.5832 -DE/DX = 0.0 ! ! A38 A(19,16,22) 109.8917 -DE/DX = 0.0 ! ! A39 A(19,16,23) 109.8908 -DE/DX = 0.0 ! ! A40 A(20,16,22) 109.5601 -DE/DX = 0.0 ! ! A41 A(20,16,23) 109.5613 -DE/DX = 0.0 ! ! A42 A(22,16,23) 107.2918 -DE/DX = 0.0 ! ! A43 A(2,17,15) 107.048 -DE/DX = 0.0 ! ! A44 A(2,17,21) 88.576 -DE/DX = 0.0 ! ! A45 A(2,17,22) 102.2684 -DE/DX = 0.0 ! ! A46 A(15,17,21) 127.2499 -DE/DX = 0.0 ! ! A47 A(15,17,22) 108.9513 -DE/DX = 0.0 ! ! A48 A(21,17,22) 116.4615 -DE/DX = 0.0 ! ! A49 A(16,22,17) 105.8363 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8375 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 171.1543 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -33.2864 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.0206 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 5.4506 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 161.0099 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.683 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -165.756 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7577 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0017 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -89.2744 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 156.153 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) 31.5364 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 66.9946 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -47.5779 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -172.1945 -DE/DX = 0.0 ! ! D17 D(17,2,9,10) 169.6636 -DE/DX = 0.0 ! ! D18 D(17,2,9,11) 55.0911 -DE/DX = 0.0 ! ! D19 D(17,2,9,12) -69.5255 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0966 -DE/DX = 0.0 ! ! D21 D(1,2,17,21) 174.1709 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) 57.3793 -DE/DX = 0.0 ! ! D23 D(6,2,17,15) -178.2295 -DE/DX = 0.0 ! ! D24 D(6,2,17,21) 53.038 -DE/DX = 0.0 ! ! D25 D(6,2,17,22) -63.7535 -DE/DX = 0.0 ! ! D26 D(9,2,17,15) 64.5742 -DE/DX = 0.0 ! ! D27 D(9,2,17,21) -64.1583 -DE/DX = 0.0 ! ! D28 D(9,2,17,22) 179.0502 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -171.1543 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -5.4524 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) 33.2898 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) -161.0083 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0255 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) 99.6764 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) -31.5464 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 89.2646 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -156.1624 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) 172.188 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -67.001 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 47.572 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) 69.5237 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) -169.6653 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) -55.0923 -DE/DX = 0.0 ! ! D44 D(4,3,15,17) 57.0929 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) -174.1753 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) -57.384 -DE/DX = 0.0 ! ! D47 D(7,3,15,17) 178.225 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) -53.0431 -DE/DX = 0.0 ! ! D49 D(7,3,15,23) 63.7481 -DE/DX = 0.0 ! ! D50 D(12,3,15,17) -64.578 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) 64.1538 -DE/DX = 0.0 ! ! D52 D(12,3,15,23) -179.0549 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.0062 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -120.1603 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 124.1853 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.1729 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0064 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.648 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -124.173 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.6605 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0061 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0025 -DE/DX = 0.0 ! ! D63 D(3,15,17,21) 101.5702 -DE/DX = 0.0 ! ! D64 D(3,15,17,22) -109.8921 -DE/DX = 0.0 ! ! D65 D(18,15,17,2) -101.569 -DE/DX = 0.0 ! ! D66 D(18,15,17,21) -0.0013 -DE/DX = 0.0 ! ! D67 D(18,15,17,22) 148.5365 -DE/DX = 0.0 ! ! D68 D(23,15,17,2) 109.8979 -DE/DX = 0.0 ! ! D69 D(23,15,17,21) -148.5344 -DE/DX = 0.0 ! ! D70 D(23,15,17,22) 0.0033 -DE/DX = 0.0 ! ! D71 D(3,15,23,16) 123.801 -DE/DX = 0.0 ! ! D72 D(17,15,23,16) 10.7245 -DE/DX = 0.0 ! ! D73 D(18,15,23,16) -141.6201 -DE/DX = 0.0 ! ! D74 D(19,16,22,17) -102.1676 -DE/DX = 0.0 ! ! D75 D(20,16,22,17) 136.142 -DE/DX = 0.0 ! ! D76 D(23,16,22,17) 17.277 -DE/DX = 0.0 ! ! D77 D(19,16,23,15) 102.1701 -DE/DX = 0.0 ! ! D78 D(20,16,23,15) -136.1393 -DE/DX = 0.0 ! ! D79 D(22,16,23,15) -17.2752 -DE/DX = 0.0 ! ! D80 D(2,17,22,16) -123.8016 -DE/DX = 0.0 ! ! D81 D(15,17,22,16) -10.7295 -DE/DX = 0.0 ! ! D82 D(21,17,22,16) 141.6196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784846 -0.706818 1.528853 2 6 0 -1.107518 -1.366855 0.357412 3 6 0 -1.108032 1.365931 0.359039 4 6 0 -0.785111 0.704622 1.529699 5 1 0 -0.317860 -1.246846 2.348628 6 1 0 -0.969889 -2.445738 0.304205 7 1 0 -0.970808 2.444928 0.307122 8 1 0 -0.318303 1.243843 2.350107 9 6 0 -2.115542 -0.778907 -0.608147 10 1 0 -3.112719 -1.140348 -0.321455 11 1 0 -1.944357 -1.171175 -1.619647 12 6 0 -2.115896 0.778753 -0.607159 13 1 0 -3.113203 1.139383 -0.319898 14 1 0 -1.944997 1.172371 -1.618182 15 6 0 0.716243 0.692467 -0.870960 16 6 0 2.578893 0.000662 0.172974 17 6 0 0.716641 -0.690922 -0.871819 18 1 0 0.387858 1.347406 -1.666353 19 1 0 3.467559 0.001303 -0.482968 20 1 0 2.877543 0.000106 1.224972 21 1 0 0.388623 -1.345087 -1.667998 22 8 0 1.780853 -1.143450 -0.095457 23 8 0 1.780244 1.144635 -0.094096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401916 2.732786 0.000000 4 C 1.411440 2.401920 1.382769 0.000000 5 H 1.087078 2.145438 3.377786 2.167302 0.000000 6 H 2.134911 1.088926 3.814565 3.385372 2.458079 7 H 3.385367 3.814565 1.088926 2.134911 4.268874 8 H 2.167302 3.377786 2.145443 1.087078 2.490690 9 C 2.518475 1.514629 2.559464 2.922549 3.491869 10 H 3.005092 2.129083 3.280743 3.499778 3.866771 11 H 3.387202 2.155772 3.324387 3.844586 4.289338 12 C 2.922527 2.559464 1.514631 2.518461 4.009073 13 H 3.499655 3.280663 2.129082 3.005002 4.541923 14 H 3.844623 3.324456 2.155778 3.387223 4.922984 15 C 3.157589 3.012608 2.300963 2.831497 3.898212 16 C 3.695088 3.936210 3.935987 3.694967 3.831570 17 C 2.831597 2.301184 3.012489 3.157545 3.427904 18 H 3.975476 3.701214 2.517984 3.464646 4.832003 19 H 4.757290 4.848651 4.848424 4.757172 4.889295 20 H 3.742349 4.301389 4.301177 3.742223 3.609445 21 H 3.464718 2.518174 3.701145 3.975453 4.079468 22 O 3.067873 2.932181 3.853468 3.555373 3.223172 23 O 3.555492 3.853648 2.931968 3.067794 4.011000 6 7 8 9 10 6 H 0.000000 7 H 4.890667 0.000000 8 H 4.268874 2.458080 0.000000 9 C 2.218836 3.541362 4.009096 0.000000 10 H 2.585964 4.223398 4.542066 1.098724 0.000000 11 H 2.505055 4.211465 4.922937 1.098321 1.746803 12 C 3.541364 2.218845 3.491858 1.557660 2.181337 13 H 4.223315 2.586012 3.866692 2.181341 2.279731 14 H 4.211545 2.505043 4.289354 2.203801 2.897196 15 C 3.751317 2.702802 3.427766 3.202033 4.280434 16 C 4.312302 4.311938 3.831338 4.822406 5.825874 17 C 2.703108 3.751126 3.898107 2.845791 3.894725 18 H 4.484920 2.635362 4.079379 3.450799 4.500190 19 H 5.128216 5.127830 4.889066 5.638742 6.680532 20 H 4.651096 4.650743 3.609188 5.375693 6.290890 21 H 2.635635 4.484793 4.831922 2.777533 3.756926 22 O 3.069571 4.539843 4.010787 3.946852 4.898789 23 O 4.540115 3.069206 3.223021 4.375089 5.404990 11 12 13 14 15 11 H 0.000000 12 C 2.203810 0.000000 13 H 2.897279 1.098723 0.000000 14 H 2.343547 1.098320 1.746806 0.000000 15 C 3.333540 2.845707 3.894620 2.805503 0.000000 16 C 5.004646 4.822352 5.825768 5.004671 2.244518 17 C 2.805494 3.202071 4.280460 3.333652 1.383390 18 H 3.432879 2.777417 3.756813 2.339909 1.081402 19 H 5.652926 5.638690 6.680437 5.652953 2.863212 20 H 5.719656 5.375633 6.290756 5.719669 3.089257 21 H 2.339953 3.450898 4.500306 3.433054 2.212291 22 O 4.025061 4.375084 5.404950 4.643671 2.259512 23 O 4.643590 3.946772 4.898656 4.025050 1.392865 16 17 18 19 20 16 C 0.000000 17 C 2.244519 0.000000 18 H 3.161879 2.212276 0.000000 19 H 1.104530 2.863203 3.563277 0.000000 20 H 1.093568 3.089263 4.046418 1.806981 0.000000 21 H 3.161883 1.081401 2.692493 3.563272 4.046423 22 O 1.420534 1.392863 3.257685 2.074994 2.062518 23 O 1.420507 2.259508 2.109940 2.074960 2.062510 21 22 23 21 H 0.000000 22 O 2.109940 0.000000 23 O 3.257682 2.288086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.813884 -0.705839 1.466715 2 6 0 -1.103018 -1.366412 0.286849 3 6 0 -1.102760 1.366374 0.287018 4 6 0 -0.813750 0.705602 1.466808 5 1 0 -0.370767 -1.245560 2.299834 6 1 0 -0.964243 -2.445363 0.238181 7 1 0 -0.963780 2.445304 0.238488 8 1 0 -0.370506 1.245130 2.299984 9 6 0 -2.082754 -0.778696 -0.707538 10 1 0 -3.087853 -1.139700 -0.449377 11 1 0 -1.882742 -1.171556 -1.713504 12 6 0 -2.082670 0.778964 -0.707383 13 1 0 -3.087698 1.140032 -0.449039 14 1 0 -1.882723 1.171991 -1.713295 15 6 0 0.755845 0.691731 -0.889790 16 6 0 2.587576 -0.000043 0.207510 17 6 0 0.755853 -0.691658 -0.889907 18 1 0 0.450607 1.346337 -1.694621 19 1 0 3.494692 -0.000006 -0.422671 20 1 0 2.855926 -0.000119 1.267642 21 1 0 0.450613 -1.346157 -1.694822 22 8 0 1.797222 -1.144072 -0.083098 23 8 0 1.797259 1.144013 -0.082963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534206 0.9990157 0.9273993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73816 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98561 1.01134 Alpha virt. eigenvalues -- 1.05341 1.07612 1.12041 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19960 1.20299 1.25152 1.28993 Alpha virt. eigenvalues -- 1.31431 1.32931 1.39992 1.41506 1.44140 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56387 1.58417 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73244 1.74686 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05926 2.07781 Alpha virt. eigenvalues -- 2.09877 2.11355 2.18122 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27962 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55041 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80344 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01187 4.12431 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28836 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863715 0.567580 -0.040452 0.513829 0.366953 -0.038390 2 C 0.567580 4.996726 -0.023078 -0.040453 -0.049077 0.361728 3 C -0.040452 -0.023078 4.996771 0.567561 0.005863 0.000197 4 C 0.513829 -0.040453 0.567561 4.863757 -0.050070 0.007059 5 H 0.366953 -0.049077 0.005863 -0.050070 0.612036 -0.007911 6 H -0.038390 0.361728 0.000197 0.007059 -0.007911 0.610156 7 H 0.007059 0.000197 0.361727 -0.038390 -0.000146 -0.000003 8 H -0.050069 0.005863 -0.049077 0.366954 -0.007056 -0.000146 9 C -0.024798 0.371244 -0.035090 -0.030119 0.005622 -0.053193 10 H -0.005806 -0.034291 0.002206 0.001827 -0.000064 -0.000542 11 H 0.003489 -0.037708 0.001628 0.000899 -0.000185 -0.001211 12 C -0.030117 -0.035093 0.371232 -0.024796 -0.000116 0.005215 13 H 0.001828 0.002205 -0.034288 -0.005808 -0.000002 -0.000109 14 H 0.000899 0.001629 -0.037708 0.003490 0.000016 -0.000165 15 C -0.027131 -0.005093 0.108673 -0.014282 0.000247 0.000944 16 C 0.002092 0.001061 0.001062 0.002093 0.000109 -0.000074 17 C -0.014267 0.108656 -0.005097 -0.027138 0.000047 -0.008922 18 H 0.001155 0.001566 -0.025393 -0.000241 0.000012 -0.000045 19 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000000 20 H -0.000027 0.000223 0.000223 -0.000027 0.000087 0.000003 21 H -0.000242 -0.025382 0.001566 0.001155 -0.000105 0.000007 22 O 0.001626 -0.020432 -0.000063 0.002495 0.000454 0.000694 23 O 0.002492 -0.000063 -0.020442 0.001626 -0.000013 -0.000014 7 8 9 10 11 12 1 C 0.007059 -0.050069 -0.024798 -0.005806 0.003489 -0.030117 2 C 0.000197 0.005863 0.371244 -0.034291 -0.037708 -0.035093 3 C 0.361727 -0.049077 -0.035090 0.002206 0.001628 0.371232 4 C -0.038390 0.366954 -0.030119 0.001827 0.000899 -0.024796 5 H -0.000146 -0.007056 0.005622 -0.000064 -0.000185 -0.000116 6 H -0.000003 -0.000146 -0.053193 -0.000542 -0.001211 0.005215 7 H 0.610153 -0.007911 0.005215 -0.000109 -0.000165 -0.053191 8 H -0.007911 0.612033 -0.000116 -0.000002 0.000016 0.005622 9 C 0.005215 -0.000116 5.075084 0.368645 0.356908 0.329143 10 H -0.000109 -0.000002 0.368645 0.601472 -0.043450 -0.035156 11 H -0.000165 0.000016 0.356908 -0.043450 0.625247 -0.028743 12 C -0.053191 0.005622 0.329143 -0.035156 -0.028743 5.075099 13 H -0.000542 -0.000064 -0.035154 -0.010680 0.004711 0.368644 14 H -0.001212 -0.000185 -0.028744 0.004711 -0.011487 0.356909 15 C -0.008928 0.000047 -0.008675 0.000388 0.000463 -0.016336 16 C -0.000074 0.000109 0.000003 0.000000 -0.000011 0.000003 17 C 0.000945 0.000247 -0.016322 0.002106 -0.005289 -0.008677 18 H 0.000006 -0.000105 0.000177 0.000014 -0.000511 -0.002066 19 H 0.000000 0.000002 0.000003 0.000000 0.000001 0.000003 20 H 0.000003 0.000088 -0.000003 0.000000 -0.000001 -0.000003 21 H -0.000045 0.000012 -0.002066 -0.000275 0.007913 0.000178 22 O -0.000014 -0.000013 0.000366 -0.000024 0.000142 0.000172 23 O 0.000695 0.000455 0.000172 -0.000001 -0.000004 0.000367 13 14 15 16 17 18 1 C 0.001828 0.000899 -0.027131 0.002092 -0.014267 0.001155 2 C 0.002205 0.001629 -0.005093 0.001061 0.108656 0.001566 3 C -0.034288 -0.037708 0.108673 0.001062 -0.005097 -0.025393 4 C -0.005808 0.003490 -0.014282 0.002093 -0.027138 -0.000241 5 H -0.000002 0.000016 0.000247 0.000109 0.000047 0.000012 6 H -0.000109 -0.000165 0.000944 -0.000074 -0.008922 -0.000045 7 H -0.000542 -0.001212 -0.008928 -0.000074 0.000945 0.000006 8 H -0.000064 -0.000185 0.000047 0.000109 0.000247 -0.000105 9 C -0.035154 -0.028744 -0.008675 0.000003 -0.016322 0.000177 10 H -0.010680 0.004711 0.000388 0.000000 0.002106 0.000014 11 H 0.004711 -0.011487 0.000463 -0.000011 -0.005289 -0.000511 12 C 0.368644 0.356909 -0.016336 0.000003 -0.008677 -0.002066 13 H 0.601465 -0.043448 0.002106 0.000000 0.000388 -0.000275 14 H -0.043448 0.625244 -0.005288 -0.000011 0.000463 0.007914 15 C 0.002106 -0.005288 4.925821 -0.062516 0.511398 0.363410 16 C 0.000000 -0.000011 -0.062516 4.653399 -0.062513 0.005511 17 C 0.000388 0.000463 0.511398 -0.062513 4.925799 -0.045550 18 H -0.000275 0.007914 0.363410 0.005511 -0.045550 0.566954 19 H 0.000000 0.000001 0.005053 0.344921 0.005053 0.000721 20 H 0.000000 -0.000001 0.005086 0.370049 0.005086 -0.000316 21 H 0.000014 -0.000511 -0.045552 0.005511 0.363413 -0.000242 22 O -0.000001 -0.000004 -0.040897 0.265669 0.232655 0.002095 23 O -0.000024 0.000142 0.232653 0.265678 -0.040899 -0.034866 19 20 21 22 23 1 C 0.000173 -0.000027 -0.000242 0.001626 0.002492 2 C -0.000104 0.000223 -0.025382 -0.020432 -0.000063 3 C -0.000104 0.000223 0.001566 -0.000063 -0.020442 4 C 0.000173 -0.000027 0.001155 0.002495 0.001626 5 H 0.000002 0.000087 -0.000105 0.000454 -0.000013 6 H 0.000000 0.000003 0.000007 0.000694 -0.000014 7 H 0.000000 0.000003 -0.000045 -0.000014 0.000695 8 H 0.000002 0.000088 0.000012 -0.000013 0.000455 9 C 0.000003 -0.000003 -0.002066 0.000366 0.000172 10 H 0.000000 0.000000 -0.000275 -0.000024 -0.000001 11 H 0.000001 -0.000001 0.007913 0.000142 -0.000004 12 C 0.000003 -0.000003 0.000178 0.000172 0.000367 13 H 0.000000 0.000000 0.000014 -0.000001 -0.000024 14 H 0.000001 -0.000001 -0.000511 -0.000004 0.000142 15 C 0.005053 0.005086 -0.045552 -0.040897 0.232653 16 C 0.344921 0.370049 0.005511 0.265669 0.265678 17 C 0.005053 0.005086 0.363413 0.232655 -0.040899 18 H 0.000721 -0.000316 -0.000242 0.002095 -0.034866 19 H 0.685961 -0.067646 0.000721 -0.050470 -0.050475 20 H -0.067646 0.603067 -0.000316 -0.034079 -0.034080 21 H 0.000721 -0.000316 0.566945 -0.034867 0.002095 22 O -0.050470 -0.034079 -0.034867 8.198855 -0.046019 23 O -0.050475 -0.034080 0.002095 -0.046019 8.198867 Mulliken charges: 1 1 C -0.101592 2 C -0.147906 3 C -0.147917 4 C -0.101594 5 H 0.123298 6 H 0.124722 7 H 0.124729 8 H 0.123298 9 C -0.278301 10 H 0.149029 11 H 0.127346 12 C -0.278294 13 H 0.149031 14 H 0.127345 15 C 0.078408 16 C 0.207925 17 C 0.078420 18 H 0.160072 19 H 0.126013 20 H 0.152580 21 H 0.160071 22 O -0.478342 23 O -0.478340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023184 3 C -0.023188 4 C 0.021704 9 C -0.001927 12 C -0.001918 15 C 0.238480 16 C 0.486518 17 C 0.238491 22 O -0.478342 23 O -0.478340 Electronic spatial extent (au): = 1485.2025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0001 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5573 YY= -66.3029 ZZ= -62.1438 XY= 0.0001 XZ= 2.8239 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= 0.0001 XZ= 2.8239 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7729 YYY= 0.0004 ZZZ= -0.9007 XYY= -4.0793 XXY= -0.0006 XXZ= 0.4492 XZZ= 11.0195 YZZ= -0.0011 YYZ= -2.8065 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9342 YYYY= -453.5178 ZZZZ= -374.8211 XXXY= -0.0034 XXXZ= 18.8641 YYYX= 0.0030 YYYZ= -0.0010 ZZZX= 10.3934 ZZZY= 0.0001 XXYY= -281.2310 XXZZ= -255.2352 YYZZ= -134.5009 XXYZ= -0.0004 YYXZ= 1.1858 ZZXY= 0.0000 N-N= 6.491412851351D+02 E-N=-2.463390300600D+03 KE= 4.958692879943D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RB3LYP|6-31G(d)|C9H12O2|KZ1015|14-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7848461907 ,-0.7068179478,1.528852627|C,-1.1075177098,-1.3668549267,0.3574120196| C,-1.1080318555,1.3659308737,0.3590393277|C,-0.7851107854,0.7046222214 ,1.5296987944|H,-0.3178601109,-1.2468461636,2.3486281706|H,-0.96988922 39,-2.4457376661,0.3042045363|H,-0.9708082758,2.4449280783,0.307121521 6|H,-0.3183031551,1.2438430878,2.3501069982|C,-2.1155418563,-0.7789066 42,-0.6081471877|H,-3.1127186209,-1.1403480585,-0.3214548744|H,-1.9443 56818,-1.1711754283,-1.6196465545|C,-2.1158963412,0.778752964,-0.60715 91448|H,-3.1132030012,1.1393826935,-0.3198983678|H,-1.9449974375,1.172 3709118,-1.6181815583|C,0.7162431994,0.6924667754,-0.870960385|C,2.578 8932488,0.0006620153,0.1729744655|C,0.7166411559,-0.6909224105,-0.8718 193006|H,0.3878583806,1.3474057448,-1.6663526041|H,3.4675586636,0.0013 034606,-0.4829678841|H,2.8775425014,0.0001061219,1.2249718672|H,0.3886 232918,-1.3450870182,-1.6679981911|O,1.7808532227,-1.1434504319,-0.095 4567071|O,1.7802437182,1.1446347451,-0.0940955687||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.4905865|RMSD=3.354e-009|RMSF=2.452e-006|Dipole =-0.0624796,0.0002682,-0.4248907|Quadrupole=0.4514159,-1.7111883,1.259 7724,-0.0004885,2.1261681,-0.0012765|PG=C01 [X(C9H12O2)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 41 minutes 9.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:45:12 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7848461907,-0.7068179478,1.528852627 C,0,-1.1075177098,-1.3668549267,0.3574120196 C,0,-1.1080318555,1.3659308737,0.3590393277 C,0,-0.7851107854,0.7046222214,1.5296987944 H,0,-0.3178601109,-1.2468461636,2.3486281706 H,0,-0.9698892239,-2.4457376661,0.3042045363 H,0,-0.9708082758,2.4449280783,0.3071215216 H,0,-0.3183031551,1.2438430878,2.3501069982 C,0,-2.1155418563,-0.778906642,-0.6081471877 H,0,-3.1127186209,-1.1403480585,-0.3214548744 H,0,-1.944356818,-1.1711754283,-1.6196465545 C,0,-2.1158963412,0.778752964,-0.6071591448 H,0,-3.1132030012,1.1393826935,-0.3198983678 H,0,-1.9449974375,1.1723709118,-1.6181815583 C,0,0.7162431994,0.6924667754,-0.870960385 C,0,2.5788932488,0.0006620153,0.1729744655 C,0,0.7166411559,-0.6909224105,-0.8718193006 H,0,0.3878583806,1.3474057448,-1.6663526041 H,0,3.4675586636,0.0013034606,-0.4829678841 H,0,2.8775425014,0.0001061219,1.2249718672 H,0,0.3886232918,-1.3450870182,-1.6679981911 O,0,1.7808532227,-1.1434504319,-0.0954567071 O,0,1.7802437182,1.1446347451,-0.0940955687 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0889 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5146 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3012 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5146 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.301 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.1045 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0936 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5415 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1311 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.762 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.0014 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.6688 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3165 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.9487 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 99.4817 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 94.1871 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.0009 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 120.6673 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3211 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 115.9493 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 99.4753 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 94.192 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5409 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.7621 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.1313 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 108.0578 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 110.1651 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 112.8256 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3236 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1834 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9635 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8254 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.0576 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.1655 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1837 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9628 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3239 calculate D2E/DX2 analytically ! ! A31 A(3,15,17) 107.0525 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 88.5766 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 102.2674 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 127.2482 calculate D2E/DX2 analytically ! ! A35 A(17,15,23) 108.9509 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 116.4612 calculate D2E/DX2 analytically ! ! A37 A(19,16,20) 110.5832 calculate D2E/DX2 analytically ! ! A38 A(19,16,22) 109.8917 calculate D2E/DX2 analytically ! ! A39 A(19,16,23) 109.8908 calculate D2E/DX2 analytically ! ! A40 A(20,16,22) 109.5601 calculate D2E/DX2 analytically ! ! A41 A(20,16,23) 109.5613 calculate D2E/DX2 analytically ! ! A42 A(22,16,23) 107.2918 calculate D2E/DX2 analytically ! ! A43 A(2,17,15) 107.048 calculate D2E/DX2 analytically ! ! A44 A(2,17,21) 88.576 calculate D2E/DX2 analytically ! ! A45 A(2,17,22) 102.2684 calculate D2E/DX2 analytically ! ! A46 A(15,17,21) 127.2499 calculate D2E/DX2 analytically ! ! A47 A(15,17,22) 108.9513 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 116.4615 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 105.8363 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8375 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 171.1543 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -33.2864 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.0206 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 5.4506 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 161.0099 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.683 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -165.756 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.7577 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0017 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -89.2744 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 156.153 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) 31.5364 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 66.9946 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -47.5779 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -172.1945 calculate D2E/DX2 analytically ! ! D17 D(17,2,9,10) 169.6636 calculate D2E/DX2 analytically ! ! D18 D(17,2,9,11) 55.0911 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,12) -69.5255 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.0966 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,21) 174.1709 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) 57.3793 calculate D2E/DX2 analytically ! ! D23 D(6,2,17,15) -178.2295 calculate D2E/DX2 analytically ! ! D24 D(6,2,17,21) 53.038 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,22) -63.7535 calculate D2E/DX2 analytically ! ! D26 D(9,2,17,15) 64.5742 calculate D2E/DX2 analytically ! ! D27 D(9,2,17,21) -64.1583 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,22) 179.0502 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -171.1543 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -5.4524 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) 33.2898 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) -161.0083 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -66.0255 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) 99.6764 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) -31.5464 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 89.2646 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -156.1624 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) 172.188 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -67.001 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 47.572 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) 69.5237 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) -169.6653 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) -55.0923 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,17) 57.0929 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) -174.1753 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) -57.384 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,17) 178.225 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) -53.0431 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,23) 63.7481 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,17) -64.578 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) 64.1538 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,23) -179.0549 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) 0.0062 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -120.1603 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 124.1853 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 120.1729 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0064 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -115.648 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -124.173 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 115.6605 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0061 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0025 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,21) 101.5702 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,22) -109.8921 calculate D2E/DX2 analytically ! ! D65 D(18,15,17,2) -101.569 calculate D2E/DX2 analytically ! ! D66 D(18,15,17,21) -0.0013 calculate D2E/DX2 analytically ! ! D67 D(18,15,17,22) 148.5365 calculate D2E/DX2 analytically ! ! D68 D(23,15,17,2) 109.8979 calculate D2E/DX2 analytically ! ! D69 D(23,15,17,21) -148.5344 calculate D2E/DX2 analytically ! ! D70 D(23,15,17,22) 0.0033 calculate D2E/DX2 analytically ! ! D71 D(3,15,23,16) 123.801 calculate D2E/DX2 analytically ! ! D72 D(17,15,23,16) 10.7245 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,16) -141.6201 calculate D2E/DX2 analytically ! ! D74 D(19,16,22,17) -102.1676 calculate D2E/DX2 analytically ! ! D75 D(20,16,22,17) 136.142 calculate D2E/DX2 analytically ! ! D76 D(23,16,22,17) 17.277 calculate D2E/DX2 analytically ! ! D77 D(19,16,23,15) 102.1701 calculate D2E/DX2 analytically ! ! D78 D(20,16,23,15) -136.1393 calculate D2E/DX2 analytically ! ! D79 D(22,16,23,15) -17.2752 calculate D2E/DX2 analytically ! ! D80 D(2,17,22,16) -123.8016 calculate D2E/DX2 analytically ! ! D81 D(15,17,22,16) -10.7295 calculate D2E/DX2 analytically ! ! D82 D(21,17,22,16) 141.6196 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784846 -0.706818 1.528853 2 6 0 -1.107518 -1.366855 0.357412 3 6 0 -1.108032 1.365931 0.359039 4 6 0 -0.785111 0.704622 1.529699 5 1 0 -0.317860 -1.246846 2.348628 6 1 0 -0.969889 -2.445738 0.304205 7 1 0 -0.970808 2.444928 0.307122 8 1 0 -0.318303 1.243843 2.350107 9 6 0 -2.115542 -0.778907 -0.608147 10 1 0 -3.112719 -1.140348 -0.321455 11 1 0 -1.944357 -1.171175 -1.619647 12 6 0 -2.115896 0.778753 -0.607159 13 1 0 -3.113203 1.139383 -0.319898 14 1 0 -1.944997 1.172371 -1.618182 15 6 0 0.716243 0.692467 -0.870960 16 6 0 2.578893 0.000662 0.172974 17 6 0 0.716641 -0.690922 -0.871819 18 1 0 0.387858 1.347406 -1.666353 19 1 0 3.467559 0.001303 -0.482968 20 1 0 2.877543 0.000106 1.224972 21 1 0 0.388623 -1.345087 -1.667998 22 8 0 1.780853 -1.143450 -0.095457 23 8 0 1.780244 1.144635 -0.094096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401916 2.732786 0.000000 4 C 1.411440 2.401920 1.382769 0.000000 5 H 1.087078 2.145438 3.377786 2.167302 0.000000 6 H 2.134911 1.088926 3.814565 3.385372 2.458079 7 H 3.385367 3.814565 1.088926 2.134911 4.268874 8 H 2.167302 3.377786 2.145443 1.087078 2.490690 9 C 2.518475 1.514629 2.559464 2.922549 3.491869 10 H 3.005092 2.129083 3.280743 3.499778 3.866771 11 H 3.387202 2.155772 3.324387 3.844586 4.289338 12 C 2.922527 2.559464 1.514631 2.518461 4.009073 13 H 3.499655 3.280663 2.129082 3.005002 4.541923 14 H 3.844623 3.324456 2.155778 3.387223 4.922984 15 C 3.157589 3.012608 2.300963 2.831497 3.898212 16 C 3.695088 3.936210 3.935987 3.694967 3.831570 17 C 2.831597 2.301184 3.012489 3.157545 3.427904 18 H 3.975476 3.701214 2.517984 3.464646 4.832003 19 H 4.757290 4.848651 4.848424 4.757172 4.889295 20 H 3.742349 4.301389 4.301177 3.742223 3.609445 21 H 3.464718 2.518174 3.701145 3.975453 4.079468 22 O 3.067873 2.932181 3.853468 3.555373 3.223172 23 O 3.555492 3.853648 2.931968 3.067794 4.011000 6 7 8 9 10 6 H 0.000000 7 H 4.890667 0.000000 8 H 4.268874 2.458080 0.000000 9 C 2.218836 3.541362 4.009096 0.000000 10 H 2.585964 4.223398 4.542066 1.098724 0.000000 11 H 2.505055 4.211465 4.922937 1.098321 1.746803 12 C 3.541364 2.218845 3.491858 1.557660 2.181337 13 H 4.223315 2.586012 3.866692 2.181341 2.279731 14 H 4.211545 2.505043 4.289354 2.203801 2.897196 15 C 3.751317 2.702802 3.427766 3.202033 4.280434 16 C 4.312302 4.311938 3.831338 4.822406 5.825874 17 C 2.703108 3.751126 3.898107 2.845791 3.894725 18 H 4.484920 2.635362 4.079379 3.450799 4.500190 19 H 5.128216 5.127830 4.889066 5.638742 6.680532 20 H 4.651096 4.650743 3.609188 5.375693 6.290890 21 H 2.635635 4.484793 4.831922 2.777533 3.756926 22 O 3.069571 4.539843 4.010787 3.946852 4.898789 23 O 4.540115 3.069206 3.223021 4.375089 5.404990 11 12 13 14 15 11 H 0.000000 12 C 2.203810 0.000000 13 H 2.897279 1.098723 0.000000 14 H 2.343547 1.098320 1.746806 0.000000 15 C 3.333540 2.845707 3.894620 2.805503 0.000000 16 C 5.004646 4.822352 5.825768 5.004671 2.244518 17 C 2.805494 3.202071 4.280460 3.333652 1.383390 18 H 3.432879 2.777417 3.756813 2.339909 1.081402 19 H 5.652926 5.638690 6.680437 5.652953 2.863212 20 H 5.719656 5.375633 6.290756 5.719669 3.089257 21 H 2.339953 3.450898 4.500306 3.433054 2.212291 22 O 4.025061 4.375084 5.404950 4.643671 2.259512 23 O 4.643590 3.946772 4.898656 4.025050 1.392865 16 17 18 19 20 16 C 0.000000 17 C 2.244519 0.000000 18 H 3.161879 2.212276 0.000000 19 H 1.104530 2.863203 3.563277 0.000000 20 H 1.093568 3.089263 4.046418 1.806981 0.000000 21 H 3.161883 1.081401 2.692493 3.563272 4.046423 22 O 1.420534 1.392863 3.257685 2.074994 2.062518 23 O 1.420507 2.259508 2.109940 2.074960 2.062510 21 22 23 21 H 0.000000 22 O 2.109940 0.000000 23 O 3.257682 2.288086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.813884 -0.705839 1.466715 2 6 0 -1.103018 -1.366412 0.286849 3 6 0 -1.102760 1.366374 0.287018 4 6 0 -0.813750 0.705602 1.466808 5 1 0 -0.370767 -1.245560 2.299834 6 1 0 -0.964243 -2.445363 0.238181 7 1 0 -0.963780 2.445304 0.238488 8 1 0 -0.370506 1.245130 2.299984 9 6 0 -2.082754 -0.778696 -0.707538 10 1 0 -3.087853 -1.139700 -0.449377 11 1 0 -1.882742 -1.171556 -1.713504 12 6 0 -2.082670 0.778964 -0.707383 13 1 0 -3.087698 1.140032 -0.449039 14 1 0 -1.882723 1.171991 -1.713295 15 6 0 0.755845 0.691731 -0.889790 16 6 0 2.587576 -0.000043 0.207510 17 6 0 0.755853 -0.691658 -0.889907 18 1 0 0.450607 1.346337 -1.694621 19 1 0 3.494692 -0.000006 -0.422671 20 1 0 2.855926 -0.000119 1.267642 21 1 0 0.450613 -1.346157 -1.694822 22 8 0 1.797222 -1.144072 -0.083098 23 8 0 1.797259 1.144013 -0.082963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534206 0.9990157 0.9273993 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1412851351 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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(RB3LYP) = -500.490586541 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.74D-13 9.57D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.37D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73816 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98561 1.01134 Alpha virt. eigenvalues -- 1.05341 1.07612 1.12041 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19960 1.20299 1.25152 1.28993 Alpha virt. eigenvalues -- 1.31431 1.32931 1.39992 1.41506 1.44140 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56387 1.58417 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73244 1.74686 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05926 2.07781 Alpha virt. eigenvalues -- 2.09877 2.11355 2.18122 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27962 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55041 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80344 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01187 4.12431 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28836 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863716 0.567580 -0.040452 0.513829 0.366953 -0.038390 2 C 0.567580 4.996726 -0.023078 -0.040453 -0.049077 0.361728 3 C -0.040452 -0.023078 4.996770 0.567561 0.005863 0.000197 4 C 0.513829 -0.040453 0.567561 4.863757 -0.050070 0.007059 5 H 0.366953 -0.049077 0.005863 -0.050070 0.612036 -0.007911 6 H -0.038390 0.361728 0.000197 0.007059 -0.007911 0.610156 7 H 0.007059 0.000197 0.361727 -0.038390 -0.000146 -0.000003 8 H -0.050069 0.005863 -0.049077 0.366954 -0.007056 -0.000146 9 C -0.024798 0.371244 -0.035090 -0.030119 0.005622 -0.053193 10 H -0.005806 -0.034291 0.002206 0.001827 -0.000064 -0.000542 11 H 0.003489 -0.037708 0.001628 0.000899 -0.000185 -0.001211 12 C -0.030117 -0.035093 0.371232 -0.024796 -0.000116 0.005215 13 H 0.001828 0.002205 -0.034288 -0.005808 -0.000002 -0.000109 14 H 0.000899 0.001629 -0.037708 0.003490 0.000016 -0.000165 15 C -0.027131 -0.005093 0.108673 -0.014282 0.000247 0.000944 16 C 0.002092 0.001061 0.001062 0.002093 0.000109 -0.000074 17 C -0.014267 0.108656 -0.005097 -0.027138 0.000047 -0.008922 18 H 0.001155 0.001566 -0.025393 -0.000241 0.000012 -0.000045 19 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000000 20 H -0.000027 0.000223 0.000223 -0.000027 0.000087 0.000003 21 H -0.000242 -0.025382 0.001566 0.001155 -0.000105 0.000007 22 O 0.001626 -0.020432 -0.000063 0.002495 0.000454 0.000694 23 O 0.002492 -0.000063 -0.020442 0.001626 -0.000013 -0.000014 7 8 9 10 11 12 1 C 0.007059 -0.050069 -0.024798 -0.005806 0.003489 -0.030117 2 C 0.000197 0.005863 0.371244 -0.034291 -0.037708 -0.035093 3 C 0.361727 -0.049077 -0.035090 0.002206 0.001628 0.371232 4 C -0.038390 0.366954 -0.030119 0.001827 0.000899 -0.024796 5 H -0.000146 -0.007056 0.005622 -0.000064 -0.000185 -0.000116 6 H -0.000003 -0.000146 -0.053193 -0.000542 -0.001211 0.005215 7 H 0.610153 -0.007911 0.005215 -0.000109 -0.000165 -0.053191 8 H -0.007911 0.612033 -0.000116 -0.000002 0.000016 0.005622 9 C 0.005215 -0.000116 5.075084 0.368645 0.356908 0.329143 10 H -0.000109 -0.000002 0.368645 0.601472 -0.043450 -0.035156 11 H -0.000165 0.000016 0.356908 -0.043450 0.625247 -0.028743 12 C -0.053191 0.005622 0.329143 -0.035156 -0.028743 5.075099 13 H -0.000542 -0.000064 -0.035154 -0.010680 0.004711 0.368644 14 H -0.001212 -0.000185 -0.028744 0.004711 -0.011487 0.356909 15 C -0.008928 0.000047 -0.008675 0.000388 0.000463 -0.016336 16 C -0.000074 0.000109 0.000003 0.000000 -0.000011 0.000003 17 C 0.000945 0.000247 -0.016322 0.002106 -0.005289 -0.008677 18 H 0.000006 -0.000105 0.000177 0.000014 -0.000511 -0.002066 19 H 0.000000 0.000002 0.000003 0.000000 0.000001 0.000003 20 H 0.000003 0.000088 -0.000003 0.000000 -0.000001 -0.000003 21 H -0.000045 0.000012 -0.002066 -0.000275 0.007913 0.000178 22 O -0.000014 -0.000013 0.000366 -0.000024 0.000142 0.000172 23 O 0.000695 0.000455 0.000172 -0.000001 -0.000004 0.000367 13 14 15 16 17 18 1 C 0.001828 0.000899 -0.027131 0.002092 -0.014267 0.001155 2 C 0.002205 0.001629 -0.005093 0.001061 0.108656 0.001566 3 C -0.034288 -0.037708 0.108673 0.001062 -0.005097 -0.025393 4 C -0.005808 0.003490 -0.014282 0.002093 -0.027138 -0.000241 5 H -0.000002 0.000016 0.000247 0.000109 0.000047 0.000012 6 H -0.000109 -0.000165 0.000944 -0.000074 -0.008922 -0.000045 7 H -0.000542 -0.001212 -0.008928 -0.000074 0.000945 0.000006 8 H -0.000064 -0.000185 0.000047 0.000109 0.000247 -0.000105 9 C -0.035154 -0.028744 -0.008675 0.000003 -0.016322 0.000177 10 H -0.010680 0.004711 0.000388 0.000000 0.002106 0.000014 11 H 0.004711 -0.011487 0.000463 -0.000011 -0.005289 -0.000511 12 C 0.368644 0.356909 -0.016336 0.000003 -0.008677 -0.002066 13 H 0.601465 -0.043448 0.002106 0.000000 0.000388 -0.000275 14 H -0.043448 0.625244 -0.005288 -0.000011 0.000463 0.007914 15 C 0.002106 -0.005288 4.925820 -0.062516 0.511398 0.363410 16 C 0.000000 -0.000011 -0.062516 4.653398 -0.062513 0.005511 17 C 0.000388 0.000463 0.511398 -0.062513 4.925799 -0.045550 18 H -0.000275 0.007914 0.363410 0.005511 -0.045550 0.566954 19 H 0.000000 0.000001 0.005053 0.344921 0.005053 0.000721 20 H 0.000000 -0.000001 0.005086 0.370049 0.005086 -0.000316 21 H 0.000014 -0.000511 -0.045552 0.005511 0.363413 -0.000242 22 O -0.000001 -0.000004 -0.040897 0.265669 0.232655 0.002095 23 O -0.000024 0.000142 0.232653 0.265677 -0.040899 -0.034866 19 20 21 22 23 1 C 0.000173 -0.000027 -0.000242 0.001626 0.002492 2 C -0.000104 0.000223 -0.025382 -0.020432 -0.000063 3 C -0.000104 0.000223 0.001566 -0.000063 -0.020442 4 C 0.000173 -0.000027 0.001155 0.002495 0.001626 5 H 0.000002 0.000087 -0.000105 0.000454 -0.000013 6 H 0.000000 0.000003 0.000007 0.000694 -0.000014 7 H 0.000000 0.000003 -0.000045 -0.000014 0.000695 8 H 0.000002 0.000088 0.000012 -0.000013 0.000455 9 C 0.000003 -0.000003 -0.002066 0.000366 0.000172 10 H 0.000000 0.000000 -0.000275 -0.000024 -0.000001 11 H 0.000001 -0.000001 0.007913 0.000142 -0.000004 12 C 0.000003 -0.000003 0.000178 0.000172 0.000367 13 H 0.000000 0.000000 0.000014 -0.000001 -0.000024 14 H 0.000001 -0.000001 -0.000511 -0.000004 0.000142 15 C 0.005053 0.005086 -0.045552 -0.040897 0.232653 16 C 0.344921 0.370049 0.005511 0.265669 0.265677 17 C 0.005053 0.005086 0.363413 0.232655 -0.040899 18 H 0.000721 -0.000316 -0.000242 0.002095 -0.034866 19 H 0.685961 -0.067646 0.000721 -0.050470 -0.050475 20 H -0.067646 0.603067 -0.000316 -0.034079 -0.034080 21 H 0.000721 -0.000316 0.566945 -0.034867 0.002095 22 O -0.050470 -0.034079 -0.034867 8.198855 -0.046019 23 O -0.050475 -0.034080 0.002095 -0.046019 8.198867 Mulliken charges: 1 1 C -0.101593 2 C -0.147906 3 C -0.147917 4 C -0.101594 5 H 0.123299 6 H 0.124722 7 H 0.124729 8 H 0.123299 9 C -0.278301 10 H 0.149029 11 H 0.127346 12 C -0.278294 13 H 0.149031 14 H 0.127345 15 C 0.078408 16 C 0.207925 17 C 0.078420 18 H 0.160072 19 H 0.126013 20 H 0.152580 21 H 0.160071 22 O -0.478342 23 O -0.478340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023184 3 C -0.023188 4 C 0.021704 9 C -0.001927 12 C -0.001919 15 C 0.238480 16 C 0.486518 17 C 0.238490 22 O -0.478342 23 O -0.478340 APT charges: 1 1 C -0.068022 2 C 0.096357 3 C 0.096382 4 C -0.068089 5 H 0.007984 6 H -0.023349 7 H -0.023340 8 H 0.007986 9 C 0.094282 10 H -0.051913 11 H -0.045912 12 C 0.094282 13 H -0.051912 14 H -0.045913 15 C 0.311544 16 C 0.812958 17 C 0.311549 18 H 0.010291 19 H -0.128399 20 H -0.052744 21 H 0.010281 22 O -0.647150 23 O -0.647155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060038 2 C 0.073008 3 C 0.073042 4 C -0.060103 9 C -0.003543 12 C -0.003543 15 C 0.321836 16 C 0.631815 17 C 0.321830 22 O -0.647150 23 O -0.647155 Electronic spatial extent (au): = 1485.2025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0001 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5573 YY= -66.3029 ZZ= -62.1438 XY= 0.0001 XZ= 2.8239 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= 0.0001 XZ= 2.8239 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7729 YYY= 0.0004 ZZZ= -0.9007 XYY= -4.0793 XXY= -0.0006 XXZ= 0.4492 XZZ= 11.0195 YZZ= -0.0011 YYZ= -2.8065 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9342 YYYY= -453.5178 ZZZZ= -374.8211 XXXY= -0.0034 XXXZ= 18.8641 YYYX= 0.0030 YYYZ= -0.0010 ZZZX= 10.3934 ZZZY= 0.0001 XXYY= -281.2310 XXZZ= -255.2352 YYZZ= -134.5009 XXYZ= -0.0004 YYXZ= 1.1858 ZZXY= 0.0000 N-N= 6.491412851351D+02 E-N=-2.463390302480D+03 KE= 4.958692889142D+02 Exact polarizability: 113.357 0.001 96.187 -1.771 0.000 95.221 Approx polarizability: 162.477 0.004 176.001 -16.892 0.004 166.123 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 --- -520.8826 -6.4526 -4.6694 -4.6087 -0.0010 -0.0009 Low frequencies --- -0.0009 65.8723 111.1405 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1848970 6.7638695 5.4532392 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 -- -520.8826 65.8616 111.1399 Red. masses -- 7.0569 3.4201 2.2874 Frc consts -- 1.1281 0.0087 0.0166 IR Inten -- 0.5112 0.3411 1.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 6 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 7 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 8 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 11 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 13 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 14 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 15 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 16 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 17 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 19 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 20 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 21 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 22 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8525 162.6154 167.6216 Red. masses -- 4.4022 2.6035 4.6574 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0851 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 5 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 6 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 7 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 8 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 9 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 10 1 0.20 -0.18 -0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 11 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 12 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 13 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 14 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 15 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 16 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 17 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 -0.04 -0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 19 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 20 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 21 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 22 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 23 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5540 264.5624 391.1402 Red. masses -- 4.1722 4.1077 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5616 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 4 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 5 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 6 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 8 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 10 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 11 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 16 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 18 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 19 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 20 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 21 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.5250 549.2842 582.5784 Red. masses -- 3.2823 5.4812 3.8364 Frc consts -- 0.5382 0.9744 0.7671 IR Inten -- 3.0244 0.0083 1.1324 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 2 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.04 4 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.02 5 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 6 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 7 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 8 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.00 -0.09 9 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 10 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 11 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 12 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 13 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 14 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 15 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 16 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 19 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 20 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 21 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 22 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 23 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 13 14 15 A A A Frequencies -- 597.3775 700.9892 744.6216 Red. masses -- 5.4914 1.1696 6.5793 Frc consts -- 1.1546 0.3386 2.1493 IR Inten -- 2.4055 19.8458 1.5309 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 2 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 3 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.07 -0.03 0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 5 1 0.04 -0.22 0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 6 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 7 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 8 1 0.04 0.22 0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 9 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 10 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 11 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 0.01 12 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 0.01 0.01 13 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 14 1 0.08 0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 0.01 15 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 16 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 17 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 18 1 0.20 0.01 -0.15 -0.25 0.06 0.20 0.01 0.27 0.12 19 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 20 1 0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 21 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 22 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1979 817.5772 818.3740 Red. masses -- 1.1467 1.6029 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4375 0.9617 26.6026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 2 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 3 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 4 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 5 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 6 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 7 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 8 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 9 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 10 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 11 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 12 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 13 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 14 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 15 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 18 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 20 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 21 1 0.38 0.18 -0.34 -0.01 0.02 0.04 0.40 0.20 -0.48 22 8 0.00 -0.01 0.00 0.03 -0.03 0.02 0.01 0.03 0.01 23 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 837.5966 849.3941 866.8259 Red. masses -- 1.9908 1.6201 3.8479 Frc consts -- 0.8229 0.6887 1.7035 IR Inten -- 0.6364 1.7944 11.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 2 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 5 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 6 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 7 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 8 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 9 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 10 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 11 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 12 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 13 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 14 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 18 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 19 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 21 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8639 961.4561 961.7288 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6573 0.1785 0.7985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 2 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 5 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 6 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 7 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 8 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 9 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 10 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 11 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 12 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 13 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 14 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 15 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 16 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 18 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.01 -0.01 19 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 21 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1247 1008.1347 1016.8900 Red. masses -- 3.5434 1.7772 5.8220 Frc consts -- 1.9730 1.0642 3.5471 IR Inten -- 62.0242 6.3569 2.3031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 2 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 3 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 4 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 5 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 6 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 7 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 8 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 9 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 10 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 11 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 12 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 13 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 14 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 15 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 16 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 17 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 18 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 19 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.20 20 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 21 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 22 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9484 1051.8539 1072.3443 Red. masses -- 2.8538 2.0158 1.8904 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6115 5.3945 82.6159 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 2 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 3 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 4 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 5 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 6 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 7 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 8 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 9 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 10 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 11 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 12 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 13 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 14 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 15 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 16 6 0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 0.01 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 18 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 19 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 20 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 21 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 22 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 23 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2028 1111.3709 1163.9666 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0758 1.2708 1.2020 IR Inten -- 1.4114 4.7897 9.4485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 5 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 6 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 7 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 8 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 9 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 10 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 11 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 12 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 13 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 14 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 15 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 16 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 18 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 19 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 20 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 21 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 22 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 23 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6569 1191.3270 1198.8527 Red. masses -- 1.1790 1.1627 1.9779 Frc consts -- 0.9798 0.9723 1.6749 IR Inten -- 65.2584 0.0072 235.6877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 4 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 5 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.03 -0.21 -0.13 6 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 7 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 8 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 9 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 11 1 0.14 -0.28 0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 12 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 14 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 15 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 16 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 17 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 18 1 0.03 0.06 0.07 0.03 0.00 -0.01 0.37 0.35 0.20 19 1 -0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 -0.05 20 1 0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 0.04 21 1 0.03 -0.06 0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 22 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5744 1233.9289 1290.5955 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8128 3.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 6 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 8 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 10 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 11 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 14 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 15 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 16 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 18 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 19 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 20 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 22 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0091 1324.0188 1370.2907 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5258 9.8561 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 5 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 6 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 7 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 8 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 9 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 -0.02 0.07 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 11 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 12 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 14 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 15 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 19 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 22 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1394 1459.6374 1461.2717 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6900 3.5778 IR Inten -- 2.7882 5.4396 58.7473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 2 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 3 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 5 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 6 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 7 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 8 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 9 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 11 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 12 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 14 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 15 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 16 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 18 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 19 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 20 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 21 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5627 1518.1601 1539.0080 Red. masses -- 1.8469 1.0984 1.2155 Frc consts -- 2.3950 1.4916 1.6963 IR Inten -- 9.6990 0.8049 9.8850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 2 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 3 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 4 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 5 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 6 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 7 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 8 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 9 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 10 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 11 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 12 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 15 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 19 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 21 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9779 1573.4680 1613.1560 Red. masses -- 2.6931 1.2349 3.8027 Frc consts -- 3.9061 1.8013 5.8303 IR Inten -- 18.6501 1.1940 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.22 2 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 3 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 4 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 5 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 7 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 8 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 9 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 10 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 11 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 12 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 13 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 14 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 15 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 16 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 17 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 18 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 19 1 0.23 0.00 0.36 0.38 0.00 0.57 0.00 0.00 0.00 20 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 21 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6971 3016.5028 3032.3302 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6996 36.2169 76.4997 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 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 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 11 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.42 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 14 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4189 3058.2858 3111.4962 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7179 54.7733 40.9736 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.36 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 11 1 -0.11 0.20 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.36 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3571 3163.3354 3182.8044 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9967 2.4075 29.6925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 3 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 4 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 5 1 0.13 -0.16 0.24 0.08 -0.11 0.16 0.26 -0.31 0.49 6 1 -0.08 0.62 0.03 -0.09 0.67 0.03 0.04 -0.31 -0.02 7 1 0.09 0.62 -0.03 -0.09 -0.66 0.03 -0.04 -0.31 0.02 8 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 -0.26 -0.31 -0.49 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6353 3240.2489 3259.6317 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7381 6.9028 IR Inten -- 25.2838 0.3584 8.2270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 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 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.27 0.34 0.52 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.20 -0.44 0.51 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.21 0.43 0.51 0.20 0.44 0.51 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.887651806.519331946.02398 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 -0.00001 Z -0.02683 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99902 0.92740 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38773 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.91 189.71 233.97 241.17 (Kelvin) 334.59 380.65 562.76 758.99 790.30 838.20 859.49 1008.57 1071.34 1123.97 1176.31 1177.46 1205.11 1222.09 1247.17 1332.11 1383.32 1383.71 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.17 1599.01 1674.69 1708.77 1714.05 1724.88 1744.62 1775.35 1856.88 1877.61 1904.97 1971.54 2021.68 2100.09 2102.44 2134.51 2184.29 2214.29 2257.41 2263.87 2320.97 4268.41 4340.07 4362.84 4364.41 4400.19 4476.74 4547.04 4551.33 4579.34 4602.12 4661.99 4689.88 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133088D-72 -72.875862 -167.802874 Total V=0 0.126432D+17 16.101856 37.075893 Vib (Bot) 0.279838D-86 -86.553093 -199.295862 Vib (Bot) 1 0.313316D+01 0.495983 1.142043 Vib (Bot) 2 0.184238D+01 0.265379 0.611058 Vib (Bot) 3 0.154544D+01 0.189052 0.435309 Vib (Bot) 4 0.124221D+01 0.094194 0.216889 Vib (Bot) 5 0.120319D+01 0.080336 0.184980 Vib (Bot) 6 0.845985D+00 -0.072637 -0.167253 Vib (Bot) 7 0.732503D+00 -0.135190 -0.311287 Vib (Bot) 8 0.458619D+00 -0.338548 -0.779534 Vib (Bot) 9 0.303867D+00 -0.517317 -1.191165 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252113 Vib (Bot) 11 0.260889D+00 -0.583544 -1.343659 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383766 Vib (V=0) 0.265843D+03 2.424625 5.582906 Vib (V=0) 1 0.367281D+01 0.564998 1.300957 Vib (V=0) 2 0.240902D+01 0.381841 0.879221 Vib (V=0) 3 0.212431D+01 0.327218 0.753447 Vib (V=0) 4 0.183906D+01 0.264595 0.609253 Vib (V=0) 5 0.180295D+01 0.255984 0.589424 Vib (V=0) 6 0.148270D+01 0.171052 0.393862 Vib (V=0) 7 0.138688D+01 0.142040 0.327059 Vib (V=0) 8 0.117848D+01 0.071321 0.164223 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645136D+06 5.809651 13.377217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001129 -0.000000001 -0.000001551 2 6 -0.000003249 -0.000000965 0.000002761 3 6 -0.000002254 0.000002024 0.000002496 4 6 0.000000726 -0.000000037 0.000001180 5 1 0.000000581 0.000000370 -0.000000783 6 1 -0.000000090 -0.000000196 0.000000152 7 1 -0.000002818 0.000000510 0.000001027 8 1 -0.000000159 -0.000000497 -0.000000567 9 6 0.000001728 -0.000001090 -0.000001668 10 1 0.000000299 -0.000000948 -0.000001932 11 1 0.000001216 0.000000638 -0.000001039 12 6 0.000001244 0.000000961 -0.000001963 13 1 0.000000655 0.000000694 -0.000001813 14 1 0.000001484 0.000000040 -0.000001221 15 6 0.000002764 0.000000697 -0.000003820 16 6 -0.000002917 -0.000007399 0.000006371 17 6 0.000005850 -0.000004682 -0.000000780 18 1 0.000002975 -0.000001078 -0.000001817 19 1 -0.000002192 -0.000002252 0.000001068 20 1 0.000000121 0.000000109 0.000002949 21 1 -0.000000058 0.000000673 0.000000123 22 8 -0.000001396 0.000005167 -0.000000973 23 8 -0.000005640 0.000007262 0.000001801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007399 RMS 0.000002450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006155 RMS 0.000001553 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40583 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.56946 0.56943 0.17308 -0.17307 -0.15255 D82 D31 D2 D35 D13 1 0.15253 -0.12040 0.12039 0.11463 -0.11462 Angle between quadratic step and forces= 63.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R5 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R6 4.34861 0.00000 0.00000 -0.00029 -0.00029 4.34832 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R10 4.34819 0.00000 0.00000 0.00013 0.00013 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R20 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R22 2.68442 0.00000 0.00000 -0.00002 -0.00002 2.68440 R23 2.68437 0.00001 0.00000 0.00003 0.00003 2.68440 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07695 A5 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A6 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A7 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A9 1.64388 0.00000 0.00000 0.00006 0.00006 1.64394 A10 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A11 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A12 1.69857 0.00000 0.00000 -0.00008 -0.00008 1.69849 A13 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A14 1.73617 0.00000 0.00000 0.00009 0.00009 1.73626 A15 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A16 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A20 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A24 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A27 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A28 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A32 1.54595 0.00000 0.00000 0.00010 0.00010 1.54605 A33 1.78490 0.00000 0.00000 -0.00007 -0.00007 1.78483 A34 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A35 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A36 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A37 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A38 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A39 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A40 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A41 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A42 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A43 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A44 1.54594 0.00000 0.00000 0.00011 0.00011 1.54605 A45 1.78492 0.00000 0.00000 -0.00009 -0.00009 1.78483 A46 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A47 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A48 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A49 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A50 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 D1 2.98721 0.00000 0.00000 0.00004 0.00004 2.98724 D2 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D3 1.15228 0.00000 0.00000 0.00007 0.00007 1.15234 D4 0.09513 0.00000 0.00000 0.00007 0.00007 0.09520 D5 2.81015 0.00000 0.00000 0.00003 0.00003 2.81018 D6 -1.73980 0.00000 0.00000 0.00010 0.00010 -1.73970 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89298 D9 2.89302 0.00000 0.00000 -0.00003 -0.00003 2.89298 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -1.55813 0.00000 0.00000 0.00004 0.00004 -1.55809 D12 2.72538 0.00000 0.00000 0.00004 0.00004 2.72542 D13 0.55041 0.00000 0.00000 0.00006 0.00006 0.55048 D14 1.16928 0.00000 0.00000 0.00000 0.00000 1.16928 D15 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D16 -3.00536 0.00000 0.00000 0.00002 0.00002 -3.00534 D17 2.96119 0.00000 0.00000 0.00001 0.00001 2.96120 D18 0.96152 0.00000 0.00000 0.00001 0.00001 0.96153 D19 -1.21345 0.00000 0.00000 0.00003 0.00003 -1.21342 D20 -0.99652 0.00000 0.00000 0.00001 0.00001 -0.99651 D21 3.03985 0.00000 0.00000 0.00001 0.00001 3.03987 D22 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D23 -3.11069 0.00000 0.00000 0.00004 0.00004 -3.11066 D24 0.92569 0.00000 0.00000 0.00003 0.00003 0.92572 D25 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D26 1.12703 0.00000 0.00000 0.00003 0.00003 1.12706 D27 -1.11977 0.00000 0.00000 0.00002 0.00002 -1.11975 D28 3.12501 0.00000 0.00000 0.00000 0.00000 3.12502 D29 -2.98721 0.00000 0.00000 -0.00004 -0.00004 -2.98724 D30 -0.09516 0.00000 0.00000 -0.00004 -0.00004 -0.09520 D31 0.58102 0.00000 0.00000 -0.00006 -0.00006 0.58096 D32 -2.81012 0.00000 0.00000 -0.00006 -0.00006 -2.81018 D33 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D34 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D35 -0.55059 0.00000 0.00000 0.00011 0.00011 -0.55048 D36 1.55796 0.00000 0.00000 0.00013 0.00013 1.55809 D37 -2.72555 0.00000 0.00000 0.00012 0.00012 -2.72543 D38 3.00525 0.00000 0.00000 0.00009 0.00009 3.00534 D39 -1.16939 0.00000 0.00000 0.00011 0.00011 -1.16928 D40 0.83029 0.00000 0.00000 0.00010 0.00010 0.83039 D41 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D42 -2.96122 0.00000 0.00000 0.00002 0.00002 -2.96120 D43 -0.96154 0.00000 0.00000 0.00001 0.00001 -0.96153 D44 0.99646 0.00000 0.00000 0.00005 0.00005 0.99651 D45 -3.03993 0.00000 0.00000 0.00006 0.00006 -3.03987 D46 -1.00154 0.00000 0.00000 0.00009 0.00009 -1.00145 D47 3.11061 0.00000 0.00000 0.00004 0.00004 3.11066 D48 -0.92578 0.00000 0.00000 0.00006 0.00006 -0.92572 D49 1.11262 0.00000 0.00000 0.00008 0.00008 1.11270 D50 -1.12710 0.00000 0.00000 0.00004 0.00004 -1.12706 D51 1.11970 0.00000 0.00000 0.00005 0.00005 1.11975 D52 -3.12510 0.00000 0.00000 0.00008 0.00008 -3.12502 D53 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D54 -2.09719 0.00000 0.00000 -0.00012 -0.00012 -2.09732 D55 2.16744 0.00000 0.00000 -0.00012 -0.00012 2.16732 D56 2.09741 0.00000 0.00000 -0.00009 -0.00009 2.09732 D57 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D58 -2.01844 0.00000 0.00000 -0.00011 -0.00011 -2.01855 D59 -2.16723 0.00000 0.00000 -0.00009 -0.00009 -2.16732 D60 2.01866 0.00000 0.00000 -0.00011 -0.00011 2.01855 D61 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D62 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D63 1.77273 0.00000 0.00000 0.00012 0.00012 1.77285 D64 -1.91798 0.00000 0.00000 0.00004 0.00004 -1.91794 D65 -1.77271 0.00000 0.00000 -0.00014 -0.00014 -1.77285 D66 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D67 2.59245 0.00000 0.00000 -0.00006 -0.00006 2.59240 D68 1.91808 0.00000 0.00000 -0.00014 -0.00014 1.91794 D69 -2.59241 0.00000 0.00000 0.00002 0.00002 -2.59239 D70 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D71 2.16074 0.00000 0.00000 -0.00008 -0.00008 2.16065 D72 0.18718 0.00000 0.00000 -0.00001 -0.00001 0.18717 D73 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 D74 -1.78316 0.00000 0.00000 -0.00009 -0.00009 -1.78325 D75 2.37613 0.00000 0.00000 -0.00009 -0.00009 2.37604 D76 0.30154 0.00000 0.00000 -0.00010 -0.00010 0.30144 D77 1.78320 0.00000 0.00000 0.00004 0.00004 1.78325 D78 -2.37608 0.00000 0.00000 0.00004 0.00004 -2.37604 D79 -0.30151 0.00000 0.00000 0.00007 0.00007 -0.30144 D80 -2.16074 0.00000 0.00000 0.00009 0.00009 -2.16065 D81 -0.18726 0.00000 0.00000 0.00010 0.00010 -0.18717 D82 2.47173 0.00000 0.00000 0.00001 0.00001 2.47174 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-3.184693D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,17) 2.3012 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R10 R(3,15) 2.301 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0871 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1045 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0936 -DE/DX = 0.0 ! ! R22 R(16,22) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4205 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5415 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1311 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.0014 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.6688 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3165 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.9487 -DE/DX = 0.0 ! ! A8 A(6,2,17) 99.4817 -DE/DX = 0.0 ! ! A9 A(9,2,17) 94.1871 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.0009 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.6673 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3211 -DE/DX = 0.0 ! ! A13 A(7,3,12) 115.9493 -DE/DX = 0.0 ! ! A14 A(7,3,15) 99.4753 -DE/DX = 0.0 ! ! A15 A(12,3,15) 94.192 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5409 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.1313 -DE/DX = 0.0 ! ! A19 A(2,9,10) 108.0578 -DE/DX = 0.0 ! ! A20 A(2,9,11) 110.1651 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3236 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1834 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9635 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8254 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0576 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.1655 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1837 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9628 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3239 -DE/DX = 0.0 ! ! A31 A(3,15,17) 107.0525 -DE/DX = 0.0 ! ! A32 A(3,15,18) 88.5766 -DE/DX = 0.0 ! ! A33 A(3,15,23) 102.2674 -DE/DX = 0.0 ! ! A34 A(17,15,18) 127.2482 -DE/DX = 0.0 ! ! A35 A(17,15,23) 108.9509 -DE/DX = 0.0 ! ! A36 A(18,15,23) 116.4612 -DE/DX = 0.0 ! ! A37 A(19,16,20) 110.5832 -DE/DX = 0.0 ! ! A38 A(19,16,22) 109.8917 -DE/DX = 0.0 ! ! A39 A(19,16,23) 109.8908 -DE/DX = 0.0 ! ! A40 A(20,16,22) 109.5601 -DE/DX = 0.0 ! ! A41 A(20,16,23) 109.5613 -DE/DX = 0.0 ! ! A42 A(22,16,23) 107.2918 -DE/DX = 0.0 ! ! A43 A(2,17,15) 107.048 -DE/DX = 0.0 ! ! A44 A(2,17,21) 88.576 -DE/DX = 0.0 ! ! A45 A(2,17,22) 102.2684 -DE/DX = 0.0 ! ! A46 A(15,17,21) 127.2499 -DE/DX = 0.0 ! ! A47 A(15,17,22) 108.9513 -DE/DX = 0.0 ! ! A48 A(21,17,22) 116.4615 -DE/DX = 0.0 ! ! A49 A(16,22,17) 105.8363 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8375 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 171.1543 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -33.2864 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.0206 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 5.4506 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 161.0099 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.683 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -165.756 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7577 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0017 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -89.2744 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 156.153 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) 31.5364 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 66.9946 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -47.5779 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -172.1945 -DE/DX = 0.0 ! ! D17 D(17,2,9,10) 169.6636 -DE/DX = 0.0 ! ! D18 D(17,2,9,11) 55.0911 -DE/DX = 0.0 ! ! D19 D(17,2,9,12) -69.5255 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0966 -DE/DX = 0.0 ! ! D21 D(1,2,17,21) 174.1709 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) 57.3793 -DE/DX = 0.0 ! ! D23 D(6,2,17,15) -178.2295 -DE/DX = 0.0 ! ! D24 D(6,2,17,21) 53.038 -DE/DX = 0.0 ! ! D25 D(6,2,17,22) -63.7535 -DE/DX = 0.0 ! ! D26 D(9,2,17,15) 64.5742 -DE/DX = 0.0 ! ! D27 D(9,2,17,21) -64.1583 -DE/DX = 0.0 ! ! D28 D(9,2,17,22) 179.0502 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -171.1543 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -5.4524 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) 33.2898 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) -161.0083 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0255 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) 99.6764 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) -31.5464 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 89.2646 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -156.1624 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) 172.188 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -67.001 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 47.572 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) 69.5237 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) -169.6653 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) -55.0923 -DE/DX = 0.0 ! ! D44 D(4,3,15,17) 57.0929 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) -174.1753 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) -57.384 -DE/DX = 0.0 ! ! D47 D(7,3,15,17) 178.225 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) -53.0431 -DE/DX = 0.0 ! ! D49 D(7,3,15,23) 63.7481 -DE/DX = 0.0 ! ! D50 D(12,3,15,17) -64.578 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) 64.1538 -DE/DX = 0.0 ! ! D52 D(12,3,15,23) -179.0549 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.0062 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -120.1603 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 124.1853 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.1729 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0064 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.648 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -124.173 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.6605 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0061 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0025 -DE/DX = 0.0 ! ! D63 D(3,15,17,21) 101.5702 -DE/DX = 0.0 ! ! D64 D(3,15,17,22) -109.8921 -DE/DX = 0.0 ! ! D65 D(18,15,17,2) -101.569 -DE/DX = 0.0 ! ! D66 D(18,15,17,21) -0.0013 -DE/DX = 0.0 ! ! D67 D(18,15,17,22) 148.5365 -DE/DX = 0.0 ! ! D68 D(23,15,17,2) 109.8979 -DE/DX = 0.0 ! ! D69 D(23,15,17,21) -148.5344 -DE/DX = 0.0 ! ! D70 D(23,15,17,22) 0.0033 -DE/DX = 0.0 ! ! D71 D(3,15,23,16) 123.801 -DE/DX = 0.0 ! ! D72 D(17,15,23,16) 10.7245 -DE/DX = 0.0 ! ! D73 D(18,15,23,16) -141.6201 -DE/DX = 0.0 ! ! D74 D(19,16,22,17) -102.1676 -DE/DX = 0.0 ! ! D75 D(20,16,22,17) 136.142 -DE/DX = 0.0 ! ! D76 D(23,16,22,17) 17.277 -DE/DX = 0.0 ! ! D77 D(19,16,23,15) 102.1701 -DE/DX = 0.0 ! ! D78 D(20,16,23,15) -136.1393 -DE/DX = 0.0 ! ! D79 D(22,16,23,15) -17.2752 -DE/DX = 0.0 ! ! D80 D(2,17,22,16) -123.8016 -DE/DX = 0.0 ! ! D81 D(15,17,22,16) -10.7295 -DE/DX = 0.0 ! ! D82 D(21,17,22,16) 141.6196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d)|C9H12O2|KZ1015|14- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.7848461907,-0.7068179478,1.5 28852627|C,-1.1075177098,-1.3668549267,0.3574120196|C,-1.1080318555,1. 3659308737,0.3590393277|C,-0.7851107854,0.7046222214,1.5296987944|H,-0 .3178601109,-1.2468461636,2.3486281706|H,-0.9698892239,-2.4457376661,0 .3042045363|H,-0.9708082758,2.4449280783,0.3071215216|H,-0.3183031551, 1.2438430878,2.3501069982|C,-2.1155418563,-0.778906642,-0.6081471877|H ,-3.1127186209,-1.1403480585,-0.3214548744|H,-1.944356818,-1.171175428 3,-1.6196465545|C,-2.1158963412,0.778752964,-0.6071591448|H,-3.1132030 012,1.1393826935,-0.3198983678|H,-1.9449974375,1.1723709118,-1.6181815 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180|||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 9 minutes 50.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:55:02 2017.