Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3264. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_fin al_B3LYP.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity -------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=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=-5,140=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=4,14=-1,18=20,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-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 1.42531 -1.13974 -0.23836 O 2.07741 0.00013 0.274 C 1.42518 1.13989 -0.23845 C 0.29219 0.705 -1.09982 C 0.29223 -0.70503 -1.09975 H -0.06618 -1.34712 -1.90784 H -0.06647 1.34703 -1.90783 O 1.88596 2.2189 0.09788 O 1.88622 -2.21868 0.09801 C -0.9659 -0.76108 1.43886 C -0.96607 0.761 1.43891 C -1.3712 1.35554 0.1344 C -2.30671 0.69828 -0.66363 C -2.30652 -0.69855 -0.66369 C -1.37077 -1.35563 0.13425 H 0.04497 -1.14586 1.74465 H -1.69289 1.13044 2.21576 H -1.21259 2.44141 0.03107 H -2.91512 1.25445 -1.39122 H -2.91479 -1.25483 -1.39131 H -1.21205 -2.44149 0.03097 H -1.69273 -1.13074 2.21561 H 0.04475 1.14598 1.74462 Add virtual bond connecting atoms C12 and C4 Dist= 4.10D+00. Add virtual bond connecting atoms C15 and C5 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4882 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4096 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2205 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.41 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.171 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.1706 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5221 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.4898 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.124 calculate D2E/DX2 analytically ! ! R15 R(10,22) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4898 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.1262 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.124 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3943 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.1022 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3968 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0995 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3943 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0497 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.1014 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.8486 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9169 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 109.0497 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.1 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.8501 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 106.9884 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.4134 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 99.5954 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 125.9926 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 107.4363 calculate D2E/DX2 analytically ! ! A13 A(7,4,12) 89.5895 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.9866 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 120.4103 calculate D2E/DX2 analytically ! ! A16 A(1,5,15) 99.5963 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 125.9891 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 107.4414 calculate D2E/DX2 analytically ! ! A19 A(6,5,15) 89.5991 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 113.521 calculate D2E/DX2 analytically ! ! A21 A(11,10,16) 110.0238 calculate D2E/DX2 analytically ! ! A22 A(11,10,22) 109.1564 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 110.2445 calculate D2E/DX2 analytically ! ! A24 A(15,10,22) 107.3142 calculate D2E/DX2 analytically ! ! A25 A(16,10,22) 106.2856 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 113.5212 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 109.1564 calculate D2E/DX2 analytically ! ! A28 A(10,11,23) 110.0241 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 107.3141 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 110.2445 calculate D2E/DX2 analytically ! ! A31 A(17,11,23) 106.2852 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 99.7799 calculate D2E/DX2 analytically ! ! A33 A(4,12,13) 92.7191 calculate D2E/DX2 analytically ! ! A34 A(4,12,18) 97.565 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 119.7043 calculate D2E/DX2 analytically ! ! A36 A(11,12,18) 115.8561 calculate D2E/DX2 analytically ! ! A37 A(13,12,18) 120.4836 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 118.1208 calculate D2E/DX2 analytically ! ! A39 A(12,13,19) 120.7695 calculate D2E/DX2 analytically ! ! A40 A(14,13,19) 120.3905 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 118.1201 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 120.3911 calculate D2E/DX2 analytically ! ! A43 A(15,14,20) 120.7694 calculate D2E/DX2 analytically ! ! A44 A(5,15,10) 99.7889 calculate D2E/DX2 analytically ! ! A45 A(5,15,14) 92.7272 calculate D2E/DX2 analytically ! ! A46 A(5,15,21) 97.5668 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 119.701 calculate D2E/DX2 analytically ! ! A48 A(10,15,21) 115.8538 calculate D2E/DX2 analytically ! ! A49 A(14,15,21) 120.4817 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.9242 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 178.9413 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.5698 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 153.6637 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,15) -111.1148 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -179.2598 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) -26.1659 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,15) 69.0556 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9229 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -178.9433 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.5665 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,7) -153.677 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 111.1127 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 179.264 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,7) 26.1535 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,12) -69.0568 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.002 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) -151.1639 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,15) 106.1796 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,1) 151.1776 calculate D2E/DX2 analytically ! ! D21 D(7,4,5,6) 0.0157 calculate D2E/DX2 analytically ! ! D22 D(7,4,5,15) -102.6408 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,1) -106.1811 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,6) 102.657 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,15) 0.0005 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,11) -49.9254 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,13) -170.6948 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,18) 68.0648 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,11) 61.4016 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,13) -59.3678 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,18) 179.3918 calculate D2E/DX2 analytically ! ! D32 D(7,4,12,11) -170.7373 calculate D2E/DX2 analytically ! ! D33 D(7,4,12,13) 68.4933 calculate D2E/DX2 analytically ! ! D34 D(7,4,12,18) -52.7471 calculate D2E/DX2 analytically ! ! D35 D(1,5,15,10) 49.9244 calculate D2E/DX2 analytically ! ! D36 D(1,5,15,14) 170.6937 calculate D2E/DX2 analytically ! ! D37 D(1,5,15,21) -68.0661 calculate D2E/DX2 analytically ! ! D38 D(4,5,15,10) -61.4027 calculate D2E/DX2 analytically ! ! D39 D(4,5,15,14) 59.3666 calculate D2E/DX2 analytically ! ! D40 D(4,5,15,21) -179.3932 calculate D2E/DX2 analytically ! ! D41 D(6,5,15,10) 170.735 calculate D2E/DX2 analytically ! ! D42 D(6,5,15,14) -68.4958 calculate D2E/DX2 analytically ! ! D43 D(6,5,15,21) 52.7445 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) 0.0063 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) 119.6631 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,23) -124.0696 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,12) 124.0818 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,17) -116.2614 calculate D2E/DX2 analytically ! ! D49 D(16,10,11,23) 0.006 calculate D2E/DX2 analytically ! ! D50 D(22,10,11,12) -119.6506 calculate D2E/DX2 analytically ! ! D51 D(22,10,11,17) 0.0062 calculate D2E/DX2 analytically ! ! D52 D(22,10,11,23) 116.2736 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,5) 66.0024 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,14) -32.8564 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,21) 169.4228 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,5) -57.9532 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,14) -156.812 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,21) 45.4672 calculate D2E/DX2 analytically ! ! D59 D(22,10,15,5) -173.2969 calculate D2E/DX2 analytically ! ! D60 D(22,10,15,14) 87.8443 calculate D2E/DX2 analytically ! ! D61 D(22,10,15,21) -69.8765 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,4) -65.9988 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) 32.8459 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,18) -169.4129 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,4) 173.3006 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,13) -87.8548 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,18) 69.8864 calculate D2E/DX2 analytically ! ! D68 D(23,11,12,4) 57.9574 calculate D2E/DX2 analytically ! ! D69 D(23,11,12,13) 156.802 calculate D2E/DX2 analytically ! ! D70 D(23,11,12,18) -45.4568 calculate D2E/DX2 analytically ! ! D71 D(4,12,13,14) 68.5514 calculate D2E/DX2 analytically ! ! D72 D(4,12,13,19) -101.7697 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,14) -34.3266 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,19) 155.3523 calculate D2E/DX2 analytically ! ! D75 D(18,12,13,14) 168.9734 calculate D2E/DX2 analytically ! ! D76 D(18,12,13,19) -1.3477 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,15) -0.0028 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,20) -170.3605 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,15) 170.3565 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,20) -0.0013 calculate D2E/DX2 analytically ! ! D81 D(13,14,15,5) -68.5595 calculate D2E/DX2 analytically ! ! D82 D(13,14,15,10) 34.3333 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,21) -168.9882 calculate D2E/DX2 analytically ! ! D84 D(20,14,15,5) 101.7602 calculate D2E/DX2 analytically ! ! D85 D(20,14,15,10) -155.347 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,21) 1.3315 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 1.425313 -1.139741 -0.238356 2 8 0 2.077414 0.000126 0.274002 3 6 0 1.425175 1.139893 -0.238452 4 6 0 0.292187 0.704996 -1.099821 5 6 0 0.292232 -0.705032 -1.099754 6 1 0 -0.066181 -1.347120 -1.907844 7 1 0 -0.066468 1.347030 -1.907828 8 8 0 1.885957 2.218897 0.097880 9 8 0 1.886218 -2.218679 0.098014 10 6 0 -0.965903 -0.761081 1.438863 11 6 0 -0.966069 0.760996 1.438914 12 6 0 -1.371202 1.355539 0.134400 13 6 0 -2.306713 0.698276 -0.663627 14 6 0 -2.306521 -0.698553 -0.663691 15 6 0 -1.370768 -1.355628 0.134250 16 1 0 0.044967 -1.145856 1.744650 17 1 0 -1.692888 1.130440 2.215764 18 1 0 -1.212590 2.441410 0.031072 19 1 0 -2.915119 1.254445 -1.391218 20 1 0 -2.914786 -1.254833 -1.391314 21 1 0 -1.212049 -2.441494 0.030967 22 1 0 -1.692725 -1.130735 2.215608 23 1 0 0.044748 1.145978 1.744621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409625 0.000000 3 C 2.279634 1.409643 0.000000 4 C 2.330054 2.360353 1.488205 0.000000 5 C 1.488238 2.360366 2.330054 1.410028 0.000000 6 H 2.248277 3.342234 3.346079 2.234392 1.092587 7 H 3.346129 3.342269 2.248271 1.092573 2.234415 8 O 3.406714 2.233970 1.220528 2.503295 3.538877 9 O 1.220527 2.233970 3.406725 3.538873 2.503311 10 C 2.945227 3.346359 3.484874 3.190155 2.833835 11 C 3.484931 3.346451 2.945364 2.833994 3.190203 12 C 3.766413 3.708044 2.829355 2.171030 2.921661 13 C 4.181768 4.537305 3.781903 2.635260 2.985632 14 C 3.781818 4.537214 4.181659 2.985539 2.635092 15 C 2.829048 3.707770 3.766143 2.921391 2.170624 16 H 2.416135 2.758065 3.326006 3.402615 2.888962 17 H 4.571609 4.388990 3.968071 3.887754 4.278121 18 H 4.455981 4.104024 2.953709 2.560939 3.666518 19 H 5.089260 5.410329 4.492232 3.267051 3.769828 20 H 4.492106 5.410200 5.089113 3.769692 3.266842 21 H 2.953435 4.103796 4.455769 3.666307 2.560604 22 H 3.967894 4.388921 4.571593 4.278067 3.887532 23 H 3.326059 2.758157 2.416236 2.889038 3.402640 6 7 8 9 10 6 H 0.000000 7 H 2.694150 0.000000 8 O 4.533239 2.931720 0.000000 9 O 2.931714 4.533285 4.437576 0.000000 10 C 3.514739 4.056286 4.337236 3.472328 0.000000 11 C 4.056445 3.514741 3.472449 4.337283 1.522077 12 C 3.630180 2.423448 3.369838 4.836026 2.519121 13 C 3.278979 2.643410 4.524452 5.164242 2.889284 14 C 2.643422 3.278738 5.164144 4.524383 2.494374 15 C 2.423256 3.629827 4.835785 3.369589 1.489771 16 H 3.659723 4.423516 4.174046 2.693059 1.124018 17 H 5.078250 4.438036 4.298640 5.339613 2.170238 18 H 4.407563 2.504116 3.107245 5.596742 3.506947 19 H 3.892492 2.896597 5.118390 6.110094 3.983861 20 H 2.896528 3.892222 6.109962 5.118275 3.471576 21 H 2.503928 4.407289 5.596550 3.106992 2.206025 22 H 4.437942 5.078067 5.339642 4.298449 1.126165 23 H 4.423612 3.659669 2.693133 4.174116 2.179857 11 12 13 14 15 11 C 0.000000 12 C 1.489755 0.000000 13 C 2.494382 1.394282 0.000000 14 C 2.889298 2.393964 1.396829 0.000000 15 C 2.519132 2.711167 2.393976 1.394307 0.000000 16 H 2.179852 3.294756 3.838101 3.395539 2.154460 17 H 1.126166 2.118072 2.975641 3.465981 3.258373 18 H 2.206033 1.102248 2.172148 3.396874 3.801732 19 H 3.471590 2.172881 1.099487 2.171149 3.394784 20 H 3.983875 3.394775 2.171156 1.099486 2.172901 21 H 3.506960 3.801775 3.396897 2.172156 1.102254 22 H 2.170237 3.258276 3.465871 2.975549 2.118085 23 H 1.124019 2.154447 3.395507 3.838063 3.294695 16 17 18 19 20 16 H 0.000000 17 H 2.902346 0.000000 18 H 4.169686 2.592722 0.000000 19 H 4.935304 3.810452 2.516029 0.000000 20 H 4.313501 4.493726 4.310785 2.509278 0.000000 21 H 2.489072 4.214648 4.882904 4.310803 2.516021 22 H 1.800446 2.261175 4.214611 4.493610 3.810344 23 H 2.291834 1.800443 2.489035 4.313475 4.935264 21 22 23 21 H 0.000000 22 H 2.592643 0.000000 23 H 4.169665 2.902424 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425313 -1.139741 -0.238356 2 8 0 2.077414 0.000126 0.274002 3 6 0 1.425175 1.139893 -0.238452 4 6 0 0.292187 0.704996 -1.099821 5 6 0 0.292232 -0.705032 -1.099754 6 1 0 -0.066181 -1.347120 -1.907844 7 1 0 -0.066468 1.347030 -1.907828 8 8 0 1.885957 2.218897 0.097880 9 8 0 1.886218 -2.218679 0.098014 10 6 0 -0.965903 -0.761081 1.438863 11 6 0 -0.966069 0.760996 1.438914 12 6 0 -1.371202 1.355539 0.134400 13 6 0 -2.306713 0.698276 -0.663627 14 6 0 -2.306521 -0.698553 -0.663691 15 6 0 -1.370768 -1.355628 0.134250 16 1 0 0.044967 -1.145856 1.744650 17 1 0 -1.692888 1.130440 2.215764 18 1 0 -1.212590 2.441410 0.031072 19 1 0 -2.915119 1.254445 -1.391218 20 1 0 -2.914786 -1.254833 -1.391314 21 1 0 -1.212049 -2.441494 0.030967 22 1 0 -1.692725 -1.130735 2.215608 23 1 0 0.044748 1.145978 1.744621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200566 0.8807486 0.6753437 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6258415814 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= 215 RedAO= T EigKep= 6.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.667275685 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-01 1.80D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-03 6.87D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.57D-05 6.95D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.59D-08 3.58D-05. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-10 1.47D-06. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-13 4.36D-08. 1 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 1.91D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 401 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) (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) (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 -- -19.19952 -19.14813 -19.14812 -10.32828 -10.32825 Alpha occ. eigenvalues -- -10.23689 -10.23687 -10.23269 -10.23219 -10.21414 Alpha occ. eigenvalues -- -10.21359 -10.21295 -10.21273 -1.11783 -1.04914 Alpha occ. eigenvalues -- -1.00616 -0.88308 -0.81674 -0.77586 -0.77430 Alpha occ. eigenvalues -- -0.68317 -0.63783 -0.62540 -0.60821 -0.57444 Alpha occ. eigenvalues -- -0.53858 -0.50939 -0.49983 -0.48773 -0.46005 Alpha occ. eigenvalues -- -0.45537 -0.44645 -0.43826 -0.43438 -0.42511 Alpha occ. eigenvalues -- -0.42179 -0.40699 -0.39231 -0.37519 -0.36657 Alpha occ. eigenvalues -- -0.35437 -0.34739 -0.31013 -0.30024 -0.26825 Alpha occ. eigenvalues -- -0.25940 -0.24840 Alpha virt. eigenvalues -- -0.07480 -0.05271 0.02762 0.03765 0.06334 Alpha virt. eigenvalues -- 0.09142 0.09467 0.10287 0.11815 0.11830 Alpha virt. eigenvalues -- 0.14670 0.15007 0.16476 0.16833 0.18337 Alpha virt. eigenvalues -- 0.18632 0.20981 0.21568 0.22734 0.24224 Alpha virt. eigenvalues -- 0.27814 0.27979 0.31483 0.31859 0.38206 Alpha virt. eigenvalues -- 0.40630 0.42049 0.45326 0.45592 0.47180 Alpha virt. eigenvalues -- 0.49585 0.50700 0.53050 0.53478 0.53847 Alpha virt. eigenvalues -- 0.55350 0.58181 0.58849 0.60214 0.61783 Alpha virt. eigenvalues -- 0.62767 0.63139 0.64836 0.65629 0.66902 Alpha virt. eigenvalues -- 0.69712 0.70116 0.74151 0.76346 0.77142 Alpha virt. eigenvalues -- 0.77978 0.79361 0.80134 0.80568 0.81250 Alpha virt. eigenvalues -- 0.81678 0.82140 0.83121 0.84670 0.85384 Alpha virt. eigenvalues -- 0.85610 0.87573 0.89079 0.90745 0.93193 Alpha virt. eigenvalues -- 0.93642 0.96994 0.99193 0.99300 1.01844 Alpha virt. eigenvalues -- 1.04158 1.06570 1.08680 1.10276 1.10912 Alpha virt. eigenvalues -- 1.16133 1.16621 1.18244 1.21725 1.23648 Alpha virt. eigenvalues -- 1.25584 1.30225 1.33039 1.35121 1.39776 Alpha virt. eigenvalues -- 1.39870 1.43237 1.44020 1.47993 1.48344 Alpha virt. eigenvalues -- 1.48470 1.50480 1.51134 1.62477 1.63283 Alpha virt. eigenvalues -- 1.70231 1.71150 1.72262 1.73901 1.76389 Alpha virt. eigenvalues -- 1.76529 1.80071 1.81526 1.81602 1.84068 Alpha virt. eigenvalues -- 1.85400 1.86518 1.87017 1.87825 1.89781 Alpha virt. eigenvalues -- 1.94195 1.95164 1.97664 1.99157 2.02476 Alpha virt. eigenvalues -- 2.03039 2.04949 2.05464 2.07149 2.13512 Alpha virt. eigenvalues -- 2.13570 2.15969 2.21840 2.22115 2.26675 Alpha virt. eigenvalues -- 2.26718 2.28373 2.30265 2.31489 2.33079 Alpha virt. eigenvalues -- 2.37697 2.40097 2.42082 2.44982 2.48116 Alpha virt. eigenvalues -- 2.52389 2.54833 2.58497 2.63310 2.64324 Alpha virt. eigenvalues -- 2.65395 2.66280 2.66900 2.69081 2.70842 Alpha virt. eigenvalues -- 2.71838 2.76050 2.80797 2.87487 2.91670 Alpha virt. eigenvalues -- 2.99446 3.01929 3.11690 3.12725 3.20974 Alpha virt. eigenvalues -- 4.05598 4.12202 4.12921 4.20300 4.23150 Alpha virt. eigenvalues -- 4.32111 4.39496 4.40086 4.49621 4.55014 Alpha virt. eigenvalues -- 4.60059 4.76294 4.97893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.368917 0.208811 -0.024149 -0.025109 0.303222 -0.027368 2 O 0.208811 8.371673 0.208792 -0.090841 -0.090842 0.002242 3 C -0.024149 0.208792 4.368884 0.303280 -0.025106 0.003728 4 C -0.025109 -0.090841 0.303280 5.415811 0.346682 -0.030493 5 C 0.303222 -0.090842 -0.025106 0.346682 5.415864 0.367253 6 H -0.027368 0.002242 0.003728 -0.030493 0.367253 0.523929 7 H 0.003728 0.002242 -0.027368 0.367248 -0.030493 -0.002978 8 O 0.000603 -0.076254 0.576264 -0.066257 0.002989 -0.000023 9 O 0.576256 -0.076253 0.000603 0.002989 -0.066256 0.000000 10 C -0.006534 0.000968 0.000982 -0.012688 -0.008577 0.001401 11 C 0.000981 0.000966 -0.006533 -0.008558 -0.012680 0.000135 12 C -0.000218 -0.001365 -0.004692 0.127070 -0.021841 0.001416 13 C 0.000765 -0.000016 0.000832 -0.021924 -0.036642 -0.000327 14 C 0.000834 -0.000016 0.000764 -0.036657 -0.021955 -0.006970 15 C -0.004701 -0.001366 -0.000219 -0.021855 0.127121 -0.016235 16 H 0.010723 -0.000436 -0.000319 0.001408 -0.011767 0.000253 17 H -0.000070 0.000029 0.000267 0.002638 0.000125 0.000008 18 H -0.000018 0.000074 -0.000142 -0.016001 0.001785 -0.000046 19 H 0.000009 0.000000 -0.000042 0.000830 -0.000083 -0.000016 20 H -0.000042 0.000000 0.000009 -0.000083 0.000830 0.001215 21 H -0.000143 0.000074 -0.000018 0.001787 -0.016015 -0.001040 22 H 0.000267 0.000029 -0.000070 0.000125 0.002639 -0.000062 23 H -0.000319 -0.000434 0.010718 -0.011768 0.001408 -0.000032 7 8 9 10 11 12 1 C 0.003728 0.000603 0.576256 -0.006534 0.000981 -0.000218 2 O 0.002242 -0.076254 -0.076253 0.000968 0.000966 -0.001365 3 C -0.027368 0.576264 0.000603 0.000982 -0.006533 -0.004692 4 C 0.367248 -0.066257 0.002989 -0.012688 -0.008558 0.127070 5 C -0.030493 0.002989 -0.066256 -0.008577 -0.012680 -0.021841 6 H -0.002978 -0.000023 0.000000 0.001401 0.000135 0.001416 7 H 0.523918 0.000000 -0.000023 0.000135 0.001399 -0.016216 8 O 0.000000 8.029240 -0.000044 0.000049 -0.004915 -0.000878 9 O -0.000023 -0.000044 8.029232 -0.004917 0.000049 0.000018 10 C 0.000135 0.000049 -0.004917 5.099805 0.319608 -0.036906 11 C 0.001399 -0.004915 0.000049 0.319608 5.099789 0.383938 12 C -0.016216 -0.000878 0.000018 -0.036906 0.383938 4.991779 13 C -0.006962 0.000169 0.000002 -0.029763 -0.032902 0.514153 14 C -0.000327 0.000002 0.000169 -0.032900 -0.029766 -0.038160 15 C 0.001415 0.000018 -0.000877 0.383928 -0.036903 -0.024108 16 H -0.000032 -0.000017 0.005613 0.359668 -0.030294 0.001977 17 H -0.000062 -0.000023 -0.000002 -0.034201 0.372963 -0.038950 18 H -0.001038 0.002827 0.000000 0.005181 -0.044387 0.364660 19 H 0.001214 -0.000001 0.000000 -0.000160 0.005024 -0.048848 20 H -0.000016 0.000000 -0.000001 0.005023 -0.000160 0.005481 21 H -0.000046 0.000000 0.002829 -0.044386 0.005181 0.000228 22 H 0.000008 -0.000002 -0.000023 0.372962 -0.034199 0.002169 23 H 0.000252 0.005614 -0.000017 -0.030294 0.359663 -0.033688 13 14 15 16 17 18 1 C 0.000765 0.000834 -0.004701 0.010723 -0.000070 -0.000018 2 O -0.000016 -0.000016 -0.001366 -0.000436 0.000029 0.000074 3 C 0.000832 0.000764 -0.000219 -0.000319 0.000267 -0.000142 4 C -0.021924 -0.036657 -0.021855 0.001408 0.002638 -0.016001 5 C -0.036642 -0.021955 0.127121 -0.011767 0.000125 0.001785 6 H -0.000327 -0.006970 -0.016235 0.000253 0.000008 -0.000046 7 H -0.006962 -0.000327 0.001415 -0.000032 -0.000062 -0.001038 8 O 0.000169 0.000002 0.000018 -0.000017 -0.000023 0.002827 9 O 0.000002 0.000169 -0.000877 0.005613 -0.000002 0.000000 10 C -0.029763 -0.032900 0.383928 0.359668 -0.034201 0.005181 11 C -0.032902 -0.029766 -0.036903 -0.030294 0.372963 -0.044387 12 C 0.514153 -0.038160 -0.024108 0.001977 -0.038950 0.364660 13 C 4.908073 0.547989 -0.038156 0.000773 -0.005655 -0.037520 14 C 0.547989 4.908149 0.514114 0.003854 0.002019 0.006115 15 C -0.038156 0.514114 4.991859 -0.033693 0.002170 0.000227 16 H 0.000773 0.003854 -0.033693 0.545793 0.003988 -0.000154 17 H -0.005655 0.002019 0.002170 0.003988 0.578731 -0.001407 18 H -0.037520 0.006115 0.000227 -0.000154 -0.001407 0.557267 19 H 0.370386 -0.046133 0.005481 0.000014 -0.000049 -0.006250 20 H -0.046130 0.370387 -0.048848 -0.000162 0.000001 -0.000114 21 H 0.006115 -0.037516 0.364659 -0.001128 -0.000115 0.000000 22 H 0.002019 -0.005656 -0.038945 -0.031510 -0.013724 -0.000115 23 H 0.003854 0.000774 0.001976 -0.010410 -0.031513 -0.001129 19 20 21 22 23 1 C 0.000009 -0.000042 -0.000143 0.000267 -0.000319 2 O 0.000000 0.000000 0.000074 0.000029 -0.000434 3 C -0.000042 0.000009 -0.000018 -0.000070 0.010718 4 C 0.000830 -0.000083 0.001787 0.000125 -0.011768 5 C -0.000083 0.000830 -0.016015 0.002639 0.001408 6 H -0.000016 0.001215 -0.001040 -0.000062 -0.000032 7 H 0.001214 -0.000016 -0.000046 0.000008 0.000252 8 O -0.000001 0.000000 0.000000 -0.000002 0.005614 9 O 0.000000 -0.000001 0.002829 -0.000023 -0.000017 10 C -0.000160 0.005023 -0.044386 0.372962 -0.030294 11 C 0.005024 -0.000160 0.005181 -0.034199 0.359663 12 C -0.048848 0.005481 0.000228 0.002169 -0.033688 13 C 0.370386 -0.046130 0.006115 0.002019 0.003854 14 C -0.046133 0.370387 -0.037516 -0.005656 0.000774 15 C 0.005481 -0.048848 0.364659 -0.038945 0.001976 16 H 0.000014 -0.000162 -0.001128 -0.031510 -0.010410 17 H -0.000049 0.000001 -0.000115 -0.013724 -0.031513 18 H -0.006250 -0.000114 0.000000 -0.000115 -0.001129 19 H 0.581283 -0.006565 -0.000114 0.000001 -0.000162 20 H -0.006565 0.581278 -0.006250 -0.000049 0.000014 21 H -0.000114 -0.006250 0.557277 -0.001409 -0.000154 22 H 0.000001 -0.000049 -0.001409 0.578725 0.003988 23 H -0.000162 0.000014 -0.000154 0.003988 0.545800 Mulliken charges: 1 1 C 0.613555 2 O -0.458080 3 C 0.613534 4 C -0.227635 5 C -0.227661 6 H 0.184011 7 H 0.184001 8 O -0.469362 9 O -0.469350 10 C -0.308386 11 C -0.308398 12 C -0.127020 13 C -0.099136 14 C -0.099116 15 C -0.127063 16 H 0.185857 17 H 0.162832 18 H 0.170183 19 H 0.144181 20 H 0.144182 21 H 0.170183 22 H 0.162830 23 H 0.185858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.613555 2 O -0.458080 3 C 0.613534 4 C -0.043634 5 C -0.043650 8 O -0.469362 9 O -0.469350 10 C 0.040301 11 C 0.040292 12 C 0.043163 13 C 0.045046 14 C 0.045067 15 C 0.043119 APT charges: 1 1 C -0.391472 2 O -0.104811 3 C -0.391467 4 C -0.563405 5 C -0.563400 6 H 0.549928 7 H 0.549900 8 O 0.364221 9 O 0.364238 10 C -0.888020 11 C -0.888041 12 C -0.602918 13 C -0.483956 14 C -0.484009 15 C -0.603011 16 H 0.319347 17 H 0.599178 18 H 0.500100 19 H 0.649503 20 H 0.649486 21 H 0.500103 22 H 0.599171 23 H 0.319335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.391472 2 O -0.104811 3 C -0.391467 4 C -0.013505 5 C -0.013472 8 O 0.364221 9 O 0.364238 10 C 0.030498 11 C 0.030472 12 C -0.102818 13 C 0.165547 14 C 0.165477 15 C -0.102908 Electronic spatial extent (au): = 1860.9098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9075 Y= -0.0006 Z= -1.6676 Tot= 6.1384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6996 YY= -81.8840 ZZ= -68.7247 XY= -0.0010 XZ= -1.3959 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9302 YY= -4.1146 ZZ= 9.0448 XY= -0.0010 XZ= -1.3959 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7403 YYY= -0.0046 ZZZ= 1.3445 XYY= -27.8046 XXY= 0.0033 XXZ= -10.6750 XZZ= 0.6365 YZZ= -0.0005 YYZ= -5.1976 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.1848 YYYY= -835.8988 ZZZZ= -406.0527 XXXY= 0.0002 XXXZ= 10.5233 YYYX= -0.0086 YYYZ= 0.0035 ZZZX= 3.6879 ZZZY= 0.0008 XXYY= -367.3691 XXZZ= -247.2655 YYZZ= -187.7327 XXYZ= 0.0017 YYXZ= 1.3657 ZZXY= 0.0004 N-N= 8.206258415814D+02 E-N=-3.068376669774D+03 KE= 6.069045218901D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 226.718 0.009 236.161 4.695 0.006 136.627 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 0.034811833 -0.017466170 0.011763413 2 8 -0.027672718 -0.000007211 -0.012244507 3 6 0.034797705 0.017474684 0.011762714 4 6 -0.001463474 0.016528060 0.004337919 5 6 -0.001474190 -0.016527339 0.004332432 6 1 0.009057013 0.005661958 0.004029714 7 1 0.009056516 -0.005658315 0.004023917 8 8 -0.023875236 -0.015425261 -0.016243943 9 8 -0.023879840 0.015424505 -0.016245026 10 6 0.007833874 -0.020842746 0.028015522 11 6 0.007834590 0.020843251 0.028017619 12 6 0.013628269 0.013477105 -0.014721007 13 6 -0.020365618 -0.004601233 -0.003243418 14 6 -0.020366334 0.004591234 -0.003233999 15 6 0.013619491 -0.013477922 -0.014719985 16 1 -0.018841259 0.002368644 -0.001963868 17 1 0.011660282 -0.002919760 -0.010955454 18 1 -0.004714860 -0.008924473 0.001363315 19 1 0.006124683 -0.004295332 0.003741168 20 1 0.006123032 0.004297511 0.003741411 21 1 -0.004713627 0.008927629 0.001361350 22 1 0.011660703 0.002923108 -0.010955864 23 1 -0.018840836 -0.002371925 -0.001963421 ------------------------------------------------------------------- Cartesian Forces: Max 0.034811833 RMS 0.013959486 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027130936 RMS 0.006552241 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 --- -0.03073 0.00106 0.00214 0.00514 0.00935 Eigenvalues --- 0.01415 0.01418 0.01464 0.01644 0.01774 Eigenvalues --- 0.02068 0.02357 0.02974 0.03464 0.03475 Eigenvalues --- 0.03620 0.03832 0.03916 0.04119 0.04347 Eigenvalues --- 0.04693 0.04708 0.05175 0.05347 0.07214 Eigenvalues --- 0.07327 0.07618 0.07957 0.08388 0.09082 Eigenvalues --- 0.10574 0.10902 0.11856 0.11976 0.12746 Eigenvalues --- 0.12897 0.14982 0.17884 0.18314 0.22926 Eigenvalues --- 0.24128 0.26467 0.26800 0.27243 0.27727 Eigenvalues --- 0.28071 0.29040 0.29103 0.29415 0.31160 Eigenvalues --- 0.31860 0.32893 0.32969 0.33378 0.33425 Eigenvalues --- 0.34767 0.34902 0.35371 0.40151 0.41396 Eigenvalues --- 0.44576 0.80626 0.81909 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D82 1 0.54236 0.54225 -0.15179 0.15176 -0.14419 D73 D85 D74 D54 D63 1 0.14418 -0.13869 0.13869 0.13838 -0.13837 RFO step: Lambda0=1.435494426D-03 Lambda=-2.19081563D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.03148207 RMS(Int)= 0.00072849 Iteration 2 RMS(Cart)= 0.00075860 RMS(Int)= 0.00017400 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00017400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 -0.00275 0.00000 -0.01444 -0.01447 2.64933 R2 2.81236 -0.00988 0.00000 -0.01736 -0.01735 2.79501 R3 2.30646 -0.02713 0.00000 -0.03112 -0.03112 2.27534 R4 2.66384 -0.00275 0.00000 -0.01443 -0.01446 2.64938 R5 2.81230 -0.00988 0.00000 -0.01736 -0.01734 2.79496 R6 2.30646 -0.02713 0.00000 -0.03112 -0.03112 2.27534 R7 2.66457 0.00649 0.00000 -0.01827 -0.01809 2.64648 R8 2.06466 -0.00927 0.00000 -0.02068 -0.02068 2.04399 R9 4.10265 0.00511 0.00000 0.15659 0.15663 4.25928 R10 2.06469 -0.00928 0.00000 -0.02070 -0.02070 2.04400 R11 4.10189 0.00512 0.00000 0.15670 0.15674 4.25863 R12 2.87631 0.01626 0.00000 0.04897 0.04897 2.92528 R13 2.81526 0.01369 0.00000 0.03437 0.03437 2.84963 R14 2.12409 -0.01829 0.00000 -0.05014 -0.05014 2.07395 R15 2.12814 -0.01604 0.00000 -0.04586 -0.04586 2.08228 R16 2.81523 0.01369 0.00000 0.03438 0.03438 2.84960 R17 2.12815 -0.01604 0.00000 -0.04586 -0.04586 2.08229 R18 2.12409 -0.01829 0.00000 -0.05014 -0.05014 2.07395 R19 2.63481 0.01068 0.00000 -0.00346 -0.00352 2.63129 R20 2.08295 -0.00960 0.00000 -0.02369 -0.02369 2.05925 R21 2.63962 -0.00590 0.00000 0.00745 0.00732 2.64695 R22 2.07773 -0.00804 0.00000 -0.01870 -0.01870 2.05903 R23 2.63486 0.01068 0.00000 -0.00347 -0.00354 2.63132 R24 2.07773 -0.00804 0.00000 -0.01870 -0.01870 2.05903 R25 2.08296 -0.00960 0.00000 -0.02370 -0.02370 2.05925 A1 1.90328 -0.00751 0.00000 -0.01335 -0.01358 1.88970 A2 2.02635 0.02483 0.00000 0.07254 0.07253 2.09888 A3 2.35355 -0.01732 0.00000 -0.05914 -0.05913 2.29442 A4 1.88351 0.01067 0.00000 0.01521 0.01498 1.89849 A5 1.90328 -0.00751 0.00000 -0.01336 -0.01358 1.88969 A6 2.02633 0.02483 0.00000 0.07254 0.07253 2.09885 A7 2.35358 -0.01731 0.00000 -0.05913 -0.05912 2.29446 A8 1.86730 0.00215 0.00000 0.00538 0.00526 1.87256 A9 2.10161 -0.00179 0.00000 -0.00668 -0.00666 2.09495 A10 1.73827 0.00108 0.00000 -0.00352 -0.00343 1.73484 A11 2.19899 -0.00189 0.00000 0.00259 0.00262 2.20161 A12 1.87512 0.00009 0.00000 -0.00486 -0.00480 1.87031 A13 1.56363 0.00159 0.00000 0.00430 0.00431 1.56794 A14 1.86727 0.00215 0.00000 0.00537 0.00525 1.87252 A15 2.10156 -0.00179 0.00000 -0.00668 -0.00666 2.09490 A16 1.73828 0.00108 0.00000 -0.00352 -0.00342 1.73486 A17 2.19892 -0.00189 0.00000 0.00261 0.00263 2.20156 A18 1.87521 0.00009 0.00000 -0.00485 -0.00479 1.87041 A19 1.56380 0.00158 0.00000 0.00427 0.00428 1.56808 A20 1.98132 -0.00328 0.00000 -0.00751 -0.00757 1.97375 A21 1.92028 0.00248 0.00000 0.01746 0.01741 1.93769 A22 1.90514 0.00270 0.00000 0.00450 0.00449 1.90963 A23 1.92413 0.00082 0.00000 0.00421 0.00421 1.92834 A24 1.87299 -0.00026 0.00000 -0.00860 -0.00859 1.86439 A25 1.85503 -0.00248 0.00000 -0.01109 -0.01113 1.84390 A26 1.98132 -0.00328 0.00000 -0.00752 -0.00757 1.97375 A27 1.90514 0.00270 0.00000 0.00449 0.00449 1.90963 A28 1.92028 0.00248 0.00000 0.01747 0.01742 1.93770 A29 1.87298 -0.00026 0.00000 -0.00859 -0.00858 1.86440 A30 1.92413 0.00082 0.00000 0.00420 0.00421 1.92834 A31 1.85503 -0.00248 0.00000 -0.01109 -0.01113 1.84390 A32 1.74149 0.00174 0.00000 -0.00967 -0.00982 1.73167 A33 1.61825 0.00218 0.00000 0.01652 0.01648 1.63473 A34 1.70283 0.00019 0.00000 0.00124 0.00143 1.70426 A35 2.08923 -0.00023 0.00000 -0.00078 -0.00063 2.08860 A36 2.02207 -0.00084 0.00000 0.00265 0.00262 2.02469 A37 2.10283 -0.00055 0.00000 -0.00532 -0.00546 2.09737 A38 2.06160 0.00131 0.00000 0.00719 0.00708 2.06868 A39 2.10783 -0.00071 0.00000 -0.00572 -0.00593 2.10190 A40 2.10121 -0.00100 0.00000 -0.00671 -0.00694 2.09427 A41 2.06159 0.00131 0.00000 0.00719 0.00708 2.06866 A42 2.10122 -0.00100 0.00000 -0.00672 -0.00695 2.09427 A43 2.10782 -0.00071 0.00000 -0.00571 -0.00592 2.10190 A44 1.74165 0.00173 0.00000 -0.00970 -0.00985 1.73180 A45 1.61840 0.00218 0.00000 0.01650 0.01646 1.63485 A46 1.70286 0.00019 0.00000 0.00123 0.00141 1.70428 A47 2.08918 -0.00023 0.00000 -0.00077 -0.00062 2.08855 A48 2.02203 -0.00084 0.00000 0.00266 0.00263 2.02466 A49 2.10280 -0.00055 0.00000 -0.00532 -0.00546 2.09735 D1 -0.01613 -0.00341 0.00000 -0.03950 -0.03999 -0.05612 D2 3.12312 -0.00203 0.00000 -0.02053 -0.01940 3.10372 D3 0.00995 0.00203 0.00000 0.02422 0.02430 0.03424 D4 2.68194 -0.00127 0.00000 0.02784 0.02778 2.70972 D5 -1.93932 0.00085 0.00000 0.02926 0.02930 -1.91002 D6 -3.12867 0.00020 0.00000 -0.00010 0.00029 -3.12838 D7 -0.45668 -0.00311 0.00000 0.00353 0.00378 -0.45290 D8 1.20525 -0.00098 0.00000 0.00495 0.00529 1.21054 D9 0.01611 0.00341 0.00000 0.03949 0.03999 0.05609 D10 -3.12315 0.00203 0.00000 0.02054 0.01941 -3.10374 D11 -0.00989 -0.00203 0.00000 -0.02420 -0.02428 -0.03417 D12 -2.68217 0.00127 0.00000 -0.02780 -0.02774 -2.70991 D13 1.93928 -0.00085 0.00000 -0.02926 -0.02929 1.90999 D14 3.12875 -0.00019 0.00000 0.00009 -0.00030 3.12845 D15 0.45646 0.00311 0.00000 -0.00351 -0.00376 0.45270 D16 -1.20527 0.00098 0.00000 -0.00496 -0.00531 -1.21057 D17 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D18 -2.63831 0.00340 0.00000 -0.00074 -0.00062 -2.63893 D19 1.85318 0.00214 0.00000 -0.00372 -0.00366 1.84953 D20 2.63855 -0.00340 0.00000 0.00071 0.00058 2.63913 D21 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00025 D22 -1.79142 -0.00126 0.00000 -0.00300 -0.00307 -1.79449 D23 -1.85321 -0.00215 0.00000 0.00371 0.00365 -1.84956 D24 1.79170 0.00126 0.00000 0.00297 0.00304 1.79474 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -0.87136 0.00002 0.00000 0.01154 0.01154 -0.85982 D27 -2.97919 -0.00052 0.00000 0.01009 0.01005 -2.96914 D28 1.18795 -0.00038 0.00000 0.01229 0.01228 1.20023 D29 1.07166 0.00283 0.00000 0.01451 0.01445 1.08611 D30 -1.03616 0.00229 0.00000 0.01306 0.01296 -1.02321 D31 3.13098 0.00243 0.00000 0.01526 0.01519 -3.13702 D32 -2.97993 0.00144 0.00000 0.01784 0.01781 -2.96212 D33 1.19543 0.00090 0.00000 0.01639 0.01632 1.21175 D34 -0.92061 0.00104 0.00000 0.01859 0.01855 -0.90206 D35 0.87134 -0.00002 0.00000 -0.01153 -0.01153 0.85981 D36 2.97917 0.00052 0.00000 -0.01008 -0.01004 2.96913 D37 -1.18798 0.00038 0.00000 -0.01229 -0.01227 -1.20025 D38 -1.07168 -0.00282 0.00000 -0.01450 -0.01444 -1.08612 D39 1.03614 -0.00229 0.00000 -0.01305 -0.01295 1.02319 D40 -3.13100 -0.00242 0.00000 -0.01526 -0.01518 3.13700 D41 2.97989 -0.00144 0.00000 -0.01784 -0.01781 2.96208 D42 -1.19548 -0.00090 0.00000 -0.01638 -0.01632 -1.21179 D43 0.92056 -0.00104 0.00000 -0.01859 -0.01855 0.90202 D44 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D45 2.08852 -0.00057 0.00000 -0.01263 -0.01263 2.07588 D46 -2.16542 -0.00059 0.00000 -0.01350 -0.01347 -2.17889 D47 2.16564 0.00059 0.00000 0.01349 0.01346 2.17909 D48 -2.02914 0.00002 0.00000 0.00087 0.00084 -2.02831 D49 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D50 -2.08830 0.00057 0.00000 0.01262 0.01262 -2.07568 D51 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D52 2.02936 -0.00002 0.00000 -0.00087 -0.00084 2.02851 D53 1.15196 0.00019 0.00000 0.01383 0.01366 1.16562 D54 -0.57345 -0.00337 0.00000 0.00041 0.00035 -0.57310 D55 2.95699 0.00110 0.00000 0.01079 0.01072 2.96771 D56 -1.01147 -0.00130 0.00000 -0.00688 -0.00696 -1.01844 D57 -2.73689 -0.00485 0.00000 -0.02030 -0.02027 -2.75716 D58 0.79355 -0.00038 0.00000 -0.00992 -0.00990 0.78366 D59 -3.02460 0.00136 0.00000 0.00887 0.00879 -3.01581 D60 1.53317 -0.00220 0.00000 -0.00455 -0.00452 1.52865 D61 -1.21957 0.00227 0.00000 0.00583 0.00586 -1.21372 D62 -1.15190 -0.00019 0.00000 -0.01386 -0.01368 -1.16558 D63 0.57327 0.00337 0.00000 -0.00040 -0.00033 0.57293 D64 -2.95681 -0.00111 0.00000 -0.01085 -0.01078 -2.96759 D65 3.02467 -0.00136 0.00000 -0.00889 -0.00882 3.01585 D66 -1.53336 0.00220 0.00000 0.00457 0.00453 -1.52882 D67 1.21975 -0.00227 0.00000 -0.00588 -0.00591 1.21384 D68 1.01155 0.00129 0.00000 0.00685 0.00694 1.01848 D69 2.73671 0.00485 0.00000 0.02031 0.02029 2.75700 D70 -0.79337 0.00038 0.00000 0.00986 0.00984 -0.78353 D71 1.19645 -0.00174 0.00000 -0.00599 -0.00622 1.19023 D72 -1.77622 0.00104 0.00000 0.02957 0.02944 -1.74677 D73 -0.59911 -0.00501 0.00000 -0.00443 -0.00449 -0.60361 D74 2.71141 -0.00224 0.00000 0.03113 0.03117 2.74258 D75 2.94914 -0.00027 0.00000 0.00466 0.00452 2.95366 D76 -0.02352 0.00250 0.00000 0.04022 0.04019 0.01666 D77 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D78 -2.97335 0.00273 0.00000 0.03534 0.03542 -2.93793 D79 2.97328 -0.00273 0.00000 -0.03533 -0.03541 2.93787 D80 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D81 -1.19659 0.00174 0.00000 0.00603 0.00626 -1.19033 D82 0.59923 0.00501 0.00000 0.00443 0.00449 0.60372 D83 -2.94940 0.00028 0.00000 -0.00459 -0.00445 -2.95385 D84 1.77605 -0.00103 0.00000 -0.02954 -0.02941 1.74664 D85 -2.71132 0.00224 0.00000 -0.03115 -0.03119 -2.74250 D86 0.02324 -0.00250 0.00000 -0.04016 -0.04013 -0.01689 Item Value Threshold Converged? Maximum Force 0.027131 0.000450 NO RMS Force 0.006552 0.000300 NO Maximum Displacement 0.134033 0.001800 NO RMS Displacement 0.031397 0.001200 NO Predicted change in Energy=-1.088745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460614 -1.139684 -0.251553 2 8 0 2.074477 0.000132 0.286503 3 6 0 1.460471 1.139864 -0.251631 4 6 0 0.348233 0.700224 -1.121782 5 6 0 0.348276 -0.700230 -1.121720 6 1 0 0.004726 -1.338183 -1.924792 7 1 0 0.004459 1.338124 -1.924795 8 8 0 1.856097 2.238291 0.042809 9 8 0 1.856360 -2.238059 0.042918 10 6 0 -0.972354 -0.774043 1.465270 11 6 0 -0.972506 0.773947 1.465312 12 6 0 -1.394225 1.365261 0.143797 13 6 0 -2.332912 0.700201 -0.640677 14 6 0 -2.332736 -0.700503 -0.640724 15 6 0 -1.393830 -1.365375 0.143673 16 1 0 0.006544 -1.167641 1.767454 17 1 0 -1.686200 1.140111 2.220788 18 1 0 -1.251429 2.439970 0.033904 19 1 0 -2.919762 1.244828 -1.379727 20 1 0 -2.919457 -1.245229 -1.379803 21 1 0 -1.250906 -2.440071 0.033810 22 1 0 -1.686054 -1.140392 2.220649 23 1 0 0.006342 1.167733 1.767417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401967 0.000000 3 C 2.279548 1.401991 0.000000 4 C 2.319473 2.335233 1.479027 0.000000 5 C 1.479056 2.335245 2.319479 1.400455 0.000000 6 H 2.226823 3.311311 3.325565 2.217640 1.081636 7 H 3.325606 3.311349 2.226827 1.081631 2.217663 8 O 3.413762 2.261953 1.204058 2.448587 3.502080 9 O 1.204057 2.261947 3.413773 3.502068 2.448594 10 C 3.000085 3.357382 3.539693 3.257338 2.905517 11 C 3.539729 3.357452 3.000194 2.905656 3.257360 12 C 3.818528 3.730393 2.890754 2.253913 2.983973 13 C 4.234080 4.557942 3.838544 2.723967 3.062904 14 C 3.838469 4.557869 4.234002 3.062850 2.723818 15 C 2.890500 3.730169 3.818315 2.983766 2.253568 16 H 2.488271 2.798795 3.393404 3.457363 2.946622 17 H 4.605689 4.379920 4.001799 3.937663 4.324154 18 H 4.500065 4.132586 3.020962 2.630825 3.708825 19 H 5.113352 5.409991 4.524385 3.323088 3.811809 20 H 4.524280 5.409887 5.113239 3.811714 3.322907 21 H 3.020725 4.132386 4.499887 3.708651 2.630528 22 H 4.001662 4.379875 4.605687 4.324122 3.937470 23 H 3.393424 2.798854 2.488337 2.946680 3.457357 6 7 8 9 10 6 H 0.000000 7 H 2.676307 0.000000 8 O 4.482209 2.847864 0.000000 9 O 2.847843 4.482244 4.476350 0.000000 10 C 3.572879 4.111928 4.370090 3.488273 0.000000 11 C 4.112041 3.572895 3.488382 4.370110 1.547990 12 C 3.680317 2.497224 3.367043 4.853905 2.549684 13 C 3.356861 2.742118 4.514496 5.162429 2.908526 14 C 2.742115 3.356683 5.162369 4.514418 2.508238 15 C 2.497047 3.680038 4.853721 3.366818 1.507957 16 H 3.696183 4.462238 4.242125 2.746204 1.097486 17 H 5.117324 4.481451 4.300867 5.357694 2.178157 18 H 4.437213 2.574456 3.114076 5.616261 3.529387 19 H 3.939755 2.976050 5.081280 6.079947 3.995278 20 H 2.975987 3.939545 6.079857 5.081169 3.479608 21 H 2.574275 4.436985 5.616104 3.113839 2.214118 22 H 4.481354 5.117185 5.357734 4.300707 1.101897 23 H 4.462289 3.696142 2.746263 4.242156 2.195366 11 12 13 14 15 11 C 0.000000 12 C 1.507946 0.000000 13 C 2.508253 1.392421 0.000000 14 C 2.908542 2.400762 1.400705 0.000000 15 C 2.549694 2.730636 2.400767 1.392436 0.000000 16 H 2.195357 3.318736 3.842003 3.389657 2.153326 17 H 1.101898 2.109463 2.966435 3.463253 3.267621 18 H 2.214127 1.089709 2.156724 3.389236 3.809590 19 H 3.479624 2.159373 1.089590 2.162184 3.385613 20 H 3.995294 3.385609 2.162185 1.089590 2.159387 21 H 3.529393 3.809618 3.389245 2.156722 1.089711 22 H 2.178159 3.267533 3.463148 2.966337 2.109465 23 H 1.097487 2.153310 3.389632 3.841970 3.318684 16 17 18 19 20 16 H 0.000000 17 H 2.897691 0.000000 18 H 4.195539 2.580915 0.000000 19 H 4.928288 3.807407 2.491997 0.000000 20 H 4.297992 4.491662 4.285041 2.490057 0.000000 21 H 2.491140 4.217826 4.880041 4.285049 2.491990 22 H 1.752431 2.280503 4.217789 4.491549 3.807300 23 H 2.335375 1.752428 2.491112 4.297969 4.928253 21 22 23 21 H 0.000000 22 H 2.580850 0.000000 23 H 4.195512 2.897769 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467118 -1.139717 -0.210581 2 8 0 2.067513 0.000085 0.342494 3 6 0 1.467027 1.139831 -0.210655 4 6 0 0.376636 0.700218 -1.108045 5 6 0 0.376648 -0.700236 -1.107986 6 1 0 0.053048 -1.338180 -1.919310 7 1 0 0.052839 1.338127 -1.919312 8 8 0 1.855275 2.238249 0.093482 9 8 0 1.855438 -2.238101 0.093583 10 6 0 -1.007552 -0.774027 1.445555 11 6 0 -1.007671 0.773963 1.445598 12 6 0 -1.396570 1.365290 0.114061 13 6 0 -2.315585 0.700252 -0.693387 14 6 0 -2.315439 -0.700452 -0.693435 15 6 0 -1.396231 -1.365346 0.113938 16 1 0 -0.036434 -1.167647 1.771852 17 1 0 -1.739821 1.140140 2.183196 18 1 0 -1.251077 2.439996 0.007736 19 1 0 -2.883968 1.244894 -1.446722 20 1 0 -2.883716 -1.245163 -1.446798 21 1 0 -1.250657 -2.440046 0.007639 22 1 0 -1.739721 -1.140363 2.183053 23 1 0 -0.036585 1.167727 1.771817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020018 0.8699521 0.6677359 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1198057525 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= 215 RedAO= T EigKep= 7.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000002 0.009603 0.000010 Ang= -1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.678114556 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0092 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 0.007779888 -0.001568607 0.001379274 2 8 -0.006987420 -0.000001452 -0.001084947 3 6 0.007776925 0.001570198 0.001380041 4 6 -0.001434810 0.003212414 0.000699715 5 6 -0.001434890 -0.003210256 0.000697044 6 1 0.002865759 0.000620819 0.000322843 7 1 0.002867102 -0.000620485 0.000321172 8 8 -0.003560008 -0.000568356 -0.003083902 9 8 -0.003560337 0.000568262 -0.003083947 10 6 0.001472154 -0.004270482 0.005325114 11 6 0.001471628 0.004271112 0.005325820 12 6 0.004485621 0.001786366 -0.004658667 13 6 -0.006655536 -0.000681945 0.001655176 14 6 -0.006655921 0.000679672 0.001657471 15 6 0.004478582 -0.001788565 -0.004655040 16 1 -0.003107357 -0.000356114 0.000286138 17 1 0.001632349 -0.000378576 -0.001714629 18 1 -0.001916905 -0.001311674 0.000435346 19 1 0.001936496 -0.000855118 -0.000104666 20 1 0.001935881 0.000855749 -0.000104380 21 1 -0.001914369 0.001312291 0.000433789 22 1 0.001632258 0.000379475 -0.001714802 23 1 -0.003107089 0.000355270 0.000286036 ------------------------------------------------------------------- Cartesian Forces: Max 0.007779888 RMS 0.002953109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005484411 RMS 0.001330603 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 --- -0.03073 0.00106 0.00214 0.00514 0.00923 Eigenvalues --- 0.01415 0.01417 0.01464 0.01645 0.01774 Eigenvalues --- 0.02068 0.02357 0.02937 0.03443 0.03474 Eigenvalues --- 0.03619 0.03864 0.03915 0.04117 0.04347 Eigenvalues --- 0.04690 0.04707 0.05175 0.05346 0.07029 Eigenvalues --- 0.07325 0.07617 0.07885 0.08388 0.09076 Eigenvalues --- 0.10574 0.10899 0.11848 0.11965 0.12757 Eigenvalues --- 0.12893 0.14980 0.17882 0.18303 0.22912 Eigenvalues --- 0.24124 0.26515 0.26799 0.27320 0.27727 Eigenvalues --- 0.28060 0.29035 0.29345 0.29415 0.31232 Eigenvalues --- 0.31852 0.32920 0.32969 0.33389 0.33425 Eigenvalues --- 0.34730 0.34902 0.35274 0.40148 0.41395 Eigenvalues --- 0.44535 0.80626 0.82209 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D82 1 0.55088 0.55077 -0.14848 0.14845 -0.14057 D73 D85 D74 D54 D63 1 0.14056 -0.13574 0.13573 0.13433 -0.13431 RFO step: Lambda0=5.750131287D-05 Lambda=-2.26577278D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01926329 RMS(Int)= 0.00037277 Iteration 2 RMS(Cart)= 0.00042997 RMS(Int)= 0.00013758 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64933 -0.00011 0.00000 -0.00411 -0.00413 2.64521 R2 2.79501 -0.00108 0.00000 0.00043 0.00044 2.79545 R3 2.27534 -0.00244 0.00000 -0.00299 -0.00299 2.27234 R4 2.64938 -0.00011 0.00000 -0.00416 -0.00418 2.64520 R5 2.79496 -0.00108 0.00000 0.00049 0.00050 2.79545 R6 2.27534 -0.00244 0.00000 -0.00300 -0.00300 2.27234 R7 2.64648 0.00180 0.00000 -0.00496 -0.00491 2.64157 R8 2.04399 -0.00151 0.00000 -0.00286 -0.00286 2.04112 R9 4.25928 0.00242 0.00000 0.05907 0.05908 4.31835 R10 2.04400 -0.00151 0.00000 -0.00287 -0.00287 2.04112 R11 4.25863 0.00242 0.00000 0.05963 0.05964 4.31826 R12 2.92528 0.00416 0.00000 0.01799 0.01786 2.94313 R13 2.84963 0.00338 0.00000 0.01163 0.01158 2.86121 R14 2.07395 -0.00256 0.00000 -0.00673 -0.00673 2.06722 R15 2.08228 -0.00236 0.00000 -0.00708 -0.00708 2.07521 R16 2.84960 0.00338 0.00000 0.01165 0.01160 2.86121 R17 2.08229 -0.00236 0.00000 -0.00708 -0.00708 2.07521 R18 2.07395 -0.00256 0.00000 -0.00673 -0.00673 2.06722 R19 2.63129 0.00248 0.00000 -0.00209 -0.00204 2.62925 R20 2.05925 -0.00159 0.00000 -0.00435 -0.00435 2.05490 R21 2.64695 -0.00118 0.00000 0.00438 0.00448 2.65143 R22 2.05903 -0.00140 0.00000 -0.00368 -0.00368 2.05535 R23 2.63132 0.00248 0.00000 -0.00212 -0.00207 2.62925 R24 2.05903 -0.00140 0.00000 -0.00368 -0.00368 2.05535 R25 2.05925 -0.00159 0.00000 -0.00436 -0.00436 2.05490 A1 1.88970 -0.00171 0.00000 -0.00339 -0.00390 1.88580 A2 2.09888 0.00548 0.00000 0.02084 0.02109 2.11997 A3 2.29442 -0.00379 0.00000 -0.01753 -0.01728 2.27715 A4 1.89849 0.00242 0.00000 0.00217 0.00137 1.89985 A5 1.88969 -0.00171 0.00000 -0.00338 -0.00389 1.88580 A6 2.09885 0.00548 0.00000 0.02087 0.02112 2.11997 A7 2.29446 -0.00379 0.00000 -0.01757 -0.01731 2.27715 A8 1.87256 0.00045 0.00000 0.00023 -0.00002 1.87254 A9 2.09495 -0.00062 0.00000 -0.01219 -0.01210 2.08286 A10 1.73484 0.00050 0.00000 -0.00110 -0.00099 1.73385 A11 2.20161 -0.00041 0.00000 0.00441 0.00443 2.20604 A12 1.87031 -0.00009 0.00000 -0.00277 -0.00277 1.86754 A13 1.56794 0.00067 0.00000 0.01629 0.01625 1.58419 A14 1.87252 0.00045 0.00000 0.00026 0.00002 1.87254 A15 2.09490 -0.00062 0.00000 -0.01214 -0.01205 2.08285 A16 1.73486 0.00050 0.00000 -0.00113 -0.00101 1.73385 A17 2.20156 -0.00041 0.00000 0.00446 0.00448 2.20604 A18 1.87041 -0.00009 0.00000 -0.00285 -0.00285 1.86756 A19 1.56808 0.00067 0.00000 0.01614 0.01609 1.58417 A20 1.97375 -0.00082 0.00000 -0.00380 -0.00380 1.96995 A21 1.93769 0.00074 0.00000 0.01069 0.01068 1.94836 A22 1.90963 0.00060 0.00000 -0.00237 -0.00242 1.90721 A23 1.92834 0.00025 0.00000 0.00511 0.00508 1.93342 A24 1.86439 -0.00015 0.00000 -0.00624 -0.00627 1.85812 A25 1.84390 -0.00064 0.00000 -0.00425 -0.00422 1.83968 A26 1.97375 -0.00082 0.00000 -0.00380 -0.00380 1.96995 A27 1.90963 0.00060 0.00000 -0.00237 -0.00241 1.90721 A28 1.93770 0.00074 0.00000 0.01068 0.01066 1.94836 A29 1.86440 -0.00015 0.00000 -0.00624 -0.00627 1.85813 A30 1.92834 0.00025 0.00000 0.00511 0.00508 1.93342 A31 1.84390 -0.00064 0.00000 -0.00424 -0.00422 1.83968 A32 1.73167 0.00039 0.00000 -0.00064 -0.00059 1.73107 A33 1.63473 0.00110 0.00000 0.01645 0.01643 1.65116 A34 1.70426 0.00014 0.00000 0.01177 0.01185 1.71611 A35 2.08860 -0.00028 0.00000 -0.00500 -0.00502 2.08359 A36 2.02469 -0.00013 0.00000 0.00229 0.00210 2.02679 A37 2.09737 -0.00026 0.00000 -0.00860 -0.00884 2.08854 A38 2.06868 0.00029 0.00000 0.00104 0.00095 2.06962 A39 2.10190 -0.00026 0.00000 -0.00410 -0.00454 2.09736 A40 2.09427 -0.00025 0.00000 -0.00542 -0.00588 2.08839 A41 2.06866 0.00029 0.00000 0.00105 0.00096 2.06962 A42 2.09427 -0.00025 0.00000 -0.00543 -0.00588 2.08839 A43 2.10190 -0.00026 0.00000 -0.00410 -0.00454 2.09736 A44 1.73180 0.00039 0.00000 -0.00075 -0.00070 1.73110 A45 1.63485 0.00110 0.00000 0.01635 0.01632 1.65118 A46 1.70428 0.00014 0.00000 0.01173 0.01181 1.71609 A47 2.08855 -0.00028 0.00000 -0.00496 -0.00497 2.08358 A48 2.02466 -0.00013 0.00000 0.00232 0.00213 2.02679 A49 2.09735 -0.00026 0.00000 -0.00857 -0.00881 2.08854 D1 -0.05612 -0.00154 0.00000 -0.06326 -0.06329 -0.11941 D2 3.10372 -0.00092 0.00000 -0.05914 -0.05910 3.04462 D3 0.03424 0.00089 0.00000 0.03846 0.03839 0.07264 D4 2.70972 -0.00030 0.00000 0.02630 0.02631 2.73603 D5 -1.91002 0.00065 0.00000 0.04193 0.04189 -1.86813 D6 -3.12838 0.00031 0.00000 0.03429 0.03427 -3.09411 D7 -0.45290 -0.00088 0.00000 0.02213 0.02219 -0.43072 D8 1.21054 0.00007 0.00000 0.03777 0.03777 1.24831 D9 0.05609 0.00154 0.00000 0.06329 0.06332 0.11941 D10 -3.10374 0.00092 0.00000 0.05917 0.05913 -3.04461 D11 -0.03417 -0.00089 0.00000 -0.03855 -0.03848 -0.07265 D12 -2.70991 0.00030 0.00000 -0.02612 -0.02613 -2.73605 D13 1.90999 -0.00065 0.00000 -0.04194 -0.04190 1.86809 D14 3.12845 -0.00031 0.00000 -0.03438 -0.03435 3.09410 D15 0.45270 0.00088 0.00000 -0.02195 -0.02201 0.43070 D16 -1.21057 -0.00007 0.00000 -0.03777 -0.03777 -1.24835 D17 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D18 -2.63893 0.00133 0.00000 0.01899 0.01907 -2.61986 D19 1.84953 0.00071 0.00000 -0.00228 -0.00225 1.84728 D20 2.63913 -0.00133 0.00000 -0.01917 -0.01925 2.61988 D21 0.00025 0.00000 0.00000 -0.00023 -0.00023 0.00001 D22 -1.79449 -0.00062 0.00000 -0.02150 -0.02155 -1.81603 D23 -1.84956 -0.00071 0.00000 0.00234 0.00231 -1.84725 D24 1.79474 0.00062 0.00000 0.02128 0.02132 1.81607 D25 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D26 -0.85982 0.00010 0.00000 0.00647 0.00666 -0.85316 D27 -2.96914 0.00007 0.00000 0.00798 0.00813 -2.96101 D28 1.20023 0.00010 0.00000 0.01171 0.01177 1.21201 D29 1.08611 0.00076 0.00000 0.00545 0.00542 1.09153 D30 -1.02321 0.00073 0.00000 0.00696 0.00689 -1.01632 D31 -3.13702 0.00076 0.00000 0.01069 0.01054 -3.12649 D32 -2.96212 0.00056 0.00000 0.01588 0.01594 -2.94618 D33 1.21175 0.00053 0.00000 0.01739 0.01740 1.22915 D34 -0.90206 0.00056 0.00000 0.02112 0.02105 -0.88101 D35 0.85981 -0.00010 0.00000 -0.00648 -0.00667 0.85314 D36 2.96913 -0.00007 0.00000 -0.00799 -0.00813 2.96099 D37 -1.20025 -0.00010 0.00000 -0.01171 -0.01178 -1.21203 D38 -1.08612 -0.00076 0.00000 -0.00547 -0.00544 -1.09156 D39 1.02319 -0.00073 0.00000 -0.00697 -0.00690 1.01629 D40 3.13700 -0.00076 0.00000 -0.01070 -0.01055 3.12646 D41 2.96208 -0.00056 0.00000 -0.01587 -0.01592 2.94615 D42 -1.21179 -0.00053 0.00000 -0.01737 -0.01739 -1.22918 D43 0.90202 -0.00056 0.00000 -0.02110 -0.02103 0.88099 D44 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D45 2.07588 -0.00030 0.00000 -0.01197 -0.01196 2.06392 D46 -2.17889 -0.00029 0.00000 -0.01235 -0.01236 -2.19126 D47 2.17909 0.00029 0.00000 0.01224 0.01225 2.19135 D48 -2.02831 -0.00002 0.00000 0.00033 0.00034 -2.02796 D49 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D50 -2.07568 0.00030 0.00000 0.01185 0.01185 -2.06383 D51 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00005 D52 2.02851 0.00002 0.00000 -0.00043 -0.00045 2.02806 D53 1.16562 0.00019 0.00000 0.00491 0.00488 1.17050 D54 -0.57310 -0.00128 0.00000 -0.01263 -0.01263 -0.58574 D55 2.96771 0.00052 0.00000 0.01863 0.01868 2.98639 D56 -1.01844 -0.00037 0.00000 -0.01037 -0.01042 -1.02885 D57 -2.75716 -0.00184 0.00000 -0.02791 -0.02793 -2.78508 D58 0.78366 -0.00003 0.00000 0.00335 0.00339 0.78705 D59 -3.01581 0.00034 0.00000 -0.00451 -0.00453 -3.02034 D60 1.52865 -0.00113 0.00000 -0.02205 -0.02204 1.50661 D61 -1.21372 0.00068 0.00000 0.00921 0.00928 -1.20444 D62 -1.16558 -0.00019 0.00000 -0.00498 -0.00495 -1.17053 D63 0.57293 0.00128 0.00000 0.01274 0.01274 0.58567 D64 -2.96759 -0.00053 0.00000 -0.01880 -0.01885 -2.98644 D65 3.01585 -0.00034 0.00000 0.00443 0.00446 3.02031 D66 -1.52882 0.00113 0.00000 0.02215 0.02214 -1.50668 D67 1.21384 -0.00068 0.00000 -0.00938 -0.00944 1.20440 D68 1.01848 0.00037 0.00000 0.01029 0.01033 1.02882 D69 2.75700 0.00184 0.00000 0.02801 0.02802 2.78502 D70 -0.78353 0.00003 0.00000 -0.00352 -0.00357 -0.78709 D71 1.19023 -0.00065 0.00000 -0.00699 -0.00703 1.18320 D72 -1.74677 0.00060 0.00000 0.04036 0.04036 -1.70641 D73 -0.60361 -0.00171 0.00000 -0.01511 -0.01513 -0.61874 D74 2.74258 -0.00046 0.00000 0.03224 0.03226 2.77484 D75 2.95366 0.00014 0.00000 0.01520 0.01503 2.96870 D76 0.01666 0.00139 0.00000 0.06255 0.06242 0.07909 D77 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D78 -2.93793 0.00125 0.00000 0.04700 0.04701 -2.89093 D79 2.93787 -0.00125 0.00000 -0.04692 -0.04693 2.89094 D80 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D81 -1.19033 0.00066 0.00000 0.00706 0.00710 -1.18323 D82 0.60372 0.00171 0.00000 0.01501 0.01503 0.61875 D83 -2.95385 -0.00013 0.00000 -0.01503 -0.01485 -2.96871 D84 1.74664 -0.00060 0.00000 -0.04025 -0.04025 1.70638 D85 -2.74250 0.00046 0.00000 -0.03230 -0.03233 -2.77483 D86 -0.01689 -0.00139 0.00000 -0.06234 -0.06221 -0.07910 Item Value Threshold Converged? Maximum Force 0.005484 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.080301 0.001800 NO RMS Displacement 0.019270 0.001200 NO Predicted change in Energy=-1.179974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476583 -1.138417 -0.258846 2 8 0 2.051532 0.000180 0.317717 3 6 0 1.476425 1.138673 -0.258885 4 6 0 0.367450 0.698962 -1.133601 5 6 0 0.367553 -0.698894 -1.133581 6 1 0 0.044130 -1.339843 -1.940570 7 1 0 0.043921 1.339841 -1.940605 8 8 0 1.875150 2.243101 0.000339 9 8 0 1.875461 -2.242779 0.000424 10 6 0 -0.975594 -0.778795 1.475698 11 6 0 -0.975694 0.778645 1.475703 12 6 0 -1.402887 1.367051 0.147644 13 6 0 -2.353621 0.701369 -0.619691 14 6 0 -2.353499 -0.701709 -0.619710 15 6 0 -1.402658 -1.367244 0.147617 16 1 0 -0.006966 -1.182023 1.785284 17 1 0 -1.694736 1.141104 2.222388 18 1 0 -1.279642 2.441902 0.038308 19 1 0 -2.918969 1.239483 -1.377174 20 1 0 -2.918748 -1.239901 -1.377211 21 1 0 -1.279231 -2.442073 0.038261 22 1 0 -1.694629 -1.141353 2.222343 23 1 0 -0.007102 1.181993 1.785246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399784 0.000000 3 C 2.277090 1.399781 0.000000 4 C 2.317614 2.330398 1.479289 0.000000 5 C 1.479287 2.330399 2.317615 1.397856 0.000000 6 H 2.218262 3.305327 3.320026 2.216407 1.080115 7 H 3.320029 3.305331 2.218268 1.080117 2.216408 8 O 3.414776 2.272121 1.202472 2.437897 3.494847 9 O 1.202473 2.272123 3.414776 3.494847 2.437896 10 C 3.025085 3.333349 3.563406 3.285723 2.935773 11 C 3.563347 3.333322 3.025112 2.935788 3.285695 12 C 3.838482 3.718908 2.916823 2.285175 3.007345 13 C 4.264444 4.558045 3.871778 2.769176 3.103160 14 C 3.871752 4.558039 4.264448 3.103148 2.769150 15 C 2.916779 3.718899 3.838487 3.007326 2.285127 16 H 2.526120 2.790837 3.429972 3.492589 2.982189 17 H 4.627094 4.354768 4.026535 3.963680 4.347545 18 H 4.528108 4.139662 3.063108 2.669104 3.735127 19 H 5.121127 5.395777 4.536542 3.339467 3.823332 20 H 4.536516 5.395765 5.121115 3.823302 3.339434 21 H 3.063054 4.139647 4.528098 3.735093 2.669042 22 H 4.026523 4.354816 4.627158 4.347561 3.963658 23 H 3.429860 2.790753 2.526104 2.982160 3.492514 6 7 8 9 10 6 H 0.000000 7 H 2.679684 0.000000 8 O 4.467353 2.817187 0.000000 9 O 2.817184 4.467359 4.485880 0.000000 10 C 3.609085 4.147186 4.408546 3.528200 0.000000 11 C 4.147162 3.609116 3.528263 4.408461 1.557440 12 C 3.712380 2.540625 3.396276 4.878536 2.559484 13 C 3.414744 2.810812 4.543554 5.190153 2.912130 14 C 2.810785 3.414720 5.190167 4.543519 2.509043 15 C 2.540565 3.712353 4.878556 3.396217 1.514086 16 H 3.729545 4.499404 4.296494 2.802581 1.093927 17 H 5.148686 4.515853 4.346951 5.397601 2.181908 18 H 4.468772 2.623443 3.161277 5.648216 3.539976 19 H 3.968664 3.017655 5.088061 6.083624 3.998629 20 H 3.017617 3.968614 6.083618 5.088034 3.482464 21 H 2.623350 4.468726 5.648222 3.161207 2.219214 22 H 4.515808 5.148690 5.397699 4.346908 1.098152 23 H 4.499332 3.729542 2.802627 4.296359 2.208730 11 12 13 14 15 11 C 0.000000 12 C 1.514086 0.000000 13 C 2.509050 1.391341 0.000000 14 C 2.912138 2.402553 1.403078 0.000000 15 C 2.559482 2.734294 2.402551 1.391339 0.000000 16 H 2.208731 3.335901 3.851994 3.394247 2.159680 17 H 1.098151 2.107318 2.950409 3.450717 3.268301 18 H 2.219215 1.087405 2.148453 3.386510 3.812699 19 H 3.482471 2.154031 1.087642 2.159105 3.379232 20 H 3.998639 3.379233 2.159105 1.087643 2.154030 21 H 3.539971 3.812699 3.386508 2.148451 1.087405 22 H 2.181909 3.268268 3.450660 2.950366 2.107312 23 H 1.093927 2.159676 3.394241 3.851977 3.335868 16 17 18 19 20 16 H 0.000000 17 H 2.904573 0.000000 18 H 4.219534 2.575769 0.000000 19 H 4.934024 3.803324 2.477255 0.000000 20 H 4.299210 4.486034 4.271539 2.479385 0.000000 21 H 2.501694 4.216895 4.883975 4.271539 2.477255 22 H 1.743812 2.282456 4.216864 4.485968 3.803284 23 H 2.364016 1.743810 2.501704 4.299206 4.934004 21 22 23 21 H 0.000000 22 H 2.575780 0.000000 23 H 4.219493 2.904606 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484391 -1.138558 -0.196040 2 8 0 2.037314 -0.000025 0.401800 3 6 0 1.484442 1.138532 -0.196037 4 6 0 0.409170 0.698938 -1.111922 5 6 0 0.409145 -0.698918 -1.111927 6 1 0 0.116297 -1.339823 -1.930542 7 1 0 0.116333 1.339861 -1.930528 8 8 0 1.873218 2.242918 0.078049 9 8 0 1.873117 -2.242962 0.078051 10 6 0 -1.031362 -0.778742 1.444893 11 6 0 -1.031319 0.778697 1.444928 12 6 0 -1.408121 1.367166 0.101729 13 6 0 -2.329331 0.701585 -0.700895 14 6 0 -2.329336 -0.701492 -0.700938 15 6 0 -1.408140 -1.367128 0.101653 16 1 0 -0.075122 -1.182064 1.790745 17 1 0 -1.777950 1.141209 2.164000 18 1 0 -1.280746 2.442008 -0.002864 19 1 0 -2.865689 1.239765 -1.479128 20 1 0 -2.865694 -1.239620 -1.479209 21 1 0 -1.280779 -2.441966 -0.002998 22 1 0 -1.778049 -1.141247 2.163911 23 1 0 -0.075041 1.181952 1.790752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961464 0.8599049 0.6618820 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6508519268 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= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000010 0.004554 0.000031 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.679296956 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 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 0.000116461 -0.000565458 0.000142555 2 8 0.000159877 -0.000001268 0.000167145 3 6 0.000112287 0.000565432 0.000140270 4 6 -0.000128843 0.000581669 -0.000053527 5 6 -0.000131065 -0.000580781 -0.000054059 6 1 0.000379867 0.000058005 -0.000104534 7 1 0.000379446 -0.000058158 -0.000103203 8 8 -0.000106016 -0.000405483 -0.000266437 9 8 -0.000106692 0.000406429 -0.000267045 10 6 0.000107962 -0.000474200 0.000420608 11 6 0.000108836 0.000474316 0.000419921 12 6 0.000488619 -0.000075293 -0.000264120 13 6 -0.000584767 -0.000166279 0.000094608 14 6 -0.000587228 0.000167465 0.000094154 15 6 0.000490304 0.000073073 -0.000263553 16 1 -0.000285799 0.000008542 -0.000015468 17 1 0.000054945 -0.000089002 -0.000072887 18 1 -0.000086018 0.000044217 0.000058566 19 1 -0.000032717 0.000014745 -0.000022204 20 1 -0.000032806 -0.000014671 -0.000022024 21 1 -0.000086524 -0.000044383 0.000058950 22 1 0.000055513 0.000089428 -0.000072812 23 1 -0.000285642 -0.000008344 -0.000014904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587228 RMS 0.000261753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466839 RMS 0.000127614 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03037 0.00106 0.00214 0.00514 0.01000 Eigenvalues --- 0.01415 0.01463 0.01470 0.01701 0.01773 Eigenvalues --- 0.02068 0.02356 0.02891 0.03430 0.03473 Eigenvalues --- 0.03619 0.03894 0.03914 0.04115 0.04349 Eigenvalues --- 0.04682 0.04705 0.05173 0.05344 0.06880 Eigenvalues --- 0.07322 0.07616 0.07860 0.08387 0.09066 Eigenvalues --- 0.10574 0.10892 0.11824 0.11918 0.12751 Eigenvalues --- 0.12883 0.14976 0.17877 0.18302 0.22878 Eigenvalues --- 0.24102 0.26508 0.26799 0.27300 0.27727 Eigenvalues --- 0.28042 0.29027 0.29324 0.29414 0.31243 Eigenvalues --- 0.31853 0.32912 0.32969 0.33391 0.33424 Eigenvalues --- 0.34703 0.34901 0.35201 0.40145 0.41381 Eigenvalues --- 0.44501 0.80622 0.82179 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D73 1 0.55336 0.55331 -0.14842 0.14841 0.13967 D82 D54 D63 D85 D74 1 -0.13966 0.13323 -0.13323 -0.13120 0.13120 RFO step: Lambda0=8.193492823D-07 Lambda=-2.60485636D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00301241 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64521 0.00026 0.00000 0.00085 0.00085 2.64606 R2 2.79545 0.00002 0.00000 0.00029 0.00029 2.79574 R3 2.27234 -0.00047 0.00000 -0.00066 -0.00066 2.27169 R4 2.64520 0.00026 0.00000 0.00086 0.00086 2.64606 R5 2.79545 0.00001 0.00000 0.00028 0.00028 2.79573 R6 2.27234 -0.00047 0.00000 -0.00065 -0.00065 2.27169 R7 2.64157 0.00044 0.00000 0.00000 0.00001 2.64157 R8 2.04112 -0.00007 0.00000 -0.00001 -0.00001 2.04112 R9 4.31835 0.00037 0.00000 0.00947 0.00947 4.32782 R10 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R11 4.31826 0.00037 0.00000 0.00952 0.00952 4.32778 R12 2.94313 0.00028 0.00000 0.00174 0.00174 2.94488 R13 2.86121 0.00022 0.00000 0.00082 0.00082 2.86202 R14 2.06722 -0.00026 0.00000 -0.00082 -0.00082 2.06640 R15 2.07521 -0.00012 0.00000 -0.00041 -0.00041 2.07480 R16 2.86121 0.00022 0.00000 0.00082 0.00082 2.86202 R17 2.07521 -0.00012 0.00000 -0.00041 -0.00041 2.07480 R18 2.06722 -0.00026 0.00000 -0.00082 -0.00082 2.06640 R19 2.62925 0.00042 0.00000 -0.00003 -0.00003 2.62923 R20 2.05490 0.00003 0.00000 0.00013 0.00013 2.05503 R21 2.65143 -0.00008 0.00000 0.00073 0.00073 2.65216 R22 2.05535 0.00004 0.00000 0.00013 0.00013 2.05548 R23 2.62925 0.00042 0.00000 -0.00002 -0.00002 2.62923 R24 2.05535 0.00004 0.00000 0.00013 0.00013 2.05548 R25 2.05490 0.00003 0.00000 0.00013 0.00013 2.05503 A1 1.88580 0.00000 0.00000 0.00006 0.00006 1.88586 A2 2.11997 0.00009 0.00000 0.00051 0.00051 2.12048 A3 2.27715 -0.00009 0.00000 -0.00049 -0.00049 2.27666 A4 1.89985 0.00001 0.00000 -0.00067 -0.00067 1.89918 A5 1.88580 0.00000 0.00000 0.00006 0.00006 1.88586 A6 2.11997 0.00009 0.00000 0.00051 0.00051 2.12048 A7 2.27715 -0.00009 0.00000 -0.00048 -0.00049 2.27666 A8 1.87254 0.00000 0.00000 0.00004 0.00004 1.87257 A9 2.08286 -0.00005 0.00000 -0.00146 -0.00146 2.08140 A10 1.73385 0.00007 0.00000 -0.00079 -0.00079 1.73306 A11 2.20604 -0.00003 0.00000 0.00006 0.00006 2.20610 A12 1.86754 -0.00005 0.00000 -0.00060 -0.00060 1.86694 A13 1.58419 0.00014 0.00000 0.00353 0.00353 1.58771 A14 1.87254 0.00000 0.00000 0.00003 0.00003 1.87257 A15 2.08285 -0.00005 0.00000 -0.00146 -0.00146 2.08139 A16 1.73385 0.00007 0.00000 -0.00079 -0.00079 1.73306 A17 2.20604 -0.00003 0.00000 0.00006 0.00006 2.20610 A18 1.86756 -0.00005 0.00000 -0.00061 -0.00061 1.86695 A19 1.58417 0.00014 0.00000 0.00354 0.00354 1.58771 A20 1.96995 -0.00004 0.00000 -0.00035 -0.00035 1.96960 A21 1.94836 0.00004 0.00000 0.00088 0.00088 1.94924 A22 1.90721 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A23 1.93342 0.00000 0.00000 0.00067 0.00067 1.93409 A24 1.85812 0.00002 0.00000 -0.00045 -0.00045 1.85767 A25 1.83968 -0.00002 0.00000 0.00017 0.00017 1.83985 A26 1.96995 -0.00004 0.00000 -0.00035 -0.00035 1.96960 A27 1.90721 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A28 1.94836 0.00004 0.00000 0.00088 0.00088 1.94924 A29 1.85813 0.00002 0.00000 -0.00046 -0.00046 1.85767 A30 1.93342 0.00000 0.00000 0.00067 0.00067 1.93409 A31 1.83968 -0.00002 0.00000 0.00017 0.00018 1.83985 A32 1.73107 0.00002 0.00000 -0.00025 -0.00025 1.73082 A33 1.65116 0.00020 0.00000 0.00271 0.00271 1.65387 A34 1.71611 -0.00001 0.00000 0.00071 0.00071 1.71682 A35 2.08359 -0.00006 0.00000 -0.00077 -0.00077 2.08282 A36 2.02679 -0.00003 0.00000 -0.00019 -0.00019 2.02660 A37 2.08854 0.00000 0.00000 -0.00044 -0.00044 2.08810 A38 2.06962 -0.00001 0.00000 -0.00003 -0.00004 2.06959 A39 2.09736 0.00002 0.00000 0.00009 0.00009 2.09745 A40 2.08839 -0.00002 0.00000 -0.00023 -0.00023 2.08815 A41 2.06962 -0.00001 0.00000 -0.00003 -0.00004 2.06959 A42 2.08839 -0.00002 0.00000 -0.00023 -0.00023 2.08815 A43 2.09736 0.00002 0.00000 0.00009 0.00009 2.09745 A44 1.73110 0.00002 0.00000 -0.00027 -0.00027 1.73083 A45 1.65118 0.00020 0.00000 0.00270 0.00270 1.65388 A46 1.71609 -0.00001 0.00000 0.00072 0.00072 1.71681 A47 2.08358 -0.00006 0.00000 -0.00076 -0.00076 2.08282 A48 2.02679 -0.00003 0.00000 -0.00019 -0.00019 2.02660 A49 2.08854 0.00000 0.00000 -0.00044 -0.00044 2.08810 D1 -0.11941 -0.00002 0.00000 -0.00339 -0.00339 -0.12280 D2 3.04462 -0.00010 0.00000 -0.00704 -0.00704 3.03757 D3 0.07264 0.00001 0.00000 0.00210 0.00210 0.07474 D4 2.73603 -0.00015 0.00000 -0.00028 -0.00028 2.73576 D5 -1.86813 0.00004 0.00000 0.00307 0.00307 -1.86506 D6 -3.09411 0.00011 0.00000 0.00621 0.00621 -3.08790 D7 -0.43072 -0.00006 0.00000 0.00384 0.00384 -0.42688 D8 1.24831 0.00013 0.00000 0.00719 0.00719 1.25549 D9 0.11941 0.00002 0.00000 0.00338 0.00338 0.12279 D10 -3.04461 0.00010 0.00000 0.00704 0.00704 -3.03758 D11 -0.07265 -0.00001 0.00000 -0.00208 -0.00208 -0.07473 D12 -2.73605 0.00015 0.00000 0.00029 0.00029 -2.73576 D13 1.86809 -0.00003 0.00000 -0.00304 -0.00303 1.86506 D14 3.09410 -0.00011 0.00000 -0.00620 -0.00619 3.08790 D15 0.43070 0.00006 0.00000 -0.00382 -0.00382 0.42687 D16 -1.24835 -0.00013 0.00000 -0.00715 -0.00715 -1.25550 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -2.61986 0.00018 0.00000 0.00312 0.00312 -2.61674 D19 1.84728 0.00006 0.00000 -0.00114 -0.00114 1.84614 D20 2.61988 -0.00018 0.00000 -0.00314 -0.00314 2.61674 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -1.81603 -0.00013 0.00000 -0.00427 -0.00427 -1.82030 D23 -1.84725 -0.00006 0.00000 0.00111 0.00111 -1.84614 D24 1.81607 0.00013 0.00000 0.00424 0.00424 1.82031 D25 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 -0.85316 0.00004 0.00000 0.00116 0.00116 -0.85200 D27 -2.96101 0.00005 0.00000 0.00136 0.00136 -2.95965 D28 1.21201 0.00001 0.00000 0.00109 0.00109 1.21309 D29 1.09153 0.00005 0.00000 0.00071 0.00071 1.09225 D30 -1.01632 0.00006 0.00000 0.00091 0.00091 -1.01541 D31 -3.12649 0.00001 0.00000 0.00064 0.00064 -3.12585 D32 -2.94618 0.00005 0.00000 0.00204 0.00204 -2.94414 D33 1.22915 0.00006 0.00000 0.00224 0.00224 1.23139 D34 -0.88101 0.00002 0.00000 0.00197 0.00197 -0.87905 D35 0.85314 -0.00004 0.00000 -0.00114 -0.00114 0.85200 D36 2.96099 -0.00005 0.00000 -0.00134 -0.00134 2.95965 D37 -1.21203 -0.00001 0.00000 -0.00107 -0.00107 -1.21309 D38 -1.09156 -0.00005 0.00000 -0.00069 -0.00069 -1.09225 D39 1.01629 -0.00006 0.00000 -0.00088 -0.00088 1.01541 D40 3.12646 -0.00001 0.00000 -0.00061 -0.00061 3.12585 D41 2.94615 -0.00005 0.00000 -0.00202 -0.00202 2.94414 D42 -1.22918 -0.00007 0.00000 -0.00221 -0.00221 -1.23139 D43 0.88099 -0.00002 0.00000 -0.00194 -0.00194 0.87905 D44 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D45 2.06392 0.00000 0.00000 -0.00149 -0.00149 2.06243 D46 -2.19126 -0.00001 0.00000 -0.00137 -0.00137 -2.19263 D47 2.19135 0.00001 0.00000 0.00129 0.00129 2.19263 D48 -2.02796 0.00001 0.00000 -0.00016 -0.00016 -2.02812 D49 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D50 -2.06383 0.00000 0.00000 0.00140 0.00140 -2.06243 D51 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D52 2.02806 -0.00001 0.00000 0.00007 0.00007 2.02813 D53 1.17050 0.00006 0.00000 0.00097 0.00097 1.17147 D54 -0.58574 -0.00018 0.00000 -0.00184 -0.00184 -0.58758 D55 2.98639 0.00004 0.00000 0.00160 0.00160 2.98799 D56 -1.02885 0.00003 0.00000 -0.00046 -0.00046 -1.02931 D57 -2.78508 -0.00021 0.00000 -0.00328 -0.00328 -2.78836 D58 0.78705 0.00001 0.00000 0.00016 0.00016 0.78721 D59 -3.02034 0.00004 0.00000 -0.00075 -0.00075 -3.02109 D60 1.50661 -0.00019 0.00000 -0.00357 -0.00356 1.50305 D61 -1.20444 0.00003 0.00000 -0.00012 -0.00012 -1.20457 D62 -1.17053 -0.00006 0.00000 -0.00093 -0.00093 -1.17146 D63 0.58567 0.00018 0.00000 0.00190 0.00190 0.58758 D64 -2.98644 -0.00004 0.00000 -0.00155 -0.00155 -2.98799 D65 3.02031 -0.00004 0.00000 0.00079 0.00079 3.02110 D66 -1.50668 0.00019 0.00000 0.00363 0.00363 -1.50305 D67 1.20440 -0.00003 0.00000 0.00017 0.00017 1.20457 D68 1.02882 -0.00003 0.00000 0.00050 0.00050 1.02932 D69 2.78502 0.00021 0.00000 0.00334 0.00334 2.78836 D70 -0.78709 -0.00001 0.00000 -0.00012 -0.00012 -0.78721 D71 1.18320 -0.00007 0.00000 -0.00095 -0.00095 1.18225 D72 -1.70641 -0.00002 0.00000 -0.00011 -0.00011 -1.70652 D73 -0.61874 -0.00020 0.00000 -0.00210 -0.00210 -0.62084 D74 2.77484 -0.00015 0.00000 -0.00127 -0.00127 2.77357 D75 2.96870 0.00004 0.00000 0.00142 0.00142 2.97011 D76 0.07909 0.00009 0.00000 0.00225 0.00225 0.08134 D77 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D78 -2.89093 0.00005 0.00000 0.00078 0.00078 -2.89015 D79 2.89094 -0.00005 0.00000 -0.00080 -0.00080 2.89015 D80 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 -1.18323 0.00007 0.00000 0.00097 0.00097 -1.18226 D82 0.61875 0.00020 0.00000 0.00210 0.00210 0.62085 D83 -2.96871 -0.00004 0.00000 -0.00141 -0.00141 -2.97011 D84 1.70638 0.00002 0.00000 0.00012 0.00012 1.70651 D85 -2.77483 0.00015 0.00000 0.00126 0.00126 -2.77357 D86 -0.07910 -0.00009 0.00000 -0.00225 -0.00225 -0.08135 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.013971 0.001800 NO RMS Displacement 0.003013 0.001200 NO Predicted change in Energy=-1.262484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478673 -1.138524 -0.258832 2 8 0 2.051141 0.000160 0.321114 3 6 0 1.478504 1.138758 -0.258836 4 6 0 0.370921 0.698964 -1.135525 5 6 0 0.371022 -0.698896 -1.135520 6 1 0 0.051509 -1.339885 -1.944031 7 1 0 0.051314 1.339903 -1.944037 8 8 0 1.879812 2.242838 -0.003753 9 8 0 1.880143 -2.242544 -0.003747 10 6 0 -0.976586 -0.779246 1.476282 11 6 0 -0.976709 0.779115 1.476285 12 6 0 -1.404368 1.367194 0.147739 13 6 0 -2.356909 0.701561 -0.617367 14 6 0 -2.356797 -0.701904 -0.617370 15 6 0 -1.404148 -1.367388 0.147732 16 1 0 -0.009010 -1.183189 1.786686 17 1 0 -1.696795 1.140464 2.222184 18 1 0 -1.282590 2.442319 0.038749 19 1 0 -2.923543 1.239485 -1.374126 20 1 0 -2.923345 -1.239914 -1.374131 21 1 0 -1.282200 -2.442494 0.038738 22 1 0 -1.696614 -1.140711 2.222179 23 1 0 -0.009197 1.183209 1.786689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400234 0.000000 3 C 2.277282 1.400236 0.000000 4 C 2.317771 2.330935 1.479439 0.000000 5 C 1.479441 2.330936 2.317771 1.397860 0.000000 6 H 2.217484 3.305318 3.319618 2.216441 1.080113 7 H 3.319618 3.305318 2.217483 1.080113 2.216441 8 O 3.414613 2.272553 1.202126 2.437458 3.494444 9 O 1.202126 2.272552 3.414614 3.494444 2.437459 10 C 3.027870 3.333019 3.566068 3.289744 2.940070 11 C 3.566072 3.333027 3.027881 2.940082 3.289745 12 C 3.841334 3.720132 2.920348 2.290185 3.011227 13 C 4.269209 4.561097 3.876864 2.776608 3.109882 14 C 3.876857 4.561092 4.269205 3.109881 2.776595 15 C 2.920331 3.720116 3.841321 3.011217 2.290162 16 H 2.529692 2.791493 3.433409 3.496593 2.986344 17 H 4.629560 4.354467 4.029639 3.967944 4.351240 18 H 4.531618 4.142178 3.067812 2.674380 3.739060 19 H 5.126237 5.399744 4.542250 3.347027 3.829936 20 H 4.542239 5.399736 5.126231 3.829931 3.347012 21 H 3.067786 4.142155 4.531600 3.739045 2.674352 22 H 4.029624 4.354458 4.629557 4.351239 3.967929 23 H 3.433418 2.791506 2.529704 2.986355 3.496597 6 7 8 9 10 6 H 0.000000 7 H 2.679787 0.000000 8 O 4.465789 2.814853 0.000000 9 O 2.814853 4.465788 4.485381 0.000000 10 C 3.615223 4.152825 4.413899 3.534491 0.000000 11 C 4.152825 3.615235 3.534503 4.413901 1.558361 12 C 3.717977 2.548584 3.402284 4.882742 2.560319 13 C 3.424618 2.822600 4.549930 5.195853 2.912293 14 C 2.822585 3.424619 5.195852 4.549920 2.508853 15 C 2.548561 3.717969 4.882732 3.402266 1.514518 16 H 3.734497 4.504212 4.302438 2.810122 1.093491 17 H 5.154226 4.522506 4.354554 5.403147 2.181824 18 H 4.473958 2.631742 3.168973 5.652666 3.540992 19 H 3.978552 3.030620 5.094787 6.089159 3.998843 20 H 3.030600 3.978548 6.089156 5.094774 3.482376 21 H 2.631710 4.473945 5.652650 3.168944 2.219532 22 H 4.522489 5.154227 5.403147 4.354535 1.097935 23 H 4.504216 3.734506 2.810133 4.302447 2.209848 11 12 13 14 15 11 C 0.000000 12 C 1.514518 0.000000 13 C 2.508853 1.391326 0.000000 14 C 2.912293 2.402848 1.403464 0.000000 15 C 2.560319 2.734582 2.402848 1.391327 0.000000 16 H 2.209847 3.337308 3.852841 3.394588 2.160211 17 H 1.097935 2.107189 2.948125 3.448621 3.267769 18 H 2.219532 1.087476 2.148229 3.386820 3.813204 19 H 3.482376 2.154130 1.087713 2.159367 3.379408 20 H 3.998843 3.379407 2.159367 1.087713 2.154130 21 H 3.540992 3.813204 3.386820 2.148230 1.087476 22 H 2.181823 3.267767 3.448620 2.948124 2.107190 23 H 1.093492 2.160211 3.394587 3.852840 3.337307 16 17 18 19 20 16 H 0.000000 17 H 2.904761 0.000000 18 H 4.221564 2.575613 0.000000 19 H 4.935036 3.801074 2.477045 0.000000 20 H 4.299690 4.483761 4.271668 2.479399 0.000000 21 H 2.502436 4.216267 4.884813 4.271669 2.477045 22 H 1.743407 2.281175 4.216265 4.483759 3.801073 23 H 2.366398 1.743408 2.502436 4.299689 4.935035 21 22 23 21 H 0.000000 22 H 2.575614 0.000000 23 H 4.221563 2.904761 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486109 -1.138638 -0.193725 2 8 0 2.035601 0.000003 0.408114 3 6 0 1.486106 1.138644 -0.193729 4 6 0 0.413532 0.698930 -1.112957 5 6 0 0.413530 -0.698929 -1.112952 6 1 0 0.125753 -1.339895 -1.933313 7 1 0 0.125754 1.339892 -1.933320 8 8 0 1.877239 2.242694 0.076817 9 8 0 1.877243 -2.242687 0.076823 10 6 0 -1.034939 -0.779182 1.444294 11 6 0 -1.034949 0.779180 1.444296 12 6 0 -1.410415 1.367290 0.100081 13 6 0 -2.332434 0.701726 -0.701602 14 6 0 -2.332424 -0.701738 -0.701605 15 6 0 -1.410394 -1.367292 0.100075 16 1 0 -0.080237 -1.183194 1.792204 17 1 0 -1.783557 1.140581 2.161540 18 1 0 -1.284400 2.442406 -0.004073 19 1 0 -2.869078 1.239692 -1.479886 20 1 0 -2.869061 -1.239708 -1.479891 21 1 0 -1.284366 -2.442407 -0.004082 22 1 0 -1.783542 -1.140594 2.161535 23 1 0 -0.080252 1.183204 1.792206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958433 0.8577715 0.6606928 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1946361442 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000532 -0.000008 Ang= 0.06 deg. 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) = -612.679310679 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 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 0.000026403 0.000062097 -0.000058060 2 8 -0.000003072 0.000000152 -0.000000803 3 6 0.000026791 -0.000061999 -0.000057986 4 6 0.000002242 0.000050589 0.000022655 5 6 0.000002450 -0.000050741 0.000022379 6 1 0.000052943 0.000021059 -0.000025801 7 1 0.000052483 -0.000020868 -0.000025619 8 8 -0.000015446 0.000005427 0.000035783 9 8 -0.000015351 -0.000005632 0.000035743 10 6 -0.000038903 -0.000011509 0.000007563 11 6 -0.000038751 0.000011710 0.000007437 12 6 0.000021227 0.000013458 0.000017633 13 6 -0.000065478 -0.000033618 -0.000029162 14 6 -0.000065550 0.000033619 -0.000028910 15 6 0.000021262 -0.000013545 0.000017527 16 1 0.000017957 -0.000007341 0.000004578 17 1 -0.000000112 -0.000006811 0.000003591 18 1 0.000007788 -0.000008691 0.000006873 19 1 -0.000006945 -0.000000269 0.000014664 20 1 -0.000006984 0.000000241 0.000014690 21 1 0.000007584 0.000008662 0.000007071 22 1 -0.000000370 0.000006677 0.000003640 23 1 0.000017833 0.000007331 0.000004515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065550 RMS 0.000027579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068508 RMS 0.000015330 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03072 0.00106 0.00214 0.00514 0.01162 Eigenvalues --- 0.01415 0.01463 0.01492 0.01749 0.01773 Eigenvalues --- 0.02050 0.02356 0.02823 0.03388 0.03473 Eigenvalues --- 0.03618 0.03914 0.03914 0.04114 0.04346 Eigenvalues --- 0.04605 0.04705 0.05173 0.05331 0.06643 Eigenvalues --- 0.07322 0.07616 0.07845 0.08387 0.09053 Eigenvalues --- 0.10573 0.10892 0.11823 0.11917 0.12746 Eigenvalues --- 0.12884 0.14976 0.17877 0.18299 0.22871 Eigenvalues --- 0.24100 0.26500 0.26799 0.27309 0.27727 Eigenvalues --- 0.28054 0.29027 0.29338 0.29414 0.31237 Eigenvalues --- 0.31851 0.32910 0.32969 0.33389 0.33424 Eigenvalues --- 0.34710 0.34901 0.35212 0.40144 0.41320 Eigenvalues --- 0.44503 0.80622 0.82199 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D73 1 0.55753 0.55740 -0.14609 0.14609 0.13833 D82 D54 D63 D85 D74 1 -0.13832 0.13193 -0.13191 -0.12982 0.12982 RFO step: Lambda0=8.678258924D-09 Lambda=-5.13257814D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038590 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64606 -0.00002 0.00000 -0.00012 -0.00012 2.64594 R2 2.79574 -0.00002 0.00000 -0.00004 -0.00004 2.79570 R3 2.27169 0.00001 0.00000 0.00003 0.00003 2.27172 R4 2.64606 -0.00002 0.00000 -0.00013 -0.00013 2.64594 R5 2.79573 -0.00002 0.00000 -0.00003 -0.00003 2.79571 R6 2.27169 0.00001 0.00000 0.00003 0.00003 2.27172 R7 2.64157 0.00001 0.00000 0.00005 0.00005 2.64162 R8 2.04112 -0.00001 0.00000 0.00002 0.00002 2.04113 R9 4.32782 0.00007 0.00000 0.00072 0.00072 4.32854 R10 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 R11 4.32778 0.00007 0.00000 0.00081 0.00081 4.32859 R12 2.94488 -0.00001 0.00000 0.00006 0.00006 2.94493 R13 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R14 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R15 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R16 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R17 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07478 R18 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R19 2.62923 0.00007 0.00000 0.00013 0.00013 2.62935 R20 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R21 2.65216 -0.00002 0.00000 -0.00001 -0.00001 2.65215 R22 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R23 2.62923 0.00007 0.00000 0.00012 0.00012 2.62935 R24 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R25 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 A1 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A2 2.12048 -0.00001 0.00000 -0.00004 -0.00004 2.12044 A3 2.27666 0.00000 0.00000 -0.00005 -0.00005 2.27661 A4 1.89918 -0.00001 0.00000 -0.00004 -0.00004 1.89914 A5 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A6 2.12048 -0.00001 0.00000 -0.00004 -0.00004 2.12044 A7 2.27666 0.00000 0.00000 -0.00005 -0.00005 2.27661 A8 1.87257 -0.00001 0.00000 -0.00006 -0.00006 1.87251 A9 2.08140 0.00000 0.00000 -0.00013 -0.00013 2.08127 A10 1.73306 0.00000 0.00000 -0.00002 -0.00002 1.73304 A11 2.20610 0.00000 0.00000 -0.00021 -0.00021 2.20589 A12 1.86694 0.00000 0.00000 -0.00006 -0.00006 1.86688 A13 1.58771 0.00002 0.00000 0.00076 0.00076 1.58848 A14 1.87257 -0.00001 0.00000 -0.00005 -0.00005 1.87252 A15 2.08139 0.00000 0.00000 -0.00012 -0.00012 2.08127 A16 1.73306 0.00000 0.00000 -0.00002 -0.00002 1.73304 A17 2.20610 0.00000 0.00000 -0.00020 -0.00020 2.20590 A18 1.86695 0.00000 0.00000 -0.00008 -0.00008 1.86687 A19 1.58771 0.00002 0.00000 0.00075 0.00075 1.58846 A20 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96957 A21 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A22 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A23 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A24 1.85767 0.00001 0.00000 0.00004 0.00004 1.85771 A25 1.83985 0.00000 0.00000 0.00001 0.00001 1.83987 A26 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96957 A27 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A28 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A29 1.85767 0.00001 0.00000 0.00004 0.00004 1.85771 A30 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A31 1.83985 0.00000 0.00000 0.00002 0.00002 1.83987 A32 1.73082 -0.00001 0.00000 -0.00005 -0.00005 1.73077 A33 1.65387 0.00003 0.00000 0.00040 0.00040 1.65427 A34 1.71682 -0.00001 0.00000 -0.00006 -0.00006 1.71676 A35 2.08282 0.00000 0.00000 -0.00011 -0.00011 2.08271 A36 2.02660 -0.00001 0.00000 -0.00006 -0.00006 2.02654 A37 2.08810 0.00000 0.00000 0.00004 0.00004 2.08814 A38 2.06959 -0.00001 0.00000 -0.00004 -0.00004 2.06955 A39 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A40 2.08815 0.00000 0.00000 0.00007 0.00007 2.08822 A41 2.06959 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A42 2.08815 0.00000 0.00000 0.00007 0.00007 2.08822 A43 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A44 1.73083 -0.00001 0.00000 -0.00007 -0.00007 1.73075 A45 1.65388 0.00003 0.00000 0.00038 0.00038 1.65426 A46 1.71681 -0.00001 0.00000 -0.00005 -0.00005 1.71676 A47 2.08282 0.00000 0.00000 -0.00010 -0.00010 2.08272 A48 2.02660 -0.00001 0.00000 -0.00006 -0.00006 2.02654 A49 2.08810 0.00000 0.00000 0.00004 0.00004 2.08814 D1 -0.12280 -0.00001 0.00000 0.00006 0.00006 -0.12274 D2 3.03757 0.00001 0.00000 0.00049 0.00049 3.03807 D3 0.07474 0.00000 0.00000 -0.00004 -0.00004 0.07470 D4 2.73576 -0.00002 0.00000 -0.00077 -0.00077 2.73499 D5 -1.86506 0.00001 0.00000 0.00007 0.00007 -1.86499 D6 -3.08790 -0.00001 0.00000 -0.00053 -0.00053 -3.08843 D7 -0.42688 -0.00003 0.00000 -0.00126 -0.00126 -0.42814 D8 1.25549 -0.00001 0.00000 -0.00042 -0.00042 1.25507 D9 0.12279 0.00001 0.00000 -0.00005 -0.00005 0.12274 D10 -3.03758 -0.00001 0.00000 -0.00049 -0.00049 -3.03807 D11 -0.07473 0.00000 0.00000 0.00002 0.00002 -0.07471 D12 -2.73576 0.00002 0.00000 0.00079 0.00079 -2.73497 D13 1.86506 -0.00001 0.00000 -0.00006 -0.00006 1.86499 D14 3.08790 0.00001 0.00000 0.00052 0.00052 3.08842 D15 0.42687 0.00003 0.00000 0.00129 0.00129 0.42816 D16 -1.25550 0.00001 0.00000 0.00043 0.00043 -1.25507 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D18 -2.61674 0.00002 0.00000 0.00077 0.00077 -2.61597 D19 1.84614 0.00000 0.00000 -0.00007 -0.00007 1.84607 D20 2.61674 -0.00002 0.00000 -0.00080 -0.00080 2.61594 D21 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D22 -1.82030 -0.00002 0.00000 -0.00088 -0.00088 -1.82118 D23 -1.84614 0.00000 0.00000 0.00008 0.00008 -1.84607 D24 1.82031 0.00002 0.00000 0.00084 0.00084 1.82115 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.85200 0.00001 0.00000 0.00017 0.00017 -0.85183 D27 -2.95965 0.00001 0.00000 0.00019 0.00019 -2.95946 D28 1.21309 0.00000 0.00000 0.00007 0.00007 1.21317 D29 1.09225 0.00000 0.00000 0.00008 0.00008 1.09233 D30 -1.01541 0.00000 0.00000 0.00011 0.00011 -1.01530 D31 -3.12585 -0.00001 0.00000 -0.00001 -0.00001 -3.12586 D32 -2.94414 0.00001 0.00000 0.00015 0.00015 -2.94399 D33 1.23139 0.00000 0.00000 0.00018 0.00018 1.23157 D34 -0.87905 -0.00001 0.00000 0.00006 0.00006 -0.87899 D35 0.85200 -0.00001 0.00000 -0.00016 -0.00016 0.85183 D36 2.95965 -0.00001 0.00000 -0.00019 -0.00019 2.95946 D37 -1.21309 0.00000 0.00000 -0.00007 -0.00007 -1.21316 D38 -1.09225 0.00000 0.00000 -0.00007 -0.00007 -1.09232 D39 1.01541 0.00000 0.00000 -0.00010 -0.00010 1.01531 D40 3.12585 0.00001 0.00000 0.00002 0.00002 3.12587 D41 2.94414 -0.00001 0.00000 -0.00014 -0.00014 2.94400 D42 -1.23139 0.00000 0.00000 -0.00017 -0.00017 -1.23156 D43 0.87905 0.00001 0.00000 -0.00005 -0.00005 0.87900 D44 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D45 2.06243 0.00001 0.00000 -0.00003 -0.00003 2.06240 D46 -2.19263 0.00000 0.00000 -0.00003 -0.00003 -2.19266 D47 2.19263 0.00000 0.00000 -0.00001 -0.00001 2.19263 D48 -2.02812 0.00000 0.00000 -0.00002 -0.00002 -2.02814 D49 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D50 -2.06243 -0.00001 0.00000 -0.00001 -0.00001 -2.06244 D51 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D52 2.02813 0.00000 0.00000 -0.00002 -0.00002 2.02810 D53 1.17147 0.00001 0.00000 0.00012 0.00012 1.17159 D54 -0.58758 -0.00002 0.00000 -0.00026 -0.00026 -0.58784 D55 2.98799 0.00000 0.00000 0.00000 0.00000 2.98800 D56 -1.02931 0.00002 0.00000 0.00009 0.00009 -1.02922 D57 -2.78836 -0.00002 0.00000 -0.00028 -0.00028 -2.78865 D58 0.78721 0.00000 0.00000 -0.00002 -0.00002 0.78719 D59 -3.02109 0.00001 0.00000 0.00006 0.00006 -3.02104 D60 1.50305 -0.00002 0.00000 -0.00032 -0.00032 1.50272 D61 -1.20457 0.00000 0.00000 -0.00006 -0.00006 -1.20463 D62 -1.17146 -0.00001 0.00000 -0.00012 -0.00012 -1.17158 D63 0.58758 0.00002 0.00000 0.00029 0.00029 0.58787 D64 -2.98799 0.00000 0.00000 0.00000 0.00000 -2.98799 D65 3.02110 -0.00001 0.00000 -0.00005 -0.00005 3.02105 D66 -1.50305 0.00002 0.00000 0.00036 0.00036 -1.50269 D67 1.20457 0.00000 0.00000 0.00006 0.00006 1.20463 D68 1.02932 -0.00002 0.00000 -0.00009 -0.00009 1.02923 D69 2.78836 0.00002 0.00000 0.00032 0.00032 2.78868 D70 -0.78721 0.00000 0.00000 0.00002 0.00002 -0.78719 D71 1.18225 -0.00001 0.00000 -0.00015 -0.00015 1.18210 D72 -1.70652 -0.00001 0.00000 -0.00044 -0.00044 -1.70696 D73 -0.62084 -0.00002 0.00000 -0.00030 -0.00030 -0.62114 D74 2.77357 -0.00002 0.00000 -0.00060 -0.00060 2.77298 D75 2.97011 0.00000 0.00000 0.00003 0.00003 2.97015 D76 0.08134 0.00000 0.00000 -0.00026 -0.00026 0.08108 D77 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D78 -2.89015 0.00000 0.00000 -0.00029 -0.00029 -2.89044 D79 2.89015 0.00000 0.00000 0.00030 0.00030 2.89044 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.18226 0.00001 0.00000 0.00016 0.00016 -1.18210 D82 0.62085 0.00002 0.00000 0.00028 0.00028 0.62113 D83 -2.97011 0.00000 0.00000 -0.00002 -0.00002 -2.97013 D84 1.70651 0.00001 0.00000 0.00046 0.00046 1.70697 D85 -2.77357 0.00002 0.00000 0.00058 0.00058 -2.77299 D86 -0.08135 0.00000 0.00000 0.00029 0.00029 -0.08106 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001997 0.001800 NO RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-2.522899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478893 -1.138451 -0.258863 2 8 0 2.051295 0.000161 0.321137 3 6 0 1.478721 1.138689 -0.258852 4 6 0 0.371263 0.698982 -1.135715 5 6 0 0.371374 -0.698905 -1.135722 6 1 0 0.052561 -1.339718 -1.944658 7 1 0 0.052371 1.339748 -1.944657 8 8 0 1.879696 2.242807 -0.003327 9 8 0 1.880038 -2.242509 -0.003343 10 6 0 -0.976626 -0.779262 1.476204 11 6 0 -0.976751 0.779129 1.476202 12 6 0 -1.404460 1.367174 0.147645 13 6 0 -2.357332 0.701555 -0.617182 14 6 0 -2.357229 -0.701902 -0.617177 15 6 0 -1.404265 -1.367378 0.147656 16 1 0 -0.009014 -1.183248 1.786578 17 1 0 -1.696832 1.140413 2.222127 18 1 0 -1.282675 2.442285 0.038687 19 1 0 -2.924413 1.239537 -1.373543 20 1 0 -2.924230 -1.239972 -1.373535 21 1 0 -1.282313 -2.442470 0.038697 22 1 0 -1.696634 -1.140660 2.222145 23 1 0 -0.009209 1.183269 1.786594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400172 0.000000 3 C 2.277140 1.400169 0.000000 4 C 2.317731 2.330938 1.479423 0.000000 5 C 1.479419 2.330937 2.317730 1.397887 0.000000 6 H 2.217395 3.305154 3.319394 2.216361 1.080120 7 H 3.319389 3.305149 2.217395 1.080121 2.216359 8 O 3.414506 2.272484 1.202144 2.437431 3.494428 9 O 1.202144 2.272485 3.414504 3.494430 2.437430 10 C 3.028044 3.333165 3.566187 3.290004 2.940361 11 C 3.566196 3.333171 3.028042 2.940353 3.290011 12 C 3.841501 3.720358 2.920647 2.290564 3.011528 13 C 4.269736 4.561622 3.877472 2.777430 3.110629 14 C 3.877474 4.561624 4.269741 3.110631 2.777440 15 C 2.920662 3.720370 3.841514 3.011541 2.290592 16 H 2.529764 2.791568 3.433444 3.496741 2.986490 17 H 4.629661 4.354583 4.029814 3.968246 4.351519 18 H 4.531718 4.142355 3.068094 2.674666 3.739277 19 H 5.127031 5.400524 4.543159 3.348170 3.830970 20 H 4.543160 5.400528 5.127039 3.830976 3.348181 21 H 3.068104 4.142362 4.531726 3.739288 2.674688 22 H 4.029811 4.354570 4.629650 4.351517 3.968259 23 H 3.433471 2.791592 2.529778 2.986500 3.496764 6 7 8 9 10 6 H 0.000000 7 H 2.679466 0.000000 8 O 4.465610 2.814853 0.000000 9 O 2.814855 4.465606 4.485316 0.000000 10 C 3.616024 4.153472 4.413671 3.534215 0.000000 11 C 4.153466 3.616028 3.534211 4.413682 1.558391 12 C 3.718589 2.549673 3.402236 4.882677 2.560332 13 C 3.425868 2.824208 4.550240 5.196116 2.912290 14 C 2.824199 3.425888 5.196120 4.550241 2.508843 15 C 2.549683 3.718614 4.882687 3.402249 1.514527 16 H 3.735023 4.504597 4.302191 2.809692 1.093531 17 H 5.154951 4.523442 4.354247 5.402858 2.181800 18 H 4.474378 2.632791 3.168935 5.652594 3.540973 19 H 3.980088 3.032730 5.095440 6.089732 3.998810 20 H 3.032724 3.980112 6.089740 5.095439 3.482302 21 H 2.632801 4.474398 5.652600 3.168945 2.219489 22 H 4.523445 5.154967 5.402843 4.354245 1.097929 23 H 4.504611 3.735038 2.809698 4.302218 2.209924 11 12 13 14 15 11 C 0.000000 12 C 1.514529 0.000000 13 C 2.508840 1.391393 0.000000 14 C 2.912286 2.402873 1.403457 0.000000 15 C 2.560331 2.734552 2.402873 1.391391 0.000000 16 H 2.209926 3.337368 3.852940 3.394679 2.160253 17 H 1.097929 2.107221 2.947971 3.448463 3.267727 18 H 2.219488 1.087459 2.148300 3.386848 3.813160 19 H 3.482299 2.154196 1.087698 2.159391 3.379482 20 H 3.998806 3.379483 2.159392 1.087698 2.154194 21 H 3.540973 3.813158 3.386847 2.148300 1.087459 22 H 2.181801 3.267744 3.448486 2.947990 2.107222 23 H 1.093531 2.160255 3.394683 3.852945 3.337378 16 17 18 19 20 16 H 0.000000 17 H 2.904795 0.000000 18 H 4.221591 2.575618 0.000000 19 H 4.935160 3.800739 2.477155 0.000000 20 H 4.299770 4.483473 4.271779 2.479509 0.000000 21 H 2.502403 4.216188 4.884755 4.271778 2.477154 22 H 1.743443 2.281074 4.216201 4.483498 3.800759 23 H 2.366517 1.743444 2.502403 4.299772 4.935166 21 22 23 21 H 0.000000 22 H 2.575619 0.000000 23 H 4.221601 2.904781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486329 -1.138573 -0.193810 2 8 0 2.035768 -0.000003 0.408068 3 6 0 1.486333 1.138568 -0.193805 4 6 0 0.413874 0.698944 -1.113184 5 6 0 0.413878 -0.698943 -1.113188 6 1 0 0.126800 -1.339733 -1.933940 7 1 0 0.126816 1.339733 -1.933945 8 8 0 1.877124 2.242655 0.077161 9 8 0 1.877120 -2.242661 0.077156 10 6 0 -1.034950 -0.779190 1.444190 11 6 0 -1.034954 0.779201 1.444184 12 6 0 -1.410488 1.367276 0.099960 13 6 0 -2.332865 0.701729 -0.701440 14 6 0 -2.332870 -0.701728 -0.701433 15 6 0 -1.410505 -1.367276 0.099977 16 1 0 -0.080207 -1.183250 1.792058 17 1 0 -1.783545 1.140543 2.161464 18 1 0 -1.284465 2.442378 -0.004166 19 1 0 -2.869980 1.239753 -1.479338 20 1 0 -2.869990 -1.239757 -1.479324 21 1 0 -1.284480 -2.442377 -0.004145 22 1 0 -1.783524 -1.140531 2.161488 23 1 0 -0.080220 1.183267 1.792067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576444 0.6606260 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1682959457 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000008 0.000002 Ang= 0.00 deg. 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) = -612.679310958 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0092 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 -0.000007267 -0.000012124 0.000005052 2 8 0.000014927 -0.000000245 -0.000008616 3 6 -0.000008077 0.000012199 0.000004660 4 6 0.000008720 0.000008099 -0.000001081 5 6 0.000007675 -0.000008086 -0.000000910 6 1 0.000006144 0.000004715 -0.000002729 7 1 0.000005669 -0.000004690 -0.000002301 8 8 -0.000001437 -0.000005996 0.000009253 9 8 -0.000001587 0.000006114 0.000009189 10 6 -0.000000242 -0.000000480 0.000000392 11 6 0.000000008 0.000000431 0.000000093 12 6 -0.000006966 -0.000000988 0.000003820 13 6 -0.000002629 -0.000007489 -0.000005949 14 6 -0.000003262 0.000007635 -0.000005824 15 6 -0.000006123 0.000000857 0.000003585 16 1 -0.000004096 0.000003555 -0.000002964 17 1 -0.000001910 0.000000962 0.000000659 18 1 0.000005283 0.000001221 -0.000001211 19 1 -0.000001961 0.000001574 -0.000000812 20 1 -0.000001965 -0.000001552 -0.000000803 21 1 0.000005067 -0.000001293 -0.000001040 22 1 -0.000001940 -0.000000896 0.000000535 23 1 -0.000004029 -0.000003522 -0.000002996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014927 RMS 0.000005215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007774 RMS 0.000002900 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03050 0.00107 0.00214 0.00514 0.01015 Eigenvalues --- 0.01415 0.01457 0.01463 0.01675 0.01773 Eigenvalues --- 0.02082 0.02356 0.02893 0.03439 0.03473 Eigenvalues --- 0.03618 0.03914 0.03994 0.04114 0.04322 Eigenvalues --- 0.04442 0.04705 0.05173 0.05318 0.06528 Eigenvalues --- 0.07322 0.07616 0.07842 0.08387 0.09029 Eigenvalues --- 0.10577 0.10892 0.11824 0.11917 0.12730 Eigenvalues --- 0.12884 0.14976 0.17877 0.18339 0.22868 Eigenvalues --- 0.24100 0.26475 0.26799 0.27266 0.27727 Eigenvalues --- 0.28039 0.29027 0.29339 0.29414 0.31237 Eigenvalues --- 0.31844 0.32918 0.32969 0.33393 0.33424 Eigenvalues --- 0.34710 0.34901 0.35228 0.40144 0.41297 Eigenvalues --- 0.44501 0.80622 0.82201 Eigenvectors required to have negative eigenvalues: R11 R9 D82 D18 D73 1 0.56474 0.56276 -0.13917 -0.13882 0.13871 D20 D54 D63 D85 D74 1 0.13815 0.13304 -0.13220 -0.12731 0.12703 RFO step: Lambda0=9.530822520D-10 Lambda=-3.14534882D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010963 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R2 2.79570 0.00000 0.00000 0.00002 0.00002 2.79572 R3 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R4 2.64594 0.00000 0.00000 0.00002 0.00002 2.64595 R5 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R6 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R7 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 4.32854 0.00001 0.00000 0.00006 0.00006 4.32860 R10 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R11 4.32859 0.00001 0.00000 -0.00003 -0.00003 4.32856 R12 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R13 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R14 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R15 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R16 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R17 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R18 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R19 2.62935 0.00001 0.00000 0.00002 0.00002 2.62937 R20 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R21 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R22 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R23 2.62935 0.00001 0.00000 0.00003 0.00003 2.62937 R24 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R25 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 A1 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A2 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A3 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A4 1.89914 0.00000 0.00000 0.00004 0.00004 1.89918 A5 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A6 2.12044 0.00000 0.00000 -0.00004 -0.00004 2.12040 A7 2.27661 0.00001 0.00000 0.00004 0.00004 2.27665 A8 1.87251 0.00000 0.00000 0.00001 0.00001 1.87253 A9 2.08127 0.00000 0.00000 0.00001 0.00001 2.08128 A10 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A11 2.20589 0.00000 0.00000 -0.00006 -0.00006 2.20583 A12 1.86688 0.00000 0.00000 -0.00002 -0.00002 1.86686 A13 1.58848 0.00000 0.00000 0.00009 0.00009 1.58857 A14 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A15 2.08127 0.00000 0.00000 0.00000 0.00000 2.08128 A16 1.73304 0.00000 0.00000 -0.00001 -0.00001 1.73302 A17 2.20590 0.00000 0.00000 -0.00007 -0.00007 2.20583 A18 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A19 1.58846 0.00000 0.00000 0.00012 0.00012 1.58859 A20 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A21 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A22 1.90616 0.00000 0.00000 0.00002 0.00002 1.90617 A23 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93408 A24 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A25 1.83987 0.00000 0.00000 0.00001 0.00001 1.83987 A26 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A27 1.90616 0.00000 0.00000 0.00002 0.00002 1.90617 A28 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A29 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A30 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93409 A31 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A32 1.73077 -0.00001 0.00000 -0.00005 -0.00005 1.73072 A33 1.65427 0.00001 0.00000 0.00008 0.00008 1.65435 A34 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A35 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A36 2.02654 0.00000 0.00000 -0.00001 -0.00001 2.02652 A37 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A38 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A39 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A40 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A41 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A42 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A43 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A44 1.73075 -0.00001 0.00000 -0.00003 -0.00003 1.73073 A45 1.65426 0.00001 0.00000 0.00010 0.00010 1.65436 A46 1.71676 0.00000 0.00000 -0.00005 -0.00005 1.71671 A47 2.08272 0.00000 0.00000 -0.00002 -0.00002 2.08270 A48 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A49 2.08814 0.00000 0.00000 0.00002 0.00002 2.08816 D1 -0.12274 0.00001 0.00000 0.00043 0.00043 -0.12232 D2 3.03807 0.00000 0.00000 0.00044 0.00044 3.03851 D3 0.07470 0.00000 0.00000 -0.00025 -0.00025 0.07445 D4 2.73499 0.00000 0.00000 -0.00038 -0.00038 2.73461 D5 -1.86499 0.00000 0.00000 -0.00025 -0.00025 -1.86523 D6 -3.08843 0.00000 0.00000 -0.00027 -0.00027 -3.08870 D7 -0.42814 0.00000 0.00000 -0.00040 -0.00040 -0.42853 D8 1.25507 0.00000 0.00000 -0.00026 -0.00026 1.25481 D9 0.12274 -0.00001 0.00000 -0.00043 -0.00043 0.12231 D10 -3.03807 0.00000 0.00000 -0.00045 -0.00045 -3.03851 D11 -0.07471 0.00000 0.00000 0.00027 0.00027 -0.07443 D12 -2.73497 0.00000 0.00000 0.00035 0.00035 -2.73462 D13 1.86499 0.00000 0.00000 0.00025 0.00025 1.86524 D14 3.08842 0.00000 0.00000 0.00029 0.00029 3.08871 D15 0.42816 0.00000 0.00000 0.00036 0.00036 0.42852 D16 -1.25507 0.00000 0.00000 0.00026 0.00026 -1.25480 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 -2.61597 0.00000 0.00000 0.00010 0.00010 -2.61587 D19 1.84607 0.00000 0.00000 -0.00003 -0.00003 1.84604 D20 2.61594 0.00000 0.00000 -0.00007 -0.00007 2.61588 D21 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D22 -1.82118 0.00000 0.00000 -0.00008 -0.00008 -1.82126 D23 -1.84607 0.00000 0.00000 0.00001 0.00001 -1.84605 D24 1.82115 0.00000 0.00000 0.00013 0.00013 1.82127 D25 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 -0.85183 0.00000 0.00000 0.00003 0.00003 -0.85180 D27 -2.95946 0.00000 0.00000 0.00002 0.00002 -2.95943 D28 1.21317 0.00000 0.00000 -0.00001 -0.00001 1.21316 D29 1.09233 0.00000 0.00000 0.00003 0.00003 1.09235 D30 -1.01530 0.00000 0.00000 0.00002 0.00002 -1.01528 D31 -3.12586 0.00000 0.00000 -0.00001 -0.00001 -3.12587 D32 -2.94399 0.00000 0.00000 0.00000 0.00000 -2.94399 D33 1.23157 0.00000 0.00000 -0.00001 -0.00001 1.23156 D34 -0.87899 0.00000 0.00000 -0.00004 -0.00004 -0.87903 D35 0.85183 0.00000 0.00000 -0.00002 -0.00002 0.85181 D36 2.95946 0.00000 0.00000 -0.00002 -0.00002 2.95944 D37 -1.21316 0.00000 0.00000 0.00001 0.00001 -1.21315 D38 -1.09232 0.00000 0.00000 -0.00002 -0.00002 -1.09234 D39 1.01531 0.00000 0.00000 -0.00002 -0.00002 1.01529 D40 3.12587 0.00000 0.00000 0.00001 0.00001 3.12588 D41 2.94400 0.00000 0.00000 0.00000 0.00000 2.94400 D42 -1.23156 0.00000 0.00000 0.00000 0.00000 -1.23156 D43 0.87900 0.00000 0.00000 0.00004 0.00004 0.87904 D44 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D45 2.06240 0.00000 0.00000 0.00005 0.00005 2.06245 D46 -2.19266 0.00000 0.00000 0.00005 0.00005 -2.19261 D47 2.19263 0.00000 0.00000 -0.00002 -0.00002 2.19260 D48 -2.02814 0.00000 0.00000 0.00001 0.00001 -2.02813 D49 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D50 -2.06244 0.00000 0.00000 -0.00002 -0.00002 -2.06245 D51 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D52 2.02810 0.00000 0.00000 0.00002 0.00002 2.02812 D53 1.17159 0.00000 0.00000 0.00003 0.00003 1.17162 D54 -0.58784 0.00000 0.00000 -0.00006 -0.00006 -0.58790 D55 2.98800 0.00000 0.00000 -0.00005 -0.00005 2.98795 D56 -1.02922 0.00001 0.00000 0.00008 0.00008 -1.02914 D57 -2.78865 0.00000 0.00000 -0.00002 -0.00002 -2.78867 D58 0.78719 0.00000 0.00000 -0.00001 -0.00001 0.78718 D59 -3.02104 0.00000 0.00000 0.00006 0.00006 -3.02097 D60 1.50272 0.00000 0.00000 -0.00003 -0.00003 1.50269 D61 -1.20463 0.00000 0.00000 -0.00002 -0.00002 -1.20464 D62 -1.17158 0.00000 0.00000 -0.00003 -0.00003 -1.17161 D63 0.58787 0.00000 0.00000 0.00003 0.00003 0.58790 D64 -2.98799 0.00000 0.00000 0.00006 0.00006 -2.98793 D65 3.02105 0.00000 0.00000 -0.00006 -0.00006 3.02099 D66 -1.50269 0.00000 0.00000 0.00000 0.00000 -1.50269 D67 1.20463 0.00000 0.00000 0.00003 0.00003 1.20466 D68 1.02923 -0.00001 0.00000 -0.00007 -0.00007 1.02916 D69 2.78868 0.00000 0.00000 -0.00001 -0.00001 2.78867 D70 -0.78719 0.00000 0.00000 0.00002 0.00002 -0.78716 D71 1.18210 0.00000 0.00000 -0.00004 -0.00004 1.18206 D72 -1.70696 0.00000 0.00000 -0.00015 -0.00015 -1.70711 D73 -0.62114 0.00000 0.00000 -0.00004 -0.00004 -0.62118 D74 2.77298 0.00000 0.00000 -0.00014 -0.00014 2.77284 D75 2.97015 0.00000 0.00000 -0.00006 -0.00006 2.97009 D76 0.08108 0.00000 0.00000 -0.00016 -0.00016 0.08092 D77 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D78 -2.89044 0.00000 0.00000 -0.00011 -0.00011 -2.89054 D79 2.89044 0.00000 0.00000 0.00009 0.00009 2.89053 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.18210 0.00000 0.00000 0.00004 0.00004 -1.18206 D82 0.62113 0.00000 0.00000 0.00006 0.00006 0.62119 D83 -2.97013 0.00000 0.00000 0.00004 0.00004 -2.97010 D84 1.70697 0.00000 0.00000 0.00013 0.00013 1.70711 D85 -2.77299 0.00000 0.00000 0.00016 0.00016 -2.77283 D86 -0.08106 0.00000 0.00000 0.00013 0.00013 -0.08093 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000549 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.525016D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2021 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4002 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2021 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3979 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,12) 2.2906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R11 R(5,15) 2.2906 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5584 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5145 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0935 -DE/DX = 0.0 ! ! R15 R(10,22) 1.0979 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5145 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0979 -DE/DX = 0.0 ! ! R18 R(11,23) 1.0935 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3914 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0875 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4035 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0877 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3914 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0877 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.0564 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.4921 -DE/DX = 0.0 ! ! A3 A(5,1,9) 130.4402 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.8127 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.0565 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.4923 -DE/DX = 0.0 ! ! A7 A(4,3,8) 130.4399 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.287 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.2478 -DE/DX = 0.0 ! ! A10 A(3,4,12) 99.2961 -DE/DX = 0.0 ! ! A11 A(5,4,7) 126.3883 -DE/DX = 0.0 ! ! A12 A(5,4,12) 106.9645 -DE/DX = 0.0 ! ! A13 A(7,4,12) 91.0131 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.2873 -DE/DX = 0.0 ! ! A15 A(1,5,6) 119.2482 -DE/DX = 0.0 ! ! A16 A(1,5,15) 99.2958 -DE/DX = 0.0 ! ! A17 A(4,5,6) 126.3887 -DE/DX = 0.0 ! ! A18 A(4,5,15) 106.9639 -DE/DX = 0.0 ! ! A19 A(6,5,15) 91.0122 -DE/DX = 0.0 ! ! A20 A(11,10,15) 112.8483 -DE/DX = 0.0 ! ! A21 A(11,10,16) 111.685 -DE/DX = 0.0 ! ! A22 A(11,10,22) 109.2149 -DE/DX = 0.0 ! ! A23 A(15,10,16) 110.8157 -DE/DX = 0.0 ! ! A24 A(15,10,22) 106.4388 -DE/DX = 0.0 ! ! A25 A(16,10,22) 105.4166 -DE/DX = 0.0 ! ! A26 A(10,11,12) 112.8483 -DE/DX = 0.0 ! ! A27 A(10,11,17) 109.2149 -DE/DX = 0.0 ! ! A28 A(10,11,23) 111.6849 -DE/DX = 0.0 ! ! A29 A(12,11,17) 106.4387 -DE/DX = 0.0 ! ! A30 A(12,11,23) 110.8158 -DE/DX = 0.0 ! ! A31 A(17,11,23) 105.4167 -DE/DX = 0.0 ! ! A32 A(4,12,11) 99.1657 -DE/DX = 0.0 ! ! A33 A(4,12,13) 94.7827 -DE/DX = 0.0 ! ! A34 A(4,12,18) 98.3632 -DE/DX = 0.0 ! ! A35 A(11,12,13) 119.3304 -DE/DX = 0.0 ! ! A36 A(11,12,18) 116.1119 -DE/DX = 0.0 ! ! A37 A(13,12,18) 119.6414 -DE/DX = 0.0 ! ! A38 A(12,13,14) 118.5765 -DE/DX = 0.0 ! ! A39 A(12,13,19) 120.1768 -DE/DX = 0.0 ! ! A40 A(14,13,19) 119.6464 -DE/DX = 0.0 ! ! A41 A(13,14,15) 118.5766 -DE/DX = 0.0 ! ! A42 A(13,14,20) 119.6465 -DE/DX = 0.0 ! ! A43 A(15,14,20) 120.1768 -DE/DX = 0.0 ! ! A44 A(5,15,10) 99.1649 -DE/DX = 0.0 ! ! A45 A(5,15,14) 94.7821 -DE/DX = 0.0 ! ! A46 A(5,15,21) 98.363 -DE/DX = 0.0 ! ! A47 A(10,15,14) 119.3309 -DE/DX = 0.0 ! ! A48 A(10,15,21) 116.112 -DE/DX = 0.0 ! ! A49 A(14,15,21) 119.6415 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -7.0326 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 174.0685 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 4.2799 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 156.7033 -DE/DX = 0.0 ! ! D5 D(2,1,5,15) -106.856 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -176.9538 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) -24.5304 -DE/DX = 0.0 ! ! D8 D(9,1,5,15) 71.9103 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 7.0328 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.0684 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -4.2804 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -156.702 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 106.8562 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 176.9534 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 24.5318 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -71.91 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0003 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -149.8839 -DE/DX = 0.0 ! ! D19 D(3,4,5,15) 105.772 -DE/DX = 0.0 ! ! D20 D(7,4,5,1) 149.8824 -DE/DX = 0.0 ! ! D21 D(7,4,5,6) -0.0018 -DE/DX = 0.0 ! ! D22 D(7,4,5,15) -104.3459 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) -105.7719 -DE/DX = 0.0 ! ! D24 D(12,4,5,6) 104.344 -DE/DX = 0.0 ! ! D25 D(12,4,5,15) -0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,12,11) -48.8063 -DE/DX = 0.0 ! ! D27 D(3,4,12,13) -169.5644 -DE/DX = 0.0 ! ! D28 D(3,4,12,18) 69.5094 -DE/DX = 0.0 ! ! D29 D(5,4,12,11) 62.5856 -DE/DX = 0.0 ! ! D30 D(5,4,12,13) -58.1725 -DE/DX = 0.0 ! ! D31 D(5,4,12,18) -179.0986 -DE/DX = 0.0 ! ! D32 D(7,4,12,11) -168.6782 -DE/DX = 0.0 ! ! D33 D(7,4,12,13) 70.5637 -DE/DX = 0.0 ! ! D34 D(7,4,12,18) -50.3624 -DE/DX = 0.0 ! ! D35 D(1,5,15,10) 48.8065 -DE/DX = 0.0 ! ! D36 D(1,5,15,14) 169.5648 -DE/DX = 0.0 ! ! D37 D(1,5,15,21) -69.5091 -DE/DX = 0.0 ! ! D38 D(4,5,15,10) -62.5854 -DE/DX = 0.0 ! ! D39 D(4,5,15,14) 58.1729 -DE/DX = 0.0 ! ! D40 D(4,5,15,21) 179.099 -DE/DX = 0.0 ! ! D41 D(6,5,15,10) 168.6786 -DE/DX = 0.0 ! ! D42 D(6,5,15,14) -70.5632 -DE/DX = 0.0 ! ! D43 D(6,5,15,21) 50.3629 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) -0.001 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) 118.1667 -DE/DX = 0.0 ! ! D46 D(15,10,11,23) -125.6304 -DE/DX = 0.0 ! ! D47 D(16,10,11,12) 125.6282 -DE/DX = 0.0 ! ! D48 D(16,10,11,17) -116.204 -DE/DX = 0.0 ! ! D49 D(16,10,11,23) -0.0011 -DE/DX = 0.0 ! ! D50 D(22,10,11,12) -118.169 -DE/DX = 0.0 ! ! D51 D(22,10,11,17) -0.0012 -DE/DX = 0.0 ! ! D52 D(22,10,11,23) 116.2017 -DE/DX = 0.0 ! ! D53 D(11,10,15,5) 67.127 -DE/DX = 0.0 ! ! D54 D(11,10,15,14) -33.6807 -DE/DX = 0.0 ! ! D55 D(11,10,15,21) 171.1996 -DE/DX = 0.0 ! ! D56 D(16,10,15,5) -58.9699 -DE/DX = 0.0 ! ! D57 D(16,10,15,14) -159.7776 -DE/DX = 0.0 ! ! D58 D(16,10,15,21) 45.1027 -DE/DX = 0.0 ! ! D59 D(22,10,15,5) -173.0926 -DE/DX = 0.0 ! ! D60 D(22,10,15,14) 86.0996 -DE/DX = 0.0 ! ! D61 D(22,10,15,21) -69.0201 -DE/DX = 0.0 ! ! D62 D(10,11,12,4) -67.1264 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 33.6824 -DE/DX = 0.0 ! ! D64 D(10,11,12,18) -171.1995 -DE/DX = 0.0 ! ! D65 D(17,11,12,4) 173.0934 -DE/DX = 0.0 ! ! D66 D(17,11,12,13) -86.0978 -DE/DX = 0.0 ! ! D67 D(17,11,12,18) 69.0202 -DE/DX = 0.0 ! ! D68 D(23,11,12,4) 58.9705 -DE/DX = 0.0 ! ! D69 D(23,11,12,13) 159.7793 -DE/DX = 0.0 ! ! D70 D(23,11,12,18) -45.1026 -DE/DX = 0.0 ! ! D71 D(4,12,13,14) 67.7296 -DE/DX = 0.0 ! ! D72 D(4,12,13,19) -97.8017 -DE/DX = 0.0 ! ! D73 D(11,12,13,14) -35.5888 -DE/DX = 0.0 ! ! D74 D(11,12,13,19) 158.8799 -DE/DX = 0.0 ! ! D75 D(18,12,13,14) 170.1769 -DE/DX = 0.0 ! ! D76 D(18,12,13,19) 4.6456 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) 0.0003 -DE/DX = 0.0 ! ! D78 D(12,13,14,20) -165.6098 -DE/DX = 0.0 ! ! D79 D(19,13,14,15) 165.6101 -DE/DX = 0.0 ! ! D80 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D81 D(13,14,15,5) -67.7293 -DE/DX = 0.0 ! ! D82 D(13,14,15,10) 35.5879 -DE/DX = 0.0 ! ! D83 D(13,14,15,21) -170.1761 -DE/DX = 0.0 ! ! D84 D(20,14,15,5) 97.8023 -DE/DX = 0.0 ! ! D85 D(20,14,15,10) -158.8805 -DE/DX = 0.0 ! ! D86 D(20,14,15,21) -4.6445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478893 -1.138451 -0.258863 2 8 0 2.051295 0.000161 0.321137 3 6 0 1.478721 1.138689 -0.258852 4 6 0 0.371263 0.698982 -1.135715 5 6 0 0.371374 -0.698905 -1.135722 6 1 0 0.052561 -1.339718 -1.944658 7 1 0 0.052371 1.339748 -1.944657 8 8 0 1.879696 2.242807 -0.003327 9 8 0 1.880038 -2.242509 -0.003343 10 6 0 -0.976626 -0.779262 1.476204 11 6 0 -0.976751 0.779129 1.476202 12 6 0 -1.404460 1.367174 0.147645 13 6 0 -2.357332 0.701555 -0.617182 14 6 0 -2.357229 -0.701902 -0.617177 15 6 0 -1.404265 -1.367378 0.147656 16 1 0 -0.009014 -1.183248 1.786578 17 1 0 -1.696832 1.140413 2.222127 18 1 0 -1.282675 2.442285 0.038687 19 1 0 -2.924413 1.239537 -1.373543 20 1 0 -2.924230 -1.239972 -1.373535 21 1 0 -1.282313 -2.442470 0.038697 22 1 0 -1.696634 -1.140660 2.222145 23 1 0 -0.009209 1.183269 1.786594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400172 0.000000 3 C 2.277140 1.400169 0.000000 4 C 2.317731 2.330938 1.479423 0.000000 5 C 1.479419 2.330937 2.317730 1.397887 0.000000 6 H 2.217395 3.305154 3.319394 2.216361 1.080120 7 H 3.319389 3.305149 2.217395 1.080121 2.216359 8 O 3.414506 2.272484 1.202144 2.437431 3.494428 9 O 1.202144 2.272485 3.414504 3.494430 2.437430 10 C 3.028044 3.333165 3.566187 3.290004 2.940361 11 C 3.566196 3.333171 3.028042 2.940353 3.290011 12 C 3.841501 3.720358 2.920647 2.290564 3.011528 13 C 4.269736 4.561622 3.877472 2.777430 3.110629 14 C 3.877474 4.561624 4.269741 3.110631 2.777440 15 C 2.920662 3.720370 3.841514 3.011541 2.290592 16 H 2.529764 2.791568 3.433444 3.496741 2.986490 17 H 4.629661 4.354583 4.029814 3.968246 4.351519 18 H 4.531718 4.142355 3.068094 2.674666 3.739277 19 H 5.127031 5.400524 4.543159 3.348170 3.830970 20 H 4.543160 5.400528 5.127039 3.830976 3.348181 21 H 3.068104 4.142362 4.531726 3.739288 2.674688 22 H 4.029811 4.354570 4.629650 4.351517 3.968259 23 H 3.433471 2.791592 2.529778 2.986500 3.496764 6 7 8 9 10 6 H 0.000000 7 H 2.679466 0.000000 8 O 4.465610 2.814853 0.000000 9 O 2.814855 4.465606 4.485316 0.000000 10 C 3.616024 4.153472 4.413671 3.534215 0.000000 11 C 4.153466 3.616028 3.534211 4.413682 1.558391 12 C 3.718589 2.549673 3.402236 4.882677 2.560332 13 C 3.425868 2.824208 4.550240 5.196116 2.912290 14 C 2.824199 3.425888 5.196120 4.550241 2.508843 15 C 2.549683 3.718614 4.882687 3.402249 1.514527 16 H 3.735023 4.504597 4.302191 2.809692 1.093531 17 H 5.154951 4.523442 4.354247 5.402858 2.181800 18 H 4.474378 2.632791 3.168935 5.652594 3.540973 19 H 3.980088 3.032730 5.095440 6.089732 3.998810 20 H 3.032724 3.980112 6.089740 5.095439 3.482302 21 H 2.632801 4.474398 5.652600 3.168945 2.219489 22 H 4.523445 5.154967 5.402843 4.354245 1.097929 23 H 4.504611 3.735038 2.809698 4.302218 2.209924 11 12 13 14 15 11 C 0.000000 12 C 1.514529 0.000000 13 C 2.508840 1.391393 0.000000 14 C 2.912286 2.402873 1.403457 0.000000 15 C 2.560331 2.734552 2.402873 1.391391 0.000000 16 H 2.209926 3.337368 3.852940 3.394679 2.160253 17 H 1.097929 2.107221 2.947971 3.448463 3.267727 18 H 2.219488 1.087459 2.148300 3.386848 3.813160 19 H 3.482299 2.154196 1.087698 2.159391 3.379482 20 H 3.998806 3.379483 2.159392 1.087698 2.154194 21 H 3.540973 3.813158 3.386847 2.148300 1.087459 22 H 2.181801 3.267744 3.448486 2.947990 2.107222 23 H 1.093531 2.160255 3.394683 3.852945 3.337378 16 17 18 19 20 16 H 0.000000 17 H 2.904795 0.000000 18 H 4.221591 2.575618 0.000000 19 H 4.935160 3.800739 2.477155 0.000000 20 H 4.299770 4.483473 4.271779 2.479509 0.000000 21 H 2.502403 4.216188 4.884755 4.271778 2.477154 22 H 1.743443 2.281074 4.216201 4.483498 3.800759 23 H 2.366517 1.743444 2.502403 4.299772 4.935166 21 22 23 21 H 0.000000 22 H 2.575619 0.000000 23 H 4.221601 2.904781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486329 -1.138573 -0.193810 2 8 0 2.035768 -0.000003 0.408068 3 6 0 1.486333 1.138568 -0.193805 4 6 0 0.413874 0.698944 -1.113184 5 6 0 0.413878 -0.698943 -1.113188 6 1 0 0.126800 -1.339733 -1.933940 7 1 0 0.126816 1.339733 -1.933945 8 8 0 1.877124 2.242655 0.077161 9 8 0 1.877120 -2.242661 0.077156 10 6 0 -1.034950 -0.779190 1.444190 11 6 0 -1.034954 0.779201 1.444184 12 6 0 -1.410488 1.367276 0.099960 13 6 0 -2.332865 0.701729 -0.701440 14 6 0 -2.332870 -0.701728 -0.701433 15 6 0 -1.410505 -1.367276 0.099977 16 1 0 -0.080207 -1.183250 1.792058 17 1 0 -1.783545 1.140543 2.161464 18 1 0 -1.284465 2.442378 -0.004166 19 1 0 -2.869980 1.239753 -1.479338 20 1 0 -2.869990 -1.239757 -1.479324 21 1 0 -1.284480 -2.442377 -0.004145 22 1 0 -1.783524 -1.140531 2.161488 23 1 0 -0.080220 1.183267 1.792067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576444 0.6606260 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20909 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50646 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39702 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87087 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42320 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324125 0.209086 -0.024533 -0.029128 0.327336 -0.029702 2 O 0.209086 8.376179 0.209089 -0.098225 -0.098224 0.002657 3 C -0.024533 0.209089 4.324127 0.327332 -0.029128 0.004091 4 C -0.029128 -0.098225 0.327332 5.385468 0.356869 -0.031302 5 C 0.327336 -0.098224 -0.029128 0.356869 5.385463 0.365869 6 H -0.029702 0.002657 0.004091 -0.031302 0.365869 0.528287 7 H 0.004091 0.002657 -0.029702 0.365869 -0.031302 -0.002775 8 O -0.000008 -0.063851 0.590954 -0.074053 0.003832 -0.000034 9 O 0.590954 -0.063851 -0.000008 0.003832 -0.074053 0.000190 10 C -0.004081 0.001221 0.000600 -0.009481 -0.004648 0.000908 11 C 0.000600 0.001221 -0.004081 -0.004649 -0.009482 0.000096 12 C -0.000146 -0.001347 -0.001985 0.099025 -0.016543 0.000915 13 C 0.000411 -0.000002 0.000629 -0.010274 -0.028570 -0.000017 14 C 0.000628 -0.000002 0.000411 -0.028570 -0.010273 -0.004738 15 C -0.001984 -0.001347 -0.000146 -0.016542 0.099021 -0.010207 16 H 0.007960 -0.000003 -0.000192 0.000913 -0.008217 0.000148 17 H -0.000058 0.000040 0.000185 0.001864 0.000118 0.000005 18 H -0.000007 0.000042 -0.000329 -0.011801 0.001322 -0.000033 19 H 0.000006 0.000000 -0.000021 0.000789 -0.000162 -0.000002 20 H -0.000021 0.000000 0.000006 -0.000162 0.000789 0.000777 21 H -0.000329 0.000042 -0.000007 0.001322 -0.011800 -0.000684 22 H 0.000185 0.000040 -0.000058 0.000118 0.001864 -0.000035 23 H -0.000192 -0.000003 0.007960 -0.008216 0.000913 -0.000021 7 8 9 10 11 12 1 C 0.004091 -0.000008 0.590954 -0.004081 0.000600 -0.000146 2 O 0.002657 -0.063851 -0.063851 0.001221 0.001221 -0.001347 3 C -0.029702 0.590954 -0.000008 0.000600 -0.004081 -0.001985 4 C 0.365869 -0.074053 0.003832 -0.009481 -0.004649 0.099025 5 C -0.031302 0.003832 -0.074053 -0.004648 -0.009482 -0.016543 6 H -0.002775 -0.000034 0.000190 0.000908 0.000096 0.000915 7 H 0.528287 0.000190 -0.000034 0.000096 0.000908 -0.010208 8 O 0.000190 7.998492 -0.000030 0.000024 -0.003707 -0.000623 9 O -0.000034 -0.000030 7.998492 -0.003707 0.000024 0.000013 10 C 0.000096 0.000024 -0.003707 5.081261 0.321512 -0.033532 11 C 0.000908 -0.003707 0.000024 0.321512 5.081260 0.381304 12 C -0.010208 -0.000623 0.000013 -0.033532 0.381304 4.979784 13 C -0.004738 0.000156 0.000003 -0.029368 -0.031818 0.538863 14 C -0.000017 0.000003 0.000156 -0.031818 -0.029367 -0.039101 15 C 0.000915 0.000013 -0.000623 0.381304 -0.033532 -0.022523 16 H -0.000021 -0.000013 0.004245 0.360086 -0.026268 0.001458 17 H -0.000035 -0.000021 -0.000001 -0.032830 0.376815 -0.038409 18 H -0.000684 0.002158 0.000000 0.004806 -0.045513 0.364986 19 H 0.000777 -0.000001 0.000000 -0.000144 0.005151 -0.048888 20 H -0.000002 0.000000 -0.000001 0.005151 -0.000144 0.005577 21 H -0.000033 0.000000 0.002158 -0.045514 0.004806 0.000205 22 H 0.000005 -0.000001 -0.000021 0.376815 -0.032830 0.001986 23 H 0.000148 0.004245 -0.000013 -0.026268 0.360087 -0.031109 13 14 15 16 17 18 1 C 0.000411 0.000628 -0.001984 0.007960 -0.000058 -0.000007 2 O -0.000002 -0.000002 -0.001347 -0.000003 0.000040 0.000042 3 C 0.000629 0.000411 -0.000146 -0.000192 0.000185 -0.000329 4 C -0.010274 -0.028570 -0.016542 0.000913 0.001864 -0.011801 5 C -0.028570 -0.010273 0.099021 -0.008217 0.000118 0.001322 6 H -0.000017 -0.004738 -0.010207 0.000148 0.000005 -0.000033 7 H -0.004738 -0.000017 0.000915 -0.000021 -0.000035 -0.000684 8 O 0.000156 0.000003 0.000013 -0.000013 -0.000021 0.002158 9 O 0.000003 0.000156 -0.000623 0.004245 -0.000001 0.000000 10 C -0.029368 -0.031818 0.381304 0.360086 -0.032830 0.004806 11 C -0.031818 -0.029367 -0.033532 -0.026268 0.376815 -0.045513 12 C 0.538863 -0.039101 -0.022523 0.001458 -0.038409 0.364986 13 C 4.899075 0.514809 -0.039101 0.000809 -0.006106 -0.039222 14 C 0.514809 4.899070 0.538867 0.003525 0.001710 0.006560 15 C -0.039101 0.538867 4.979779 -0.031109 0.001985 0.000205 16 H 0.000809 0.003525 -0.031109 0.544452 0.003827 -0.000129 17 H -0.006106 0.001710 0.001985 0.003827 0.572292 -0.000810 18 H -0.039222 0.006560 0.000205 -0.000129 -0.000810 0.562649 19 H 0.370493 -0.047984 0.005577 0.000013 -0.000045 -0.006821 20 H -0.047984 0.370493 -0.048888 -0.000168 -0.000004 -0.000125 21 H 0.006560 -0.039222 0.364986 -0.000899 -0.000103 -0.000003 22 H 0.001709 -0.006105 -0.038408 -0.035938 -0.012212 -0.000103 23 H 0.003525 0.000809 0.001458 -0.008526 -0.035938 -0.000899 19 20 21 22 23 1 C 0.000006 -0.000021 -0.000329 0.000185 -0.000192 2 O 0.000000 0.000000 0.000042 0.000040 -0.000003 3 C -0.000021 0.000006 -0.000007 -0.000058 0.007960 4 C 0.000789 -0.000162 0.001322 0.000118 -0.008216 5 C -0.000162 0.000789 -0.011800 0.001864 0.000913 6 H -0.000002 0.000777 -0.000684 -0.000035 -0.000021 7 H 0.000777 -0.000002 -0.000033 0.000005 0.000148 8 O -0.000001 0.000000 0.000000 -0.000001 0.004245 9 O 0.000000 -0.000001 0.002158 -0.000021 -0.000013 10 C -0.000144 0.005151 -0.045514 0.376815 -0.026268 11 C 0.005151 -0.000144 0.004806 -0.032830 0.360087 12 C -0.048888 0.005577 0.000205 0.001986 -0.031109 13 C 0.370493 -0.047984 0.006560 0.001709 0.003525 14 C -0.047984 0.370493 -0.039222 -0.006105 0.000809 15 C 0.005577 -0.048888 0.364986 -0.038408 0.001458 16 H 0.000013 -0.000168 -0.000899 -0.035938 -0.008526 17 H -0.000045 -0.000004 -0.000103 -0.012212 -0.035938 18 H -0.006821 -0.000125 -0.000003 -0.000103 -0.000899 19 H 0.585945 -0.006812 -0.000125 -0.000004 -0.000168 20 H -0.006812 0.585945 -0.006821 -0.000045 0.000013 21 H -0.000125 -0.006821 0.562648 -0.000810 -0.000129 22 H -0.000004 -0.000045 -0.000810 0.572292 0.003827 23 H -0.000168 0.000013 -0.000129 0.003827 0.544452 Mulliken charges: 1 1 C 0.624806 2 O -0.475419 3 C 0.624808 4 C -0.220997 5 C -0.220994 6 H 0.175609 7 H 0.175610 8 O -0.457724 9 O -0.457725 10 C -0.312394 11 C -0.312393 12 C -0.129702 13 C -0.099843 14 C -0.099845 15 C -0.129699 16 H 0.184046 17 H 0.167730 18 H 0.163750 19 H 0.142426 20 H 0.142426 21 H 0.163750 22 H 0.167731 23 H 0.184045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624806 2 O -0.475419 3 C 0.624808 4 C -0.045387 5 C -0.045385 8 O -0.457724 9 O -0.457725 10 C 0.039382 11 C 0.039383 12 C 0.034048 13 C 0.042583 14 C 0.042581 15 C 0.034051 Electronic spatial extent (au): = 1897.9469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3052 Y= 0.0000 Z= -1.6310 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4281 YY= -81.7944 ZZ= -68.4206 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6011 YYY= 0.0000 ZZZ= 0.8654 XYY= -26.9275 XXY= -0.0001 XXZ= -10.7806 XZZ= 0.2095 YZZ= 0.0000 YYZ= -4.0828 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9085 YYYY= -844.9273 ZZZZ= -410.9032 XXXY= 0.0000 XXXZ= 8.2061 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= 4.2243 ZZZY= -0.0002 XXYY= -374.7292 XXZZ= -253.6028 YYZZ= -189.1904 XXYZ= 0.0000 YYXZ= 0.9411 ZZXY= 0.0001 N-N= 8.141682959457D+02 E-N=-3.055689654027D+03 KE= 6.071047378936D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C10H10O3|IR511|03-D ec-2013|0||# opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity||Title C ard Required||0,1|C,1.4788932499,-1.1384513092,-0.2588625255|O,2.05129 53133,0.0001614184,0.3211366752|C,1.4787211754,1.1386889779,-0.2588520 244|C,0.3712629744,0.6989819555,-1.1357145058|C,0.3713742408,-0.698905 1615,-1.1357221773|H,0.0525605639,-1.3397178843,-1.9446577951|H,0.0523 705573,1.3397481341,-1.9446567619|O,1.8796962715,2.242806991,-0.003326 8665|O,1.8800378365,-2.2425090983,-0.0033425075|C,-0.9766261255,-0.779 2624094,1.4762038901|C,-0.976750786,0.779128992,1.4762020678|C,-1.4044 598052,1.3671740549,0.1476446303|C,-2.357332348,0.7015550588,-0.617181 6422|C,-2.3572293355,-0.7019020126,-0.6171771429|C,-1.4042649154,-1.36 7377603,0.1476563681|H,-0.0090144611,-1.183248187,1.7865784832|H,-1.69 68320473,1.1404134029,2.2221269309|H,-1.282675067,2.4422852582,0.03868 68691|H,-2.9244125784,1.2395370589,-1.3735427928|H,-2.9242304651,-1.23 99723141,-1.3735348454|H,-1.2823128708,-2.442469556,0.0386965662|H,-1. 696634116,-1.140660475,2.2221449036|H,-0.0092091517,1.1832687277,1.786 5942828||Version=EM64W-G09RevD.01|State=1-A|HF=-612.679311|RMSD=6.717e -009|RMSF=5.215e-006|Dipole=-2.1106647,-0.000157,-0.5598025|Quadrupole =-3.2223299,-3.4051549,6.6274848,0.0000495,-0.9564124,-0.0001299|PG=C0 1 [X(C10H10O3)]||@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 13 minutes 16.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 20:28:20 2013.