Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7044. 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\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cy cloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-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=1,11=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 -1.03417 0.7777 1.4451 C -1.40898 1.36778 0.10156 C -2.33222 0.70411 -0.70049 C -2.33365 -0.69931 -0.70211 C -1.41171 -1.36672 0.09829 C -1.03543 -0.7807 1.44319 H -2.86895 1.24364 -1.47761 H -1.28171 2.44285 -0.00138 H -0.07932 1.18043 1.79429 H -1.78286 1.13851 2.16256 H -2.87162 -1.23592 -1.4804 H -1.28681 -2.44183 -0.00713 H -1.7841 -1.14238 2.16022 H -0.08094 -1.18597 1.79027 C 0.4136 -0.69862 -1.11358 C 0.41418 0.69931 -1.11297 H 0.1266 -1.33882 -1.93482 H 0.12709 1.34053 -1.93338 O 2.03565 -0.00085 0.408 C 1.48687 1.13824 -0.19362 O 1.87837 2.242 0.07753 C 1.4857 -1.139 -0.19411 O 1.87566 -2.24337 0.07694 Add virtual bond connecting atoms C15 and C5 Dist= 4.33D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.33D+00. The following ModRedundant input section has been read: B 2 16 D B 5 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 estimate D2E/DX2 ! ! R2 R(1,6) 1.5584 estimate D2E/DX2 ! ! R3 R(1,9) 1.0936 estimate D2E/DX2 ! ! R4 R(1,10) 1.0979 estimate D2E/DX2 ! ! R5 R(2,3) 1.3914 estimate D2E/DX2 ! ! R6 R(2,8) 1.0875 estimate D2E/DX2 ! ! R7 R(2,16) 2.2904 calc D2E/DXDY, step= 0.0026 ! ! R8 R(3,4) 1.4034 estimate D2E/DX2 ! ! R9 R(3,7) 1.0877 estimate D2E/DX2 ! ! R10 R(4,5) 1.3914 estimate D2E/DX2 ! ! R11 R(4,11) 1.0877 estimate D2E/DX2 ! ! R12 R(5,6) 1.5145 estimate D2E/DX2 ! ! R13 R(5,12) 1.0875 estimate D2E/DX2 ! ! R14 R(5,15) 2.2906 calc D2E/DXDY, step= 0.0026 ! ! R15 R(6,13) 1.0979 estimate D2E/DX2 ! ! R16 R(6,14) 1.0935 estimate D2E/DX2 ! ! R17 R(15,16) 1.3979 estimate D2E/DX2 ! ! R18 R(15,17) 1.0801 estimate D2E/DX2 ! ! R19 R(15,22) 1.4794 estimate D2E/DX2 ! ! R20 R(16,18) 1.0801 estimate D2E/DX2 ! ! R21 R(16,20) 1.4794 estimate D2E/DX2 ! ! R22 R(19,20) 1.4002 estimate D2E/DX2 ! ! R23 R(19,22) 1.4001 estimate D2E/DX2 ! ! R24 R(20,21) 1.2021 estimate D2E/DX2 ! ! R25 R(22,23) 1.2022 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.8506 estimate D2E/DX2 ! ! A2 A(2,1,9) 110.8469 estimate D2E/DX2 ! ! A3 A(2,1,10) 106.4332 estimate D2E/DX2 ! ! A4 A(6,1,9) 111.6769 estimate D2E/DX2 ! ! A5 A(6,1,10) 109.2001 estimate D2E/DX2 ! ! A6 A(9,1,10) 105.4101 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.3215 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.1156 estimate D2E/DX2 ! ! A9 A(1,2,16) 99.1896 estimate D2E/DX2 ! ! A10 A(3,2,8) 119.645 estimate D2E/DX2 ! ! A11 A(3,2,16) 94.7781 estimate D2E/DX2 ! ! A12 A(8,2,16) 98.3478 estimate D2E/DX2 ! ! A13 A(2,3,4) 118.5752 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.1759 estimate D2E/DX2 ! ! A15 A(4,3,7) 119.6493 estimate D2E/DX2 ! ! A16 A(3,4,5) 118.5753 estimate D2E/DX2 ! ! A17 A(3,4,11) 119.6486 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.1776 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.3303 estimate D2E/DX2 ! ! A20 A(4,5,12) 119.6401 estimate D2E/DX2 ! ! A21 A(4,5,15) 94.8045 estimate D2E/DX2 ! ! A22 A(6,5,12) 116.1094 estimate D2E/DX2 ! ! A23 A(6,5,15) 99.1472 estimate D2E/DX2 ! ! A24 A(12,5,15) 98.3687 estimate D2E/DX2 ! ! A25 A(1,6,5) 112.8441 estimate D2E/DX2 ! ! A26 A(1,6,13) 109.2184 estimate D2E/DX2 ! ! A27 A(1,6,14) 111.6861 estimate D2E/DX2 ! ! A28 A(5,6,13) 106.4428 estimate D2E/DX2 ! ! A29 A(5,6,14) 110.8128 estimate D2E/DX2 ! ! A30 A(13,6,14) 105.4158 estimate D2E/DX2 ! ! A31 A(5,15,16) 106.9641 estimate D2E/DX2 ! ! A32 A(5,15,17) 91.011 estimate D2E/DX2 ! ! A33 A(5,15,22) 99.3133 estimate D2E/DX2 ! ! A34 A(16,15,17) 126.3809 estimate D2E/DX2 ! ! A35 A(16,15,22) 107.2832 estimate D2E/DX2 ! ! A36 A(17,15,22) 119.2527 estimate D2E/DX2 ! ! A37 A(2,16,15) 106.9633 estimate D2E/DX2 ! ! A38 A(2,16,18) 91.0273 estimate D2E/DX2 ! ! A39 A(2,16,20) 99.2678 estimate D2E/DX2 ! ! A40 A(15,16,18) 126.3857 estimate D2E/DX2 ! ! A41 A(15,16,20) 107.2936 estimate D2E/DX2 ! ! A42 A(18,16,20) 119.2499 estimate D2E/DX2 ! ! A43 A(20,19,22) 108.8188 estimate D2E/DX2 ! ! A44 A(16,20,19) 108.049 estimate D2E/DX2 ! ! A45 A(16,20,21) 130.4474 estimate D2E/DX2 ! ! A46 A(19,20,21) 121.4923 estimate D2E/DX2 ! ! A47 A(15,22,19) 108.0554 estimate D2E/DX2 ! ! A48 A(15,22,23) 130.44 estimate D2E/DX2 ! ! A49 A(19,22,23) 121.4931 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 33.7084 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -171.1765 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -67.1069 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 159.8212 estimate D2E/DX2 ! ! D5 D(9,1,2,8) -45.0637 estimate D2E/DX2 ! ! D6 D(9,1,2,16) 59.0059 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -86.0514 estimate D2E/DX2 ! ! D8 D(10,1,2,8) 69.0636 estimate D2E/DX2 ! ! D9 D(10,1,2,16) 173.1333 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -0.0216 estimate D2E/DX2 ! ! D11 D(2,1,6,13) -118.1942 estimate D2E/DX2 ! ! D12 D(2,1,6,14) 125.6013 estimate D2E/DX2 ! ! D13 D(9,1,6,5) -125.6881 estimate D2E/DX2 ! ! D14 D(9,1,6,13) 116.1393 estimate D2E/DX2 ! ! D15 D(9,1,6,14) -0.0652 estimate D2E/DX2 ! ! D16 D(10,1,6,5) 118.1309 estimate D2E/DX2 ! ! D17 D(10,1,6,13) -0.0417 estimate D2E/DX2 ! ! D18 D(10,1,6,14) -116.2463 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -35.6011 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 158.8645 estimate D2E/DX2 ! ! D21 D(8,2,3,4) 170.1678 estimate D2E/DX2 ! ! D22 D(8,2,3,7) 4.6333 estimate D2E/DX2 ! ! D23 D(16,2,3,4) 67.7405 estimate D2E/DX2 ! ! D24 D(16,2,3,7) -97.794 estimate D2E/DX2 ! ! D25 D(1,2,16,15) 62.5182 estimate D2E/DX2 ! ! D26 D(1,2,16,18) -168.743 estimate D2E/DX2 ! ! D27 D(1,2,16,20) -48.8695 estimate D2E/DX2 ! ! D28 D(3,2,16,15) -58.2342 estimate D2E/DX2 ! ! D29 D(3,2,16,18) 70.5046 estimate D2E/DX2 ! ! D30 D(3,2,16,20) -169.6219 estimate D2E/DX2 ! ! D31 D(8,2,16,15) -179.1602 estimate D2E/DX2 ! ! D32 D(8,2,16,18) -50.4213 estimate D2E/DX2 ! ! D33 D(8,2,16,20) 69.4522 estimate D2E/DX2 ! ! D34 D(2,3,4,5) -0.005 estimate D2E/DX2 ! ! D35 D(2,3,4,11) -165.6228 estimate D2E/DX2 ! ! D36 D(7,3,4,5) 165.6074 estimate D2E/DX2 ! ! D37 D(7,3,4,11) -0.0104 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 35.6004 estimate D2E/DX2 ! ! D39 D(3,4,5,12) -170.1759 estimate D2E/DX2 ! ! D40 D(3,4,5,15) -67.7094 estimate D2E/DX2 ! ! D41 D(11,4,5,6) -158.8601 estimate D2E/DX2 ! ! D42 D(11,4,5,12) -4.6364 estimate D2E/DX2 ! ! D43 D(11,4,5,15) 97.8301 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -33.6782 estimate D2E/DX2 ! ! D45 D(4,5,6,13) 86.1066 estimate D2E/DX2 ! ! D46 D(4,5,6,14) -159.7709 estimate D2E/DX2 ! ! D47 D(12,5,6,1) 171.2137 estimate D2E/DX2 ! ! D48 D(12,5,6,13) -69.0014 estimate D2E/DX2 ! ! D49 D(12,5,6,14) 45.121 estimate D2E/DX2 ! ! D50 D(15,5,6,1) 67.1451 estimate D2E/DX2 ! ! D51 D(15,5,6,13) -173.0701 estimate D2E/DX2 ! ! D52 D(15,5,6,14) -58.9476 estimate D2E/DX2 ! ! D53 D(4,5,15,16) 58.1068 estimate D2E/DX2 ! ! D54 D(4,5,15,17) -70.6204 estimate D2E/DX2 ! ! D55 D(4,5,15,22) 169.5012 estimate D2E/DX2 ! ! D56 D(6,5,15,16) -62.6527 estimate D2E/DX2 ! ! D57 D(6,5,15,17) 168.6201 estimate D2E/DX2 ! ! D58 D(6,5,15,22) 48.7416 estimate D2E/DX2 ! ! D59 D(12,5,15,16) 179.0375 estimate D2E/DX2 ! ! D60 D(12,5,15,17) 50.3102 estimate D2E/DX2 ! ! D61 D(12,5,15,22) -69.5682 estimate D2E/DX2 ! ! D62 D(5,15,16,2) 0.0685 estimate D2E/DX2 ! ! D63 D(5,15,16,18) -104.2939 estimate D2E/DX2 ! ! D64 D(5,15,16,20) 105.8111 estimate D2E/DX2 ! ! D65 D(17,15,16,2) 104.4073 estimate D2E/DX2 ! ! D66 D(17,15,16,18) 0.0449 estimate D2E/DX2 ! ! D67 D(17,15,16,20) -149.8501 estimate D2E/DX2 ! ! D68 D(22,15,16,2) -105.7212 estimate D2E/DX2 ! ! D69 D(22,15,16,18) 149.9164 estimate D2E/DX2 ! ! D70 D(22,15,16,20) 0.0214 estimate D2E/DX2 ! ! D71 D(5,15,22,19) -106.8793 estimate D2E/DX2 ! ! D72 D(5,15,22,23) 71.87 estimate D2E/DX2 ! ! D73 D(16,15,22,19) 4.2624 estimate D2E/DX2 ! ! D74 D(16,15,22,23) -176.9882 estimate D2E/DX2 ! ! D75 D(17,15,22,19) 156.6702 estimate D2E/DX2 ! ! D76 D(17,15,22,23) -24.5805 estimate D2E/DX2 ! ! D77 D(2,16,20,19) 106.8282 estimate D2E/DX2 ! ! D78 D(2,16,20,21) -71.941 estimate D2E/DX2 ! ! D79 D(15,16,20,19) -4.2978 estimate D2E/DX2 ! ! D80 D(15,16,20,21) 176.9331 estimate D2E/DX2 ! ! D81 D(18,16,20,19) -156.7294 estimate D2E/DX2 ! ! D82 D(18,16,20,21) 24.5015 estimate D2E/DX2 ! ! D83 D(22,19,20,16) 7.0395 estimate D2E/DX2 ! ! D84 D(22,19,20,21) -174.0589 estimate D2E/DX2 ! ! D85 D(20,19,22,15) -7.0267 estimate D2E/DX2 ! ! D86 D(20,19,22,23) 174.0896 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -1.034170 0.777701 1.445096 2 6 0 -1.408979 1.367783 0.101559 3 6 0 -2.332217 0.704114 -0.700485 4 6 0 -2.333648 -0.699314 -0.702114 5 6 0 -1.411711 -1.366719 0.098292 6 6 0 -1.035429 -0.780699 1.443187 7 1 0 -2.868946 1.243637 -1.477612 8 1 0 -1.281711 2.442853 -0.001375 9 1 0 -0.079316 1.180433 1.794294 10 1 0 -1.782861 1.138505 2.162556 11 1 0 -2.871618 -1.235924 -1.480397 12 1 0 -1.286806 -2.441827 -0.007125 13 1 0 -1.784095 -1.142380 2.160224 14 1 0 -0.080936 -1.185971 1.790270 15 6 0 0.413603 -0.698623 -1.113579 16 6 0 0.414182 0.699313 -1.112974 17 1 0 0.126601 -1.338824 -1.934820 18 1 0 0.127086 1.340533 -1.933382 19 8 0 2.035646 -0.000851 0.408004 20 6 0 1.486866 1.138239 -0.193622 21 8 0 1.878370 2.241997 0.077533 22 6 0 1.485699 -1.139000 -0.194105 23 8 0 1.875663 -2.243371 0.076940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514520 0.000000 3 C 2.508756 1.391438 0.000000 4 C 2.912169 2.402872 1.403430 0.000000 5 C 2.560265 2.734505 2.402858 1.391419 0.000000 6 C 1.558402 2.560367 2.912329 2.508847 1.514513 7 H 3.482201 2.154228 1.087699 2.159398 3.379492 8 H 2.219524 1.087459 2.148379 3.386860 3.813092 9 H 1.093562 2.160661 3.395050 3.853247 3.337616 10 H 1.097937 2.107146 2.947455 3.447793 3.267275 11 H 3.998676 3.379525 2.159390 1.087698 2.154227 12 H 3.540922 3.813118 3.386824 2.148311 1.087461 13 H 2.181859 3.267986 3.448715 2.948100 2.107264 14 H 2.209934 3.337230 3.852862 3.394632 2.160190 15 C 3.289741 3.011378 3.110924 2.777893 2.290580 16 C 2.940679 2.290384 2.777207 3.110552 3.011567 17 H 4.153420 3.718947 3.426801 2.825130 2.549652 18 H 3.616547 2.549750 2.823692 3.425231 3.718173 19 O 3.332488 3.719208 4.561135 4.561901 3.720993 20 C 3.028367 2.919887 3.876954 4.269835 3.842106 21 O 3.535149 3.401689 4.549664 5.196177 4.883431 22 C 3.565174 3.840643 4.269657 3.877990 2.921016 23 O 4.412013 4.881589 5.195990 4.550751 3.402323 6 7 8 9 10 6 C 0.000000 7 H 3.998848 0.000000 8 H 3.541003 2.477238 0.000000 9 H 2.209857 4.300163 2.502775 0.000000 10 H 2.181626 3.800192 2.575863 1.743399 0.000000 11 H 3.482264 2.479564 4.271851 4.935517 4.482679 12 H 2.219446 4.271785 4.884686 4.221837 4.215728 13 H 1.097933 4.483729 4.216491 2.904417 2.280887 14 H 1.093512 4.935083 4.221400 2.366408 2.904881 15 C 2.939980 3.831452 3.738978 3.497077 4.351155 16 C 3.290253 3.347862 2.674255 2.987846 3.968499 17 H 3.615626 3.981387 4.474666 4.505036 5.154774 18 H 4.153587 3.032049 2.632958 3.736817 4.523872 19 O 3.333357 5.399937 4.140548 2.791110 4.354030 20 C 3.566993 4.542338 3.066593 2.531110 4.030222 21 O 4.414966 5.094331 3.167441 2.811889 4.355414 22 C 3.027407 5.127112 4.530494 3.432604 4.628646 23 O 3.532775 6.089924 5.651180 4.300428 5.401081 11 12 13 14 15 11 H 0.000000 12 H 2.477168 0.000000 13 H 3.800734 2.575512 0.000000 14 H 4.299728 2.502384 1.743421 0.000000 15 C 3.349018 2.674769 3.967944 2.985702 0.000000 16 C 3.831008 3.739388 4.351790 3.496893 1.397936 17 H 3.034206 2.632554 4.523133 3.733997 1.080122 18 H 3.979391 4.473903 5.155102 4.504673 2.216377 19 O 5.401176 4.143595 4.354743 2.791968 2.330906 20 C 5.127263 4.532649 4.630443 3.434499 2.317817 21 O 6.089784 5.653646 5.404189 4.303872 3.494501 22 C 4.544244 3.069056 4.029197 2.528694 1.479444 23 O 5.096756 3.169805 4.352710 2.807468 2.437458 16 17 18 19 20 16 C 0.000000 17 H 2.216334 0.000000 18 H 1.080119 2.679357 0.000000 19 O 2.330826 3.305064 3.305148 0.000000 20 C 1.479363 3.319327 2.217361 1.400228 0.000000 21 O 2.437422 4.465483 2.814856 2.272513 1.202116 22 C 2.317728 2.217468 3.319488 1.400129 2.277239 23 O 3.494454 2.815067 4.465790 2.272464 3.414623 21 22 23 21 O 0.000000 22 C 3.414545 0.000000 23 O 4.485369 1.202153 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 1.034170 -0.777701 1.445096 2 6 0 1.408979 -1.367783 0.101559 3 6 0 2.332217 -0.704114 -0.700485 4 6 0 2.333648 0.699314 -0.702114 5 6 0 1.411711 1.366719 0.098292 6 6 0 1.035429 0.780699 1.443187 7 1 0 2.868946 -1.243637 -1.477612 8 1 0 1.281711 -2.442853 -0.001375 9 1 0 0.079316 -1.180433 1.794294 10 1 0 1.782861 -1.138505 2.162556 11 1 0 2.871618 1.235924 -1.480397 12 1 0 1.286806 2.441827 -0.007125 13 1 0 1.784095 1.142380 2.160224 14 1 0 0.080936 1.185971 1.790270 15 6 0 -0.413603 0.698623 -1.113579 16 6 0 -0.414182 -0.699313 -1.112974 17 1 0 -0.126601 1.338824 -1.934820 18 1 0 -0.127086 -1.340533 -1.933382 19 8 0 -2.035646 0.000851 0.408004 20 6 0 -1.486866 -1.138239 -0.193622 21 8 0 -1.878370 -2.241997 0.077533 22 6 0 -1.485699 1.139000 -0.194105 23 8 0 -1.875663 2.243371 0.076940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958642 0.8576955 0.6606501 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 814.1754608746 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 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) = -612.679310853 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0092 ********************************************************************** 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 -- -19.20306 -19.15156 -19.15154 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23046 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12479 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81604 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63850 -0.62135 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50646 -0.50299 -0.48946 -0.46037 Alpha occ. eigenvalues -- -0.45478 -0.44231 -0.43983 -0.43601 -0.42798 Alpha occ. eigenvalues -- -0.41807 -0.40827 -0.39230 -0.37150 -0.36851 Alpha occ. eigenvalues -- -0.35458 -0.34490 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24216 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03439 0.04518 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17167 0.17419 0.18639 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27110 0.27932 0.32352 0.32748 0.39009 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44884 0.45760 0.46692 Alpha virt. eigenvalues -- 0.49412 0.51155 0.52323 0.53600 0.54193 Alpha virt. eigenvalues -- 0.56003 0.57676 0.58961 0.60038 0.60800 Alpha virt. eigenvalues -- 0.61605 0.63705 0.64179 0.64840 0.67740 Alpha virt. eigenvalues -- 0.69910 0.69966 0.73252 0.76274 0.76494 Alpha virt. eigenvalues -- 0.77487 0.79632 0.80061 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83832 0.84026 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86522 0.88673 0.89331 0.91082 0.93355 Alpha virt. eigenvalues -- 0.94485 0.97564 0.98517 0.99971 1.00648 Alpha virt. eigenvalues -- 1.03240 1.07038 1.07684 1.10063 1.10349 Alpha virt. eigenvalues -- 1.13320 1.16475 1.17530 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24042 1.27618 1.33204 1.35504 1.38805 Alpha virt. eigenvalues -- 1.38856 1.39712 1.43767 1.47167 1.47350 Alpha virt. eigenvalues -- 1.48140 1.50626 1.51624 1.60108 1.62367 Alpha virt. eigenvalues -- 1.68556 1.70753 1.71615 1.73490 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78512 1.80426 1.80958 1.83288 Alpha virt. eigenvalues -- 1.84631 1.85163 1.85175 1.87088 1.89814 Alpha virt. eigenvalues -- 1.94860 1.95143 1.95990 1.98227 1.98766 Alpha virt. eigenvalues -- 2.04136 2.04611 2.06700 2.09126 2.09857 Alpha virt. eigenvalues -- 2.14601 2.15956 2.22488 2.22934 2.25722 Alpha virt. eigenvalues -- 2.25860 2.28491 2.29268 2.30826 2.36273 Alpha virt. eigenvalues -- 2.36522 2.40345 2.42320 2.44871 2.50039 Alpha virt. eigenvalues -- 2.52765 2.55811 2.58302 2.62668 2.64354 Alpha virt. eigenvalues -- 2.65721 2.65992 2.67468 2.69516 2.70051 Alpha virt. eigenvalues -- 2.72315 2.81564 2.82343 2.90362 2.91251 Alpha virt. eigenvalues -- 2.99703 3.02489 3.09366 3.14508 3.23548 Alpha virt. eigenvalues -- 4.04691 4.11117 4.12095 4.20147 4.28982 Alpha virt. eigenvalues -- 4.29800 4.37616 4.39943 4.48851 4.55250 Alpha virt. eigenvalues -- 4.58703 4.73815 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081266 0.381297 -0.031822 -0.029362 -0.033547 0.321495 2 C 0.381297 4.979814 0.538769 -0.039120 -0.022521 -0.033529 3 C -0.031822 0.538769 4.899182 0.514854 -0.039091 -0.029368 4 C -0.029362 -0.039120 0.514854 4.899013 0.538826 -0.031818 5 C -0.033547 -0.022521 -0.039091 0.538826 4.979731 0.381327 6 C 0.321495 -0.033529 -0.029368 -0.031818 0.381327 5.081313 7 H 0.005149 -0.048883 0.370491 -0.047976 0.005576 -0.000144 8 H -0.045505 0.364979 -0.039214 0.006559 0.000205 0.004804 9 H 0.360117 -0.031072 0.003525 0.000807 0.001459 -0.026272 10 H 0.376809 -0.038412 -0.006117 0.001713 0.001983 -0.032840 11 H -0.000144 0.005577 -0.047984 0.370493 -0.048887 0.005151 12 H 0.004807 0.000205 0.006561 -0.039226 0.364990 -0.045516 13 H -0.032833 0.001988 0.001708 -0.006103 -0.038407 0.376824 14 H -0.026266 0.001456 0.000809 0.003526 -0.031112 0.360058 15 C -0.009491 -0.016542 -0.028569 -0.010266 0.099071 -0.004652 16 C -0.004660 0.099099 -0.010282 -0.028562 -0.016545 -0.009479 17 H 0.000096 0.000915 -0.000015 -0.004735 -0.010199 0.000906 18 H 0.000911 -0.010215 -0.004735 -0.000019 0.000915 0.000095 19 O 0.001231 -0.001356 -0.000002 -0.000002 -0.001341 0.001215 20 C -0.004084 -0.001986 0.000628 0.000412 -0.000143 0.000600 21 O -0.003689 -0.000631 0.000156 0.000003 0.000013 0.000025 22 C 0.000598 -0.000149 0.000411 0.000631 -0.001993 -0.004077 23 O 0.000024 0.000014 0.000003 0.000156 -0.000617 -0.003727 7 8 9 10 11 12 1 C 0.005149 -0.045505 0.360117 0.376809 -0.000144 0.004807 2 C -0.048883 0.364979 -0.031072 -0.038412 0.005577 0.000205 3 C 0.370491 -0.039214 0.003525 -0.006117 -0.047984 0.006561 4 C -0.047976 0.006559 0.000807 0.001713 0.370493 -0.039226 5 C 0.005576 0.000205 0.001459 0.001983 -0.048887 0.364990 6 C -0.000144 0.004804 -0.026272 -0.032840 0.005151 -0.045516 7 H 0.585915 -0.006818 -0.000168 -0.000045 -0.006812 -0.000125 8 H -0.006818 0.562598 -0.000901 -0.000808 -0.000125 -0.000003 9 H -0.000168 -0.000901 0.544441 -0.035947 0.000013 -0.000129 10 H -0.000045 -0.000808 -0.035947 0.572322 -0.000004 -0.000103 11 H -0.006812 -0.000125 0.000013 -0.000004 0.585945 -0.006821 12 H -0.000125 -0.000003 -0.000129 -0.000103 -0.006821 0.562685 13 H -0.000004 -0.000103 0.003827 -0.012218 -0.000045 -0.000811 14 H 0.000013 -0.000129 -0.008526 0.003829 -0.000168 -0.000896 15 C -0.000161 0.001323 0.000915 0.000118 0.000791 -0.011793 16 C 0.000789 -0.011823 -0.008185 0.001864 -0.000162 0.001322 17 H -0.000002 -0.000033 -0.000021 0.000005 0.000774 -0.000685 18 H 0.000779 -0.000684 0.000147 -0.000035 -0.000003 -0.000033 19 O 0.000000 0.000042 0.000013 0.000040 0.000000 0.000042 20 C -0.000021 -0.000328 0.007929 0.000185 0.000006 -0.000007 21 O -0.000001 0.002169 0.004212 -0.000022 0.000000 0.000000 22 C 0.000006 -0.000007 -0.000194 -0.000059 -0.000021 -0.000330 23 O 0.000000 0.000000 -0.000014 -0.000001 -0.000001 0.002151 13 14 15 16 17 18 1 C -0.032833 -0.026266 -0.009491 -0.004660 0.000096 0.000911 2 C 0.001988 0.001456 -0.016542 0.099099 0.000915 -0.010215 3 C 0.001708 0.000809 -0.028569 -0.010282 -0.000015 -0.004735 4 C -0.006103 0.003526 -0.010266 -0.028562 -0.004735 -0.000019 5 C -0.038407 -0.031112 0.099071 -0.016545 -0.010199 0.000915 6 C 0.376824 0.360058 -0.004652 -0.009479 0.000906 0.000095 7 H -0.000004 0.000013 -0.000161 0.000789 -0.000002 0.000779 8 H -0.000103 -0.000129 0.001323 -0.011823 -0.000033 -0.000684 9 H 0.003827 -0.008526 0.000915 -0.008185 -0.000021 0.000147 10 H -0.012218 0.003829 0.000118 0.001864 0.000005 -0.000035 11 H -0.000045 -0.000168 0.000791 -0.000162 0.000774 -0.000003 12 H -0.000811 -0.000896 -0.011793 0.001322 -0.000685 -0.000033 13 H 0.572315 -0.035943 0.001866 0.000118 -0.000035 0.000005 14 H -0.035943 0.544433 -0.008239 0.000911 0.000149 -0.000021 15 C 0.001866 -0.008239 5.385520 0.356854 0.365870 -0.031307 16 C 0.000118 0.000911 0.356854 5.385434 -0.031301 0.365858 17 H -0.000035 0.000149 0.365870 -0.031301 0.528257 -0.002775 18 H 0.000005 -0.000021 -0.031307 0.365858 -0.002775 0.528330 19 O 0.000040 -0.000020 -0.098260 -0.098212 0.002656 0.002658 20 C -0.000058 -0.000191 -0.029111 0.327304 0.004089 -0.029705 21 O -0.000001 -0.000013 0.003832 -0.074052 -0.000034 0.000190 22 C 0.000186 0.007984 0.327344 -0.029141 -0.029693 0.004092 23 O -0.000021 0.004278 -0.074053 0.003830 0.000190 -0.000034 19 20 21 22 23 1 C 0.001231 -0.004084 -0.003689 0.000598 0.000024 2 C -0.001356 -0.001986 -0.000631 -0.000149 0.000014 3 C -0.000002 0.000628 0.000156 0.000411 0.000003 4 C -0.000002 0.000412 0.000003 0.000631 0.000156 5 C -0.001341 -0.000143 0.000013 -0.001993 -0.000617 6 C 0.001215 0.000600 0.000025 -0.004077 -0.003727 7 H 0.000000 -0.000021 -0.000001 0.000006 0.000000 8 H 0.000042 -0.000328 0.002169 -0.000007 0.000000 9 H 0.000013 0.007929 0.004212 -0.000194 -0.000014 10 H 0.000040 0.000185 -0.000022 -0.000059 -0.000001 11 H 0.000000 0.000006 0.000000 -0.000021 -0.000001 12 H 0.000042 -0.000007 0.000000 -0.000330 0.002151 13 H 0.000040 -0.000058 -0.000001 0.000186 -0.000021 14 H -0.000020 -0.000191 -0.000013 0.007984 0.004278 15 C -0.098260 -0.029111 0.003832 0.327344 -0.074053 16 C -0.098212 0.327304 -0.074052 -0.029141 0.003830 17 H 0.002656 0.004089 -0.000034 -0.029693 0.000190 18 H 0.002658 -0.029705 0.000190 0.004092 -0.000034 19 O 8.376220 0.209034 -0.063852 0.209146 -0.063848 20 C 0.209034 4.324045 0.591091 -0.024519 -0.000005 21 O -0.063852 0.591091 7.998329 -0.000010 -0.000030 22 C 0.209146 -0.024519 -0.000010 4.324135 0.590833 23 O -0.063848 -0.000005 -0.000030 0.590833 7.998627 Mulliken charges: 1 1 C -0.312398 2 C -0.129698 3 C -0.099898 4 C -0.099804 5 C -0.129694 6 C -0.312392 7 H 0.142442 8 H 0.163801 9 H 0.184022 10 H 0.167744 11 H 0.142427 12 H 0.163713 13 H 0.167707 14 H 0.184077 15 C -0.221060 16 C -0.220977 17 H 0.175622 18 H 0.175587 19 O -0.475446 20 C 0.624837 21 O -0.457684 22 C 0.624829 23 O -0.457755 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039367 2 C 0.034103 3 C 0.042544 4 C 0.042623 5 C 0.034020 6 C 0.039392 15 C -0.045438 16 C -0.045391 19 O -0.475446 20 C 0.624837 21 O -0.457684 22 C 0.624829 23 O -0.457755 Electronic spatial extent (au): = 1897.8917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= -0.0033 Z= -1.6312 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4252 YY= -81.7949 ZZ= -68.4206 XY= -0.0017 XZ= 1.7988 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2116 YY= -4.5814 ZZ= 8.7929 XY= -0.0017 XZ= 1.7988 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6074 YYY= -0.0391 ZZZ= 0.8686 XYY= 26.9260 XXY= 0.0332 XXZ= -10.7839 XZZ= -0.2127 YZZ= 0.0026 YYZ= -4.0855 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.7927 YYYY= -844.9407 ZZZZ= -410.8924 XXXY= -0.0583 XXXZ= -8.2174 YYYX= 0.0205 YYYZ= 0.0104 ZZZX= -4.2229 ZZZY= -0.0152 XXYY= -374.7096 XXZZ= -253.5972 YYZZ= -189.1932 XXYZ= 0.0232 YYXZ= -0.9414 ZZXY= 0.0061 N-N= 8.141754608746D+02 E-N=-3.055704059473D+03 KE= 6.071045981382D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019211 -0.000025852 0.000060176 2 6 0.000024282 0.000002166 -0.000013408 3 6 0.000004044 0.000000021 -0.000002298 4 6 0.000002415 0.000003647 -0.000005008 5 6 0.000006362 -0.000005573 0.000003710 6 6 -0.000002366 -0.000004224 -0.000006418 7 1 -0.000000652 -0.000000495 -0.000001194 8 1 -0.000006465 0.000000870 0.000003432 9 1 -0.000009036 0.000007143 -0.000056155 10 1 0.000000521 0.000017002 -0.000007014 11 1 0.000003256 0.000001127 -0.000005868 12 1 0.000005956 -0.000000383 -0.000003290 13 1 -0.000003110 0.000006448 -0.000001933 14 1 -0.000000529 -0.000002429 0.000002219 15 6 -0.000004417 0.000013834 -0.000004646 16 6 -0.000033412 0.000002195 0.000003234 17 1 0.000000779 -0.000000850 0.000002067 18 1 0.000012253 -0.000002973 -0.000006183 19 8 0.000040416 0.000018477 0.000008613 20 6 0.000002978 -0.000056778 0.000013345 21 8 0.000002738 0.000024209 0.000018442 22 6 -0.000034656 -0.000009309 0.000001314 23 8 0.000007855 0.000011731 -0.000003136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060176 RMS 0.000016571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034735 RMS 0.000007752 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060250 RMS(Int)= 0.00015231 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033427 0.777538 1.444677 2 6 0 -1.408034 1.367498 0.101014 3 6 0 -2.331585 0.703965 -0.700817 4 6 0 -2.333531 -0.699415 -0.702201 5 6 0 -1.411824 -1.366832 0.098345 6 6 0 -1.035190 -0.780820 1.443093 7 1 0 -2.868175 1.243562 -1.477988 8 1 0 -1.280462 2.442513 -0.002116 9 1 0 -0.078447 1.180095 1.793732 10 1 0 -1.781977 1.138658 2.162124 11 1 0 -2.871638 -1.235970 -1.480428 12 1 0 -1.287157 -2.441982 -0.006931 13 1 0 -1.783868 -1.142280 2.160229 14 1 0 -0.080752 -1.186227 1.790170 15 6 0 0.413109 -0.698511 -1.113332 16 6 0 0.413212 0.699509 -1.112410 17 1 0 0.126269 -1.338634 -1.934690 18 1 0 0.125926 1.340793 -1.932702 19 8 0 2.034943 -0.000622 0.408375 20 6 0 1.485871 1.138457 -0.193023 21 8 0 1.877189 2.242244 0.078285 22 6 0 1.485296 -1.138805 -0.193947 23 8 0 1.875523 -2.243130 0.076905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514534 0.000000 3 C 2.508739 1.391458 0.000000 4 C 2.912172 2.402880 1.403382 0.000000 5 C 2.560101 2.734334 2.402670 1.391353 0.000000 6 C 1.558360 2.560363 2.912314 2.508905 1.514467 7 H 3.482162 2.154210 1.087699 2.159363 3.379341 8 H 2.219545 1.087459 2.148393 3.386855 3.812933 9 H 1.093562 2.160605 3.395012 3.853264 3.337524 10 H 1.097937 2.107220 2.947450 3.447766 3.267060 11 H 3.998684 3.379518 2.159351 1.087698 2.154230 12 H 3.540742 3.812925 3.386633 2.148217 1.087461 13 H 2.181943 3.268119 3.448796 2.948180 2.107179 14 H 2.209826 3.337130 3.852803 3.394689 2.160241 15 C 3.288555 3.009915 3.109734 2.777239 2.290239 16 C 2.938970 2.288131 2.775489 3.109640 3.011055 17 H 4.152493 3.717705 3.425741 2.824579 2.549462 18 H 3.614975 2.547498 2.821781 3.424254 3.717669 19 O 3.330818 3.717568 4.559969 4.561278 3.720598 20 C 3.026414 2.917807 3.875513 4.269059 3.841615 21 O 3.533281 3.399762 4.548305 5.195448 4.882974 22 C 3.563906 3.839259 4.268641 3.877476 2.920742 23 O 4.411035 4.880467 5.195188 4.550406 3.402206 6 7 8 9 10 6 C 0.000000 7 H 3.998834 0.000000 8 H 3.540998 2.477199 0.000000 9 H 2.209863 4.300089 2.502720 0.000000 10 H 2.181535 3.800165 2.575945 1.743401 0.000000 11 H 3.482338 2.479535 4.271824 4.935525 4.482678 12 H 2.219350 4.271634 4.884502 4.221707 4.215523 13 H 1.097933 4.483814 4.216621 2.904515 2.280940 14 H 1.093512 4.935024 4.221297 2.366327 2.904757 15 C 2.939329 3.830332 3.737514 3.495970 4.349966 16 C 3.289353 3.346213 2.671955 2.986361 3.966647 17 H 3.615185 3.980328 4.473344 4.504113 5.153860 18 H 4.152761 3.029994 2.630375 3.735492 4.522008 19 O 3.332427 5.398789 4.138758 2.789215 4.352295 20 C 3.565985 4.540914 3.064246 2.529035 4.028095 21 O 4.414019 5.092920 3.165017 2.809880 4.353135 22 C 3.026698 5.126124 4.529023 3.431247 4.627417 23 O 3.532290 6.089121 5.649933 4.299298 5.400180 11 12 13 14 15 11 H 0.000000 12 H 2.477143 0.000000 13 H 3.800842 2.575370 0.000000 14 H 4.299805 2.502379 1.743410 0.000000 15 C 3.348609 2.674830 3.967347 2.985312 0.000000 16 C 3.830373 3.739292 4.350806 3.496423 1.398020 17 H 3.033865 2.632755 4.522780 3.733720 1.080122 18 H 3.978649 4.473788 5.154129 4.504256 2.216439 19 O 5.400759 4.143557 4.353814 2.791269 2.330877 20 C 5.126714 4.532533 4.629336 3.433878 2.317809 21 O 6.089246 5.653522 5.403039 4.303312 3.494498 22 C 4.543935 3.069159 4.028597 2.528137 1.479430 23 O 5.096587 3.170034 4.352385 2.807015 2.437452 16 17 18 19 20 16 C 0.000000 17 H 2.216418 0.000000 18 H 1.080119 2.679429 0.000000 19 O 2.330876 3.305037 3.305205 0.000000 20 C 1.479373 3.319323 2.217402 1.400236 0.000000 21 O 2.437420 4.465476 2.814890 2.272508 1.202116 22 C 2.317831 2.217447 3.319573 1.400130 2.277263 23 O 3.494561 2.815052 4.465884 2.272472 3.414649 21 22 23 21 O 0.000000 22 C 3.414554 0.000000 23 O 4.485374 1.202153 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 1.032566 -0.777784 1.444929 2 6 0 1.407530 -1.367769 0.101377 3 6 0 2.331517 -0.704406 -0.700091 4 6 0 2.333772 0.698974 -0.701416 5 6 0 1.411922 1.366560 0.098825 6 6 0 1.034673 0.780574 1.443412 7 1 0 2.868270 -1.244088 -1.477091 8 1 0 1.279759 -2.442752 -0.001845 9 1 0 0.077372 -1.180146 1.793622 10 1 0 1.780778 -1.139099 2.162633 11 1 0 2.872278 1.235443 -1.479425 12 1 0 1.287529 2.441741 -0.006451 13 1 0 1.783171 1.141839 2.160834 14 1 0 0.080199 1.186177 1.790160 15 6 0 -0.412719 0.698690 -1.113541 16 6 0 -0.413130 -0.699329 -1.112678 17 1 0 -0.125441 1.338786 -1.934768 18 1 0 -0.125688 -1.340642 -1.932892 19 8 0 -2.035257 0.001094 0.407550 20 6 0 -1.486217 -1.138080 -0.193697 21 8 0 -1.877877 -2.241792 0.077423 22 6 0 -1.485142 1.139182 -0.194525 23 8 0 -1.875224 2.243582 0.076232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959836 0.8581721 0.6609062 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 814.2791023133 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= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000148 0.000072 Ang= 0.02 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) = -612.679310680 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 -0.000075274 0.000005014 0.000124053 2 6 0.000161088 -0.000016150 -0.000009702 3 6 -0.000136640 -0.000076472 -0.000041132 4 6 -0.000089148 0.000146663 -0.000052363 5 6 0.000174847 -0.000071945 0.000001643 6 6 -0.000023520 0.000004366 0.000011531 7 1 -0.000006598 -0.000001817 -0.000000803 8 1 -0.000023817 0.000003098 0.000020998 9 1 -0.000024331 -0.000000378 -0.000042762 10 1 0.000000554 0.000023421 -0.000010010 11 1 -0.000001240 -0.000002991 0.000004390 12 1 0.000009516 -0.000003668 -0.000005731 13 1 -0.000005992 0.000023476 0.000009319 14 1 -0.000008552 -0.000018182 -0.000009110 15 6 -0.000031912 -0.000085600 0.000036317 16 6 -0.000099788 0.000067514 0.000039370 17 1 0.000018079 0.000005239 -0.000007349 18 1 0.000077718 -0.000016982 -0.000035103 19 8 0.000034789 0.000048083 0.000011035 20 6 0.000087103 -0.000053548 -0.000018474 21 8 -0.000008921 0.000020386 0.000021933 22 6 -0.000040685 -0.000010721 -0.000053570 23 8 0.000012724 0.000011193 0.000005521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174847 RMS 0.000054078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132579 RMS 0.000022137 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060247 RMS(Int)= 0.00015232 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033931 0.777822 1.445002 2 6 0 -1.409092 1.367896 0.101613 3 6 0 -2.332100 0.704216 -0.700572 4 6 0 -2.333015 -0.699165 -0.702445 5 6 0 -1.410765 -1.366434 0.097748 6 6 0 -1.034686 -0.780536 1.442769 7 1 0 -2.868965 1.243683 -1.477643 8 1 0 -1.282061 2.443008 -0.001181 9 1 0 -0.079132 1.180689 1.794194 10 1 0 -1.782634 1.138404 2.162561 11 1 0 -2.870847 -1.235849 -1.480773 12 1 0 -1.285556 -2.441488 -0.007865 13 1 0 -1.783211 -1.142533 2.159792 14 1 0 -0.080066 -1.185633 1.789709 15 6 0 0.412632 -0.698819 -1.113016 16 6 0 0.413687 0.699201 -1.112727 17 1 0 0.125440 -1.339084 -1.934141 18 1 0 0.126754 1.340344 -1.933252 19 8 0 2.034942 -0.001080 0.408374 20 6 0 1.486463 1.138044 -0.193464 21 8 0 1.878230 2.241756 0.077498 22 6 0 1.484703 -1.139218 -0.193507 23 8 0 1.874481 -2.243617 0.077691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514474 0.000000 3 C 2.508814 1.391372 0.000000 4 C 2.912154 2.402683 1.403382 0.000000 5 C 2.560260 2.734334 2.402866 1.391439 0.000000 6 C 1.558360 2.560204 2.912332 2.508829 1.514527 7 H 3.482274 2.154230 1.087699 2.159359 3.379485 8 H 2.219428 1.087459 2.148285 3.386669 3.812899 9 H 1.093562 2.160711 3.395107 3.853187 3.337516 10 H 1.097937 2.107061 2.947535 3.447875 3.267408 11 H 3.998661 3.379373 2.159355 1.087698 2.154210 12 H 3.540917 3.812959 3.386819 2.148325 1.087461 13 H 2.181768 3.267771 3.448687 2.948095 2.107338 14 H 2.209940 3.337138 3.852879 3.394593 2.160134 15 C 3.288841 3.010866 3.110011 2.776175 2.288327 16 C 2.940028 2.290043 2.776552 3.109362 3.010104 17 H 4.152595 3.718444 3.425824 2.823221 2.547400 18 H 3.616106 2.549560 2.823140 3.424171 3.716931 19 O 3.331556 3.718813 4.560511 4.560734 3.719352 20 C 3.027659 2.919612 3.876439 4.268818 3.840722 21 O 3.534664 3.401572 4.549318 5.195374 4.882308 22 C 3.564165 3.840152 4.268881 3.876550 2.918937 23 O 4.411065 4.881133 5.195261 4.549393 3.400397 6 7 8 9 10 6 C 0.000000 7 H 3.998856 0.000000 8 H 3.540822 2.477213 0.000000 9 H 2.209748 4.300240 2.502771 0.000000 10 H 2.181710 3.800300 2.575722 1.743388 0.000000 11 H 3.482225 2.479535 4.271700 4.935458 4.482763 12 H 2.219467 4.271758 4.884501 4.221734 4.215858 13 H 1.097933 4.483729 4.216286 2.904292 2.280939 14 H 1.093512 4.935091 4.221269 2.366326 2.904979 15 C 2.938272 3.830816 3.738882 3.496606 4.350171 16 C 3.289068 3.347452 2.674315 2.987457 3.967901 17 H 3.614054 3.980646 4.474552 4.504619 5.153801 18 H 4.152661 3.031709 2.633159 3.736541 4.523519 19 O 3.331687 5.399519 4.140509 2.790409 4.353101 20 C 3.565725 4.542029 3.066697 2.530552 4.029621 21 O 4.413988 5.094161 3.167670 2.811436 4.355089 22 C 3.025453 5.126564 4.530377 3.431983 4.627538 23 O 3.530906 6.089386 5.651056 4.299868 5.399930 11 12 13 14 15 11 H 0.000000 12 H 2.477129 0.000000 13 H 3.800707 2.575593 0.000000 14 H 4.299655 2.502329 1.743423 0.000000 15 C 3.347370 2.672470 3.966092 2.984217 0.000000 16 C 3.829888 3.737924 4.350602 3.495787 1.398020 17 H 3.032151 2.629970 4.521269 3.732672 1.080122 18 H 3.978331 4.472581 5.154189 4.503751 2.216461 19 O 5.400028 4.141806 4.353008 2.790074 2.330957 20 C 5.126273 4.531179 4.629213 3.433142 2.317920 21 O 6.088980 5.652397 5.403287 4.302741 3.494607 22 C 4.542819 3.066709 4.027070 2.526619 1.479454 23 O 5.095346 3.167382 4.350431 2.805458 2.437455 16 17 18 19 20 16 C 0.000000 17 H 2.216396 0.000000 18 H 1.080119 2.679428 0.000000 19 O 2.330796 3.305122 3.305120 0.000000 20 C 1.479349 3.319412 2.217340 1.400230 0.000000 21 O 2.437416 4.465577 2.814841 2.272521 1.202116 22 C 2.317720 2.217510 3.319483 1.400137 2.277263 23 O 3.494452 2.815101 4.465783 2.272459 3.414633 21 22 23 21 O 0.000000 22 C 3.414570 0.000000 23 O 4.485374 1.202153 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 1.033413 -0.777576 1.445320 2 6 0 1.409188 -1.367625 0.102091 3 6 0 2.332340 -0.703775 -0.699788 4 6 0 2.332949 0.699605 -0.701721 5 6 0 1.410263 1.366706 0.098111 6 6 0 1.033826 0.780782 1.443021 7 1 0 2.869605 -1.243158 -1.476642 8 1 0 1.282431 -2.442769 -0.000702 9 1 0 0.078576 -1.180638 1.794185 10 1 0 1.781936 -1.137963 2.163164 11 1 0 2.870944 1.236375 -1.479877 12 1 0 1.284856 2.441727 -0.007593 13 1 0 1.782014 1.142974 2.160299 14 1 0 0.078993 1.185684 1.789599 15 6 0 -0.412550 0.698639 -1.113283 16 6 0 -0.413298 -0.699381 -1.112936 17 1 0 -0.125202 1.338932 -1.934331 18 1 0 -0.125928 -1.340496 -1.933330 19 8 0 -2.035257 0.000608 0.407551 20 6 0 -1.486309 -1.138420 -0.194042 21 8 0 -1.877932 -2.242207 0.076826 22 6 0 -1.485050 1.138842 -0.194180 23 8 0 -1.875169 2.243167 0.076830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959832 0.8581722 0.6609064 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 814.2791136817 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= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000000 -0.000144 Ang= -0.02 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) = -612.679310651 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 -0.000040424 -0.000034520 0.000078046 2 6 0.000192934 0.000068355 -0.000015320 3 6 -0.000087826 -0.000142882 -0.000049947 4 6 -0.000138026 0.000080539 -0.000043658 5 6 0.000143222 0.000012402 0.000007346 6 6 -0.000058546 -0.000035013 0.000057539 7 1 -0.000005150 0.000003604 0.000009080 8 1 -0.000002905 0.000004147 0.000000976 9 1 -0.000016996 0.000022949 -0.000067399 10 1 -0.000002381 -0.000000043 0.000004175 11 1 -0.000002690 0.000002460 -0.000005468 12 1 -0.000011378 -0.000002600 0.000014253 13 1 -0.000003091 0.000000040 -0.000004925 14 1 -0.000015887 0.000005080 0.000015676 15 6 -0.000070967 -0.000051478 0.000031362 16 6 -0.000060714 0.000101614 0.000044295 17 1 0.000066306 0.000013174 -0.000026841 18 1 0.000029490 -0.000009020 -0.000015575 19 8 0.000034749 -0.000011146 0.000011020 20 6 -0.000003012 -0.000055375 -0.000041533 21 8 0.000007609 0.000024751 0.000027111 22 6 0.000049391 -0.000012558 -0.000030491 23 8 -0.000003709 0.000015522 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192934 RMS 0.000052036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123480 RMS 0.000022035 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 -- first step. ITU= 0 Eigenvalues --- -0.02019 0.00479 0.00772 0.01128 0.01169 Eigenvalues --- 0.01367 0.01406 0.02025 0.02167 0.02251 Eigenvalues --- 0.02648 0.03217 0.03585 0.03645 0.03780 Eigenvalues --- 0.04236 0.04368 0.04634 0.04955 0.05215 Eigenvalues --- 0.06776 0.07034 0.07281 0.07407 0.08083 Eigenvalues --- 0.08440 0.08653 0.09255 0.09753 0.10577 Eigenvalues --- 0.11601 0.12774 0.12926 0.14591 0.15594 Eigenvalues --- 0.15607 0.20122 0.22237 0.24836 0.24996 Eigenvalues --- 0.25001 0.28532 0.30396 0.32437 0.33218 Eigenvalues --- 0.33911 0.33912 0.34406 0.34412 0.35080 Eigenvalues --- 0.35080 0.35108 0.35108 0.35656 0.35980 Eigenvalues --- 0.35980 0.41023 0.41606 0.44321 0.44375 Eigenvalues --- 0.47309 1.03749 1.03767 Eigenvectors required to have negative eigenvalues: R7 R14 D38 D19 D44 1 -0.61089 -0.56805 0.13838 -0.13338 -0.13174 D1 D45 D7 D67 D69 1 0.12710 -0.11779 0.11679 0.11650 -0.11642 RFO step: Lambda0=3.318846328D-09 Lambda=-1.76139303D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031841 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86203 -0.00001 0.00000 -0.00006 -0.00006 2.86197 R2 2.94495 0.00000 0.00000 0.00002 0.00002 2.94498 R3 2.06653 -0.00002 0.00000 -0.00006 -0.00006 2.06647 R4 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 R5 2.62944 0.00000 0.00000 -0.00001 -0.00001 2.62942 R6 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R7 4.32820 -0.00001 0.00000 0.00027 0.00027 4.32847 R8 2.65210 0.00000 0.00000 0.00001 0.00001 2.65210 R9 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R10 2.62940 0.00001 0.00000 -0.00001 -0.00001 2.62939 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.86202 0.00000 0.00000 0.00003 0.00003 2.86205 R13 2.05500 0.00000 0.00000 0.00000 0.00000 2.05501 R14 4.32857 -0.00001 0.00000 -0.00004 -0.00004 4.32853 R15 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07479 R16 2.06644 0.00000 0.00000 0.00001 0.00001 2.06645 R17 2.64172 -0.00002 0.00000 -0.00005 -0.00005 2.64167 R18 2.04114 0.00000 0.00000 0.00000 0.00000 2.04114 R19 2.79574 0.00000 0.00000 0.00000 0.00000 2.79574 R20 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R21 2.79559 0.00003 0.00000 0.00008 0.00008 2.79567 R22 2.64605 -0.00001 0.00000 -0.00002 -0.00002 2.64603 R23 2.64586 0.00001 0.00000 0.00002 0.00002 2.64588 R24 2.27167 0.00003 0.00000 0.00003 0.00003 2.27170 R25 2.27174 -0.00001 0.00000 -0.00001 -0.00001 2.27173 A1 1.96961 0.00001 0.00000 0.00000 0.00000 1.96961 A2 1.93464 -0.00003 0.00000 -0.00053 -0.00053 1.93411 A3 1.85761 -0.00001 0.00000 0.00007 0.00007 1.85767 A4 1.94913 0.00002 0.00000 0.00003 0.00003 1.94916 A5 1.90590 0.00001 0.00000 0.00030 0.00030 1.90620 A6 1.83975 0.00001 0.00000 0.00017 0.00017 1.83993 A7 2.08255 0.00000 0.00000 0.00009 0.00009 2.08264 A8 2.02660 0.00000 0.00000 -0.00002 -0.00002 2.02658 A9 1.73119 -0.00001 0.00000 -0.00022 -0.00022 1.73096 A10 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A11 1.65419 0.00000 0.00000 0.00003 0.00003 1.65422 A12 1.71649 0.00000 0.00000 0.00005 0.00005 1.71654 A13 2.06953 0.00000 0.00000 0.00003 0.00003 2.06956 A14 2.09747 0.00000 0.00000 0.00000 0.00000 2.09746 A15 2.08827 0.00000 0.00000 -0.00002 -0.00002 2.08826 A16 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A17 2.08826 0.00000 0.00000 -0.00001 -0.00001 2.08826 A18 2.09749 0.00000 0.00000 0.00001 0.00001 2.09750 A19 2.08271 0.00000 0.00000 -0.00002 -0.00002 2.08269 A20 2.08811 0.00000 0.00000 0.00002 0.00002 2.08814 A21 1.65465 0.00000 0.00000 -0.00007 -0.00007 1.65459 A22 2.02649 0.00000 0.00000 0.00002 0.00002 2.02651 A23 1.73044 0.00000 0.00000 0.00007 0.00007 1.73051 A24 1.71686 0.00000 0.00000 -0.00006 -0.00006 1.71679 A25 1.96950 -0.00001 0.00000 0.00002 0.00002 1.96952 A26 1.90622 0.00000 0.00000 -0.00004 -0.00004 1.90619 A27 1.94929 0.00001 0.00000 -0.00001 -0.00001 1.94928 A28 1.85778 0.00001 0.00000 0.00004 0.00004 1.85782 A29 1.93405 0.00000 0.00000 -0.00002 -0.00002 1.93403 A30 1.83985 0.00000 0.00000 0.00001 0.00001 1.83986 A31 1.86688 0.00000 0.00000 0.00005 0.00005 1.86693 A32 1.58844 0.00000 0.00000 0.00004 0.00004 1.58848 A33 1.73334 0.00000 0.00000 -0.00003 -0.00003 1.73331 A34 2.20576 0.00000 0.00000 -0.00001 -0.00001 2.20576 A35 1.87244 0.00000 0.00000 0.00002 0.00002 1.87246 A36 2.08135 0.00000 0.00000 -0.00005 -0.00005 2.08130 A37 1.86686 0.00000 0.00000 -0.00004 -0.00004 1.86682 A38 1.58873 0.00000 0.00000 -0.00002 -0.00002 1.58870 A39 1.73255 0.00000 0.00000 0.00004 0.00004 1.73259 A40 2.20585 0.00000 0.00000 0.00001 0.00001 2.20586 A41 1.87263 -0.00001 0.00000 -0.00005 -0.00005 1.87258 A42 2.08130 0.00001 0.00000 0.00005 0.00005 2.08136 A43 1.89925 -0.00002 0.00000 -0.00007 -0.00007 1.89918 A44 1.88581 0.00002 0.00000 0.00010 0.00010 1.88591 A45 2.27674 -0.00001 0.00000 -0.00004 -0.00004 2.27670 A46 2.12044 -0.00001 0.00000 -0.00006 -0.00006 2.12038 A47 1.88592 0.00002 0.00000 0.00007 0.00007 1.88600 A48 2.27661 0.00000 0.00000 0.00000 0.00000 2.27660 A49 2.12045 -0.00002 0.00000 -0.00006 -0.00006 2.12040 D1 0.58832 0.00000 0.00000 -0.00032 -0.00032 0.58800 D2 -2.98759 0.00000 0.00000 -0.00018 -0.00018 -2.98777 D3 -1.17124 0.00000 0.00000 -0.00025 -0.00025 -1.17149 D4 2.78941 0.00000 0.00000 -0.00071 -0.00071 2.78870 D5 -0.78651 0.00000 0.00000 -0.00057 -0.00057 -0.78708 D6 1.02985 0.00000 0.00000 -0.00064 -0.00064 1.02921 D7 -1.50188 -0.00001 0.00000 -0.00073 -0.00073 -1.50261 D8 1.20539 -0.00001 0.00000 -0.00059 -0.00059 1.20480 D9 3.02175 -0.00001 0.00000 -0.00066 -0.00066 3.02109 D10 -0.00038 0.00000 0.00000 0.00031 0.00031 -0.00007 D11 -2.06288 -0.00001 0.00000 0.00027 0.00027 -2.06261 D12 2.19216 -0.00001 0.00000 0.00029 0.00029 2.19244 D13 -2.19367 0.00003 0.00000 0.00100 0.00100 -2.19267 D14 2.02701 0.00002 0.00000 0.00096 0.00096 2.02798 D15 -0.00114 0.00002 0.00000 0.00098 0.00098 -0.00016 D16 2.06177 0.00000 0.00000 0.00059 0.00059 2.06236 D17 -0.00073 0.00000 0.00000 0.00055 0.00055 -0.00018 D18 -2.02888 0.00000 0.00000 0.00057 0.00057 -2.02831 D19 -0.62136 0.00000 0.00000 0.00013 0.00013 -0.62122 D20 2.77271 0.00000 0.00000 0.00010 0.00010 2.77281 D21 2.96999 0.00000 0.00000 -0.00001 -0.00001 2.96998 D22 0.08087 0.00000 0.00000 -0.00005 -0.00005 0.08082 D23 1.18229 0.00000 0.00000 -0.00009 -0.00009 1.18221 D24 -1.70683 0.00000 0.00000 -0.00012 -0.00012 -1.70695 D25 1.09115 0.00000 0.00000 0.00035 0.00035 1.09149 D26 -2.94512 0.00000 0.00000 0.00034 0.00034 -2.94478 D27 -0.85293 0.00001 0.00000 0.00040 0.00040 -0.85254 D28 -1.01638 0.00000 0.00000 0.00029 0.00029 -1.01609 D29 1.23054 0.00000 0.00000 0.00029 0.00029 1.23082 D30 -2.96046 0.00001 0.00000 0.00034 0.00034 -2.96012 D31 -3.12693 0.00000 0.00000 0.00028 0.00028 -3.12666 D32 -0.88002 0.00000 0.00000 0.00027 0.00027 -0.87975 D33 1.21217 0.00001 0.00000 0.00033 0.00033 1.21250 D34 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D35 -2.89066 0.00000 0.00000 0.00005 0.00005 -2.89061 D36 2.89039 0.00000 0.00000 0.00007 0.00007 2.89047 D37 -0.00018 0.00000 0.00000 0.00009 0.00009 -0.00009 D38 0.62134 0.00000 0.00000 -0.00005 -0.00005 0.62129 D39 -2.97013 0.00000 0.00000 0.00002 0.00002 -2.97011 D40 -1.18175 0.00000 0.00000 -0.00009 -0.00009 -1.18184 D41 -2.77263 0.00000 0.00000 -0.00007 -0.00007 -2.77270 D42 -0.08092 0.00000 0.00000 0.00000 0.00000 -0.08092 D43 1.70746 0.00000 0.00000 -0.00011 -0.00011 1.70735 D44 -0.58780 0.00000 0.00000 -0.00015 -0.00015 -0.58794 D45 1.50284 0.00000 0.00000 -0.00015 -0.00015 1.50269 D46 -2.78853 0.00001 0.00000 -0.00013 -0.00013 -2.78866 D47 2.98824 0.00000 0.00000 -0.00021 -0.00021 2.98803 D48 -1.20430 0.00000 0.00000 -0.00022 -0.00022 -1.20452 D49 0.78751 0.00000 0.00000 -0.00020 -0.00020 0.78731 D50 1.17190 0.00000 0.00000 -0.00019 -0.00019 1.17172 D51 -3.02064 0.00000 0.00000 -0.00019 -0.00019 -3.02083 D52 -1.02883 0.00000 0.00000 -0.00017 -0.00017 -1.02900 D53 1.01416 0.00000 0.00000 0.00028 0.00028 1.01443 D54 -1.23256 0.00000 0.00000 0.00025 0.00025 -1.23231 D55 2.95835 0.00000 0.00000 0.00030 0.00030 2.95865 D56 -1.09350 0.00000 0.00000 0.00030 0.00030 -1.09320 D57 2.94298 0.00000 0.00000 0.00027 0.00027 2.94325 D58 0.85070 0.00000 0.00000 0.00032 0.00032 0.85103 D59 3.12479 0.00000 0.00000 0.00028 0.00028 3.12507 D60 0.87808 0.00000 0.00000 0.00025 0.00025 0.87833 D61 -1.21419 0.00000 0.00000 0.00030 0.00030 -1.21389 D62 0.00120 -0.00001 0.00000 -0.00030 -0.00030 0.00090 D63 -1.82027 0.00000 0.00000 -0.00023 -0.00023 -1.82051 D64 1.84675 0.00000 0.00000 -0.00029 -0.00029 1.84646 D65 1.82225 0.00000 0.00000 -0.00020 -0.00020 1.82205 D66 0.00078 0.00000 0.00000 -0.00014 -0.00014 0.00065 D67 -2.61538 0.00000 0.00000 -0.00019 -0.00019 -2.61557 D68 -1.84518 -0.00001 0.00000 -0.00029 -0.00029 -1.84547 D69 2.61654 0.00000 0.00000 -0.00023 -0.00023 2.61631 D70 0.00037 0.00000 0.00000 -0.00029 -0.00029 0.00009 D71 -1.86540 0.00000 0.00000 -0.00016 -0.00016 -1.86556 D72 1.25437 0.00001 0.00000 0.00051 0.00051 1.25488 D73 0.07439 0.00000 0.00000 -0.00011 -0.00011 0.07428 D74 -3.08903 0.00001 0.00000 0.00056 0.00056 -3.08847 D75 2.73441 0.00000 0.00000 -0.00018 -0.00018 2.73423 D76 -0.42901 0.00000 0.00000 0.00049 0.00049 -0.42852 D77 1.86450 0.00001 0.00000 0.00054 0.00054 1.86505 D78 -1.25561 0.00001 0.00000 0.00032 0.00032 -1.25529 D79 -0.07501 0.00000 0.00000 0.00059 0.00059 -0.07442 D80 3.08806 0.00000 0.00000 0.00037 0.00037 3.08843 D81 -2.73544 0.00001 0.00000 0.00055 0.00055 -2.73489 D82 0.42763 0.00001 0.00000 0.00033 0.00033 0.42796 D83 0.12286 -0.00001 0.00000 -0.00067 -0.00067 0.12219 D84 -3.03790 -0.00001 0.00000 -0.00047 -0.00047 -3.03837 D85 -0.12264 0.00001 0.00000 0.00050 0.00050 -0.12214 D86 3.03844 0.00000 0.00000 -0.00011 -0.00011 3.03833 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001836 0.001800 NO RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-8.642214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034204 0.777845 1.445020 2 6 0 -1.409242 1.367796 0.101524 3 6 0 -2.332351 0.703970 -0.700525 4 6 0 -2.333621 -0.699462 -0.702120 5 6 0 -1.411671 -1.366733 0.098372 6 6 0 -1.035524 -0.780567 1.443260 7 1 0 -2.869143 1.243396 -1.477675 8 1 0 -1.282110 2.442877 -0.001460 9 1 0 -0.079067 1.180595 1.793322 10 1 0 -1.782467 1.139054 2.162723 11 1 0 -2.871459 -1.236148 -1.480445 12 1 0 -1.286603 -2.441829 -0.006999 13 1 0 -1.784267 -1.142112 2.160279 14 1 0 -0.081072 -1.185833 1.790477 15 6 0 0.413535 -0.698555 -1.113580 16 6 0 0.414237 0.699355 -1.112820 17 1 0 0.126474 -1.338635 -1.934894 18 1 0 0.127309 1.340703 -1.933189 19 8 0 2.035963 -0.001174 0.407880 20 6 0 1.486828 1.138033 -0.193177 21 8 0 1.878167 2.241752 0.078433 22 6 0 1.485673 -1.139154 -0.194262 23 8 0 1.875887 -2.243568 0.076222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514489 0.000000 3 C 2.508786 1.391431 0.000000 4 C 2.912239 2.402889 1.403433 0.000000 5 C 2.560305 2.734532 2.402852 1.391413 0.000000 6 C 1.558414 2.560348 2.912288 2.508843 1.514531 7 H 3.482224 2.154219 1.087699 2.159390 3.379485 8 H 2.219480 1.087459 2.148371 3.386871 3.813120 9 H 1.093530 2.160229 3.394663 3.852903 3.337301 10 H 1.097937 2.107169 2.947857 3.448368 3.267722 11 H 3.998752 3.379531 2.159390 1.087700 2.154227 12 H 3.540955 3.813142 3.386829 2.148321 1.087462 13 H 2.181840 3.267836 3.448567 2.948060 2.107307 14 H 2.209940 3.337307 3.852883 3.394640 2.160195 15 C 3.289702 3.011445 3.110881 2.777799 2.290560 16 C 2.940526 2.290528 2.777365 3.110641 3.011586 17 H 4.153371 3.718897 3.426620 2.824950 2.549677 18 H 3.616382 2.549859 2.823972 3.425490 3.718321 19 O 3.332936 3.719861 4.561574 4.562124 3.721120 20 C 3.028040 2.920078 3.877105 4.269806 3.841894 21 O 3.534472 3.401674 4.549727 5.196072 4.883094 22 C 3.565377 3.840940 4.269744 3.877919 2.920965 23 O 4.412616 4.882076 5.196209 4.550828 3.402554 6 7 8 9 10 6 C 0.000000 7 H 3.998806 0.000000 8 H 3.540990 2.477225 0.000000 9 H 2.209866 4.299755 2.502381 0.000000 10 H 2.181856 3.800559 2.575655 1.743489 0.000000 11 H 3.482279 2.479546 4.271844 4.935144 4.483320 12 H 2.219478 4.271791 4.884711 4.221523 4.216195 13 H 1.097929 4.483560 4.216328 2.904709 2.281169 14 H 1.093517 4.935110 4.221501 2.366431 2.904895 15 C 2.940055 3.831412 3.739066 3.496276 4.351252 16 C 3.290216 3.348086 2.674431 2.986738 3.968378 17 H 3.615744 3.981162 4.474607 4.504261 5.154946 18 H 4.153598 3.032439 2.633026 3.735654 4.523760 19 O 3.333691 5.400402 4.141322 2.790947 4.354309 20 C 3.566680 4.542634 3.066984 2.529826 4.029709 21 O 4.414381 5.094619 3.167678 2.810279 4.354360 22 C 3.027622 5.127194 4.530865 3.432221 4.628861 23 O 3.533479 6.090060 5.651703 4.300602 5.401775 11 12 13 14 15 11 H 0.000000 12 H 2.477192 0.000000 13 H 3.800750 2.575660 0.000000 14 H 4.299735 2.502349 1.743428 0.000000 15 C 3.348848 2.674694 3.968026 2.985904 0.000000 16 C 3.831072 3.739349 4.351735 3.496913 1.397911 17 H 3.033913 2.632604 4.523273 3.734276 1.080122 18 H 3.979667 4.474025 5.155092 4.504720 2.216362 19 O 5.401270 4.143472 4.355089 2.792280 2.330977 20 C 5.127227 4.532327 4.630106 3.434173 2.317791 21 O 6.089732 5.653229 5.403522 4.303261 3.494489 22 C 4.544038 3.068802 4.029439 2.529043 1.479443 23 O 5.096607 3.169791 4.353530 2.808409 2.437451 16 17 18 19 20 16 C 0.000000 17 H 2.216307 0.000000 18 H 1.080120 2.679339 0.000000 19 O 2.330937 3.305078 3.305177 0.000000 20 C 1.479403 3.319341 2.217433 1.400218 0.000000 21 O 2.437451 4.465545 2.814963 2.272477 1.202130 22 C 2.317723 2.217435 3.319444 1.400140 2.277187 23 O 3.494430 2.814949 4.465676 2.272433 3.414552 21 22 23 21 O 0.000000 22 C 3.414519 0.000000 23 O 4.485322 1.202148 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 1.034371 -0.778220 1.444708 2 6 0 1.409607 -1.367525 0.100984 3 6 0 2.332559 -0.703124 -0.700771 4 6 0 2.333448 0.700309 -0.701798 5 6 0 1.411294 1.367006 0.098938 6 6 0 1.035267 0.780193 1.443578 7 1 0 2.869520 -1.242089 -1.478124 8 1 0 1.282770 -2.442599 -0.002439 9 1 0 0.079334 -1.181371 1.792819 10 1 0 1.782712 -1.139517 2.162285 11 1 0 2.871162 1.237455 -1.479890 12 1 0 1.285936 2.442109 -0.006001 13 1 0 1.783892 1.141651 2.160765 14 1 0 0.080695 1.185059 1.790932 15 6 0 -0.413696 0.698823 -1.113336 16 6 0 -0.414018 -0.699088 -1.113142 17 1 0 -0.126786 1.339313 -1.934383 18 1 0 -0.126893 -1.340026 -1.933763 19 8 0 -2.035978 0.000385 0.407795 20 6 0 -1.486516 -1.138429 -0.193707 21 8 0 -1.877563 -2.242365 0.077445 22 6 0 -1.485981 1.138757 -0.193870 23 8 0 -1.876502 2.242957 0.077049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958954 0.8576538 0.6606217 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 814.1703223512 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\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000142 -0.000138 -0.000061 Ang= -0.02 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) = -612.679310921 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000016886 -0.000014849 0.000016304 2 6 -0.000016683 -0.000009741 -0.000036639 3 6 0.000002655 0.000015421 0.000000332 4 6 0.000005557 -0.000003163 -0.000001517 5 6 -0.000000387 -0.000001337 0.000007208 6 6 -0.000008526 0.000009438 -0.000002773 7 1 0.000000106 -0.000000387 -0.000003403 8 1 -0.000004910 0.000001199 0.000002369 9 1 -0.000007602 0.000003863 0.000003624 10 1 0.000005341 -0.000003310 -0.000000238 11 1 0.000003592 0.000001099 -0.000004350 12 1 0.000002870 0.000000579 -0.000000873 13 1 -0.000006180 0.000000984 -0.000004290 14 1 -0.000000795 0.000002229 0.000005315 15 6 -0.000004534 0.000010946 0.000003470 16 6 -0.000018229 -0.000002951 0.000029906 17 1 0.000000940 -0.000003480 0.000004128 18 1 0.000009511 0.000000519 0.000000351 19 8 -0.000025618 0.000019530 0.000014337 20 6 0.000038745 -0.000025290 -0.000019394 21 8 -0.000009111 0.000013738 0.000014346 22 6 0.000032404 -0.000016169 -0.000043009 23 8 -0.000016031 0.000001131 0.000014796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043009 RMS 0.000013559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022704 RMS 0.000004465 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 --- -0.02004 -0.00087 0.00732 0.00952 0.01294 Eigenvalues --- 0.01345 0.01800 0.02163 0.02241 0.02250 Eigenvalues --- 0.02645 0.03217 0.03610 0.03653 0.03779 Eigenvalues --- 0.04236 0.04369 0.04666 0.04972 0.05220 Eigenvalues --- 0.06774 0.07027 0.07280 0.07406 0.08108 Eigenvalues --- 0.08457 0.08619 0.09258 0.09751 0.10605 Eigenvalues --- 0.11594 0.12784 0.12928 0.14593 0.15596 Eigenvalues --- 0.15607 0.20116 0.22248 0.24834 0.25001 Eigenvalues --- 0.25003 0.28555 0.30414 0.32435 0.33219 Eigenvalues --- 0.33912 0.33912 0.34404 0.34413 0.35080 Eigenvalues --- 0.35080 0.35108 0.35108 0.35662 0.35980 Eigenvalues --- 0.35980 0.41024 0.41607 0.44315 0.44375 Eigenvalues --- 0.47309 1.03748 1.03764 Eigenvectors required to have negative eigenvalues: R7 R14 D38 D44 D19 1 -0.61070 -0.57091 0.13947 -0.13335 -0.13326 D1 D45 D46 D67 D69 1 0.12632 -0.11906 -0.11727 0.11667 -0.11631 RFO step: Lambda0=2.592192034D-10 Lambda=-8.71285509D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05818265 RMS(Int)= 0.00209819 Iteration 2 RMS(Cart)= 0.00226809 RMS(Int)= 0.00068638 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00068638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 0.00002 0.00000 0.00410 0.00419 2.86616 R2 2.94498 -0.00001 0.00000 -0.00646 -0.00607 2.93891 R3 2.06647 0.00000 0.00000 -0.00063 -0.00063 2.06584 R4 2.07480 -0.00001 0.00000 -0.00223 -0.00223 2.07257 R5 2.62942 -0.00001 0.00000 -0.00405 -0.00433 2.62509 R6 2.05500 0.00000 0.00000 0.00047 0.00047 2.05547 R7 4.32847 0.00000 0.00000 0.10058 0.10052 4.42899 R8 2.65210 0.00000 0.00000 0.00175 0.00134 2.65344 R9 2.05545 0.00000 0.00000 0.00013 0.00013 2.05558 R10 2.62939 0.00000 0.00000 -0.00248 -0.00259 2.62680 R11 2.05545 0.00000 0.00000 0.00024 0.00024 2.05569 R12 2.86205 0.00000 0.00000 0.00576 0.00596 2.86801 R13 2.05501 0.00000 0.00000 -0.00048 -0.00048 2.05453 R14 4.32853 0.00000 0.00000 -0.08801 -0.08793 4.24060 R15 2.07479 0.00000 0.00000 -0.00015 -0.00015 2.07464 R16 2.06645 0.00000 0.00000 0.00045 0.00045 2.06689 R17 2.64167 0.00000 0.00000 -0.00221 -0.00229 2.63938 R18 2.04114 0.00000 0.00000 -0.00021 -0.00021 2.04093 R19 2.79574 -0.00001 0.00000 -0.00029 -0.00040 2.79534 R20 2.04113 0.00000 0.00000 -0.00031 -0.00031 2.04082 R21 2.79567 0.00000 0.00000 -0.00134 -0.00129 2.79438 R22 2.64603 -0.00001 0.00000 -0.00208 -0.00195 2.64408 R23 2.64588 0.00001 0.00000 0.00070 0.00074 2.64662 R24 2.27170 0.00001 0.00000 0.00203 0.00203 2.27373 R25 2.27173 0.00000 0.00000 -0.00074 -0.00074 2.27099 A1 1.96961 0.00000 0.00000 -0.00680 -0.00899 1.96062 A2 1.93411 0.00000 0.00000 -0.01924 -0.01874 1.91538 A3 1.85767 0.00000 0.00000 0.01944 0.02016 1.87783 A4 1.94916 0.00000 0.00000 -0.00193 -0.00182 1.94734 A5 1.90620 0.00000 0.00000 0.01117 0.01195 1.91815 A6 1.83993 0.00000 0.00000 -0.00039 -0.00058 1.83935 A7 2.08264 0.00000 0.00000 0.02424 0.02326 2.10590 A8 2.02658 0.00000 0.00000 -0.00135 -0.00081 2.02577 A9 1.73096 0.00000 0.00000 -0.05440 -0.05512 1.67584 A10 2.08820 0.00000 0.00000 -0.00543 -0.00588 2.08232 A11 1.65422 0.00000 0.00000 -0.00504 -0.00421 1.65001 A12 1.71654 0.00000 0.00000 0.01927 0.01961 1.73616 A13 2.06956 -0.00001 0.00000 0.00475 0.00442 2.07398 A14 2.09746 0.00000 0.00000 0.00006 0.00019 2.09765 A15 2.08826 0.00000 0.00000 -0.00342 -0.00325 2.08500 A16 2.06953 0.00000 0.00000 -0.00530 -0.00546 2.06407 A17 2.08826 0.00000 0.00000 0.00196 0.00202 2.09027 A18 2.09750 0.00000 0.00000 0.00192 0.00200 2.09950 A19 2.08269 0.00000 0.00000 -0.01262 -0.01322 2.06947 A20 2.08814 0.00000 0.00000 0.00281 0.00240 2.09053 A21 1.65459 0.00000 0.00000 -0.00470 -0.00408 1.65051 A22 2.02651 0.00000 0.00000 -0.00208 -0.00149 2.02502 A23 1.73051 0.00000 0.00000 0.04726 0.04640 1.77691 A24 1.71679 0.00000 0.00000 -0.01490 -0.01454 1.70226 A25 1.96952 0.00000 0.00000 0.00680 0.00465 1.97417 A26 1.90619 0.00000 0.00000 -0.00480 -0.00396 1.90222 A27 1.94928 0.00000 0.00000 -0.00378 -0.00350 1.94578 A28 1.85782 0.00000 0.00000 -0.01340 -0.01286 1.84496 A29 1.93403 0.00000 0.00000 0.01429 0.01510 1.94913 A30 1.83986 0.00000 0.00000 -0.00054 -0.00082 1.83904 A31 1.86693 0.00000 0.00000 0.02191 0.02082 1.88775 A32 1.58848 0.00000 0.00000 0.00226 0.00260 1.59109 A33 1.73331 0.00000 0.00000 -0.00484 -0.00429 1.72902 A34 2.20576 0.00000 0.00000 -0.00112 -0.00073 2.20503 A35 1.87246 0.00000 0.00000 0.00148 0.00108 1.87354 A36 2.08130 -0.00001 0.00000 -0.01142 -0.01161 2.06969 A37 1.86682 0.00000 0.00000 -0.02286 -0.02386 1.84296 A38 1.58870 0.00000 0.00000 -0.00754 -0.00701 1.58169 A39 1.73259 0.00001 0.00000 0.01129 0.01164 1.74422 A40 2.20586 0.00000 0.00000 0.00872 0.00901 2.21487 A41 1.87258 0.00000 0.00000 -0.00109 -0.00131 1.87128 A42 2.08136 0.00000 0.00000 0.00340 0.00316 2.08452 A43 1.89918 0.00000 0.00000 -0.00035 0.00055 1.89973 A44 1.88591 0.00000 0.00000 -0.00120 -0.00281 1.88311 A45 2.27670 0.00000 0.00000 -0.00201 -0.00429 2.27241 A46 2.12038 0.00001 0.00000 0.00103 -0.00136 2.11902 A47 1.88600 -0.00001 0.00000 -0.00671 -0.00932 1.87667 A48 2.27660 0.00000 0.00000 -0.00099 -0.00387 2.27273 A49 2.12040 0.00001 0.00000 0.00517 0.00211 2.12250 D1 0.58800 0.00000 0.00000 -0.10086 -0.10088 0.48712 D2 -2.98777 0.00000 0.00000 -0.06080 -0.06041 -3.04818 D3 -1.17149 0.00000 0.00000 -0.06871 -0.06781 -1.23930 D4 2.78870 0.00000 0.00000 -0.12409 -0.12450 2.66420 D5 -0.78708 0.00000 0.00000 -0.08403 -0.08403 -0.87111 D6 1.02921 0.00000 0.00000 -0.09194 -0.09143 0.93778 D7 -1.50261 0.00000 0.00000 -0.12338 -0.12364 -1.62625 D8 1.20480 0.00000 0.00000 -0.08332 -0.08317 1.12163 D9 3.02109 0.00000 0.00000 -0.09123 -0.09058 2.93051 D10 -0.00007 0.00000 0.00000 0.11708 0.11687 0.11680 D11 -2.06261 0.00000 0.00000 0.13280 0.13268 -1.92993 D12 2.19244 0.00000 0.00000 0.13862 0.13812 2.33057 D13 -2.19267 0.00000 0.00000 0.14985 0.15011 -2.04256 D14 2.02798 0.00000 0.00000 0.16557 0.16592 2.19390 D15 -0.00016 0.00000 0.00000 0.17139 0.17136 0.17120 D16 2.06236 0.00000 0.00000 0.14459 0.14451 2.20687 D17 -0.00018 0.00000 0.00000 0.16031 0.16032 0.16014 D18 -2.02831 0.00000 0.00000 0.16613 0.16576 -1.86255 D19 -0.62122 0.00000 0.00000 0.03580 0.03639 -0.58483 D20 2.77281 0.00000 0.00000 0.03011 0.03074 2.80354 D21 2.96998 0.00000 0.00000 -0.00706 -0.00696 2.96302 D22 0.08082 0.00000 0.00000 -0.01275 -0.01261 0.06821 D23 1.18221 0.00000 0.00000 -0.02543 -0.02609 1.15611 D24 -1.70695 0.00000 0.00000 -0.03111 -0.03175 -1.73870 D25 1.09149 0.00000 0.00000 0.07145 0.07056 1.16206 D26 -2.94478 0.00000 0.00000 0.07168 0.07148 -2.87330 D27 -0.85254 0.00000 0.00000 0.07494 0.07461 -0.77793 D28 -1.01609 0.00000 0.00000 0.05817 0.05729 -0.95880 D29 1.23082 0.00000 0.00000 0.05840 0.05820 1.28903 D30 -2.96012 0.00000 0.00000 0.06166 0.06133 -2.89879 D31 -3.12666 0.00000 0.00000 0.06129 0.06061 -3.06604 D32 -0.87975 0.00000 0.00000 0.06152 0.06153 -0.81822 D33 1.21250 0.00000 0.00000 0.06478 0.06466 1.27716 D34 -0.00005 0.00000 0.00000 0.00159 0.00172 0.00167 D35 -2.89061 0.00000 0.00000 0.00762 0.00769 -2.88292 D36 2.89047 0.00000 0.00000 0.00776 0.00784 2.89830 D37 -0.00009 0.00000 0.00000 0.01379 0.01380 0.01371 D38 0.62129 0.00000 0.00000 0.01675 0.01629 0.63758 D39 -2.97011 0.00000 0.00000 -0.01320 -0.01338 -2.98349 D40 -1.18184 0.00000 0.00000 -0.03286 -0.03234 -1.21418 D41 -2.77270 0.00000 0.00000 0.01069 0.01029 -2.76242 D42 -0.08092 0.00000 0.00000 -0.01926 -0.01938 -0.10030 D43 1.70735 0.00000 0.00000 -0.03893 -0.03834 1.66901 D44 -0.58794 0.00000 0.00000 -0.08331 -0.08355 -0.67149 D45 1.50269 0.00000 0.00000 -0.09403 -0.09412 1.40857 D46 -2.78866 0.00000 0.00000 -0.09496 -0.09483 -2.88349 D47 2.98803 0.00000 0.00000 -0.05575 -0.05611 2.93192 D48 -1.20452 0.00000 0.00000 -0.06647 -0.06668 -1.27120 D49 0.78731 0.00000 0.00000 -0.06740 -0.06738 0.71993 D50 1.17172 0.00000 0.00000 -0.06379 -0.06443 1.10729 D51 -3.02083 0.00000 0.00000 -0.07451 -0.07500 -3.09583 D52 -1.02900 0.00000 0.00000 -0.07544 -0.07570 -1.10470 D53 1.01443 0.00000 0.00000 0.06304 0.06372 1.07816 D54 -1.23231 0.00000 0.00000 0.05747 0.05759 -1.17472 D55 2.95865 0.00001 0.00000 0.06922 0.06939 3.02805 D56 -1.09320 0.00000 0.00000 0.06802 0.06902 -1.02418 D57 2.94325 0.00000 0.00000 0.06246 0.06288 3.00613 D58 0.85103 0.00000 0.00000 0.07421 0.07469 0.92571 D59 3.12507 0.00000 0.00000 0.06211 0.06271 -3.09540 D60 0.87833 0.00000 0.00000 0.05654 0.05657 0.93491 D61 -1.21389 0.00000 0.00000 0.06829 0.06838 -1.14551 D62 0.00090 -0.00001 0.00000 -0.06137 -0.06131 -0.06041 D63 -1.82051 0.00000 0.00000 -0.03649 -0.03632 -1.85683 D64 1.84646 0.00000 0.00000 -0.05849 -0.05849 1.78797 D65 1.82205 -0.00001 0.00000 -0.04054 -0.04056 1.78149 D66 0.00065 0.00000 0.00000 -0.01565 -0.01557 -0.01492 D67 -2.61557 0.00000 0.00000 -0.03766 -0.03774 -2.65331 D68 -1.84547 -0.00001 0.00000 -0.06551 -0.06555 -1.91103 D69 2.61631 0.00000 0.00000 -0.04062 -0.04056 2.57574 D70 0.00009 0.00000 0.00000 -0.06263 -0.06273 -0.06265 D71 -1.86556 0.00001 0.00000 0.06369 0.06442 -1.80114 D72 1.25488 -0.00001 0.00000 -0.07767 -0.07673 1.17815 D73 0.07428 0.00001 0.00000 0.08606 0.08571 0.15999 D74 -3.08847 -0.00001 0.00000 -0.05530 -0.05545 3.13927 D75 2.73423 0.00001 0.00000 0.06648 0.06646 2.80069 D76 -0.42852 -0.00001 0.00000 -0.07488 -0.07469 -0.50321 D77 1.86505 0.00000 0.00000 -0.00218 -0.00305 1.86200 D78 -1.25529 0.00001 0.00000 0.11900 0.11817 -1.13712 D79 -0.07442 -0.00001 0.00000 0.01853 0.01872 -0.05570 D80 3.08843 0.00001 0.00000 0.13971 0.13993 -3.05482 D81 -2.73489 0.00000 0.00000 -0.00364 -0.00371 -2.73861 D82 0.42796 0.00001 0.00000 0.11754 0.11751 0.54546 D83 0.12219 0.00001 0.00000 0.03646 0.03632 0.15851 D84 -3.03837 0.00000 0.00000 -0.07173 -0.07214 -3.11051 D85 -0.12214 -0.00001 0.00000 -0.07477 -0.07441 -0.19655 D86 3.03833 0.00000 0.00000 0.05147 0.05211 3.09044 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.289448 0.001800 NO RMS Displacement 0.058358 0.001200 NO Predicted change in Energy=-2.498878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006702 0.807697 1.430454 2 6 0 -1.461014 1.375020 0.099233 3 6 0 -2.353858 0.674322 -0.701742 4 6 0 -2.302916 -0.728892 -0.705282 5 6 0 -1.357681 -1.355241 0.098731 6 6 0 -1.038383 -0.747033 1.452062 7 1 0 -2.914984 1.191275 -1.477071 8 1 0 -1.377106 2.453519 -0.014360 9 1 0 -0.013678 1.192981 1.676494 10 1 0 -1.673363 1.205510 2.205171 11 1 0 -2.812789 -1.285811 -1.488377 12 1 0 -1.195091 -2.426280 0.006746 13 1 0 -1.840925 -1.078685 2.123786 14 1 0 -0.117876 -1.160641 1.873834 15 6 0 0.395471 -0.684879 -1.131204 16 6 0 0.433570 0.711145 -1.110248 17 1 0 0.080273 -1.304149 -1.957995 18 1 0 0.167838 1.379274 -1.916035 19 8 0 2.011329 -0.060134 0.416700 20 6 0 1.494744 1.105787 -0.159049 21 8 0 1.821342 2.195937 0.231602 22 6 0 1.489371 -1.169030 -0.261086 23 8 0 1.823700 -2.290086 0.014001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516708 0.000000 3 C 2.525644 1.389140 0.000000 4 C 2.933026 2.404681 1.404143 0.000000 5 C 2.564170 2.732215 2.398385 1.390043 0.000000 6 C 1.555202 2.551836 2.896480 2.500701 1.517686 7 H 3.498910 2.152330 1.087767 2.158084 3.375365 8 H 2.221130 1.087706 2.142914 3.385593 3.810488 9 H 1.093196 2.148411 3.376604 3.821919 3.284679 10 H 1.096758 2.123393 3.032388 3.550913 3.330793 11 H 4.020484 3.380506 2.161372 1.087826 2.154315 12 H 3.538509 3.811712 3.385030 2.148345 1.087209 13 H 2.176022 3.203719 3.364482 2.887805 2.100203 14 H 2.204757 3.373841 3.873022 3.407734 2.173931 15 C 3.279629 3.033758 3.096881 2.732149 2.244029 16 C 2.922135 2.343719 2.817443 3.118663 2.990010 17 H 4.137994 3.712910 3.378981 2.753144 2.510069 18 H 3.592385 2.591232 2.886246 3.466253 3.723448 19 O 3.299900 3.770625 4.565654 4.507637 3.623346 20 C 2.978693 2.979211 3.910551 4.252839 3.776167 21 O 3.370800 3.386043 4.540786 5.142167 4.768093 22 C 3.605432 3.912389 4.285152 3.843497 2.875734 23 O 4.428744 4.922358 5.172232 4.470308 3.316971 6 7 8 9 10 6 C 0.000000 7 H 3.982271 0.000000 8 H 3.536758 2.469383 0.000000 9 H 2.205458 4.285155 2.511350 0.000000 10 H 2.186960 3.885965 2.563516 1.741899 0.000000 11 H 3.476345 2.479218 4.268079 4.898554 4.598615 12 H 2.221119 4.271586 4.883239 4.157265 4.272203 13 H 1.097852 4.390044 4.154908 2.949469 2.291778 14 H 1.093754 4.958214 4.267680 2.364178 2.850964 15 C 2.955176 3.820822 3.773448 3.402488 4.357182 16 C 3.295203 3.402631 2.741420 2.863237 3.959238 17 H 3.631840 3.928103 4.474566 4.410668 5.167744 18 H 4.161757 3.119588 2.675298 3.601932 4.517140 19 O 3.293106 5.424108 4.240962 2.694073 4.286891 20 C 3.527797 4.603280 3.175663 2.377426 3.954286 21 O 4.281194 5.134364 3.218216 2.541836 4.133870 22 C 3.082612 5.142762 4.626059 3.404771 4.660874 23 O 3.555355 6.066160 5.722565 4.274528 5.408314 11 12 13 14 15 11 H 0.000000 12 H 2.480526 0.000000 13 H 3.746350 2.591327 0.000000 14 H 4.310764 2.499651 1.743012 0.000000 15 C 3.283538 2.618644 3.968817 3.085471 0.000000 16 C 3.830099 3.707243 4.340022 3.565449 1.396701 17 H 2.930987 2.597295 4.516943 3.839632 1.080013 18 H 4.021157 4.476260 5.137786 4.571204 2.220023 19 O 5.329513 4.005976 4.334910 2.804972 2.323211 20 C 5.103106 4.442770 4.594555 3.445266 2.315162 21 O 6.046161 5.523978 5.264571 4.210001 3.491339 22 C 4.475317 2.976365 4.097151 2.672301 1.479232 23 O 4.976217 3.021871 4.398654 2.916220 2.434754 16 17 18 19 20 16 C 0.000000 17 H 2.214702 0.000000 18 H 1.079954 2.685179 0.000000 19 O 2.327180 3.303896 3.303332 0.000000 20 C 1.478720 3.323361 2.218664 1.399186 0.000000 21 O 2.435381 4.480654 2.830787 2.271611 1.203204 22 C 2.317510 2.209822 3.313481 1.400530 2.277112 23 O 3.493392 2.810761 4.464428 2.273776 3.416155 21 22 23 21 O 0.000000 22 C 3.417009 0.000000 23 O 4.491298 1.201755 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 1.023318 -0.862319 1.383445 2 6 0 1.511301 -1.327216 0.024716 3 6 0 2.378952 -0.541446 -0.723252 4 6 0 2.267674 0.855913 -0.641870 5 6 0 1.290527 1.391081 0.189394 6 6 0 0.987876 0.688107 1.499967 7 1 0 2.967438 -0.985615 -1.523024 8 1 0 1.474731 -2.399326 -0.155143 9 1 0 0.046038 -1.303829 1.595743 10 1 0 1.700835 -1.278118 2.139063 11 1 0 2.758779 1.480922 -1.384531 12 1 0 1.082651 2.457858 0.161173 13 1 0 1.770490 1.011829 2.198537 14 1 0 0.047373 1.035588 1.937011 15 6 0 -0.423147 0.723350 -1.096345 16 6 0 -0.401261 -0.671692 -1.160786 17 1 0 -0.128899 1.404935 -1.880747 18 1 0 -0.101159 -1.277312 -2.003082 19 8 0 -2.021825 -0.063169 0.394604 20 6 0 -1.451350 -1.168617 -0.245914 21 8 0 -1.733545 -2.293546 0.074402 22 6 0 -1.543176 1.106347 -0.209227 23 8 0 -1.927450 2.193217 0.130273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1935069 0.8691668 0.6678268 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 815.9438661576 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= 7.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999548 -0.022826 0.002534 -0.019416 Ang= -3.45 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) = -612.676915471 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0091 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 0.001177683 0.000507754 -0.003273680 2 6 0.000794166 0.000365011 0.001877426 3 6 -0.000654333 -0.000526595 0.000057103 4 6 -0.000907931 0.001349716 -0.001069726 5 6 0.001510162 -0.001439606 0.002319416 6 6 -0.000942618 -0.000128877 0.000775788 7 1 0.000128351 0.000327203 0.000204400 8 1 0.000697376 -0.000142964 -0.000056399 9 1 -0.001687622 0.000606593 0.002017026 10 1 -0.001173215 -0.000335054 -0.000027858 11 1 -0.000136320 0.000148684 0.000108472 12 1 -0.000343052 -0.000226906 0.000013001 13 1 -0.000119325 -0.000423457 0.000161878 14 1 0.000666243 -0.000120161 -0.001818682 15 6 0.002960057 -0.002084069 -0.006152084 16 6 0.003404628 0.001884674 -0.002742511 17 1 0.000478984 0.000602251 -0.000982517 18 1 -0.001659996 -0.000098010 0.000265923 19 8 0.007976203 -0.000706898 -0.004960259 20 6 -0.009973587 0.000332322 0.006429468 21 8 0.004858700 0.000124530 -0.003666144 22 6 -0.012178585 0.000226313 0.014767869 23 8 0.005124030 -0.000242455 -0.004247910 ------------------------------------------------------------------- Cartesian Forces: Max 0.014767869 RMS 0.003408394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004040676 RMS 0.001075523 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02013 0.00000 0.00742 0.01043 0.01346 Eigenvalues --- 0.01367 0.02052 0.02165 0.02250 0.02640 Eigenvalues --- 0.02914 0.03223 0.03573 0.03696 0.03864 Eigenvalues --- 0.04230 0.04416 0.04663 0.04993 0.05229 Eigenvalues --- 0.06740 0.07034 0.07299 0.07419 0.08106 Eigenvalues --- 0.08395 0.08631 0.09202 0.09803 0.10577 Eigenvalues --- 0.11604 0.12677 0.13175 0.14593 0.15580 Eigenvalues --- 0.15615 0.20091 0.22223 0.24602 0.24697 Eigenvalues --- 0.24891 0.28521 0.30406 0.32416 0.33190 Eigenvalues --- 0.33912 0.33913 0.34406 0.34413 0.35080 Eigenvalues --- 0.35080 0.35108 0.35108 0.35665 0.35980 Eigenvalues --- 0.35981 0.40985 0.41623 0.44260 0.44374 Eigenvalues --- 0.47319 1.03750 1.03764 Eigenvectors required to have negative eigenvalues: R7 R14 D19 D38 D1 1 0.61620 0.56333 0.13925 -0.13587 -0.13382 D44 D7 D20 D4 D69 1 0.12823 -0.12028 0.11921 -0.11785 0.11671 RFO step: Lambda0=7.128369421D-06 Lambda=-4.32276501D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03034139 RMS(Int)= 0.00155160 Iteration 2 RMS(Cart)= 0.00121814 RMS(Int)= 0.00074024 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00074024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86616 -0.00112 0.00000 -0.00323 -0.00321 2.86295 R2 2.93891 0.00099 0.00000 0.00118 0.00122 2.94012 R3 2.06584 -0.00087 0.00000 -0.00144 -0.00144 2.06441 R4 2.07257 0.00057 0.00000 0.00126 0.00126 2.07383 R5 2.62509 0.00030 0.00000 0.00143 0.00140 2.62649 R6 2.05547 -0.00008 0.00000 -0.00009 -0.00009 2.05538 R7 4.42899 0.00103 0.00000 0.00330 0.00329 4.43228 R8 2.65344 -0.00023 0.00000 0.00014 0.00009 2.65354 R9 2.05558 -0.00006 0.00000 -0.00018 -0.00018 2.05540 R10 2.62680 0.00172 0.00000 0.00451 0.00449 2.63129 R11 2.05569 -0.00009 0.00000 -0.00012 -0.00012 2.05558 R12 2.86801 -0.00116 0.00000 -0.00235 -0.00234 2.86567 R13 2.05453 0.00017 0.00000 0.00027 0.00027 2.05479 R14 4.24060 0.00046 0.00000 -0.02333 -0.02331 4.21729 R15 2.07464 0.00031 0.00000 0.00058 0.00058 2.07522 R16 2.06689 -0.00010 0.00000 -0.00041 -0.00041 2.06649 R17 2.63938 0.00181 0.00000 0.00296 0.00290 2.64228 R18 2.04093 0.00027 0.00000 0.00042 0.00042 2.04135 R19 2.79534 0.00203 0.00000 0.00495 0.00492 2.80027 R20 2.04082 0.00015 0.00000 0.00029 0.00029 2.04111 R21 2.79438 -0.00002 0.00000 -0.00147 -0.00149 2.79289 R22 2.64408 0.00127 0.00000 0.00221 0.00228 2.64635 R23 2.64662 -0.00044 0.00000 -0.00064 -0.00058 2.64604 R24 2.27373 0.00024 0.00000 0.00006 0.00006 2.27379 R25 2.27099 0.00068 0.00000 0.00042 0.00042 2.27141 A1 1.96062 0.00017 0.00000 0.00172 0.00165 1.96227 A2 1.91538 0.00040 0.00000 0.01315 0.01308 1.92845 A3 1.87783 -0.00011 0.00000 -0.00576 -0.00578 1.87206 A4 1.94734 -0.00001 0.00000 0.00689 0.00677 1.95411 A5 1.91815 -0.00014 0.00000 -0.01023 -0.01022 1.90793 A6 1.83935 -0.00034 0.00000 -0.00689 -0.00683 1.83251 A7 2.10590 -0.00046 0.00000 -0.00512 -0.00509 2.10081 A8 2.02577 0.00028 0.00000 0.00206 0.00205 2.02782 A9 1.67584 0.00085 0.00000 0.00940 0.00935 1.68519 A10 2.08232 0.00005 0.00000 0.00139 0.00136 2.08368 A11 1.65001 -0.00044 0.00000 -0.00568 -0.00565 1.64436 A12 1.73616 -0.00010 0.00000 0.00053 0.00055 1.73670 A13 2.07398 0.00046 0.00000 0.00041 0.00040 2.07437 A14 2.09765 -0.00061 0.00000 -0.00183 -0.00183 2.09583 A15 2.08500 0.00017 0.00000 0.00121 0.00122 2.08622 A16 2.06407 -0.00016 0.00000 -0.00042 -0.00042 2.06364 A17 2.09027 -0.00004 0.00000 -0.00032 -0.00032 2.08995 A18 2.09950 0.00022 0.00000 0.00073 0.00073 2.10023 A19 2.06947 -0.00063 0.00000 -0.00523 -0.00524 2.06422 A20 2.09053 0.00030 0.00000 0.00127 0.00123 2.09176 A21 1.65051 -0.00042 0.00000 0.00417 0.00420 1.65471 A22 2.02502 0.00024 0.00000 -0.00073 -0.00073 2.02429 A23 1.77691 0.00069 0.00000 0.00623 0.00621 1.78312 A24 1.70226 -0.00005 0.00000 -0.00024 -0.00023 1.70203 A25 1.97417 0.00034 0.00000 -0.00016 -0.00015 1.97402 A26 1.90222 0.00024 0.00000 -0.00012 -0.00013 1.90210 A27 1.94578 0.00017 0.00000 0.00424 0.00423 1.95001 A28 1.84496 -0.00048 0.00000 -0.00417 -0.00417 1.84079 A29 1.94913 -0.00068 0.00000 -0.00366 -0.00367 1.94546 A30 1.83904 0.00041 0.00000 0.00377 0.00376 1.84280 A31 1.88775 0.00006 0.00000 0.00351 0.00345 1.89120 A32 1.59109 0.00000 0.00000 0.00177 0.00181 1.59290 A33 1.72902 0.00005 0.00000 -0.00201 -0.00198 1.72704 A34 2.20503 -0.00023 0.00000 -0.00645 -0.00648 2.19855 A35 1.87354 -0.00051 0.00000 -0.00093 -0.00080 1.87274 A36 2.06969 0.00074 0.00000 0.00581 0.00570 2.07540 A37 1.84296 -0.00025 0.00000 -0.00148 -0.00152 1.84144 A38 1.58169 -0.00010 0.00000 0.00061 0.00067 1.58236 A39 1.74422 0.00125 0.00000 0.01213 0.01201 1.75624 A40 2.21487 0.00002 0.00000 -0.00415 -0.00424 2.21063 A41 1.87128 -0.00033 0.00000 0.00163 0.00176 1.87304 A42 2.08452 -0.00008 0.00000 -0.00267 -0.00275 2.08177 A43 1.89973 -0.00043 0.00000 0.00103 0.00182 1.90155 A44 1.88311 0.00114 0.00000 0.00807 0.00523 1.88834 A45 2.27241 0.00112 0.00000 0.00905 0.00553 2.27794 A46 2.11902 -0.00170 0.00000 0.00137 -0.00215 2.11687 A47 1.87667 0.00097 0.00000 0.01142 0.00765 1.88432 A48 2.27273 0.00116 0.00000 0.00899 0.00454 2.27728 A49 2.12250 -0.00119 0.00000 0.00349 -0.00095 2.12155 D1 0.48712 0.00044 0.00000 0.00835 0.00834 0.49546 D2 -3.04818 0.00012 0.00000 0.00423 0.00422 -3.04396 D3 -1.23930 0.00052 0.00000 0.01027 0.01030 -1.22900 D4 2.66420 0.00084 0.00000 0.02839 0.02842 2.69262 D5 -0.87111 0.00052 0.00000 0.02427 0.02430 -0.84680 D6 0.93778 0.00092 0.00000 0.03032 0.03038 0.96816 D7 -1.62625 0.00058 0.00000 0.02388 0.02387 -1.60238 D8 1.12163 0.00026 0.00000 0.01976 0.01974 1.14137 D9 2.93051 0.00066 0.00000 0.02581 0.02582 2.95634 D10 0.11680 -0.00017 0.00000 -0.00112 -0.00111 0.11569 D11 -1.92993 0.00007 0.00000 0.00424 0.00425 -1.92568 D12 2.33057 -0.00067 0.00000 -0.00271 -0.00271 2.32786 D13 -2.04256 -0.00081 0.00000 -0.02493 -0.02493 -2.06749 D14 2.19390 -0.00057 0.00000 -0.01956 -0.01957 2.17432 D15 0.17120 -0.00132 0.00000 -0.02652 -0.02653 0.14467 D16 2.20687 -0.00029 0.00000 -0.01422 -0.01420 2.19267 D17 0.16014 -0.00006 0.00000 -0.00886 -0.00884 0.15130 D18 -1.86255 -0.00080 0.00000 -0.01581 -0.01580 -1.87835 D19 -0.58483 -0.00027 0.00000 -0.00741 -0.00741 -0.59224 D20 2.80354 -0.00040 0.00000 -0.00663 -0.00662 2.79692 D21 2.96302 0.00001 0.00000 -0.00323 -0.00324 2.95978 D22 0.06821 -0.00012 0.00000 -0.00246 -0.00246 0.06575 D23 1.15611 0.00038 0.00000 -0.00077 -0.00080 1.15531 D24 -1.73870 0.00024 0.00000 0.00000 -0.00002 -1.73871 D25 1.16206 -0.00068 0.00000 -0.01832 -0.01828 1.14378 D26 -2.87330 -0.00076 0.00000 -0.02287 -0.02291 -2.89621 D27 -0.77793 -0.00071 0.00000 -0.02409 -0.02417 -0.80210 D28 -0.95880 -0.00027 0.00000 -0.01362 -0.01357 -0.97237 D29 1.28903 -0.00035 0.00000 -0.01817 -0.01820 1.27083 D30 -2.89879 -0.00030 0.00000 -0.01939 -0.01946 -2.91824 D31 -3.06604 -0.00020 0.00000 -0.01378 -0.01372 -3.07977 D32 -0.81822 -0.00028 0.00000 -0.01833 -0.01835 -0.83657 D33 1.27716 -0.00024 0.00000 -0.01955 -0.01961 1.25755 D34 0.00167 -0.00004 0.00000 -0.00083 -0.00083 0.00085 D35 -2.88292 -0.00015 0.00000 -0.00086 -0.00085 -2.88377 D36 2.89830 -0.00002 0.00000 -0.00203 -0.00204 2.89626 D37 0.01371 -0.00013 0.00000 -0.00207 -0.00207 0.01164 D38 0.63758 0.00010 0.00000 0.00780 0.00780 0.64538 D39 -2.98349 -0.00005 0.00000 -0.00312 -0.00311 -2.98660 D40 -1.21418 -0.00030 0.00000 -0.00065 -0.00061 -1.21479 D41 -2.76242 0.00018 0.00000 0.00768 0.00766 -2.75476 D42 -0.10030 0.00002 0.00000 -0.00324 -0.00325 -0.10355 D43 1.66901 -0.00023 0.00000 -0.00077 -0.00075 1.66826 D44 -0.67149 0.00006 0.00000 -0.00612 -0.00612 -0.67761 D45 1.40857 0.00022 0.00000 -0.00905 -0.00904 1.39953 D46 -2.88349 0.00011 0.00000 -0.00871 -0.00870 -2.89219 D47 2.93192 0.00018 0.00000 0.00380 0.00378 2.93570 D48 -1.27120 0.00034 0.00000 0.00086 0.00086 -1.27034 D49 0.71993 0.00023 0.00000 0.00120 0.00120 0.72113 D50 1.10729 -0.00024 0.00000 0.00085 0.00083 1.10812 D51 -3.09583 -0.00007 0.00000 -0.00208 -0.00209 -3.09793 D52 -1.10470 -0.00018 0.00000 -0.00175 -0.00176 -1.10646 D53 1.07816 -0.00018 0.00000 -0.01332 -0.01333 1.06483 D54 -1.17472 0.00005 0.00000 -0.00807 -0.00806 -1.18278 D55 3.02805 -0.00071 0.00000 -0.01411 -0.01400 3.01405 D56 -1.02418 0.00045 0.00000 -0.01041 -0.01044 -1.03462 D57 3.00613 0.00068 0.00000 -0.00516 -0.00518 3.00096 D58 0.92571 -0.00007 0.00000 -0.01120 -0.01111 0.91460 D59 -3.09540 0.00003 0.00000 -0.01121 -0.01125 -3.10666 D60 0.93491 0.00026 0.00000 -0.00597 -0.00599 0.92892 D61 -1.14551 -0.00050 0.00000 -0.01201 -0.01192 -1.15744 D62 -0.06041 0.00014 0.00000 0.01427 0.01429 -0.04613 D63 -1.85683 0.00048 0.00000 0.01660 0.01659 -1.84023 D64 1.78797 0.00131 0.00000 0.02780 0.02773 1.81570 D65 1.78149 0.00007 0.00000 0.01615 0.01613 1.79763 D66 -0.01492 0.00040 0.00000 0.01848 0.01844 0.00352 D67 -2.65331 0.00124 0.00000 0.02968 0.02958 -2.62374 D68 -1.91103 0.00029 0.00000 0.01548 0.01544 -1.89559 D69 2.57574 0.00062 0.00000 0.01780 0.01775 2.59349 D70 -0.06265 0.00146 0.00000 0.02901 0.02888 -0.03376 D71 -1.80114 -0.00324 0.00000 -0.08287 -0.08296 -1.88410 D72 1.17815 0.00330 0.00000 0.08811 0.08818 1.26633 D73 0.15999 -0.00330 0.00000 -0.08013 -0.08025 0.07974 D74 3.13927 0.00323 0.00000 0.09085 0.09090 -3.05301 D75 2.80069 -0.00342 0.00000 -0.08507 -0.08520 2.71549 D76 -0.50321 0.00312 0.00000 0.08591 0.08595 -0.41726 D77 1.86200 0.00113 0.00000 0.03604 0.03603 1.89803 D78 -1.13712 -0.00334 0.00000 -0.11535 -0.11542 -1.25254 D79 -0.05570 0.00101 0.00000 0.03240 0.03238 -0.02333 D80 -3.05482 -0.00346 0.00000 -0.11898 -0.11907 3.10929 D81 -2.73861 0.00173 0.00000 0.04325 0.04318 -2.69542 D82 0.54546 -0.00274 0.00000 -0.10814 -0.10827 0.43719 D83 0.15851 -0.00314 0.00000 -0.08436 -0.08405 0.07445 D84 -3.11051 0.00110 0.00000 0.05172 0.05136 -3.05915 D85 -0.19655 0.00404 0.00000 0.10169 0.10149 -0.09506 D86 3.09044 -0.00206 0.00000 -0.05201 -0.05180 3.03864 Item Value Threshold Converged? Maximum Force 0.004041 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.202300 0.001800 NO RMS Displacement 0.030189 0.001200 NO Predicted change in Energy=-2.452699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027634 0.800181 1.443406 2 6 0 -1.463814 1.376274 0.111823 3 6 0 -2.354186 0.680142 -0.697131 4 6 0 -2.304392 -0.723119 -0.708598 5 6 0 -1.360530 -1.355446 0.096457 6 6 0 -1.058422 -0.755310 1.455937 7 1 0 -2.910356 1.203211 -1.471792 8 1 0 -1.375635 2.454933 0.003528 9 1 0 -0.048014 1.191733 1.727038 10 1 0 -1.718030 1.183075 2.205698 11 1 0 -2.812242 -1.274748 -1.496650 12 1 0 -1.199292 -2.426629 0.002111 13 1 0 -1.872606 -1.091195 2.111867 14 1 0 -0.143940 -1.174869 1.884331 15 6 0 0.393032 -0.688607 -1.112183 16 6 0 0.429292 0.709118 -1.101536 17 1 0 0.087420 -1.309048 -1.941983 18 1 0 0.156569 1.367503 -1.913191 19 8 0 2.068683 -0.044573 0.375682 20 6 0 1.505052 1.114218 -0.172604 21 8 0 1.910760 2.207324 0.124549 22 6 0 1.479590 -1.164383 -0.223999 23 8 0 1.869968 -2.278181 0.003607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515008 0.000000 3 C 2.521120 1.389881 0.000000 4 C 2.929450 2.405642 1.404191 0.000000 5 C 2.563556 2.733716 2.400157 1.392418 0.000000 6 C 1.555846 2.552379 2.893999 2.497737 1.516449 7 H 3.493631 2.151807 1.087670 2.158797 3.377587 8 H 2.220936 1.087661 2.144380 3.386698 3.811542 9 H 1.092436 2.155799 3.384783 3.832783 3.296910 10 H 1.097425 2.118080 3.013976 3.531362 3.319758 11 H 4.016726 3.381326 2.161167 1.087765 2.156843 12 H 3.538234 3.813670 3.387440 2.151349 1.087350 13 H 2.176723 3.202451 3.355596 2.876968 2.096170 14 H 2.208201 3.375231 3.871718 3.405130 2.170067 15 C 3.281131 3.034766 3.097249 2.727667 2.231696 16 C 2.933881 2.345461 2.812851 3.111066 2.983467 17 H 4.141624 3.719597 3.386439 2.754145 2.500789 18 H 3.604294 2.593530 2.873179 3.446458 3.708737 19 O 3.382429 3.816669 4.608460 4.556300 3.681828 20 C 3.020696 2.993950 3.918835 4.263210 3.792518 21 O 3.514768 3.475422 4.604042 5.200879 4.836885 22 C 3.595264 3.902735 4.280650 3.840322 2.864520 23 O 4.466031 4.947814 5.204439 4.511179 3.360978 6 7 8 9 10 6 C 0.000000 7 H 3.979580 0.000000 8 H 3.537764 2.469564 0.000000 9 H 2.210293 4.292511 2.515699 0.000000 10 H 2.180495 3.866003 2.566010 1.737281 0.000000 11 H 3.473251 2.480025 4.269062 4.910871 4.576633 12 H 2.219631 4.275028 4.884746 4.170534 4.260850 13 H 1.098162 4.379936 4.155370 2.947710 2.281448 14 H 1.093539 4.957003 4.269655 2.373762 2.853232 15 C 2.950663 3.823698 3.775558 3.433858 4.355239 16 C 3.301289 3.396243 2.743500 2.908878 3.971576 17 H 3.628421 3.939439 4.482532 4.442293 5.164647 18 H 4.163359 3.102879 2.684020 3.650208 4.529170 19 O 3.383915 5.455360 4.271926 2.799111 4.381241 20 C 3.566325 4.603438 3.182278 2.454926 4.006160 21 O 4.400663 5.176844 3.297931 2.726938 4.306783 22 C 3.070998 5.141412 4.615574 3.419269 4.651748 23 O 3.606088 6.094948 5.739016 4.323098 5.450067 11 12 13 14 15 11 H 0.000000 12 H 2.484899 0.000000 13 H 3.733364 2.586079 0.000000 14 H 4.308230 2.494678 1.745582 0.000000 15 C 3.281030 2.607272 3.961022 3.082838 0.000000 16 C 3.820914 3.701787 4.343480 3.576787 1.398236 17 H 2.933860 2.585366 4.508088 3.835650 1.080238 18 H 3.996103 4.461186 5.134573 4.579862 2.219260 19 O 5.370511 4.061207 4.432101 2.906767 2.331593 20 C 5.108746 4.458878 4.635863 3.491429 2.317234 21 O 6.087681 5.582198 5.398474 4.331034 3.495629 22 C 4.477906 2.969983 4.086422 2.661018 1.481837 23 O 5.018042 3.072848 4.456518 2.968206 2.439892 16 17 18 19 20 16 C 0.000000 17 H 2.212741 0.000000 18 H 1.080107 2.677599 0.000000 19 O 2.331915 3.300889 3.299860 0.000000 20 C 1.477931 3.318524 2.216349 1.400390 0.000000 21 O 2.437756 4.467661 2.816890 2.271353 1.203237 22 C 2.320173 2.215973 3.318765 1.400222 2.279323 23 O 3.495833 2.811053 4.461039 2.273089 3.416517 21 22 23 21 O 0.000000 22 C 3.416987 0.000000 23 O 4.487321 1.201976 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 1.061469 -0.836945 1.408875 2 6 0 1.501693 -1.352375 0.053963 3 6 0 2.369110 -0.605189 -0.734117 4 6 0 2.285425 0.795900 -0.692892 5 6 0 1.332487 1.374704 0.141208 6 6 0 1.054846 0.717294 1.479246 7 1 0 2.932067 -1.085414 -1.531292 8 1 0 1.438752 -2.428093 -0.093944 9 1 0 0.093662 -1.262509 1.683945 10 1 0 1.766428 -1.230965 2.151924 11 1 0 2.774076 1.388632 -1.463035 12 1 0 1.144794 2.444406 0.087933 13 1 0 1.865455 1.048311 2.142043 14 1 0 0.133663 1.098249 1.928828 15 6 0 -0.413252 0.710712 -1.080257 16 6 0 -0.415733 -0.686911 -1.121544 17 1 0 -0.128737 1.368813 -1.888259 18 1 0 -0.133142 -1.307849 -1.958927 19 8 0 -2.062008 -0.028777 0.393205 20 6 0 -1.474620 -1.152326 -0.201528 21 8 0 -1.851687 -2.265274 0.057210 22 6 0 -1.504462 1.126555 -0.168018 23 8 0 -1.919904 2.221289 0.103480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1965785 0.8517952 0.6567762 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 813.2012531871 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= 7.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.008628 -0.004581 0.009456 Ang= 1.56 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) = -612.678632973 A.U. after 14 cycles NFock= 14 Conv=0.48D-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 -0.000575684 0.000394262 -0.001155131 2 6 0.001045217 -0.000061280 0.000461926 3 6 -0.000556921 -0.000705444 0.000264168 4 6 -0.000594395 0.001165963 -0.000328424 5 6 0.000096723 -0.000615318 0.000349034 6 6 -0.000621049 -0.000544869 0.000438148 7 1 0.000037176 0.000172675 0.000093277 8 1 0.000522989 -0.000140124 -0.000019044 9 1 0.000337494 0.000376352 0.000400933 10 1 -0.000874347 -0.000069471 -0.000157686 11 1 -0.000056331 0.000111527 0.000049835 12 1 -0.000577616 -0.000165269 -0.000055814 13 1 0.000572591 -0.000133967 0.000512180 14 1 0.000903863 0.000150021 -0.001119466 15 6 -0.001002759 -0.000262019 0.000296191 16 6 0.000112728 0.000010514 0.001159656 17 1 0.001036084 -0.000111071 -0.000293767 18 1 -0.001012832 -0.000001715 0.000428360 19 8 -0.002451055 -0.001582498 0.002460312 20 6 0.002491350 0.001171189 -0.003853611 21 8 -0.001095318 -0.000898478 0.000470011 22 6 0.003670972 0.001315501 -0.000983454 23 8 -0.001408878 0.000423519 0.000582366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853611 RMS 0.001040069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363238 RMS 0.000410615 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02006 -0.00078 0.00704 0.00994 0.01288 Eigenvalues --- 0.01355 0.02089 0.02165 0.02250 0.02644 Eigenvalues --- 0.03210 0.03565 0.03650 0.03768 0.04039 Eigenvalues --- 0.04351 0.04494 0.04734 0.04996 0.05226 Eigenvalues --- 0.06770 0.07009 0.07294 0.07403 0.08083 Eigenvalues --- 0.08428 0.08653 0.09197 0.09728 0.10533 Eigenvalues --- 0.11620 0.12725 0.13173 0.14610 0.15592 Eigenvalues --- 0.15621 0.20083 0.22285 0.24851 0.25008 Eigenvalues --- 0.25049 0.28528 0.30416 0.32459 0.33213 Eigenvalues --- 0.33912 0.33915 0.34408 0.34419 0.35080 Eigenvalues --- 0.35080 0.35108 0.35108 0.35632 0.35980 Eigenvalues --- 0.35981 0.41049 0.41609 0.44367 0.44408 Eigenvalues --- 0.47324 1.03752 1.03784 Eigenvectors required to have negative eigenvalues: R7 R14 D19 D1 D38 1 0.61928 0.56110 0.13936 -0.13532 -0.13450 D44 D7 D20 D4 D67 1 0.12547 -0.12193 0.11932 -0.11892 -0.11679 RFO step: Lambda0=2.081465846D-07 Lambda=-2.69680680D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08146765 RMS(Int)= 0.00480542 Iteration 2 RMS(Cart)= 0.00477698 RMS(Int)= 0.00109802 Iteration 3 RMS(Cart)= 0.00002616 RMS(Int)= 0.00109772 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86295 -0.00108 0.00000 -0.00617 -0.00580 2.85715 R2 2.94012 0.00032 0.00000 0.01097 0.01175 2.95187 R3 2.06441 0.00054 0.00000 0.00537 0.00537 2.06978 R4 2.07383 0.00042 0.00000 0.00310 0.00310 2.07693 R5 2.62649 0.00032 0.00000 0.00362 0.00334 2.62984 R6 2.05538 -0.00009 0.00000 -0.00085 -0.00085 2.05453 R7 4.43228 -0.00034 0.00000 -0.13819 -0.13782 4.29446 R8 2.65354 -0.00030 0.00000 -0.00294 -0.00371 2.64983 R9 2.05540 0.00000 0.00000 -0.00002 -0.00002 2.05538 R10 2.63129 0.00097 0.00000 -0.00122 -0.00168 2.62961 R11 2.05558 -0.00007 0.00000 -0.00031 -0.00031 2.05526 R12 2.86567 -0.00021 0.00000 -0.00608 -0.00582 2.85985 R13 2.05479 0.00008 0.00000 0.00050 0.00050 2.05530 R14 4.21729 0.00044 0.00000 0.16605 0.16566 4.38295 R15 2.07522 -0.00008 0.00000 -0.00105 -0.00105 2.07418 R16 2.06649 0.00026 0.00000 0.00070 0.00070 2.06719 R17 2.64228 -0.00038 0.00000 -0.00250 -0.00258 2.63971 R18 2.04135 0.00000 0.00000 -0.00038 -0.00038 2.04098 R19 2.80027 0.00042 0.00000 -0.00450 -0.00402 2.79625 R20 2.04111 -0.00007 0.00000 -0.00008 -0.00008 2.04103 R21 2.79289 -0.00070 0.00000 0.00126 0.00074 2.79362 R22 2.64635 0.00085 0.00000 0.00163 0.00139 2.64774 R23 2.64604 -0.00117 0.00000 -0.00409 -0.00372 2.64232 R24 2.27379 -0.00107 0.00000 -0.00458 -0.00458 2.26921 R25 2.27141 -0.00074 0.00000 -0.00031 -0.00031 2.27110 A1 1.96227 0.00024 0.00000 0.01608 0.01171 1.97398 A2 1.92845 -0.00028 0.00000 0.00833 0.00961 1.93806 A3 1.87206 -0.00003 0.00000 -0.02533 -0.02382 1.84824 A4 1.95411 0.00002 0.00000 -0.00607 -0.00528 1.94882 A5 1.90793 -0.00010 0.00000 -0.00719 -0.00549 1.90243 A6 1.83251 0.00015 0.00000 0.01259 0.01197 1.84448 A7 2.10081 -0.00003 0.00000 -0.02671 -0.02861 2.07219 A8 2.02782 -0.00003 0.00000 -0.00155 -0.00009 2.02773 A9 1.68519 -0.00047 0.00000 0.06613 0.06445 1.74964 A10 2.08368 0.00006 0.00000 0.00950 0.00874 2.09242 A11 1.64436 0.00052 0.00000 0.01452 0.01614 1.66049 A12 1.73670 -0.00007 0.00000 -0.03447 -0.03362 1.70308 A13 2.07437 0.00018 0.00000 -0.00632 -0.00671 2.06766 A14 2.09583 -0.00027 0.00000 0.00031 0.00050 2.09632 A15 2.08622 0.00008 0.00000 0.00382 0.00398 2.09020 A16 2.06364 -0.00020 0.00000 0.00957 0.00898 2.07263 A17 2.08995 -0.00003 0.00000 -0.00344 -0.00316 2.08679 A18 2.10023 0.00020 0.00000 -0.00367 -0.00343 2.09681 A19 2.06422 -0.00012 0.00000 0.02730 0.02605 2.09027 A20 2.09176 0.00010 0.00000 -0.00626 -0.00728 2.08449 A21 1.65471 0.00054 0.00000 0.01184 0.01298 1.66769 A22 2.02429 0.00004 0.00000 0.00273 0.00366 2.02795 A23 1.78312 -0.00076 0.00000 -0.08572 -0.08742 1.69570 A24 1.70203 0.00017 0.00000 0.02252 0.02354 1.72557 A25 1.97402 -0.00005 0.00000 -0.00637 -0.01081 1.96321 A26 1.90210 -0.00010 0.00000 0.00540 0.00736 1.90946 A27 1.95001 0.00016 0.00000 -0.00001 0.00015 1.95016 A28 1.84079 0.00024 0.00000 0.02781 0.02889 1.86967 A29 1.94546 -0.00036 0.00000 -0.02282 -0.02121 1.92425 A30 1.84280 0.00014 0.00000 -0.00112 -0.00158 1.84122 A31 1.89120 -0.00008 0.00000 -0.03419 -0.03679 1.85441 A32 1.59290 0.00031 0.00000 -0.00340 -0.00222 1.59068 A33 1.72704 -0.00034 0.00000 0.00308 0.00422 1.73126 A34 2.19855 -0.00008 0.00000 0.01080 0.01179 2.21035 A35 1.87274 -0.00006 0.00000 -0.00243 -0.00375 1.86899 A36 2.07540 0.00019 0.00000 0.01154 0.01127 2.08667 A37 1.84144 0.00024 0.00000 0.03845 0.03614 1.87758 A38 1.58236 -0.00008 0.00000 0.00766 0.00830 1.59066 A39 1.75624 -0.00028 0.00000 -0.04125 -0.03953 1.71671 A40 2.21063 -0.00009 0.00000 -0.00710 -0.00591 2.20472 A41 1.87304 -0.00001 0.00000 0.00136 0.00011 1.87315 A42 2.08177 0.00016 0.00000 0.00091 0.00097 2.08274 A43 1.90155 -0.00026 0.00000 -0.00562 -0.00697 1.89458 A44 1.88834 0.00007 0.00000 -0.00306 -0.00544 1.88290 A45 2.27794 -0.00010 0.00000 -0.00208 -0.00137 2.27657 A46 2.11687 0.00004 0.00000 0.00551 0.00616 2.12303 A47 1.88432 0.00015 0.00000 0.00471 0.00399 1.88832 A48 2.27728 -0.00058 0.00000 -0.00438 -0.00431 2.27297 A49 2.12155 0.00044 0.00000 -0.00004 -0.00002 2.12153 D1 0.49546 0.00023 0.00000 0.13516 0.13538 0.63085 D2 -3.04396 0.00024 0.00000 0.08747 0.08835 -2.95561 D3 -1.22900 -0.00009 0.00000 0.08321 0.08474 -1.14426 D4 2.69262 0.00021 0.00000 0.14586 0.14508 2.83771 D5 -0.84680 0.00022 0.00000 0.09817 0.09805 -0.74875 D6 0.96816 -0.00011 0.00000 0.09390 0.09444 1.06260 D7 -1.60238 0.00023 0.00000 0.15109 0.15089 -1.45149 D8 1.14137 0.00024 0.00000 0.10340 0.10386 1.24523 D9 2.95634 -0.00009 0.00000 0.09914 0.10025 3.05658 D10 0.11569 -0.00022 0.00000 -0.16698 -0.16733 -0.05164 D11 -1.92568 -0.00042 0.00000 -0.20125 -0.20157 -2.12725 D12 2.32786 -0.00062 0.00000 -0.20320 -0.20427 2.12359 D13 -2.06749 -0.00004 0.00000 -0.18592 -0.18528 -2.25277 D14 2.17432 -0.00024 0.00000 -0.22019 -0.21952 1.95481 D15 0.14467 -0.00044 0.00000 -0.22214 -0.22222 -0.07754 D16 2.19267 -0.00018 0.00000 -0.19336 -0.19347 1.99920 D17 0.15130 -0.00037 0.00000 -0.22763 -0.22771 -0.07641 D18 -1.87835 -0.00058 0.00000 -0.22958 -0.23041 -2.10876 D19 -0.59224 -0.00008 0.00000 -0.04576 -0.04461 -0.63685 D20 2.79692 -0.00002 0.00000 -0.03639 -0.03527 2.76165 D21 2.95978 -0.00008 0.00000 0.00628 0.00661 2.96639 D22 0.06575 -0.00002 0.00000 0.01566 0.01596 0.08171 D23 1.15531 -0.00032 0.00000 0.03584 0.03439 1.18971 D24 -1.73871 -0.00026 0.00000 0.04521 0.04374 -1.69498 D25 1.14378 0.00006 0.00000 -0.09747 -0.09973 1.04404 D26 -2.89621 -0.00001 0.00000 -0.09317 -0.09349 -2.98971 D27 -0.80210 0.00010 0.00000 -0.09555 -0.09535 -0.89745 D28 -0.97237 0.00008 0.00000 -0.08317 -0.08571 -1.05808 D29 1.27083 0.00001 0.00000 -0.07888 -0.07946 1.19136 D30 -2.91824 0.00012 0.00000 -0.08126 -0.08132 -2.99957 D31 -3.07977 -0.00010 0.00000 -0.09005 -0.09207 3.11135 D32 -0.83657 -0.00017 0.00000 -0.08576 -0.08583 -0.92240 D33 1.25755 -0.00006 0.00000 -0.08813 -0.08769 1.16986 D34 0.00085 -0.00002 0.00000 0.00167 0.00161 0.00246 D35 -2.88377 0.00004 0.00000 -0.00839 -0.00845 -2.89222 D36 2.89626 -0.00013 0.00000 -0.00815 -0.00819 2.88807 D37 0.01164 -0.00007 0.00000 -0.01821 -0.01826 -0.00661 D38 0.64538 -0.00011 0.00000 -0.03445 -0.03553 0.60984 D39 -2.98660 -0.00005 0.00000 0.01924 0.01891 -2.96769 D40 -1.21479 0.00049 0.00000 0.05147 0.05272 -1.16207 D41 -2.75476 -0.00020 0.00000 -0.02427 -0.02536 -2.78011 D42 -0.10355 -0.00015 0.00000 0.02942 0.02909 -0.07446 D43 1.66826 0.00040 0.00000 0.06164 0.06289 1.73116 D44 -0.67761 0.00022 0.00000 0.12952 0.12904 -0.54857 D45 1.39953 0.00022 0.00000 0.15043 0.15064 1.55017 D46 -2.89219 0.00034 0.00000 0.15361 0.15421 -2.73798 D47 2.93570 0.00014 0.00000 0.08074 0.07961 3.01531 D48 -1.27034 0.00015 0.00000 0.10164 0.10120 -1.16914 D49 0.72113 0.00026 0.00000 0.10482 0.10478 0.82590 D50 1.10812 0.00035 0.00000 0.10156 0.09928 1.20740 D51 -3.09793 0.00036 0.00000 0.12247 0.12087 -2.97705 D52 -1.10646 0.00048 0.00000 0.12565 0.12445 -0.98201 D53 1.06483 -0.00038 0.00000 -0.10251 -0.10101 0.96382 D54 -1.18278 -0.00041 0.00000 -0.10273 -0.10265 -1.28543 D55 3.01405 -0.00062 0.00000 -0.11419 -0.11419 2.89986 D56 -1.03462 -0.00025 0.00000 -0.11548 -0.11323 -1.14785 D57 3.00096 -0.00027 0.00000 -0.11571 -0.11487 2.88609 D58 0.91460 -0.00049 0.00000 -0.12716 -0.12641 0.78819 D59 -3.10666 -0.00014 0.00000 -0.10251 -0.10108 3.07545 D60 0.92892 -0.00017 0.00000 -0.10273 -0.10273 0.82619 D61 -1.15744 -0.00038 0.00000 -0.11419 -0.11427 -1.27170 D62 -0.04613 0.00016 0.00000 0.09525 0.09511 0.04899 D63 -1.84023 0.00012 0.00000 0.05654 0.05670 -1.78353 D64 1.81570 -0.00006 0.00000 0.06548 0.06563 1.88133 D65 1.79763 0.00046 0.00000 0.06763 0.06722 1.86484 D66 0.00352 0.00042 0.00000 0.02892 0.02881 0.03233 D67 -2.62374 0.00024 0.00000 0.03786 0.03774 -2.58600 D68 -1.89559 0.00061 0.00000 0.10714 0.10693 -1.78866 D69 2.59349 0.00056 0.00000 0.06843 0.06852 2.66201 D70 -0.03376 0.00039 0.00000 0.07737 0.07745 0.04369 D71 -1.88410 0.00071 0.00000 0.02152 0.02379 -1.86030 D72 1.26633 -0.00060 0.00000 -0.01621 -0.01430 1.25203 D73 0.07974 0.00046 0.00000 -0.01522 -0.01562 0.06412 D74 -3.05301 -0.00084 0.00000 -0.05295 -0.05372 -3.10673 D75 2.71549 0.00050 0.00000 0.02116 0.02140 2.73689 D76 -0.41726 -0.00080 0.00000 -0.01657 -0.01670 -0.43396 D77 1.89803 -0.00092 0.00000 -0.08796 -0.08991 1.80811 D78 -1.25254 0.00070 0.00000 -0.03895 -0.04070 -1.29324 D79 -0.02333 -0.00106 0.00000 -0.11391 -0.11362 -0.13694 D80 3.10929 0.00056 0.00000 -0.06490 -0.06440 3.04489 D81 -2.69542 -0.00114 0.00000 -0.10295 -0.10305 -2.79848 D82 0.43719 0.00048 0.00000 -0.05393 -0.05384 0.38336 D83 0.07445 0.00136 0.00000 0.10464 0.10373 0.17818 D84 -3.05915 -0.00008 0.00000 0.06108 0.05977 -2.99938 D85 -0.09506 -0.00111 0.00000 -0.05718 -0.05651 -0.15157 D86 3.03864 0.00004 0.00000 -0.02353 -0.02240 3.01624 Item Value Threshold Converged? Maximum Force 0.001363 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.313031 0.001800 NO RMS Displacement 0.082692 0.001200 NO Predicted change in Energy=-2.687196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029055 0.754862 1.443496 2 6 0 -1.380211 1.361787 0.103984 3 6 0 -2.326362 0.723406 -0.692230 4 6 0 -2.355921 -0.678482 -0.701377 5 6 0 -1.442409 -1.372415 0.086217 6 6 0 -1.023848 -0.807097 1.426181 7 1 0 -2.856251 1.279612 -1.462203 8 1 0 -1.225470 2.433610 0.007632 9 1 0 -0.083774 1.158094 1.822292 10 1 0 -1.801945 1.102393 2.143355 11 1 0 -2.914636 -1.198401 -1.476226 12 1 0 -1.343644 -2.448999 -0.032626 13 1 0 -1.736254 -1.182419 2.172072 14 1 0 -0.051452 -1.212261 1.721022 15 6 0 0.432524 -0.707574 -1.106273 16 6 0 0.408285 0.688949 -1.126043 17 1 0 0.175248 -1.368341 -1.920937 18 1 0 0.100997 1.311802 -1.953191 19 8 0 1.996892 0.045935 0.449868 20 6 0 1.479719 1.160633 -0.223280 21 8 0 1.878884 2.271313 -0.001900 22 6 0 1.480720 -1.110573 -0.142725 23 8 0 1.869236 -2.204228 0.169256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511939 0.000000 3 C 2.499064 1.391650 0.000000 4 C 2.900952 2.400690 1.402229 0.000000 5 C 2.557024 2.734967 2.404125 1.391528 0.000000 6 C 1.562063 2.565006 2.920042 2.513456 1.513367 7 H 3.472333 2.153692 1.087661 2.159472 3.380799 8 H 2.217765 1.087213 2.150946 3.386107 3.813012 9 H 1.095280 2.162133 3.397201 3.860643 3.356087 10 H 1.099064 2.098614 2.908469 3.401603 3.238172 11 H 3.986907 3.377290 2.157327 1.087598 2.153825 12 H 3.541557 3.813409 3.385996 2.146314 1.087617 13 H 2.187238 3.297990 3.490648 2.982389 2.115002 14 H 2.214114 3.317549 3.840027 3.385781 2.152440 15 C 3.282720 3.005492 3.135377 2.817838 2.319358 16 C 2.944965 2.272530 2.769056 3.113043 3.023883 17 H 4.156651 3.738096 3.484707 2.893104 2.577887 18 H 3.622800 2.535437 2.797910 3.400692 3.707601 19 O 3.262856 3.640869 4.522597 4.560387 3.738015 20 C 3.039200 2.885613 3.859706 4.280543 3.879556 21 O 3.583978 3.385283 4.533946 5.208083 4.931076 22 C 3.506410 3.789242 4.261373 3.901103 2.943749 23 O 4.333588 4.824896 5.188086 4.575789 3.415523 6 7 8 9 10 6 C 0.000000 7 H 4.006846 0.000000 8 H 3.543320 2.480236 0.000000 9 H 2.214185 4.299919 2.494675 0.000000 10 H 2.183101 3.760720 2.581817 1.748798 0.000000 11 H 3.485995 2.478741 4.271606 4.944398 4.430926 12 H 2.219511 4.270154 4.884205 4.247247 4.190146 13 H 1.097608 4.530336 4.245158 2.886354 2.285937 14 H 1.093912 4.920290 4.195998 2.372737 2.932613 15 C 2.923054 3.858968 3.722467 3.510523 4.339230 16 C 3.286792 3.334529 2.645414 3.025706 3.967999 17 H 3.599448 4.051183 4.487340 4.523464 5.150951 18 H 4.144292 2.997902 2.619693 3.783125 4.521806 19 O 3.287206 5.360128 4.034871 2.729399 4.291290 20 C 3.586158 4.511066 2.998639 2.574661 4.046439 21 O 4.465633 5.053460 3.108608 2.901544 4.417804 22 C 2.970929 5.124775 4.461760 3.384639 4.571572 23 O 3.449893 6.093359 5.577890 4.225160 5.320562 11 12 13 14 15 11 H 0.000000 12 H 2.473054 0.000000 13 H 3.833916 2.572753 0.000000 14 H 4.291900 2.504907 1.744390 0.000000 15 C 3.403125 2.709253 3.959371 2.912479 0.000000 16 C 3.837515 3.756532 4.356447 3.454234 1.396873 17 H 3.126345 2.653408 4.521187 3.652344 1.080038 18 H 3.952551 4.463091 5.158917 4.460266 2.214737 19 O 5.420454 4.197223 4.290831 2.719302 2.331651 20 C 5.142497 4.586629 4.644361 3.428617 2.316568 21 O 6.098392 5.715503 5.451940 4.339348 3.490754 22 C 4.594028 3.127385 3.963883 2.414838 1.479711 23 O 5.157977 3.228508 4.249108 2.661017 2.435382 16 17 18 19 20 16 C 0.000000 17 H 2.217793 0.000000 18 H 1.080067 2.681365 0.000000 19 O 2.328226 3.307458 3.312330 0.000000 20 C 1.478322 3.313517 2.217277 1.401124 0.000000 21 O 2.435207 4.453331 2.808750 2.273836 1.200813 22 C 2.314154 2.220977 3.324052 1.398253 2.272634 23 O 3.490365 2.817305 4.471455 2.271183 3.410000 21 22 23 21 O 0.000000 22 C 3.408155 0.000000 23 O 4.478823 1.201814 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992529 -0.710336 1.480156 2 6 0 1.333017 -1.388750 0.172570 3 6 0 2.303826 -0.817316 -0.644549 4 6 0 2.377455 0.581076 -0.717515 5 6 0 1.481165 1.338497 0.030367 6 6 0 1.036488 0.848586 1.391444 7 1 0 2.820903 -1.424492 -1.384128 8 1 0 1.145312 -2.458539 0.124086 9 1 0 0.032646 -1.066176 1.869567 10 1 0 1.749629 -1.049218 2.201198 11 1 0 2.957170 1.047251 -1.510913 12 1 0 1.417021 2.411038 -0.138317 13 1 0 1.755542 1.235441 2.124962 14 1 0 0.075429 1.296886 1.659837 15 6 0 -0.406053 0.678192 -1.145145 16 6 0 -0.425557 -0.717843 -1.100889 17 1 0 -0.122944 1.292539 -1.987113 18 1 0 -0.132693 -1.387269 -1.896279 19 8 0 -2.003241 0.045916 0.431501 20 6 0 -1.517031 -1.114050 -0.185934 21 8 0 -1.952289 -2.200450 0.082834 22 6 0 -1.447220 1.157392 -0.209259 23 8 0 -1.803187 2.275765 0.049368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1986913 0.8615442 0.6630459 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 815.2090136508 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= 7.66D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999207 0.031488 0.004109 0.024002 Ang= 4.56 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) = -612.678796402 A.U. after 14 cycles NFock= 14 Conv=0.51D-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 0.000622551 -0.001180809 0.002575758 2 6 -0.000663188 0.000148148 -0.000567467 3 6 0.000839592 0.001718820 -0.001044844 4 6 0.000872393 -0.001903539 0.000268834 5 6 -0.001218887 -0.000035397 -0.000086802 6 6 0.001037340 0.001608310 -0.000408870 7 1 -0.000098915 -0.000196272 -0.000177176 8 1 -0.000581732 0.000240883 0.000064229 9 1 -0.000950600 -0.000759616 -0.000338846 10 1 0.000950690 -0.000134930 0.000048553 11 1 0.000035580 -0.000148630 -0.000035264 12 1 0.000391967 0.000095275 0.000014966 13 1 -0.000351122 0.000252921 -0.000158751 14 1 -0.001382498 0.000175212 0.001229196 15 6 0.000207464 0.000445275 0.000810786 16 6 -0.000052423 0.000259103 -0.001791422 17 1 -0.000858349 -0.000145303 0.000285838 18 1 0.001015117 -0.000120294 -0.000502940 19 8 0.002351278 0.000845185 -0.001978087 20 6 -0.002850455 -0.000570034 0.002988996 21 8 0.001009502 0.001373144 0.000171904 22 6 -0.001228134 -0.000897692 -0.001823832 23 8 0.000902829 -0.001069760 0.000455241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988996 RMS 0.001043835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002155978 RMS 0.000578495 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02004 0.00293 0.00708 0.00986 0.01328 Eigenvalues --- 0.01366 0.02111 0.02165 0.02250 0.02643 Eigenvalues --- 0.03219 0.03609 0.03653 0.03801 0.04093 Eigenvalues --- 0.04238 0.04497 0.04797 0.04985 0.05225 Eigenvalues --- 0.06782 0.07057 0.07298 0.07405 0.08108 Eigenvalues --- 0.08435 0.08611 0.09350 0.09828 0.10641 Eigenvalues --- 0.11540 0.12720 0.13035 0.14564 0.15573 Eigenvalues --- 0.15610 0.20098 0.22241 0.24800 0.24990 Eigenvalues --- 0.25037 0.28560 0.30457 0.32409 0.33266 Eigenvalues --- 0.33913 0.33916 0.34408 0.34429 0.35080 Eigenvalues --- 0.35080 0.35108 0.35109 0.35718 0.35980 Eigenvalues --- 0.35981 0.40997 0.41618 0.44286 0.44387 Eigenvalues --- 0.47323 1.03753 1.03791 Eigenvectors required to have negative eigenvalues: R7 R14 D38 D19 D44 1 0.61445 0.56830 -0.13980 0.13261 0.13060 D1 D67 D7 D45 D4 1 -0.12865 -0.11912 -0.11689 0.11549 -0.11429 RFO step: Lambda0=6.024539588D-06 Lambda=-1.00650680D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03161850 RMS(Int)= 0.00050525 Iteration 2 RMS(Cart)= 0.00056927 RMS(Int)= 0.00013727 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85715 0.00216 0.00000 0.00558 0.00561 2.86276 R2 2.95187 -0.00121 0.00000 -0.00777 -0.00771 2.94417 R3 2.06978 -0.00122 0.00000 -0.00367 -0.00367 2.06611 R4 2.07693 -0.00068 0.00000 -0.00199 -0.00199 2.07494 R5 2.62984 -0.00022 0.00000 -0.00019 -0.00020 2.62964 R6 2.05453 0.00015 0.00000 0.00042 0.00042 2.05495 R7 4.29446 0.00058 0.00000 0.02680 0.02687 4.32133 R8 2.64983 0.00087 0.00000 0.00264 0.00256 2.65239 R9 2.05538 0.00007 0.00000 0.00019 0.00019 2.05557 R10 2.62961 -0.00120 0.00000 -0.00012 -0.00018 2.62943 R11 2.05526 0.00008 0.00000 0.00014 0.00014 2.05540 R12 2.85985 0.00107 0.00000 0.00297 0.00299 2.86284 R13 2.05530 -0.00006 0.00000 -0.00015 -0.00015 2.05515 R14 4.38295 0.00068 0.00000 -0.04111 -0.04118 4.34177 R15 2.07418 0.00003 0.00000 0.00039 0.00039 2.07457 R16 2.06719 -0.00096 0.00000 -0.00174 -0.00174 2.06546 R17 2.63971 0.00112 0.00000 0.00210 0.00203 2.64174 R18 2.04098 0.00008 0.00000 0.00027 0.00027 2.04124 R19 2.79625 -0.00023 0.00000 0.00005 0.00013 2.79638 R20 2.04103 0.00003 0.00000 -0.00002 -0.00002 2.04101 R21 2.79362 0.00074 0.00000 0.00129 0.00116 2.79479 R22 2.64774 -0.00037 0.00000 -0.00022 -0.00021 2.64753 R23 2.64232 0.00100 0.00000 0.00252 0.00264 2.64496 R24 2.26921 0.00164 0.00000 0.00218 0.00218 2.27139 R25 2.27110 0.00139 0.00000 0.00078 0.00078 2.27188 A1 1.97398 -0.00034 0.00000 -0.00340 -0.00374 1.97024 A2 1.93806 0.00051 0.00000 -0.00122 -0.00115 1.93692 A3 1.84824 0.00011 0.00000 0.00799 0.00812 1.85636 A4 1.94882 -0.00018 0.00000 0.00041 0.00045 1.94928 A5 1.90243 0.00011 0.00000 0.00147 0.00163 1.90406 A6 1.84448 -0.00018 0.00000 -0.00487 -0.00492 1.83956 A7 2.07219 0.00008 0.00000 0.00899 0.00890 2.08110 A8 2.02773 0.00008 0.00000 -0.00107 -0.00096 2.02677 A9 1.74964 0.00129 0.00000 -0.01193 -0.01211 1.73753 A10 2.09242 -0.00020 0.00000 -0.00419 -0.00424 2.08818 A11 1.66049 -0.00110 0.00000 -0.00682 -0.00673 1.65377 A12 1.70308 -0.00007 0.00000 0.01037 0.01049 1.71358 A13 2.06766 -0.00032 0.00000 0.00096 0.00091 2.06857 A14 2.09632 0.00041 0.00000 0.00133 0.00136 2.09768 A15 2.09020 -0.00003 0.00000 -0.00110 -0.00109 2.08911 A16 2.07263 0.00023 0.00000 -0.00265 -0.00275 2.06988 A17 2.08679 0.00007 0.00000 0.00115 0.00119 2.08799 A18 2.09681 -0.00026 0.00000 0.00063 0.00067 2.09748 A19 2.09027 0.00006 0.00000 -0.00701 -0.00699 2.08328 A20 2.08449 -0.00016 0.00000 0.00199 0.00187 2.08635 A21 1.66769 -0.00108 0.00000 -0.01161 -0.01158 1.65611 A22 2.02795 0.00008 0.00000 -0.00069 -0.00067 2.02728 A23 1.69570 0.00133 0.00000 0.03127 0.03105 1.72675 A24 1.72557 -0.00017 0.00000 -0.00577 -0.00562 1.71995 A25 1.96321 0.00032 0.00000 0.00571 0.00534 1.96855 A26 1.90946 -0.00010 0.00000 -0.00480 -0.00458 1.90488 A27 1.95016 -0.00037 0.00000 -0.00031 -0.00042 1.94975 A28 1.86967 -0.00017 0.00000 -0.00963 -0.00955 1.86013 A29 1.92425 0.00048 0.00000 0.01001 0.01015 1.93440 A30 1.84122 -0.00020 0.00000 -0.00215 -0.00218 1.83905 A31 1.85441 -0.00013 0.00000 0.01020 0.00983 1.86424 A32 1.59068 -0.00040 0.00000 -0.00104 -0.00086 1.58982 A33 1.73126 0.00103 0.00000 0.00753 0.00770 1.73896 A34 2.21035 0.00033 0.00000 -0.00411 -0.00399 2.20636 A35 1.86899 0.00005 0.00000 0.00309 0.00280 1.87179 A36 2.08667 -0.00060 0.00000 -0.00742 -0.00740 2.07927 A37 1.87758 -0.00023 0.00000 -0.00858 -0.00884 1.86874 A38 1.59066 -0.00011 0.00000 -0.00341 -0.00338 1.58728 A39 1.71671 0.00030 0.00000 0.01251 0.01281 1.72952 A40 2.20472 0.00030 0.00000 0.00036 0.00055 2.20527 A41 1.87315 -0.00006 0.00000 0.00058 0.00028 1.87343 A42 2.08274 -0.00022 0.00000 -0.00045 -0.00035 2.08239 A43 1.89458 0.00045 0.00000 0.00491 0.00460 1.89917 A44 1.88290 -0.00006 0.00000 0.00261 0.00202 1.88492 A45 2.27657 0.00037 0.00000 0.00085 0.00098 2.27754 A46 2.12303 -0.00025 0.00000 -0.00249 -0.00237 2.12066 A47 1.88832 -0.00014 0.00000 -0.00202 -0.00221 1.88611 A48 2.27297 0.00059 0.00000 0.00268 0.00278 2.27575 A49 2.12153 -0.00044 0.00000 -0.00063 -0.00055 2.12099 D1 0.63085 -0.00014 0.00000 -0.03595 -0.03589 0.59496 D2 -2.95561 -0.00028 0.00000 -0.02855 -0.02843 -2.98404 D3 -1.14426 0.00037 0.00000 -0.02346 -0.02326 -1.16753 D4 2.83771 -0.00023 0.00000 -0.03908 -0.03916 2.79855 D5 -0.74875 -0.00038 0.00000 -0.03168 -0.03170 -0.78045 D6 1.06260 0.00027 0.00000 -0.02660 -0.02653 1.03607 D7 -1.45149 -0.00014 0.00000 -0.04101 -0.04104 -1.49253 D8 1.24523 -0.00029 0.00000 -0.03361 -0.03358 1.21165 D9 3.05658 0.00036 0.00000 -0.02853 -0.02841 3.02817 D10 -0.05164 0.00012 0.00000 0.04489 0.04482 -0.00682 D11 -2.12725 0.00020 0.00000 0.05655 0.05647 -2.07078 D12 2.12359 0.00073 0.00000 0.06235 0.06221 2.18580 D13 -2.25277 -0.00014 0.00000 0.04893 0.04898 -2.20379 D14 1.95481 -0.00007 0.00000 0.06059 0.06064 2.01544 D15 -0.07754 0.00046 0.00000 0.06639 0.06637 -0.01117 D16 1.99920 0.00012 0.00000 0.05374 0.05374 2.05294 D17 -0.07641 0.00020 0.00000 0.06540 0.06539 -0.01102 D18 -2.10876 0.00072 0.00000 0.07120 0.07113 -2.03763 D19 -0.63685 0.00012 0.00000 0.01260 0.01268 -0.62416 D20 2.76165 -0.00014 0.00000 0.00758 0.00768 2.76933 D21 2.96639 0.00020 0.00000 0.00394 0.00395 2.97034 D22 0.08171 -0.00006 0.00000 -0.00108 -0.00105 0.08066 D23 1.18971 0.00099 0.00000 -0.00319 -0.00339 1.18632 D24 -1.69498 0.00073 0.00000 -0.00821 -0.00839 -1.70337 D25 1.04404 -0.00043 0.00000 0.03587 0.03560 1.07964 D26 -2.98971 -0.00021 0.00000 0.03241 0.03236 -2.95734 D27 -0.89745 -0.00043 0.00000 0.03268 0.03277 -0.86467 D28 -1.05808 -0.00050 0.00000 0.03084 0.03056 -1.02752 D29 1.19136 -0.00028 0.00000 0.02738 0.02732 1.21868 D30 -2.99957 -0.00049 0.00000 0.02765 0.02773 -2.97183 D31 3.11135 -0.00005 0.00000 0.03465 0.03441 -3.13743 D32 -0.92240 0.00017 0.00000 0.03119 0.03118 -0.89122 D33 1.16986 -0.00005 0.00000 0.03146 0.03159 1.20145 D34 0.00246 -0.00007 0.00000 -0.00283 -0.00285 -0.00039 D35 -2.89222 -0.00022 0.00000 0.00100 0.00101 -2.89122 D36 2.88807 0.00026 0.00000 0.00254 0.00249 2.89056 D37 -0.00661 0.00011 0.00000 0.00637 0.00635 -0.00026 D38 0.60984 0.00008 0.00000 0.01198 0.01189 0.62173 D39 -2.96769 0.00004 0.00000 -0.00284 -0.00285 -2.97054 D40 -1.16207 -0.00084 0.00000 -0.01615 -0.01598 -1.17805 D41 -2.78011 0.00027 0.00000 0.00820 0.00808 -2.77204 D42 -0.07446 0.00023 0.00000 -0.00662 -0.00666 -0.08112 D43 1.73116 -0.00065 0.00000 -0.01993 -0.01978 1.71137 D44 -0.54857 -0.00010 0.00000 -0.03564 -0.03571 -0.58428 D45 1.55017 -0.00014 0.00000 -0.04450 -0.04447 1.50570 D46 -2.73798 -0.00023 0.00000 -0.04722 -0.04718 -2.78516 D47 3.01531 -0.00001 0.00000 -0.02200 -0.02214 2.99317 D48 -1.16914 -0.00005 0.00000 -0.03086 -0.03090 -1.20004 D49 0.82590 -0.00014 0.00000 -0.03358 -0.03361 0.79229 D50 1.20740 -0.00055 0.00000 -0.03201 -0.03233 1.17507 D51 -2.97705 -0.00059 0.00000 -0.04087 -0.04109 -3.01814 D52 -0.98201 -0.00068 0.00000 -0.04359 -0.04380 -1.02581 D53 0.96382 0.00062 0.00000 0.03956 0.03965 1.00347 D54 -1.28543 0.00045 0.00000 0.04173 0.04169 -1.24374 D55 2.89986 0.00102 0.00000 0.04862 0.04851 2.94837 D56 -1.14785 0.00053 0.00000 0.04323 0.04345 -1.10440 D57 2.88609 0.00036 0.00000 0.04540 0.04549 2.93158 D58 0.78819 0.00093 0.00000 0.05229 0.05231 0.84050 D59 3.07545 0.00016 0.00000 0.03763 0.03776 3.11321 D60 0.82619 -0.00001 0.00000 0.03980 0.03980 0.86599 D61 -1.27170 0.00056 0.00000 0.04669 0.04662 -1.22508 D62 0.04899 -0.00004 0.00000 -0.03648 -0.03651 0.01247 D63 -1.78353 0.00014 0.00000 -0.02481 -0.02480 -1.80834 D64 1.88133 0.00018 0.00000 -0.02565 -0.02561 1.85572 D65 1.86484 -0.00053 0.00000 -0.03131 -0.03138 1.83346 D66 0.03233 -0.00035 0.00000 -0.01965 -0.01968 0.01265 D67 -2.58600 -0.00031 0.00000 -0.02049 -0.02048 -2.60648 D68 -1.78866 -0.00116 0.00000 -0.05013 -0.05021 -1.83886 D69 2.66201 -0.00097 0.00000 -0.03846 -0.03850 2.62351 D70 0.04369 -0.00093 0.00000 -0.03930 -0.03931 0.00438 D71 -1.86030 -0.00016 0.00000 -0.00524 -0.00495 -1.86525 D72 1.25203 0.00017 0.00000 -0.00429 -0.00405 1.24798 D73 0.06412 0.00011 0.00000 0.00962 0.00959 0.07370 D74 -3.10673 0.00044 0.00000 0.01057 0.01048 -3.09625 D75 2.73689 -0.00016 0.00000 -0.00676 -0.00673 2.73017 D76 -0.43396 0.00018 0.00000 -0.00581 -0.00583 -0.43979 D77 1.80811 0.00127 0.00000 0.05180 0.05155 1.85966 D78 -1.29324 -0.00027 0.00000 0.02352 0.02330 -1.26994 D79 -0.13694 0.00141 0.00000 0.05602 0.05602 -0.08093 D80 3.04489 -0.00013 0.00000 0.02775 0.02777 3.07266 D81 -2.79848 0.00126 0.00000 0.05500 0.05498 -2.74350 D82 0.38336 -0.00027 0.00000 0.02672 0.02673 0.41009 D83 0.17818 -0.00131 0.00000 -0.04967 -0.04981 0.12837 D84 -2.99938 0.00008 0.00000 -0.02431 -0.02453 -3.02392 D85 -0.15157 0.00072 0.00000 0.02574 0.02584 -0.12573 D86 3.01624 0.00041 0.00000 0.02482 0.02497 3.04121 Item Value Threshold Converged? Maximum Force 0.002156 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.146958 0.001800 NO RMS Displacement 0.031606 0.001200 NO Predicted change in Energy=-5.575925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035009 0.771758 1.447701 2 6 0 -1.402340 1.365808 0.103411 3 6 0 -2.329167 0.708367 -0.699809 4 6 0 -2.337302 -0.695192 -0.702646 5 6 0 -1.418599 -1.368111 0.096888 6 6 0 -1.038888 -0.786216 1.443102 7 1 0 -2.863340 1.251941 -1.475963 8 1 0 -1.269404 2.440342 0.002312 9 1 0 -0.082723 1.172331 1.805590 10 1 0 -1.788779 1.130721 2.160867 11 1 0 -2.878216 -1.228282 -1.481269 12 1 0 -1.300732 -2.443862 -0.010831 13 1 0 -1.786210 -1.146462 2.162080 14 1 0 -0.085172 -1.193958 1.787782 15 6 0 0.418189 -0.700731 -1.111261 16 6 0 0.413075 0.697201 -1.115795 17 1 0 0.138711 -1.345650 -1.931480 18 1 0 0.118329 1.333670 -1.937104 19 8 0 2.036406 0.010116 0.408424 20 6 0 1.486183 1.144867 -0.201853 21 8 0 1.883264 2.250236 0.053505 22 6 0 1.491650 -1.132522 -0.188774 23 8 0 1.881348 -2.234765 0.091489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514907 0.000000 3 C 2.508120 1.391545 0.000000 4 C 2.910653 2.402416 1.403585 0.000000 5 C 2.559468 2.733974 2.403252 1.391434 0.000000 6 C 1.557986 2.560874 2.913875 2.509661 1.514950 7 H 3.481549 2.154509 1.087763 2.160107 3.380208 8 H 2.219969 1.087435 2.148443 3.386583 3.812547 9 H 1.093340 2.162461 3.396881 3.855129 3.340371 10 H 1.098011 2.106591 2.941746 3.440137 3.262085 11 H 3.997054 3.379160 2.159339 1.087670 2.154208 12 H 3.540924 3.812737 3.386579 2.147308 1.087538 13 H 2.180414 3.270623 3.453346 2.951949 2.109332 14 H 2.209499 3.335332 3.852592 3.394568 2.160436 15 C 3.290638 3.010039 3.114934 2.785628 2.297566 16 C 2.945169 2.286751 2.773637 3.110309 3.015152 17 H 4.156911 3.723926 3.438957 2.839677 2.557342 18 H 3.619785 2.545028 2.812853 3.416180 3.714686 19 O 3.330734 3.708895 4.557846 4.567412 3.732777 20 C 3.035894 2.913000 3.872389 4.272663 3.852540 21 O 3.556122 3.402925 4.548563 5.201970 4.898634 22 C 3.562070 3.834345 4.271846 3.887954 2.933710 23 O 4.402685 4.873076 5.197751 4.560476 3.411857 6 7 8 9 10 6 C 0.000000 7 H 4.000456 0.000000 8 H 3.541142 2.477544 0.000000 9 H 2.209425 4.301949 2.503572 0.000000 10 H 2.179947 3.794194 2.577637 1.743152 0.000000 11 H 3.482886 2.480273 4.271778 4.937729 4.474027 12 H 2.220422 4.271688 4.884322 4.226085 4.210951 13 H 1.097814 4.488641 4.218630 2.899268 2.277184 14 H 1.092993 4.934843 4.218820 2.366358 2.906132 15 C 2.941963 3.835931 3.735552 3.502470 4.351062 16 C 3.294947 3.342507 2.668228 3.001009 3.971475 17 H 3.617666 3.995909 4.478401 4.511647 5.157028 18 H 4.154379 3.018224 2.629042 3.751561 4.524557 19 O 3.340979 5.394492 4.123021 2.791689 4.354176 20 C 3.579238 4.533561 3.051754 2.547950 4.038319 21 O 4.437342 5.085874 3.158810 2.845486 4.379291 22 C 3.030935 5.129176 4.519435 3.430523 4.626477 23 O 3.528871 6.093118 5.638423 4.289991 5.392462 11 12 13 14 15 11 H 0.000000 12 H 2.475536 0.000000 13 H 3.804361 2.576913 0.000000 14 H 4.299880 2.504967 1.742379 0.000000 15 C 3.358795 2.684053 3.971499 2.983470 0.000000 16 C 3.830620 3.744911 4.356651 3.500784 1.397949 17 H 3.052592 2.639500 4.527939 3.729081 1.080180 18 H 3.968711 4.471466 5.155737 4.506117 2.216015 19 O 5.409073 4.163445 4.361808 2.802412 2.330959 20 C 5.129983 4.547787 4.641866 3.449334 2.318160 21 O 6.093219 5.672437 5.426664 4.329542 3.494472 22 C 4.558008 3.090093 4.033742 2.529212 1.479778 23 O 5.112732 3.190583 4.350026 2.797836 2.437356 16 17 18 19 20 16 C 0.000000 17 H 2.216722 0.000000 18 H 1.080054 2.679404 0.000000 19 O 2.330350 3.303709 3.306405 0.000000 20 C 1.478937 3.318127 2.217604 1.401014 0.000000 21 O 2.437342 4.462514 2.813826 2.273227 1.201966 22 C 2.317451 2.216504 3.320357 1.399652 2.277433 23 O 3.494250 2.814198 4.467344 2.272440 3.415277 21 22 23 21 O 0.000000 22 C 3.413959 0.000000 23 O 4.485163 1.202228 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 1.032840 -0.762451 1.454427 2 6 0 1.393618 -1.372658 0.115610 3 6 0 2.323854 -0.730092 -0.695665 4 6 0 2.342165 0.673271 -0.712661 5 6 0 1.429698 1.360866 0.081508 6 6 0 1.048013 0.795329 1.434120 7 1 0 2.852779 -1.285321 -1.467149 8 1 0 1.252723 -2.447160 0.025558 9 1 0 0.078268 -1.152467 1.817847 10 1 0 1.785169 -1.119687 2.169976 11 1 0 2.885639 1.194549 -1.497475 12 1 0 1.319459 2.436308 -0.036860 13 1 0 1.799121 1.157351 2.148243 14 1 0 0.097853 1.213443 1.776187 15 6 0 -0.413887 0.694731 -1.116935 16 6 0 -0.418922 -0.703176 -1.107388 17 1 0 -0.131101 1.329312 -1.944055 18 1 0 -0.130165 -1.350007 -1.922708 19 8 0 -2.034691 0.011002 0.412404 20 6 0 -1.493730 -1.133805 -0.187278 21 8 0 -1.898395 -2.233632 0.079838 22 6 0 -1.482654 1.143580 -0.197143 23 8 0 -1.863879 2.251393 0.072616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1956388 0.8559455 0.6597529 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 813.8500075144 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= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.013294 -0.002701 -0.010892 Ang= -1.99 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) = -612.679286608 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 -0.000247980 0.000080036 0.000004291 2 6 -0.000115829 0.000173024 0.000141204 3 6 0.000073785 -0.000082681 0.000094245 4 6 0.000246260 0.000026312 -0.000039477 5 6 -0.000223708 -0.000096224 0.000229337 6 6 -0.000114022 -0.000041639 -0.000372501 7 1 0.000055954 -0.000065575 -0.000007892 8 1 -0.000063295 0.000038299 0.000048730 9 1 0.000275048 0.000053139 -0.000222547 10 1 0.000073869 0.000166142 -0.000073479 11 1 0.000011942 -0.000029738 -0.000019357 12 1 0.000188155 0.000063431 0.000047758 13 1 -0.000136087 -0.000164892 -0.000127445 14 1 0.000337286 -0.000157195 -0.000031947 15 6 0.000413601 0.000089489 -0.000046741 16 6 -0.000578688 -0.000115343 0.000015382 17 1 -0.000396379 0.000069337 0.000060763 18 1 0.000293507 0.000051512 -0.000074113 19 8 0.000200289 0.000418645 -0.000032794 20 6 0.000869512 -0.000471260 -0.000387960 21 8 -0.000401387 0.000058651 0.000410761 22 6 -0.001090385 -0.000127002 0.000585049 23 8 0.000328552 0.000063532 -0.000201268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090385 RMS 0.000271198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447440 RMS 0.000119918 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02000 0.00242 0.00577 0.01002 0.01305 Eigenvalues --- 0.01574 0.02148 0.02168 0.02250 0.02641 Eigenvalues --- 0.03214 0.03601 0.03635 0.03858 0.04066 Eigenvalues --- 0.04292 0.04472 0.04801 0.04991 0.05224 Eigenvalues --- 0.06783 0.07028 0.07307 0.07403 0.08102 Eigenvalues --- 0.08482 0.08631 0.09285 0.09747 0.10598 Eigenvalues --- 0.11620 0.12891 0.12952 0.14595 0.15600 Eigenvalues --- 0.15608 0.20110 0.22271 0.24835 0.25000 Eigenvalues --- 0.25043 0.28560 0.30487 0.32437 0.33238 Eigenvalues --- 0.33913 0.33915 0.34408 0.34438 0.35080 Eigenvalues --- 0.35080 0.35108 0.35109 0.35672 0.35980 Eigenvalues --- 0.35981 0.41022 0.41608 0.44317 0.44402 Eigenvalues --- 0.47324 1.03753 1.03792 Eigenvectors required to have negative eigenvalues: R7 R14 D38 D19 D44 1 0.61414 0.56957 -0.13807 0.13374 0.12960 D1 D67 D7 D20 D45 1 -0.12914 -0.11903 -0.11630 0.11481 0.11406 RFO step: Lambda0=1.175024199D-09 Lambda=-8.43950250D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01039284 RMS(Int)= 0.00006863 Iteration 2 RMS(Cart)= 0.00007763 RMS(Int)= 0.00002140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86276 -0.00026 0.00000 -0.00105 -0.00105 2.86171 R2 2.94417 0.00029 0.00000 0.00105 0.00107 2.94524 R3 2.06611 0.00019 0.00000 0.00049 0.00049 2.06660 R4 2.07494 -0.00004 0.00000 -0.00025 -0.00025 2.07469 R5 2.62964 0.00000 0.00000 -0.00050 -0.00050 2.62914 R6 2.05495 0.00003 0.00000 0.00013 0.00013 2.05509 R7 4.32133 -0.00008 0.00000 0.01780 0.01780 4.33913 R8 2.65239 0.00009 0.00000 -0.00033 -0.00035 2.65204 R9 2.05557 -0.00006 0.00000 -0.00022 -0.00022 2.05535 R10 2.62943 -0.00012 0.00000 0.00033 0.00032 2.62975 R11 2.05540 0.00002 0.00000 0.00008 0.00008 2.05548 R12 2.86284 -0.00045 0.00000 -0.00121 -0.00120 2.86164 R13 2.05515 -0.00005 0.00000 -0.00021 -0.00021 2.05494 R14 4.34177 -0.00039 0.00000 -0.02622 -0.02621 4.31556 R15 2.07457 0.00006 0.00000 0.00035 0.00035 2.07492 R16 2.06546 0.00034 0.00000 0.00154 0.00154 2.06699 R17 2.64174 -0.00020 0.00000 0.00006 0.00006 2.64180 R18 2.04124 0.00002 0.00000 0.00003 0.00003 2.04127 R19 2.79638 -0.00009 0.00000 0.00039 0.00038 2.79676 R20 2.04101 0.00001 0.00000 0.00004 0.00004 2.04105 R21 2.79479 0.00020 0.00000 0.00035 0.00036 2.79515 R22 2.64753 -0.00031 0.00000 -0.00125 -0.00125 2.64628 R23 2.64496 0.00022 0.00000 0.00062 0.00062 2.64558 R24 2.27139 0.00001 0.00000 0.00040 0.00040 2.27179 R25 2.27188 0.00000 0.00000 -0.00020 -0.00020 2.27168 A1 1.97024 0.00000 0.00000 -0.00088 -0.00096 1.96928 A2 1.93692 -0.00013 0.00000 -0.00449 -0.00447 1.93245 A3 1.85636 -0.00007 0.00000 0.00246 0.00248 1.85884 A4 1.94928 0.00006 0.00000 0.00060 0.00061 1.94988 A5 1.90406 0.00009 0.00000 0.00298 0.00301 1.90707 A6 1.83956 0.00004 0.00000 -0.00034 -0.00035 1.83921 A7 2.08110 -0.00002 0.00000 0.00391 0.00387 2.08497 A8 2.02677 -0.00001 0.00000 -0.00022 -0.00019 2.02658 A9 1.73753 -0.00019 0.00000 -0.01194 -0.01197 1.72556 A10 2.08818 0.00007 0.00000 -0.00020 -0.00022 2.08796 A11 1.65377 0.00004 0.00000 -0.00117 -0.00114 1.65263 A12 1.71358 0.00006 0.00000 0.00514 0.00515 1.71873 A13 2.06857 0.00002 0.00000 0.00160 0.00160 2.07017 A14 2.09768 0.00002 0.00000 -0.00057 -0.00057 2.09711 A15 2.08911 -0.00005 0.00000 -0.00113 -0.00112 2.08799 A16 2.06988 0.00002 0.00000 -0.00071 -0.00072 2.06916 A17 2.08799 0.00001 0.00000 0.00036 0.00036 2.08835 A18 2.09748 -0.00003 0.00000 0.00025 0.00026 2.09774 A19 2.08328 0.00005 0.00000 -0.00235 -0.00237 2.08091 A20 2.08635 0.00006 0.00000 0.00228 0.00227 2.08862 A21 1.65611 0.00002 0.00000 -0.00013 -0.00011 1.65600 A22 2.02728 -0.00005 0.00000 -0.00115 -0.00112 2.02616 A23 1.72675 -0.00019 0.00000 0.00734 0.00731 1.73407 A24 1.71995 0.00001 0.00000 -0.00435 -0.00434 1.71560 A25 1.96855 0.00005 0.00000 0.00152 0.00145 1.96999 A26 1.90488 0.00009 0.00000 0.00176 0.00178 1.90667 A27 1.94975 0.00004 0.00000 -0.00035 -0.00034 1.94941 A28 1.86013 -0.00014 0.00000 -0.00461 -0.00459 1.85554 A29 1.93440 -0.00010 0.00000 -0.00053 -0.00050 1.93390 A30 1.83905 0.00006 0.00000 0.00210 0.00209 1.84113 A31 1.86424 0.00019 0.00000 0.00610 0.00607 1.87031 A32 1.58982 -0.00010 0.00000 -0.00084 -0.00082 1.58899 A33 1.73896 -0.00022 0.00000 -0.00628 -0.00627 1.73269 A34 2.20636 -0.00008 0.00000 -0.00183 -0.00182 2.20454 A35 1.87179 -0.00001 0.00000 0.00018 0.00019 1.87198 A36 2.07927 0.00016 0.00000 0.00199 0.00197 2.08123 A37 1.86874 -0.00007 0.00000 -0.00501 -0.00505 1.86369 A38 1.58728 0.00011 0.00000 0.00084 0.00085 1.58813 A39 1.72952 -0.00004 0.00000 0.00542 0.00544 1.73496 A40 2.20527 0.00003 0.00000 0.00157 0.00159 2.20685 A41 1.87343 -0.00002 0.00000 -0.00059 -0.00058 1.87285 A42 2.08239 -0.00002 0.00000 -0.00146 -0.00148 2.08091 A43 1.89917 -0.00011 0.00000 -0.00020 -0.00016 1.89901 A44 1.88492 0.00008 0.00000 0.00132 0.00127 1.88619 A45 2.27754 -0.00008 0.00000 -0.00069 -0.00078 2.27676 A46 2.12066 0.00000 0.00000 -0.00087 -0.00097 2.11969 A47 1.88611 0.00007 0.00000 0.00024 0.00020 1.88631 A48 2.27575 0.00011 0.00000 0.00075 0.00069 2.27644 A49 2.12099 -0.00017 0.00000 -0.00053 -0.00059 2.12040 D1 0.59496 -0.00010 0.00000 -0.01946 -0.01946 0.57550 D2 -2.98404 0.00001 0.00000 -0.01130 -0.01129 -2.99533 D3 -1.16753 -0.00003 0.00000 -0.01198 -0.01195 -1.17947 D4 2.79855 -0.00012 0.00000 -0.02296 -0.02297 2.77558 D5 -0.78045 -0.00001 0.00000 -0.01480 -0.01480 -0.79525 D6 1.03607 -0.00005 0.00000 -0.01548 -0.01546 1.02060 D7 -1.49253 -0.00017 0.00000 -0.02422 -0.02422 -1.51675 D8 1.21165 -0.00006 0.00000 -0.01606 -0.01605 1.19560 D9 3.02817 -0.00010 0.00000 -0.01674 -0.01671 3.01146 D10 -0.00682 -0.00001 0.00000 0.02186 0.02186 0.01504 D11 -2.07078 0.00007 0.00000 0.02551 0.02551 -2.04526 D12 2.18580 -0.00008 0.00000 0.02207 0.02206 2.20786 D13 -2.20379 0.00011 0.00000 0.02812 0.02814 -2.17565 D14 2.01544 0.00019 0.00000 0.03178 0.03179 2.04723 D15 -0.01117 0.00004 0.00000 0.02833 0.02834 0.01717 D16 2.05294 -0.00003 0.00000 0.02636 0.02636 2.07930 D17 -0.01102 0.00005 0.00000 0.03001 0.03001 0.01900 D18 -2.03763 -0.00010 0.00000 0.02657 0.02656 -2.01107 D19 -0.62416 0.00010 0.00000 0.00647 0.00649 -0.61767 D20 2.76933 0.00013 0.00000 0.00705 0.00707 2.77641 D21 2.97034 0.00000 0.00000 -0.00203 -0.00203 2.96832 D22 0.08066 0.00004 0.00000 -0.00145 -0.00145 0.07921 D23 1.18632 -0.00011 0.00000 -0.00730 -0.00732 1.17900 D24 -1.70337 -0.00007 0.00000 -0.00672 -0.00674 -1.71011 D25 1.07964 0.00003 0.00000 0.01199 0.01196 1.09160 D26 -2.95734 0.00008 0.00000 0.01268 0.01268 -2.94466 D27 -0.86467 0.00008 0.00000 0.01196 0.01195 -0.85272 D28 -1.02752 0.00008 0.00000 0.01058 0.01055 -1.01697 D29 1.21868 0.00014 0.00000 0.01128 0.01126 1.22995 D30 -2.97183 0.00013 0.00000 0.01056 0.01054 -2.96129 D31 -3.13743 -0.00002 0.00000 0.01010 0.01008 -3.12734 D32 -0.89122 0.00004 0.00000 0.01080 0.01079 -0.88043 D33 1.20145 0.00004 0.00000 0.01008 0.01007 1.21152 D34 -0.00039 0.00003 0.00000 0.00183 0.00183 0.00144 D35 -2.89122 0.00004 0.00000 0.00222 0.00222 -2.88899 D36 2.89056 0.00001 0.00000 0.00133 0.00134 2.89190 D37 -0.00026 0.00001 0.00000 0.00172 0.00173 0.00146 D38 0.62173 -0.00012 0.00000 0.00124 0.00123 0.62296 D39 -2.97054 0.00004 0.00000 -0.00206 -0.00207 -2.97261 D40 -1.17805 0.00008 0.00000 -0.00674 -0.00672 -1.18477 D41 -2.77204 -0.00011 0.00000 0.00086 0.00085 -2.77118 D42 -0.08112 0.00004 0.00000 -0.00244 -0.00244 -0.08356 D43 1.71137 0.00008 0.00000 -0.00712 -0.00710 1.70427 D44 -0.58428 0.00010 0.00000 -0.01439 -0.01439 -0.59867 D45 1.50570 0.00015 0.00000 -0.01435 -0.01435 1.49134 D46 -2.78516 0.00009 0.00000 -0.01467 -0.01466 -2.79982 D47 2.99317 -0.00007 0.00000 -0.01207 -0.01208 2.98109 D48 -1.20004 -0.00003 0.00000 -0.01203 -0.01204 -1.21208 D49 0.79229 -0.00009 0.00000 -0.01236 -0.01235 0.77994 D50 1.17507 0.00003 0.00000 -0.01074 -0.01076 1.16432 D51 -3.01814 0.00008 0.00000 -0.01071 -0.01072 -3.02886 D52 -1.02581 0.00002 0.00000 -0.01103 -0.01103 -1.03684 D53 1.00347 -0.00003 0.00000 0.00977 0.00980 1.01327 D54 -1.24374 0.00005 0.00000 0.01046 0.01046 -1.23328 D55 2.94837 -0.00007 0.00000 0.00935 0.00935 2.95772 D56 -1.10440 -0.00005 0.00000 0.01081 0.01084 -1.09356 D57 2.93158 0.00003 0.00000 0.01149 0.01151 2.94308 D58 0.84050 -0.00009 0.00000 0.01039 0.01040 0.85090 D59 3.11321 0.00004 0.00000 0.01126 0.01129 3.12449 D60 0.86599 0.00012 0.00000 0.01195 0.01195 0.87795 D61 -1.22508 0.00000 0.00000 0.01084 0.01084 -1.21424 D62 0.01247 -0.00001 0.00000 -0.00996 -0.00997 0.00250 D63 -1.80834 -0.00010 0.00000 -0.00768 -0.00768 -1.81601 D64 1.85572 -0.00009 0.00000 -0.00617 -0.00617 1.84955 D65 1.83346 -0.00003 0.00000 -0.00690 -0.00690 1.82656 D66 0.01265 -0.00012 0.00000 -0.00461 -0.00461 0.00804 D67 -2.60648 -0.00011 0.00000 -0.00310 -0.00310 -2.60958 D68 -1.83886 0.00016 0.00000 -0.00549 -0.00550 -1.84436 D69 2.62351 0.00007 0.00000 -0.00321 -0.00320 2.62031 D70 0.00438 0.00008 0.00000 -0.00170 -0.00169 0.00269 D71 -1.86525 -0.00022 0.00000 -0.00671 -0.00669 -1.87194 D72 1.24798 0.00006 0.00000 0.01220 0.01222 1.26020 D73 0.07370 -0.00011 0.00000 -0.00251 -0.00251 0.07119 D74 -3.09625 0.00017 0.00000 0.01640 0.01640 -3.07986 D75 2.73017 -0.00002 0.00000 -0.00254 -0.00253 2.72763 D76 -0.43979 0.00026 0.00000 0.01637 0.01637 -0.42342 D77 1.85966 -0.00015 0.00000 0.00178 0.00176 1.86142 D78 -1.26994 0.00017 0.00000 0.02556 0.02554 -1.24441 D79 -0.08093 -0.00005 0.00000 0.00525 0.00526 -0.07567 D80 3.07266 0.00027 0.00000 0.02903 0.02904 3.10169 D81 -2.74350 -0.00005 0.00000 0.00559 0.00558 -2.73791 D82 0.41009 0.00027 0.00000 0.02937 0.02936 0.43945 D83 0.12837 -0.00003 0.00000 -0.00690 -0.00690 0.12147 D84 -3.02392 -0.00032 0.00000 -0.02810 -0.02811 -3.05203 D85 -0.12573 0.00008 0.00000 0.00592 0.00592 -0.11981 D86 3.04121 -0.00017 0.00000 -0.01100 -0.01098 3.03023 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.048986 0.001800 NO RMS Displacement 0.010403 0.001200 NO Predicted change in Energy=-4.295883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030182 0.777593 1.444203 2 6 0 -1.413088 1.368583 0.103539 3 6 0 -2.334240 0.703494 -0.699450 4 6 0 -2.331763 -0.699895 -0.704334 5 6 0 -1.408691 -1.366220 0.095981 6 6 0 -1.039265 -0.780931 1.442870 7 1 0 -2.872701 1.243028 -1.475296 8 1 0 -1.288425 2.444074 0.001330 9 1 0 -0.069846 1.176423 1.782803 10 1 0 -1.769253 1.143553 2.168902 11 1 0 -2.867109 -1.236284 -1.484599 12 1 0 -1.281635 -2.441038 -0.009490 13 1 0 -1.796368 -1.139023 2.152915 14 1 0 -0.089232 -1.191082 1.797307 15 6 0 0.411905 -0.699197 -1.110572 16 6 0 0.415070 0.698778 -1.113668 17 1 0 0.126894 -1.340033 -1.932108 18 1 0 0.126877 1.339210 -1.934250 19 8 0 2.037429 0.000323 0.407489 20 6 0 1.489795 1.138384 -0.197407 21 8 0 1.875409 2.242873 0.079427 22 6 0 1.483077 -1.138620 -0.188705 23 8 0 1.876615 -2.242387 0.079477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514353 0.000000 3 C 2.510240 1.391278 0.000000 4 C 2.914326 2.403170 1.403401 0.000000 5 C 2.560646 2.734817 2.402722 1.391601 0.000000 6 C 1.558551 2.560071 2.910330 2.507510 1.514315 7 H 3.483530 2.153823 1.087646 2.159154 3.379410 8 H 2.219398 1.087506 2.148125 3.386895 3.813367 9 H 1.093600 2.158970 3.393040 3.850025 3.332103 10 H 1.097881 2.107894 2.956402 3.459799 3.275053 11 H 4.000985 3.379599 2.159433 1.087714 2.154553 12 H 3.540627 3.813564 3.387050 2.148757 1.087428 13 H 2.182369 3.261125 3.438047 2.939958 2.105443 14 H 2.210374 3.342653 3.855293 3.395353 2.160129 15 C 3.284418 3.013367 3.110928 2.773579 2.283694 16 C 2.938992 2.296170 2.780343 3.109491 3.008916 17 H 4.150017 3.721828 3.428211 2.821736 2.543983 18 H 3.614988 2.554396 2.825944 3.422799 3.714722 19 O 3.330040 3.724324 4.564127 4.562487 3.720245 20 C 3.029083 2.927506 3.881291 4.270895 3.841919 21 O 3.528756 3.402819 4.549449 5.193694 4.879666 22 C 3.557349 3.841776 4.269210 3.874449 2.914648 23 O 4.408200 4.884857 5.197715 4.550173 3.400172 6 7 8 9 10 6 C 0.000000 7 H 3.996698 0.000000 8 H 3.541296 2.476463 0.000000 9 H 2.210557 4.298330 2.503102 0.000000 10 H 2.182578 3.808894 2.573114 1.743025 0.000000 11 H 3.481155 2.479335 4.271448 4.931709 4.496331 12 H 2.219020 4.272285 4.885129 4.215065 4.222850 13 H 1.097998 4.471753 4.210215 2.911899 2.282794 14 H 1.093806 4.937866 4.228234 2.367629 2.900186 15 C 2.938135 3.833262 3.742673 3.481617 4.348348 16 C 3.292494 3.352077 2.681637 2.975372 3.967917 17 H 3.614277 3.984777 4.478926 4.491306 5.155760 18 H 4.154494 3.036010 2.640128 3.725813 4.524317 19 O 3.338924 5.403570 4.147070 2.777645 4.347457 20 C 3.573573 4.547012 3.076172 2.520945 4.027511 21 O 4.415619 5.095233 3.171187 2.796931 4.342577 22 C 3.025258 5.128388 4.533545 3.414358 4.619987 23 O 3.535116 6.092736 5.655661 4.286992 5.396540 11 12 13 14 15 11 H 0.000000 12 H 2.478126 0.000000 13 H 3.793080 2.576080 0.000000 14 H 4.299948 2.499746 1.744558 0.000000 15 C 3.343694 2.667296 3.964878 2.991463 0.000000 16 C 3.828153 3.735835 4.351843 3.507089 1.397982 17 H 3.029039 2.625381 4.519597 3.738641 1.080196 18 H 3.974834 4.469775 5.152226 4.513713 2.216933 19 O 5.400341 4.141292 4.363785 2.806016 2.331559 20 C 5.126258 4.530828 4.637830 3.449438 2.317848 21 O 6.086230 5.649236 5.405416 4.313117 3.494814 22 C 4.540154 3.061380 4.029633 2.533605 1.479980 23 O 5.095242 3.165741 4.359743 2.814380 2.437832 16 17 18 19 20 16 C 0.000000 17 H 2.215771 0.000000 18 H 1.080075 2.679245 0.000000 19 O 2.331053 3.304605 3.305536 0.000000 20 C 1.479128 3.318017 2.216867 1.400352 0.000000 21 O 2.437272 4.465512 2.815824 2.272203 1.202178 22 C 2.317807 2.217940 3.320519 1.399979 2.277030 23 O 3.494304 2.814647 4.465929 2.272268 3.414075 21 22 23 21 O 0.000000 22 C 3.414720 0.000000 23 O 4.485261 1.202122 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 1.029073 -0.777139 1.444714 2 6 0 1.413018 -1.368276 0.104412 3 6 0 2.334713 -0.703221 -0.697983 4 6 0 2.332128 0.700168 -0.703055 5 6 0 1.408411 1.366526 0.096488 6 6 0 1.038033 0.781386 1.443181 7 1 0 2.873790 -1.242815 -1.473358 8 1 0 1.288516 -2.443790 0.002254 9 1 0 0.068517 -1.176000 1.782655 10 1 0 1.767635 -1.142945 2.170009 11 1 0 2.868010 1.236495 -1.482994 12 1 0 1.281349 2.441320 -0.009219 13 1 0 1.794582 1.139632 2.153739 14 1 0 0.087706 1.191509 1.796860 15 6 0 -0.411237 0.699200 -1.111325 16 6 0 -0.414290 -0.698776 -1.114238 17 1 0 -0.125668 1.339949 -1.932735 18 1 0 -0.125439 -1.339295 -1.934521 19 8 0 -2.037831 -0.000247 0.405624 20 6 0 -1.489659 -1.138345 -0.198716 21 8 0 -1.875391 -2.242829 0.077980 22 6 0 -1.483127 1.138660 -0.190310 23 8 0 -1.876950 2.242432 0.077434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961524 0.8577965 0.6606120 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 814.2072199292 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= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003805 0.000879 -0.003312 Ang= -0.59 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) = -612.679288250 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000094141 0.000026281 -0.000034493 2 6 0.000104114 -0.000112618 -0.000051393 3 6 -0.000025852 0.000012252 0.000010445 4 6 -0.000013287 0.000014929 -0.000012033 5 6 0.000038881 0.000054332 -0.000231565 6 6 0.000031765 0.000017516 0.000192290 7 1 -0.000023083 0.000031372 -0.000015772 8 1 0.000060458 -0.000040231 -0.000007260 9 1 -0.000103221 -0.000057142 0.000107234 10 1 -0.000080130 -0.000084282 0.000020873 11 1 -0.000019245 0.000011087 0.000016561 12 1 -0.000061418 -0.000027266 -0.000029200 13 1 0.000131943 0.000078811 0.000123112 14 1 -0.000159396 0.000128617 0.000016683 15 6 -0.000275957 -0.000024167 0.000216847 16 6 0.000435757 0.000024184 -0.000260936 17 1 0.000062159 -0.000085356 0.000102044 18 1 -0.000051668 -0.000087098 -0.000083412 19 8 -0.000154643 -0.000131366 -0.000084059 20 6 -0.001315556 0.000169247 0.001368391 21 8 0.000549577 0.000038067 -0.000547388 22 6 0.001279440 0.000072773 -0.001222735 23 8 -0.000504780 -0.000029941 0.000405765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368391 RMS 0.000351608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410122 RMS 0.000108198 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02004 0.00129 0.00494 0.01106 0.01290 Eigenvalues --- 0.01964 0.02163 0.02188 0.02251 0.02640 Eigenvalues --- 0.03220 0.03605 0.03631 0.03964 0.04105 Eigenvalues --- 0.04367 0.04592 0.04790 0.05017 0.05225 Eigenvalues --- 0.06781 0.07033 0.07311 0.07414 0.08110 Eigenvalues --- 0.08498 0.08634 0.09295 0.09778 0.10612 Eigenvalues --- 0.11623 0.12920 0.12943 0.14599 0.15600 Eigenvalues --- 0.15607 0.20122 0.22277 0.24833 0.24998 Eigenvalues --- 0.25048 0.28573 0.30504 0.32439 0.33240 Eigenvalues --- 0.33913 0.33916 0.34408 0.34444 0.35080 Eigenvalues --- 0.35081 0.35108 0.35109 0.35669 0.35980 Eigenvalues --- 0.35981 0.41027 0.41616 0.44332 0.44402 Eigenvalues --- 0.47323 1.03753 1.03792 Eigenvectors required to have negative eigenvalues: R7 R14 D38 D19 D44 1 -0.61353 -0.57046 0.13767 -0.13431 -0.13006 D1 D67 D7 D20 D45 1 0.12879 0.11809 0.11518 -0.11502 -0.11445 RFO step: Lambda0=2.327370674D-08 Lambda=-4.59062375D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279981 RMS(Int)= 0.00001186 Iteration 2 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86171 0.00005 0.00000 0.00002 0.00002 2.86174 R2 2.94524 -0.00017 0.00000 -0.00027 -0.00027 2.94497 R3 2.06660 -0.00008 0.00000 -0.00010 -0.00010 2.06651 R4 2.07469 0.00004 0.00000 0.00012 0.00012 2.07481 R5 2.62914 -0.00002 0.00000 0.00007 0.00007 2.62920 R6 2.05509 -0.00003 0.00000 -0.00006 -0.00006 2.05503 R7 4.33913 -0.00005 0.00000 -0.00320 -0.00320 4.33593 R8 2.65204 -0.00007 0.00000 -0.00004 -0.00004 2.65200 R9 2.05535 0.00004 0.00000 0.00007 0.00007 2.05542 R10 2.62975 0.00000 0.00000 -0.00006 -0.00006 2.62969 R11 2.05548 -0.00001 0.00000 -0.00001 -0.00001 2.05547 R12 2.86164 0.00032 0.00000 0.00059 0.00059 2.86224 R13 2.05494 0.00002 0.00000 0.00005 0.00005 2.05499 R14 4.31556 0.00011 0.00000 0.00414 0.00414 4.31969 R15 2.07492 -0.00004 0.00000 -0.00011 -0.00011 2.07481 R16 2.06699 -0.00018 0.00000 -0.00045 -0.00045 2.06654 R17 2.64180 0.00004 0.00000 0.00002 0.00002 2.64182 R18 2.04127 -0.00004 0.00000 -0.00008 -0.00008 2.04119 R19 2.79676 -0.00009 0.00000 -0.00030 -0.00030 2.79645 R20 2.04105 0.00003 0.00000 0.00005 0.00005 2.04110 R21 2.79515 -0.00005 0.00000 -0.00003 -0.00003 2.79512 R22 2.64628 0.00004 0.00000 0.00019 0.00020 2.64648 R23 2.64558 -0.00007 0.00000 -0.00016 -0.00016 2.64542 R24 2.27179 0.00008 0.00000 -0.00005 -0.00005 2.27174 R25 2.27168 -0.00005 0.00000 0.00002 0.00002 2.27170 A1 1.96928 0.00001 0.00000 0.00025 0.00024 1.96952 A2 1.93245 0.00007 0.00000 0.00088 0.00088 1.93334 A3 1.85884 0.00003 0.00000 -0.00051 -0.00051 1.85833 A4 1.94988 -0.00006 0.00000 -0.00062 -0.00061 1.94927 A5 1.90707 -0.00004 0.00000 -0.00045 -0.00045 1.90662 A6 1.83921 0.00000 0.00000 0.00044 0.00044 1.83965 A7 2.08497 0.00003 0.00000 -0.00098 -0.00098 2.08399 A8 2.02658 -0.00002 0.00000 -0.00004 -0.00004 2.02654 A9 1.72556 0.00009 0.00000 0.00255 0.00255 1.72811 A10 2.08796 -0.00002 0.00000 0.00025 0.00025 2.08820 A11 1.65263 -0.00003 0.00000 0.00034 0.00034 1.65297 A12 1.71873 -0.00002 0.00000 -0.00109 -0.00109 1.71763 A13 2.07017 0.00000 0.00000 -0.00038 -0.00038 2.06979 A14 2.09711 -0.00001 0.00000 0.00019 0.00019 2.09730 A15 2.08799 0.00001 0.00000 0.00024 0.00024 2.08823 A16 2.06916 -0.00001 0.00000 0.00019 0.00018 2.06934 A17 2.08835 0.00000 0.00000 -0.00007 -0.00007 2.08828 A18 2.09774 0.00002 0.00000 -0.00011 -0.00010 2.09763 A19 2.08091 -0.00003 0.00000 0.00074 0.00074 2.08165 A20 2.08862 -0.00001 0.00000 -0.00058 -0.00058 2.08804 A21 1.65600 0.00000 0.00000 -0.00003 -0.00002 1.65598 A22 2.02616 0.00002 0.00000 0.00027 0.00027 2.02642 A23 1.73407 0.00008 0.00000 -0.00158 -0.00159 1.73248 A24 1.71560 -0.00002 0.00000 0.00061 0.00061 1.71622 A25 1.96999 -0.00004 0.00000 -0.00036 -0.00037 1.96962 A26 1.90667 -0.00005 0.00000 -0.00023 -0.00023 1.90644 A27 1.94941 -0.00005 0.00000 -0.00038 -0.00038 1.94903 A28 1.85554 0.00011 0.00000 0.00175 0.00175 1.85729 A29 1.93390 0.00008 0.00000 0.00001 0.00001 1.93391 A30 1.84113 -0.00005 0.00000 -0.00070 -0.00070 1.84043 A31 1.87031 -0.00012 0.00000 -0.00132 -0.00132 1.86899 A32 1.58899 0.00003 0.00000 -0.00011 -0.00011 1.58888 A33 1.73269 0.00016 0.00000 0.00194 0.00194 1.73463 A34 2.20454 0.00009 0.00000 0.00081 0.00081 2.20536 A35 1.87198 0.00000 0.00000 -0.00004 -0.00004 1.87194 A36 2.08123 -0.00013 0.00000 -0.00099 -0.00099 2.08024 A37 1.86369 0.00008 0.00000 0.00113 0.00113 1.86482 A38 1.58813 0.00000 0.00000 0.00021 0.00021 1.58834 A39 1.73496 -0.00017 0.00000 -0.00273 -0.00274 1.73222 A40 2.20685 -0.00009 0.00000 -0.00065 -0.00065 2.20620 A41 1.87285 0.00004 0.00000 0.00014 0.00015 1.87300 A42 2.08091 0.00008 0.00000 0.00114 0.00113 2.08205 A43 1.89901 0.00009 0.00000 0.00010 0.00012 1.89914 A44 1.88619 -0.00010 0.00000 -0.00026 -0.00028 1.88591 A45 2.27676 0.00007 0.00000 0.00035 0.00030 2.27706 A46 2.11969 0.00004 0.00000 0.00041 0.00036 2.12005 A47 1.88631 -0.00004 0.00000 -0.00011 -0.00013 1.88619 A48 2.27644 -0.00009 0.00000 -0.00025 -0.00028 2.27615 A49 2.12040 0.00013 0.00000 0.00024 0.00021 2.12061 D1 0.57550 0.00005 0.00000 0.00609 0.00609 0.58159 D2 -2.99533 0.00001 0.00000 0.00429 0.00430 -2.99104 D3 -1.17947 0.00003 0.00000 0.00441 0.00441 -1.17506 D4 2.77558 0.00003 0.00000 0.00617 0.00617 2.78174 D5 -0.79525 0.00000 0.00000 0.00437 0.00437 -0.79089 D6 1.02060 0.00001 0.00000 0.00448 0.00448 1.02509 D7 -1.51675 0.00008 0.00000 0.00684 0.00684 -1.50991 D8 1.19560 0.00004 0.00000 0.00504 0.00504 1.20065 D9 3.01146 0.00006 0.00000 0.00516 0.00516 3.01662 D10 0.01504 0.00000 0.00000 -0.00728 -0.00728 0.00776 D11 -2.04526 -0.00008 0.00000 -0.00909 -0.00909 -2.05435 D12 2.20786 0.00004 0.00000 -0.00786 -0.00786 2.19999 D13 -2.17565 -0.00005 0.00000 -0.00817 -0.00817 -2.18382 D14 2.04723 -0.00013 0.00000 -0.00997 -0.00997 2.03726 D15 0.01717 -0.00001 0.00000 -0.00875 -0.00875 0.00842 D16 2.07930 0.00001 0.00000 -0.00807 -0.00807 2.07123 D17 0.01900 -0.00007 0.00000 -0.00987 -0.00987 0.00912 D18 -2.01107 0.00005 0.00000 -0.00865 -0.00865 -2.01972 D19 -0.61767 -0.00006 0.00000 -0.00152 -0.00152 -0.61919 D20 2.77641 -0.00006 0.00000 -0.00179 -0.00179 2.77462 D21 2.96832 -0.00002 0.00000 0.00043 0.00043 2.96875 D22 0.07921 -0.00003 0.00000 0.00016 0.00016 0.07937 D23 1.17900 0.00003 0.00000 0.00145 0.00145 1.18045 D24 -1.71011 0.00003 0.00000 0.00118 0.00118 -1.70893 D25 1.09160 0.00001 0.00000 -0.00076 -0.00076 1.09084 D26 -2.94466 -0.00006 0.00000 -0.00108 -0.00108 -2.94574 D27 -0.85272 0.00000 0.00000 -0.00019 -0.00019 -0.85291 D28 -1.01697 -0.00003 0.00000 -0.00032 -0.00032 -1.01729 D29 1.22995 -0.00010 0.00000 -0.00063 -0.00063 1.22931 D30 -2.96129 -0.00003 0.00000 0.00025 0.00025 -2.96104 D31 -3.12734 0.00001 0.00000 -0.00044 -0.00044 -3.12779 D32 -0.88043 -0.00007 0.00000 -0.00076 -0.00076 -0.88119 D33 1.21152 0.00000 0.00000 0.00013 0.00012 1.21164 D34 0.00144 -0.00002 0.00000 -0.00122 -0.00122 0.00022 D35 -2.88899 -0.00002 0.00000 -0.00125 -0.00125 -2.89024 D36 2.89190 -0.00001 0.00000 -0.00095 -0.00095 2.89094 D37 0.00146 -0.00002 0.00000 -0.00099 -0.00099 0.00048 D38 0.62296 0.00004 0.00000 -0.00034 -0.00034 0.62262 D39 -2.97261 -0.00001 0.00000 0.00078 0.00078 -2.97183 D40 -1.18477 -0.00004 0.00000 0.00136 0.00136 -1.18341 D41 -2.77118 0.00004 0.00000 -0.00030 -0.00030 -2.77148 D42 -0.08356 -0.00001 0.00000 0.00082 0.00082 -0.08274 D43 1.70427 -0.00004 0.00000 0.00140 0.00140 1.70567 D44 -0.59867 -0.00004 0.00000 0.00498 0.00498 -0.59369 D45 1.49134 -0.00005 0.00000 0.00563 0.00563 1.49697 D46 -2.79982 -0.00001 0.00000 0.00576 0.00576 -2.79406 D47 2.98109 0.00002 0.00000 0.00412 0.00412 2.98521 D48 -1.21208 0.00000 0.00000 0.00477 0.00477 -1.20731 D49 0.77994 0.00005 0.00000 0.00490 0.00490 0.78484 D50 1.16432 0.00000 0.00000 0.00420 0.00420 1.16852 D51 -3.02886 -0.00002 0.00000 0.00485 0.00485 -3.02401 D52 -1.03684 0.00003 0.00000 0.00498 0.00498 -1.03185 D53 1.01327 0.00001 0.00000 -0.00018 -0.00018 1.01309 D54 -1.23328 -0.00006 0.00000 -0.00065 -0.00065 -1.23393 D55 2.95772 0.00004 0.00000 0.00016 0.00016 2.95788 D56 -1.09356 0.00003 0.00000 -0.00062 -0.00062 -1.09418 D57 2.94308 -0.00004 0.00000 -0.00110 -0.00110 2.94199 D58 0.85090 0.00006 0.00000 -0.00029 -0.00029 0.85061 D59 3.12449 -0.00001 0.00000 -0.00066 -0.00066 3.12383 D60 0.87795 -0.00008 0.00000 -0.00114 -0.00114 0.87681 D61 -1.21424 0.00002 0.00000 -0.00033 -0.00033 -1.21457 D62 0.00250 0.00001 0.00000 -0.00003 -0.00003 0.00248 D63 -1.81601 -0.00002 0.00000 -0.00093 -0.00093 -1.81694 D64 1.84955 -0.00013 0.00000 -0.00257 -0.00257 1.84698 D65 1.82656 -0.00001 0.00000 -0.00087 -0.00087 1.82569 D66 0.00804 -0.00003 0.00000 -0.00177 -0.00177 0.00627 D67 -2.60958 -0.00015 0.00000 -0.00342 -0.00342 -2.61300 D68 -1.84436 -0.00013 0.00000 -0.00165 -0.00165 -1.84601 D69 2.62031 -0.00015 0.00000 -0.00256 -0.00255 2.61775 D70 0.00269 -0.00027 0.00000 -0.00420 -0.00420 -0.00151 D71 -1.87194 0.00029 0.00000 0.00493 0.00493 -1.86701 D72 1.26020 -0.00021 0.00000 -0.00921 -0.00921 1.25099 D73 0.07119 0.00022 0.00000 0.00425 0.00425 0.07544 D74 -3.07986 -0.00027 0.00000 -0.00989 -0.00989 -3.08974 D75 2.72763 0.00019 0.00000 0.00415 0.00415 2.73179 D76 -0.42342 -0.00031 0.00000 -0.00999 -0.00998 -0.43340 D77 1.86142 0.00026 0.00000 0.00298 0.00298 1.86440 D78 -1.24441 -0.00029 0.00000 -0.01355 -0.01355 -1.25795 D79 -0.07567 0.00022 0.00000 0.00279 0.00279 -0.07288 D80 3.10169 -0.00032 0.00000 -0.01374 -0.01374 3.08796 D81 -2.73791 0.00018 0.00000 0.00189 0.00189 -2.73602 D82 0.43945 -0.00036 0.00000 -0.01464 -0.01464 0.42481 D83 0.12147 -0.00008 0.00000 -0.00009 -0.00009 0.12138 D84 -3.05203 0.00041 0.00000 0.01465 0.01465 -3.03738 D85 -0.11981 -0.00009 0.00000 -0.00251 -0.00252 -0.12232 D86 3.03023 0.00035 0.00000 0.01011 0.01011 3.04034 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.013371 0.001800 NO RMS Displacement 0.002800 0.001200 NO Predicted change in Energy=-2.300171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032612 0.777436 1.444856 2 6 0 -1.411635 1.368352 0.103044 3 6 0 -2.333415 0.704139 -0.700013 4 6 0 -2.332585 -0.699234 -0.703753 5 6 0 -1.409801 -1.366198 0.096307 6 6 0 -1.037481 -0.780965 1.442778 7 1 0 -2.871034 1.243918 -1.476321 8 1 0 -1.285457 2.443626 0.000760 9 1 0 -0.074854 1.178053 1.788444 10 1 0 -1.776329 1.140621 2.166286 11 1 0 -2.869194 -1.235563 -1.483181 12 1 0 -1.284145 -2.441175 -0.009476 13 1 0 -1.790050 -1.141203 2.156460 14 1 0 -0.085062 -1.188244 1.793368 15 6 0 0.412731 -0.699213 -1.111486 16 6 0 0.414943 0.698778 -1.113465 17 1 0 0.127581 -1.340265 -1.932750 18 1 0 0.126866 1.339119 -1.934194 19 8 0 2.036315 -0.000025 0.408334 20 6 0 1.487012 1.138599 -0.194225 21 8 0 1.879595 2.242447 0.075153 22 6 0 1.485664 -1.138545 -0.191884 23 8 0 1.874220 -2.242855 0.081323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514365 0.000000 3 C 2.509566 1.391315 0.000000 4 C 2.913246 2.402911 1.403379 0.000000 5 C 2.560473 2.734559 2.402807 1.391570 0.000000 6 C 1.558409 2.560164 2.911448 2.508300 1.514630 7 H 3.482912 2.154002 1.087681 2.159312 3.379507 8 H 2.219355 1.087473 2.148281 3.386796 3.813050 9 H 1.093548 2.159576 3.393833 3.851311 3.334459 10 H 1.097943 2.107565 2.952377 3.454216 3.271589 11 H 3.999825 3.379491 2.159365 1.087707 2.154456 12 H 3.540876 3.813320 3.386858 2.148395 1.087454 13 H 2.182032 3.264595 3.443830 2.944570 2.106998 14 H 2.209798 3.339636 3.853978 3.395011 2.160235 15 C 3.287004 3.013008 3.111274 2.775429 2.285882 16 C 2.940513 2.294474 2.779288 3.109857 3.009545 17 H 4.151978 3.721592 3.428663 2.823786 2.545837 18 H 3.616333 2.553072 2.824781 3.423123 3.715242 19 O 3.331237 3.722098 4.562764 4.562117 3.720148 20 C 3.027464 2.922894 3.878175 4.269259 3.840565 21 O 3.536000 3.405439 4.551563 5.196406 4.882918 22 C 3.562529 3.842636 4.270719 3.877373 2.918663 23 O 4.408066 4.882430 5.196099 4.549320 3.399050 6 7 8 9 10 6 C 0.000000 7 H 3.997900 0.000000 8 H 3.541030 2.476918 0.000000 9 H 2.209951 4.299029 2.502608 0.000000 10 H 2.182167 3.804949 2.574545 1.743325 0.000000 11 H 3.481820 2.479491 4.271620 4.933296 4.489902 12 H 2.219501 4.271974 4.884812 4.218259 4.219650 13 H 1.097940 4.478217 4.213390 2.907968 2.281886 14 H 1.093568 4.936387 4.224319 2.366324 2.902251 15 C 2.938378 3.833011 3.741439 3.488762 4.349800 16 C 3.291437 3.350595 2.679058 2.981725 3.969089 17 H 3.614467 3.984723 4.478054 4.497798 5.155750 18 H 4.153842 3.034158 2.637923 3.731577 4.524985 19 O 3.335890 5.401980 4.143877 2.783812 4.350600 20 C 3.568974 4.543944 3.070456 2.524274 4.027582 21 O 4.418229 5.096332 3.172311 2.808589 4.353462 22 C 3.027581 5.129008 4.533009 3.423966 4.625598 23 O 3.531103 6.091081 5.652712 4.291359 5.396433 11 12 13 14 15 11 H 0.000000 12 H 2.477436 0.000000 13 H 3.797426 2.576266 0.000000 14 H 4.299931 2.501576 1.743855 0.000000 15 C 3.346171 2.669878 3.965737 2.987495 0.000000 16 C 3.829350 3.736977 4.352003 3.501504 1.397993 17 H 3.032117 2.627538 4.520903 3.735275 1.080154 18 H 3.976025 4.470583 5.153641 4.508569 2.216611 19 O 5.400778 4.142370 4.358818 2.798289 2.331253 20 C 5.125875 4.530808 4.632748 3.440369 2.317973 21 O 6.089003 5.652674 5.408069 4.310659 3.494734 22 C 4.543308 3.066261 4.030512 2.531970 1.479819 23 O 5.095320 3.165887 4.352781 2.807505 2.437534 16 17 18 19 20 16 C 0.000000 17 H 2.216190 0.000000 18 H 1.080102 2.679384 0.000000 19 O 2.330889 3.304569 3.305562 0.000000 20 C 1.479114 3.318929 2.217589 1.400455 0.000000 21 O 2.437403 4.465092 2.815233 2.272499 1.202151 22 C 2.317651 2.217136 3.319758 1.399895 2.277145 23 O 3.494311 2.814588 4.466105 2.272333 3.414687 21 22 23 21 O 0.000000 22 C 3.414322 0.000000 23 O 4.485309 1.202131 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 1.031490 -0.776220 1.445979 2 6 0 1.410854 -1.368798 0.104997 3 6 0 2.333353 -0.705932 -0.698347 4 6 0 2.333234 0.697436 -0.703627 5 6 0 1.410406 1.365743 0.095261 6 6 0 1.037148 0.782175 1.442195 7 1 0 2.871069 -1.246834 -1.473807 8 1 0 1.284182 -2.444121 0.003831 9 1 0 0.073366 -1.175976 1.789548 10 1 0 1.774679 -1.138989 2.168162 11 1 0 2.870486 1.232639 -1.483386 12 1 0 1.285344 2.440666 -0.011761 13 1 0 1.789558 1.142815 2.155840 14 1 0 0.084768 1.190319 1.791882 15 6 0 -0.411887 0.698354 -1.112671 16 6 0 -0.414804 -0.699637 -1.113118 17 1 0 -0.126021 1.338361 -1.934501 18 1 0 -0.126660 -1.341023 -1.933007 19 8 0 -2.036548 0.001653 0.407139 20 6 0 -1.487534 -1.137908 -0.193908 21 8 0 -1.880803 -2.241262 0.076492 22 6 0 -1.485036 1.139236 -0.194064 23 8 0 -1.873164 2.244041 0.077747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960279 0.8576601 0.6605847 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 814.1819067500 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\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000366 -0.000112 0.000419 Ang= 0.07 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) = -612.679309078 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000030603 -0.000005271 0.000006398 2 6 0.000054508 -0.000032578 -0.000070752 3 6 -0.000000848 0.000010639 0.000003877 4 6 -0.000019585 -0.000020947 0.000002121 5 6 0.000005282 0.000022422 -0.000013126 6 6 0.000025665 -0.000007948 0.000009145 7 1 -0.000006636 0.000010663 -0.000006442 8 1 0.000013092 -0.000008668 -0.000013021 9 1 -0.000057272 -0.000000350 0.000077002 10 1 -0.000021849 -0.000034385 -0.000006403 11 1 -0.000001589 0.000004947 0.000002834 12 1 -0.000007027 -0.000006576 0.000009429 13 1 0.000029316 0.000019726 0.000017302 14 1 -0.000034746 0.000020306 0.000013098 15 6 0.000105179 0.000021290 -0.000077013 16 6 -0.000106247 0.000000734 0.000093374 17 1 -0.000000730 0.000026317 -0.000021555 18 1 0.000013196 0.000017416 0.000021882 19 8 -0.000059469 -0.000005407 -0.000005100 20 6 0.000236353 -0.000003938 -0.000268638 21 8 -0.000094473 0.000004995 0.000078821 22 6 -0.000183859 -0.000021562 0.000225067 23 8 0.000081136 -0.000011821 -0.000078301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268638 RMS 0.000067215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066220 RMS 0.000023043 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02002 0.00095 0.00375 0.01083 0.01278 Eigenvalues --- 0.02123 0.02164 0.02212 0.02250 0.02644 Eigenvalues --- 0.03220 0.03606 0.03632 0.04014 0.04176 Eigenvalues --- 0.04391 0.04743 0.04794 0.05102 0.05224 Eigenvalues --- 0.06781 0.07049 0.07312 0.07423 0.08111 Eigenvalues --- 0.08497 0.08634 0.09301 0.09799 0.10611 Eigenvalues --- 0.11626 0.12930 0.12935 0.14599 0.15601 Eigenvalues --- 0.15607 0.20113 0.22276 0.24835 0.25004 Eigenvalues --- 0.25045 0.28573 0.30519 0.32439 0.33240 Eigenvalues --- 0.33913 0.33916 0.34408 0.34448 0.35080 Eigenvalues --- 0.35081 0.35108 0.35109 0.35673 0.35980 Eigenvalues --- 0.35981 0.41026 0.41614 0.44326 0.44400 Eigenvalues --- 0.47323 1.03754 1.03792 Eigenvectors required to have negative eigenvalues: R7 R14 D38 D19 D1 1 -0.61225 -0.57386 0.13754 -0.13371 0.12939 D44 D67 D7 D20 D69 1 -0.12874 0.11758 0.11506 -0.11460 -0.11432 RFO step: Lambda0=4.733913560D-08 Lambda=-6.99739583D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00513214 RMS(Int)= 0.00002176 Iteration 2 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86174 0.00006 0.00000 0.00046 0.00046 2.86220 R2 2.94497 -0.00003 0.00000 -0.00001 -0.00001 2.94496 R3 2.06651 -0.00002 0.00000 -0.00003 -0.00003 2.06648 R4 2.07481 0.00000 0.00000 -0.00005 -0.00005 2.07476 R5 2.62920 -0.00001 0.00000 0.00031 0.00031 2.62952 R6 2.05503 -0.00001 0.00000 -0.00004 -0.00004 2.05499 R7 4.33593 -0.00001 0.00000 -0.01201 -0.01201 4.32391 R8 2.65200 -0.00001 0.00000 0.00027 0.00027 2.65227 R9 2.05542 0.00001 0.00000 0.00006 0.00006 2.05548 R10 2.62969 0.00000 0.00000 -0.00064 -0.00063 2.62905 R11 2.05547 0.00000 0.00000 -0.00002 -0.00002 2.05545 R12 2.86224 0.00004 0.00000 -0.00025 -0.00025 2.86198 R13 2.05499 0.00000 0.00000 0.00002 0.00002 2.05501 R14 4.31969 0.00003 0.00000 0.01637 0.01637 4.33606 R15 2.07481 -0.00002 0.00000 -0.00008 -0.00008 2.07472 R16 2.06654 -0.00003 0.00000 -0.00018 -0.00018 2.06636 R17 2.64182 0.00000 0.00000 -0.00037 -0.00036 2.64146 R18 2.04119 0.00000 0.00000 -0.00003 -0.00003 2.04117 R19 2.79645 -0.00001 0.00000 -0.00094 -0.00094 2.79551 R20 2.04110 -0.00001 0.00000 -0.00001 -0.00001 2.04109 R21 2.79512 -0.00004 0.00000 0.00059 0.00059 2.79571 R22 2.64648 0.00000 0.00000 -0.00039 -0.00039 2.64609 R23 2.64542 -0.00002 0.00000 0.00046 0.00046 2.64587 R24 2.27174 -0.00001 0.00000 -0.00014 -0.00014 2.27160 R25 2.27170 0.00002 0.00000 0.00011 0.00011 2.27181 A1 1.96952 0.00000 0.00000 0.00026 0.00022 1.96974 A2 1.93334 0.00003 0.00000 0.00192 0.00193 1.93526 A3 1.85833 0.00001 0.00000 -0.00168 -0.00167 1.85666 A4 1.94927 -0.00002 0.00000 -0.00009 -0.00008 1.94919 A5 1.90662 -0.00001 0.00000 -0.00093 -0.00092 1.90570 A6 1.83965 -0.00001 0.00000 0.00039 0.00038 1.84003 A7 2.08399 -0.00001 0.00000 -0.00251 -0.00253 2.08146 A8 2.02654 0.00000 0.00000 0.00017 0.00018 2.02672 A9 1.72811 0.00004 0.00000 0.00610 0.00610 1.73421 A10 2.08820 0.00000 0.00000 0.00007 0.00007 2.08827 A11 1.65297 -0.00001 0.00000 0.00150 0.00151 1.65449 A12 1.71763 -0.00001 0.00000 -0.00237 -0.00237 1.71526 A13 2.06979 0.00000 0.00000 -0.00045 -0.00046 2.06933 A14 2.09730 0.00000 0.00000 0.00034 0.00034 2.09764 A15 2.08823 0.00001 0.00000 0.00015 0.00015 2.08839 A16 2.06934 0.00000 0.00000 0.00040 0.00039 2.06973 A17 2.08828 0.00000 0.00000 -0.00010 -0.00010 2.08819 A18 2.09763 0.00001 0.00000 -0.00030 -0.00029 2.09734 A19 2.08165 0.00000 0.00000 0.00223 0.00221 2.08385 A20 2.08804 -0.00001 0.00000 -0.00003 -0.00003 2.08801 A21 1.65598 -0.00002 0.00000 -0.00175 -0.00174 1.65424 A22 2.02642 0.00000 0.00000 0.00005 0.00005 2.02648 A23 1.73248 0.00003 0.00000 -0.00491 -0.00491 1.72757 A24 1.71622 0.00000 0.00000 0.00155 0.00155 1.71777 A25 1.96962 -0.00001 0.00000 -0.00023 -0.00027 1.96936 A26 1.90644 -0.00001 0.00000 -0.00041 -0.00040 1.90604 A27 1.94903 -0.00001 0.00000 0.00028 0.00029 1.94932 A28 1.85729 0.00001 0.00000 0.00140 0.00141 1.85869 A29 1.93391 0.00003 0.00000 -0.00001 0.00000 1.93391 A30 1.84043 -0.00001 0.00000 -0.00104 -0.00105 1.83938 A31 1.86899 0.00000 0.00000 -0.00334 -0.00334 1.86565 A32 1.58888 0.00001 0.00000 -0.00038 -0.00038 1.58851 A33 1.73463 -0.00003 0.00000 -0.00114 -0.00114 1.73349 A34 2.20536 -0.00002 0.00000 0.00046 0.00045 2.20581 A35 1.87194 0.00002 0.00000 0.00062 0.00061 1.87256 A36 2.08024 0.00001 0.00000 0.00151 0.00151 2.08175 A37 1.86482 -0.00001 0.00000 0.00312 0.00312 1.86794 A38 1.58834 0.00000 0.00000 0.00010 0.00010 1.58844 A39 1.73222 0.00003 0.00000 -0.00032 -0.00032 1.73190 A40 2.20620 0.00002 0.00000 -0.00021 -0.00021 2.20600 A41 1.87300 0.00000 0.00000 -0.00038 -0.00038 1.87261 A42 2.08205 -0.00003 0.00000 -0.00098 -0.00099 2.08106 A43 1.89914 0.00002 0.00000 0.00006 0.00006 1.89920 A44 1.88591 -0.00001 0.00000 -0.00023 -0.00023 1.88568 A45 2.27706 -0.00002 0.00000 -0.00044 -0.00044 2.27662 A46 2.12005 0.00002 0.00000 0.00061 0.00061 2.12066 A47 1.88619 -0.00003 0.00000 -0.00025 -0.00025 1.88594 A48 2.27615 0.00001 0.00000 0.00050 0.00050 2.27665 A49 2.12061 0.00002 0.00000 -0.00019 -0.00019 2.12042 D1 0.58159 0.00003 0.00000 0.01287 0.01286 0.59446 D2 -2.99104 0.00001 0.00000 0.00744 0.00744 -2.98360 D3 -1.17506 0.00002 0.00000 0.00808 0.00809 -1.16697 D4 2.78174 0.00003 0.00000 0.01448 0.01448 2.79622 D5 -0.79089 0.00001 0.00000 0.00905 0.00905 -0.78183 D6 1.02509 0.00002 0.00000 0.00970 0.00970 1.03479 D7 -1.50991 0.00004 0.00000 0.01496 0.01496 -1.49495 D8 1.20065 0.00001 0.00000 0.00953 0.00953 1.21018 D9 3.01662 0.00002 0.00000 0.01018 0.01018 3.02680 D10 0.00776 -0.00002 0.00000 -0.01631 -0.01631 -0.00855 D11 -2.05435 -0.00002 0.00000 -0.01764 -0.01764 -2.07199 D12 2.19999 0.00001 0.00000 -0.01628 -0.01629 2.18370 D13 -2.18382 -0.00004 0.00000 -0.01902 -0.01902 -2.20283 D14 2.03726 -0.00004 0.00000 -0.02035 -0.02035 2.01691 D15 0.00842 -0.00002 0.00000 -0.01899 -0.01899 -0.01057 D16 2.07123 -0.00001 0.00000 -0.01887 -0.01888 2.05236 D17 0.00912 -0.00001 0.00000 -0.02021 -0.02021 -0.01108 D18 -2.01972 0.00001 0.00000 -0.01884 -0.01885 -2.03857 D19 -0.61919 -0.00002 0.00000 -0.00331 -0.00330 -0.62249 D20 2.77462 -0.00002 0.00000 -0.00347 -0.00346 2.77115 D21 2.96875 0.00000 0.00000 0.00232 0.00232 2.97107 D22 0.07937 0.00000 0.00000 0.00216 0.00216 0.08153 D23 1.18045 0.00003 0.00000 0.00417 0.00417 1.18462 D24 -1.70893 0.00002 0.00000 0.00401 0.00401 -1.70492 D25 1.09084 -0.00001 0.00000 -0.00164 -0.00165 1.08919 D26 -2.94574 0.00001 0.00000 -0.00100 -0.00100 -2.94674 D27 -0.85291 -0.00002 0.00000 -0.00202 -0.00202 -0.85493 D28 -1.01729 -0.00001 0.00000 -0.00057 -0.00057 -1.01786 D29 1.22931 0.00001 0.00000 0.00008 0.00008 1.22939 D30 -2.96104 -0.00001 0.00000 -0.00094 -0.00095 -2.96199 D31 -3.12779 0.00000 0.00000 -0.00053 -0.00054 -3.12832 D32 -0.88119 0.00002 0.00000 0.00011 0.00011 -0.88107 D33 1.21164 -0.00001 0.00000 -0.00091 -0.00091 1.21074 D34 0.00022 0.00000 0.00000 -0.00138 -0.00138 -0.00116 D35 -2.89024 0.00000 0.00000 -0.00135 -0.00135 -2.89160 D36 2.89094 0.00000 0.00000 -0.00119 -0.00119 2.88976 D37 0.00048 0.00000 0.00000 -0.00116 -0.00116 -0.00069 D38 0.62262 0.00002 0.00000 -0.00254 -0.00255 0.62007 D39 -2.97183 0.00000 0.00000 0.00299 0.00298 -2.96884 D40 -1.18341 0.00000 0.00000 0.00375 0.00375 -1.17966 D41 -2.77148 0.00002 0.00000 -0.00254 -0.00255 -2.77403 D42 -0.08274 0.00000 0.00000 0.00299 0.00299 -0.07975 D43 1.70567 -0.00001 0.00000 0.00375 0.00375 1.70942 D44 -0.59369 -0.00001 0.00000 0.01215 0.01215 -0.58153 D45 1.49697 -0.00001 0.00000 0.01243 0.01243 1.50940 D46 -2.79406 -0.00001 0.00000 0.01196 0.01197 -2.78209 D47 2.98521 0.00001 0.00000 0.00686 0.00685 2.99207 D48 -1.20731 0.00000 0.00000 0.00713 0.00713 -1.20018 D49 0.78484 0.00001 0.00000 0.00667 0.00667 0.79151 D50 1.16852 -0.00001 0.00000 0.00774 0.00773 1.17625 D51 -3.02401 -0.00002 0.00000 0.00801 0.00801 -3.01600 D52 -1.03185 -0.00001 0.00000 0.00755 0.00755 -1.02431 D53 1.01309 0.00001 0.00000 -0.00034 -0.00033 1.01276 D54 -1.23393 0.00002 0.00000 0.00023 0.00023 -1.23370 D55 2.95788 0.00002 0.00000 -0.00111 -0.00111 2.95677 D56 -1.09418 0.00001 0.00000 -0.00125 -0.00124 -1.09542 D57 2.94199 0.00002 0.00000 -0.00068 -0.00068 2.94130 D58 0.85061 0.00001 0.00000 -0.00202 -0.00201 0.84859 D59 3.12383 0.00000 0.00000 -0.00046 -0.00046 3.12337 D60 0.87681 0.00001 0.00000 0.00010 0.00010 0.87691 D61 -1.21457 0.00000 0.00000 -0.00123 -0.00123 -1.21580 D62 0.00248 0.00000 0.00000 0.00002 0.00003 0.00250 D63 -1.81694 0.00000 0.00000 -0.00262 -0.00262 -1.81956 D64 1.84698 0.00003 0.00000 0.00079 0.00079 1.84776 D65 1.82569 0.00000 0.00000 -0.00305 -0.00305 1.82264 D66 0.00627 0.00000 0.00000 -0.00570 -0.00570 0.00057 D67 -2.61300 0.00003 0.00000 -0.00229 -0.00229 -2.61529 D68 -1.84601 0.00003 0.00000 0.00242 0.00243 -1.84359 D69 2.61775 0.00003 0.00000 -0.00022 -0.00022 2.61753 D70 -0.00151 0.00006 0.00000 0.00319 0.00319 0.00167 D71 -1.86701 -0.00004 0.00000 0.00204 0.00204 -1.86497 D72 1.25099 0.00005 0.00000 0.00509 0.00510 1.25608 D73 0.07544 -0.00004 0.00000 -0.00187 -0.00187 0.07358 D74 -3.08974 0.00004 0.00000 0.00119 0.00119 -3.08856 D75 2.73179 -0.00003 0.00000 0.00279 0.00280 2.73458 D76 -0.43340 0.00005 0.00000 0.00585 0.00585 -0.42755 D77 1.86440 -0.00005 0.00000 -0.00034 -0.00034 1.86406 D78 -1.25795 0.00005 0.00000 0.00312 0.00311 -1.25484 D79 -0.07288 -0.00005 0.00000 -0.00349 -0.00349 -0.07636 D80 3.08796 0.00005 0.00000 -0.00004 -0.00004 3.08792 D81 -2.73602 -0.00004 0.00000 -0.00063 -0.00063 -2.73665 D82 0.42481 0.00006 0.00000 0.00282 0.00282 0.42763 D83 0.12138 0.00003 0.00000 0.00232 0.00232 0.12370 D84 -3.03738 -0.00006 0.00000 -0.00077 -0.00078 -3.03815 D85 -0.12232 0.00001 0.00000 -0.00036 -0.00036 -0.12268 D86 3.04034 -0.00007 0.00000 -0.00310 -0.00309 3.03725 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.024771 0.001800 NO RMS Displacement 0.005132 0.001200 NO Predicted change in Energy=-3.495476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036079 0.777348 1.445479 2 6 0 -1.406253 1.367492 0.100584 3 6 0 -2.330519 0.705243 -0.701525 4 6 0 -2.335194 -0.698272 -0.701525 5 6 0 -1.414802 -1.367037 0.099203 6 6 0 -1.034378 -0.781053 1.442930 7 1 0 -2.865694 1.245216 -1.479432 8 1 0 -1.276933 2.442286 -0.002602 9 1 0 -0.083889 1.181790 1.799846 10 1 0 -1.789437 1.136221 2.158976 11 1 0 -2.874540 -1.234468 -1.479136 12 1 0 -1.291790 -2.442384 -0.006063 13 1 0 -1.778900 -1.144254 2.163449 14 1 0 -0.077724 -1.184664 1.785845 15 6 0 0.414825 -0.699186 -1.113797 16 6 0 0.414373 0.698615 -1.113253 17 1 0 0.128195 -1.339681 -1.934960 18 1 0 0.126911 1.339705 -1.933607 19 8 0 2.035416 -0.000292 0.408690 20 6 0 1.486983 1.138369 -0.194112 21 8 0 1.877725 2.242433 0.076726 22 6 0 1.486124 -1.138854 -0.193253 23 8 0 1.876852 -2.242969 0.077904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514609 0.000000 3 C 2.508067 1.391481 0.000000 4 C 2.911147 2.402851 1.403523 0.000000 5 C 2.560133 2.734543 2.402925 1.391235 0.000000 6 C 1.558404 2.560553 2.913374 2.509514 1.514497 7 H 3.481594 2.154384 1.087714 2.159564 3.379504 8 H 2.219677 1.087453 2.148455 3.386963 3.813177 9 H 1.093534 2.161163 3.395777 3.854850 3.340664 10 H 1.097915 2.106489 2.942955 3.441756 3.263330 11 H 3.997589 3.379583 2.159425 1.087695 2.153965 12 H 3.541050 3.813087 3.386766 2.148089 1.087466 13 H 2.181701 3.271566 3.454418 2.952361 2.107916 14 H 2.209929 3.334456 3.851473 3.394076 2.160046 15 C 3.291682 3.010350 3.111158 2.780751 2.294544 16 C 2.942299 2.288117 2.775607 3.111420 3.013777 17 H 4.155083 3.718435 3.427587 2.828614 2.553313 18 H 3.617598 2.547411 2.821264 3.425396 3.719630 19 O 3.333728 3.716296 4.559797 4.563112 3.723947 20 C 3.030584 2.917218 3.875357 4.270803 3.844925 21 O 3.536978 3.398618 4.547301 5.196355 4.885644 22 C 3.566340 3.838484 4.269168 3.880068 2.924546 23 O 4.413360 4.880033 5.196290 4.553562 3.406273 6 7 8 9 10 6 C 0.000000 7 H 3.999961 0.000000 8 H 3.540948 2.477532 0.000000 9 H 2.209880 4.300713 2.502204 0.000000 10 H 2.181462 3.795817 2.576992 1.743544 0.000000 11 H 3.482851 2.479701 4.272122 4.937385 4.475878 12 H 2.219428 4.271579 4.884694 4.225514 4.212062 13 H 1.097896 4.490131 4.219837 2.900992 2.280505 14 H 1.093471 4.933470 4.217987 2.366503 2.907868 15 C 2.940025 3.830952 3.737064 3.503727 4.351843 16 C 3.289737 3.345400 2.671039 2.994640 3.969353 17 H 3.615768 3.981529 4.473441 4.511272 5.154389 18 H 4.152976 3.028347 2.629685 3.742733 4.523609 19 O 3.332098 5.397886 4.136061 2.797157 4.357140 20 C 3.566700 4.539743 3.062043 2.538778 4.033852 21 O 4.414558 5.090785 3.161977 2.818162 4.359765 22 C 3.026227 5.126048 4.527184 3.438426 4.630146 23 O 3.532103 6.089702 5.648403 4.305643 5.402913 11 12 13 14 15 11 H 0.000000 12 H 2.476712 0.000000 13 H 3.804864 2.574723 0.000000 14 H 4.299391 2.503347 1.743049 0.000000 15 C 3.352600 2.679245 3.968736 2.980976 0.000000 16 C 3.832445 3.742024 4.352401 3.491943 1.397801 17 H 3.038958 2.636846 4.524617 3.729721 1.080138 18 H 3.980154 4.475750 5.156359 4.499849 2.216317 19 O 5.403217 4.148028 4.351648 2.786513 2.330823 20 C 5.128795 4.536379 4.629736 3.430017 2.317747 21 O 6.090450 5.656871 5.403237 4.299984 3.494359 22 C 4.547311 3.074254 4.026718 2.522806 1.479321 23 O 5.100704 3.176021 4.349850 2.803112 2.437404 16 17 18 19 20 16 C 0.000000 17 H 2.216248 0.000000 18 H 1.080098 2.679387 0.000000 19 O 2.330785 3.305170 3.305199 0.000000 20 C 1.479424 3.319276 2.217246 1.400248 0.000000 21 O 2.437380 4.465342 2.814553 2.272637 1.202077 22 C 2.317615 2.217621 3.319570 1.400136 2.277223 23 O 3.494369 2.815199 4.465873 2.272480 3.414591 21 22 23 21 O 0.000000 22 C 3.414577 0.000000 23 O 4.485402 1.202192 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 1.036047 -0.776142 1.446114 2 6 0 1.406090 -1.367547 0.101738 3 6 0 2.330453 -0.706172 -0.700981 4 6 0 2.335370 0.697342 -0.702230 5 6 0 1.415110 1.366978 0.097921 6 6 0 1.034614 0.782257 1.442177 7 1 0 2.865518 -1.246930 -1.478418 8 1 0 1.276582 -2.442411 -0.000488 9 1 0 0.083794 -1.180104 1.800862 10 1 0 1.789358 -1.134510 2.159915 11 1 0 2.874792 1.232752 -1.480330 12 1 0 1.292282 2.442252 -0.008300 13 1 0 1.779214 1.145971 2.162357 14 1 0 0.078037 1.186338 1.784753 15 6 0 -0.414658 0.698362 -1.114446 16 6 0 -0.414447 -0.699438 -1.112656 17 1 0 -0.127935 1.338077 -1.936184 18 1 0 -0.127112 -1.341307 -1.932446 19 8 0 -2.035337 0.001104 0.408697 20 6 0 -1.487113 -1.138188 -0.193101 21 8 0 -1.878039 -2.241943 0.078727 22 6 0 -1.485862 1.139034 -0.194271 23 8 0 -1.876393 2.243458 0.075911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957502 0.8575243 0.6605801 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 814.1339026972 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\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000197 -0.000163 Ang= 0.03 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) = -612.679308152 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000031674 -0.000030429 -0.000005898 2 6 -0.000113817 0.000048475 -0.000015067 3 6 0.000012965 0.000036508 0.000052128 4 6 0.000052547 0.000007357 -0.000036945 5 6 0.000005332 -0.000020518 0.000091742 6 6 0.000000536 0.000028821 -0.000011406 7 1 0.000015167 -0.000014426 -0.000005772 8 1 -0.000028554 0.000007249 0.000015607 9 1 0.000064519 -0.000008565 -0.000111972 10 1 0.000020618 0.000035938 0.000024326 11 1 0.000009027 -0.000001215 -0.000010646 12 1 0.000033180 0.000003930 -0.000010419 13 1 -0.000054225 -0.000015124 -0.000027147 14 1 -0.000008582 -0.000036497 0.000018645 15 6 0.000061126 0.000019049 -0.000061684 16 6 -0.000036212 -0.000030239 -0.000006503 17 1 -0.000065385 -0.000023136 0.000061895 18 1 0.000046078 -0.000019238 -0.000049452 19 8 0.000073361 0.000112251 -0.000000793 20 6 -0.000106649 -0.000115955 0.000260103 21 8 0.000062901 0.000037363 -0.000015286 22 6 0.000026716 -0.000063906 -0.000206578 23 8 -0.000038974 0.000042305 0.000051123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260103 RMS 0.000060989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096279 RMS 0.000026516 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02005 0.00156 0.00398 0.01089 0.01280 Eigenvalues --- 0.02128 0.02167 0.02219 0.02251 0.02648 Eigenvalues --- 0.03220 0.03601 0.03636 0.04012 0.04181 Eigenvalues --- 0.04393 0.04750 0.04797 0.05120 0.05229 Eigenvalues --- 0.06788 0.07058 0.07322 0.07425 0.08109 Eigenvalues --- 0.08515 0.08641 0.09304 0.09809 0.10611 Eigenvalues --- 0.11633 0.12921 0.12965 0.14598 0.15601 Eigenvalues --- 0.15607 0.20114 0.22274 0.24835 0.25003 Eigenvalues --- 0.25046 0.28573 0.30537 0.32440 0.33240 Eigenvalues --- 0.33913 0.33916 0.34408 0.34455 0.35080 Eigenvalues --- 0.35081 0.35108 0.35109 0.35679 0.35980 Eigenvalues --- 0.35981 0.41023 0.41616 0.44324 0.44401 Eigenvalues --- 0.47325 1.03755 1.03792 Eigenvectors required to have negative eigenvalues: R7 R14 D38 D44 D19 1 -0.60574 -0.58107 0.13894 -0.13417 -0.13153 D1 D67 D45 D46 D69 1 0.12322 0.11947 -0.11730 -0.11493 -0.11306 RFO step: Lambda0=1.286053981D-07 Lambda=-5.80080828D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00295589 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86220 -0.00004 0.00000 -0.00018 -0.00018 2.86202 R2 2.94496 0.00002 0.00000 -0.00009 -0.00008 2.94487 R3 2.06648 0.00002 0.00000 -0.00002 -0.00002 2.06646 R4 2.07476 0.00001 0.00000 0.00004 0.00004 2.07480 R5 2.62952 -0.00005 0.00000 -0.00021 -0.00021 2.62931 R6 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R7 4.32391 0.00002 0.00000 0.00529 0.00529 4.32920 R8 2.65227 0.00003 0.00000 -0.00015 -0.00015 2.65213 R9 2.05548 -0.00001 0.00000 -0.00002 -0.00002 2.05546 R10 2.62905 0.00001 0.00000 0.00033 0.00033 2.62938 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.86198 -0.00005 0.00000 0.00014 0.00014 2.86212 R13 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R14 4.33606 -0.00001 0.00000 -0.00815 -0.00815 4.32791 R15 2.07472 0.00002 0.00000 0.00006 0.00006 2.07479 R16 2.06636 0.00001 0.00000 0.00008 0.00008 2.06644 R17 2.64146 -0.00002 0.00000 0.00016 0.00016 2.64162 R18 2.04117 -0.00001 0.00000 -0.00003 -0.00003 2.04114 R19 2.79551 -0.00004 0.00000 0.00025 0.00025 2.79576 R20 2.04109 0.00002 0.00000 0.00002 0.00002 2.04111 R21 2.79571 0.00010 0.00000 -0.00007 -0.00007 2.79563 R22 2.64609 -0.00008 0.00000 -0.00007 -0.00007 2.64602 R23 2.64587 0.00008 0.00000 -0.00003 -0.00003 2.64584 R24 2.27160 0.00005 0.00000 0.00013 0.00013 2.27173 R25 2.27181 -0.00004 0.00000 -0.00009 -0.00009 2.27173 A1 1.96974 0.00003 0.00000 -0.00018 -0.00019 1.96955 A2 1.93526 -0.00005 0.00000 -0.00116 -0.00116 1.93411 A3 1.85666 -0.00002 0.00000 0.00107 0.00107 1.85773 A4 1.94919 0.00000 0.00000 0.00003 0.00004 1.94922 A5 1.90570 0.00000 0.00000 0.00051 0.00051 1.90621 A6 1.84003 0.00002 0.00000 -0.00018 -0.00018 1.83985 A7 2.08146 0.00000 0.00000 0.00129 0.00128 2.08274 A8 2.02672 0.00000 0.00000 -0.00012 -0.00012 2.02660 A9 1.73421 -0.00005 0.00000 -0.00342 -0.00342 1.73078 A10 2.08827 0.00001 0.00000 -0.00012 -0.00012 2.08814 A11 1.65449 0.00001 0.00000 -0.00033 -0.00033 1.65416 A12 1.71526 0.00002 0.00000 0.00137 0.00137 1.71663 A13 2.06933 -0.00001 0.00000 0.00025 0.00025 2.06958 A14 2.09764 0.00001 0.00000 -0.00019 -0.00019 2.09745 A15 2.08839 0.00000 0.00000 -0.00014 -0.00014 2.08825 A16 2.06973 0.00002 0.00000 -0.00024 -0.00025 2.06949 A17 2.08819 -0.00001 0.00000 0.00006 0.00006 2.08825 A18 2.09734 -0.00001 0.00000 0.00020 0.00020 2.09754 A19 2.08385 0.00000 0.00000 -0.00116 -0.00116 2.08269 A20 2.08801 0.00001 0.00000 0.00020 0.00020 2.08821 A21 1.65424 -0.00001 0.00000 0.00024 0.00024 1.65448 A22 2.02648 0.00000 0.00000 -0.00009 -0.00009 2.02639 A23 1.72757 0.00000 0.00000 0.00316 0.00316 1.73073 A24 1.71777 -0.00001 0.00000 -0.00098 -0.00098 1.71679 A25 1.96936 -0.00002 0.00000 0.00023 0.00022 1.96958 A26 1.90604 0.00001 0.00000 0.00011 0.00011 1.90615 A27 1.94932 0.00003 0.00000 -0.00008 -0.00008 1.94924 A28 1.85869 0.00000 0.00000 -0.00091 -0.00090 1.85779 A29 1.93391 -0.00003 0.00000 0.00020 0.00020 1.93411 A30 1.83938 0.00000 0.00000 0.00043 0.00043 1.83981 A31 1.86565 -0.00001 0.00000 0.00145 0.00145 1.86710 A32 1.58851 -0.00001 0.00000 0.00012 0.00012 1.58862 A33 1.73349 0.00001 0.00000 -0.00017 -0.00016 1.73333 A34 2.20581 0.00002 0.00000 -0.00013 -0.00013 2.20568 A35 1.87256 0.00000 0.00000 -0.00012 -0.00012 1.87244 A36 2.08175 -0.00001 0.00000 -0.00052 -0.00052 2.08123 A37 1.86794 0.00002 0.00000 -0.00130 -0.00130 1.86664 A38 1.58844 -0.00001 0.00000 0.00000 0.00000 1.58844 A39 1.73190 -0.00001 0.00000 0.00081 0.00081 1.73271 A40 2.20600 -0.00002 0.00000 0.00000 0.00000 2.20599 A41 1.87261 -0.00001 0.00000 0.00001 0.00001 1.87262 A42 2.08106 0.00003 0.00000 0.00031 0.00031 2.08137 A43 1.89920 -0.00003 0.00000 0.00000 0.00000 1.89920 A44 1.88568 0.00002 0.00000 0.00021 0.00021 1.88590 A45 2.27662 0.00001 0.00000 0.00010 0.00011 2.27673 A46 2.12066 -0.00003 0.00000 -0.00030 -0.00030 2.12036 A47 1.88594 0.00003 0.00000 0.00004 0.00004 1.88598 A48 2.27665 0.00001 0.00000 -0.00008 -0.00008 2.27658 A49 2.12042 -0.00004 0.00000 0.00002 0.00002 2.12043 D1 0.59446 -0.00003 0.00000 -0.00652 -0.00652 0.58793 D2 -2.98360 -0.00001 0.00000 -0.00410 -0.00410 -2.98769 D3 -1.16697 -0.00001 0.00000 -0.00443 -0.00443 -1.17140 D4 2.79622 -0.00004 0.00000 -0.00755 -0.00755 2.78867 D5 -0.78183 -0.00001 0.00000 -0.00512 -0.00512 -0.78696 D6 1.03479 -0.00002 0.00000 -0.00545 -0.00545 1.02933 D7 -1.49495 -0.00004 0.00000 -0.00774 -0.00774 -1.50270 D8 1.21018 -0.00002 0.00000 -0.00532 -0.00532 1.20486 D9 3.02680 -0.00002 0.00000 -0.00565 -0.00565 3.02115 D10 -0.00855 0.00003 0.00000 0.00846 0.00846 -0.00010 D11 -2.07199 0.00003 0.00000 0.00938 0.00938 -2.06262 D12 2.18370 0.00000 0.00000 0.00883 0.00883 2.19254 D13 -2.20283 0.00006 0.00000 0.01013 0.01013 -2.19270 D14 2.01691 0.00006 0.00000 0.01105 0.01105 2.02797 D15 -0.01057 0.00004 0.00000 0.01051 0.01051 -0.00006 D16 2.05236 0.00003 0.00000 0.01002 0.01002 2.06237 D17 -0.01108 0.00003 0.00000 0.01094 0.01094 -0.00014 D18 -2.03857 0.00000 0.00000 0.01040 0.01040 -2.02817 D19 -0.62249 0.00002 0.00000 0.00142 0.00142 -0.62107 D20 2.77115 0.00003 0.00000 0.00178 0.00178 2.77293 D21 2.97107 0.00000 0.00000 -0.00111 -0.00111 2.96996 D22 0.08153 0.00001 0.00000 -0.00075 -0.00075 0.08077 D23 1.18462 -0.00003 0.00000 -0.00248 -0.00249 1.18214 D24 -1.70492 -0.00002 0.00000 -0.00213 -0.00213 -1.70705 D25 1.08919 0.00001 0.00000 0.00292 0.00292 1.09211 D26 -2.94674 0.00000 0.00000 0.00257 0.00257 -2.94417 D27 -0.85493 0.00002 0.00000 0.00298 0.00298 -0.85196 D28 -1.01786 0.00001 0.00000 0.00234 0.00234 -1.01552 D29 1.22939 0.00000 0.00000 0.00199 0.00199 1.23138 D30 -2.96199 0.00003 0.00000 0.00240 0.00240 -2.95959 D31 -3.12832 0.00000 0.00000 0.00229 0.00229 -3.12603 D32 -0.88107 -0.00001 0.00000 0.00194 0.00194 -0.87913 D33 1.21074 0.00001 0.00000 0.00235 0.00234 1.21308 D34 -0.00116 0.00002 0.00000 0.00095 0.00095 -0.00020 D35 -2.89160 0.00001 0.00000 0.00089 0.00089 -2.89071 D36 2.88976 0.00001 0.00000 0.00059 0.00059 2.89035 D37 -0.00069 0.00000 0.00000 0.00053 0.00053 -0.00016 D38 0.62007 -0.00002 0.00000 0.00122 0.00122 0.62129 D39 -2.96884 0.00000 0.00000 -0.00141 -0.00141 -2.97025 D40 -1.17966 -0.00002 0.00000 -0.00237 -0.00237 -1.18203 D41 -2.77403 -0.00001 0.00000 0.00127 0.00126 -2.77276 D42 -0.07975 0.00001 0.00000 -0.00136 -0.00136 -0.08112 D43 1.70942 -0.00001 0.00000 -0.00232 -0.00232 1.70711 D44 -0.58153 0.00001 0.00000 -0.00633 -0.00633 -0.58786 D45 1.50940 0.00001 0.00000 -0.00666 -0.00666 1.50274 D46 -2.78209 0.00000 0.00000 -0.00655 -0.00655 -2.78864 D47 2.99207 -0.00001 0.00000 -0.00388 -0.00388 2.98819 D48 -1.20018 -0.00001 0.00000 -0.00420 -0.00421 -1.20439 D49 0.79151 -0.00002 0.00000 -0.00410 -0.00410 0.78741 D50 1.17625 0.00000 0.00000 -0.00445 -0.00445 1.17180 D51 -3.01600 0.00000 0.00000 -0.00477 -0.00478 -3.02078 D52 -1.02431 -0.00001 0.00000 -0.00467 -0.00467 -1.02898 D53 1.01276 0.00000 0.00000 0.00232 0.00232 1.01508 D54 -1.23370 -0.00001 0.00000 0.00203 0.00203 -1.23167 D55 2.95677 0.00000 0.00000 0.00256 0.00256 2.95933 D56 -1.09542 0.00001 0.00000 0.00285 0.00285 -1.09257 D57 2.94130 -0.00001 0.00000 0.00256 0.00256 2.94386 D58 0.84859 0.00000 0.00000 0.00309 0.00309 0.85168 D59 3.12337 0.00001 0.00000 0.00240 0.00240 3.12577 D60 0.87691 -0.00001 0.00000 0.00210 0.00210 0.87901 D61 -1.21580 0.00000 0.00000 0.00263 0.00263 -1.21317 D62 0.00250 -0.00003 0.00000 -0.00226 -0.00226 0.00024 D63 -1.81956 -0.00003 0.00000 -0.00117 -0.00117 -1.82073 D64 1.84776 -0.00004 0.00000 -0.00189 -0.00189 1.84588 D65 1.82264 -0.00004 0.00000 -0.00096 -0.00096 1.82168 D66 0.00057 -0.00004 0.00000 0.00014 0.00014 0.00071 D67 -2.61529 -0.00005 0.00000 -0.00058 -0.00058 -2.61587 D68 -1.84359 -0.00003 0.00000 -0.00262 -0.00262 -1.84621 D69 2.61753 -0.00003 0.00000 -0.00153 -0.00153 2.61600 D70 0.00167 -0.00004 0.00000 -0.00225 -0.00225 -0.00057 D71 -1.86497 0.00003 0.00000 -0.00019 -0.00019 -1.86516 D72 1.25608 -0.00002 0.00000 -0.00122 -0.00122 1.25487 D73 0.07358 0.00002 0.00000 0.00129 0.00129 0.07486 D74 -3.08856 -0.00003 0.00000 0.00026 0.00026 -3.08829 D75 2.73458 0.00004 0.00000 -0.00011 -0.00011 2.73447 D76 -0.42755 -0.00001 0.00000 -0.00114 -0.00114 -0.42869 D77 1.86406 0.00006 0.00000 0.00137 0.00137 1.86543 D78 -1.25484 -0.00001 0.00000 0.00038 0.00037 -1.25447 D79 -0.07636 0.00004 0.00000 0.00246 0.00246 -0.07390 D80 3.08792 -0.00003 0.00000 0.00147 0.00147 3.08939 D81 -2.73665 0.00005 0.00000 0.00191 0.00191 -2.73475 D82 0.42763 -0.00002 0.00000 0.00091 0.00091 0.42854 D83 0.12370 -0.00003 0.00000 -0.00165 -0.00166 0.12204 D84 -3.03815 0.00003 0.00000 -0.00076 -0.00076 -3.03891 D85 -0.12268 0.00001 0.00000 0.00028 0.00028 -0.12240 D86 3.03725 0.00005 0.00000 0.00120 0.00120 3.03844 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012440 0.001800 NO RMS Displacement 0.002956 0.001200 NO Predicted change in Energy=-2.840869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034600 0.778400 1.444842 2 6 0 -1.409468 1.368003 0.101116 3 6 0 -2.332188 0.703930 -0.701073 4 6 0 -2.333356 -0.699514 -0.702366 5 6 0 -1.411506 -1.366497 0.098473 6 6 0 -1.035681 -0.779958 1.443333 7 1 0 -2.868773 1.243142 -1.478521 8 1 0 -1.282431 2.443066 -0.002127 9 1 0 -0.079627 1.181413 1.793263 10 1 0 -1.783028 1.139625 2.162362 11 1 0 -2.870957 -1.236395 -1.480714 12 1 0 -1.286341 -2.441627 -0.006467 13 1 0 -1.784520 -1.141468 2.160274 14 1 0 -0.081260 -1.184983 1.790906 15 6 0 0.413441 -0.698745 -1.113483 16 6 0 0.414744 0.699140 -1.112627 17 1 0 0.126194 -1.338579 -1.934927 18 1 0 0.128178 1.340780 -1.932882 19 8 0 2.035975 -0.002163 0.408192 20 6 0 1.487107 1.137345 -0.192521 21 8 0 1.878220 2.240943 0.079979 22 6 0 1.485621 -1.139831 -0.194434 23 8 0 1.875528 -2.244422 0.075766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514515 0.000000 3 C 2.508830 1.391371 0.000000 4 C 2.912301 2.402869 1.403445 0.000000 5 C 2.560342 2.734502 2.402831 1.391408 0.000000 6 C 1.558359 2.560274 2.912273 2.508875 1.514570 7 H 3.482273 2.154163 1.087703 2.159398 3.379460 8 H 2.219516 1.087455 2.148281 3.386825 3.813077 9 H 1.093522 2.160244 3.394663 3.852965 3.337374 10 H 1.097936 2.107235 2.947993 3.448471 3.267768 11 H 3.998810 3.379501 2.159392 1.087696 2.154241 12 H 3.540939 3.813138 3.386858 2.148366 1.087467 13 H 2.181769 3.267758 3.448585 2.948092 2.107320 14 H 2.209862 3.337254 3.852873 3.394705 2.160286 15 C 3.289955 3.011593 3.110637 2.777393 2.290232 16 C 2.940668 2.290916 2.777596 3.110723 3.011447 17 H 4.153539 3.718779 3.426060 2.824358 2.549513 18 H 3.616261 2.549949 2.824240 3.425802 3.718384 19 O 3.333520 3.720582 4.561786 4.561874 3.720546 20 C 3.028003 2.920543 3.877305 4.269652 3.841336 21 O 3.533610 3.401670 4.549724 5.195740 4.882239 22 C 3.566280 3.841630 4.269872 3.877687 2.920705 23 O 4.413691 4.882771 5.196262 4.550487 3.402332 6 7 8 9 10 6 C 0.000000 7 H 3.998799 0.000000 8 H 3.540922 2.477103 0.000000 9 H 2.209857 4.299735 2.502385 0.000000 10 H 2.181817 3.800735 2.575766 1.743432 0.000000 11 H 3.482330 2.479539 4.271776 4.935205 4.483420 12 H 2.219436 4.271833 4.884697 4.221565 4.216145 13 H 1.097931 4.483614 4.216273 2.904674 2.281094 14 H 1.093514 4.935096 4.221436 2.366398 2.904788 15 C 2.940044 3.831072 3.739261 3.496753 4.351464 16 C 3.290045 3.348329 2.674863 2.986836 3.968599 17 H 3.615889 3.980380 4.474459 4.504679 5.155036 18 H 4.153424 3.032770 2.632995 3.735337 4.523737 19 O 3.333400 5.400651 4.142382 2.791962 4.354949 20 C 3.566024 4.542982 3.067816 2.529810 4.029797 21 O 4.413094 5.094946 3.168171 2.809112 4.353614 22 C 3.027996 5.127201 4.531694 3.433529 4.629738 23 O 3.534124 6.089935 5.652549 4.302183 5.402841 11 12 13 14 15 11 H 0.000000 12 H 2.477296 0.000000 13 H 3.800809 2.575531 0.000000 14 H 4.299832 2.502384 1.743393 0.000000 15 C 3.348313 2.674394 3.967936 2.986073 0.000000 16 C 3.831138 3.739211 4.351606 3.496633 1.397886 17 H 3.033096 2.632666 4.523312 3.734764 1.080125 18 H 3.980088 4.474209 5.154987 4.504436 2.216406 19 O 5.400859 4.142549 4.354766 2.791710 2.330952 20 C 5.127066 4.531630 4.629489 3.433215 2.317791 21 O 6.089526 5.652290 5.402221 4.301604 3.494523 22 C 4.543525 3.068188 4.029699 2.529572 1.479452 23 O 5.095868 3.169080 4.354036 2.809473 2.437443 16 17 18 19 20 16 C 0.000000 17 H 2.216245 0.000000 18 H 1.080111 2.679361 0.000000 19 O 2.330903 3.305069 3.305120 0.000000 20 C 1.479385 3.319377 2.217416 1.400211 0.000000 21 O 2.437463 4.465693 2.815057 2.272473 1.202145 22 C 2.317687 2.217399 3.319380 1.400120 2.277177 23 O 3.494385 2.814890 4.465599 2.272438 3.414556 21 22 23 21 O 0.000000 22 C 3.414538 0.000000 23 O 4.485367 1.202146 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 1.035059 -0.779075 1.444192 2 6 0 1.410765 -1.367023 0.099974 3 6 0 2.333006 -0.701289 -0.701388 4 6 0 2.332821 0.702156 -0.701330 5 6 0 1.410168 1.367479 0.099964 6 6 0 1.034638 0.779284 1.444183 7 1 0 2.870267 -1.239234 -1.479247 8 1 0 1.284785 -2.442108 -0.004329 9 1 0 0.080405 -1.183344 1.792032 10 1 0 1.783691 -1.140269 2.161515 11 1 0 2.870061 1.240304 -1.479053 12 1 0 1.283987 2.442589 -0.003966 13 1 0 1.782984 1.140825 2.161622 14 1 0 0.079757 1.183054 1.791954 15 6 0 -0.413892 0.699136 -1.113002 16 6 0 -0.413847 -0.698750 -1.113492 17 1 0 -0.127097 1.340037 -1.933772 18 1 0 -0.126498 -1.339324 -1.934307 19 8 0 -2.036059 -0.000474 0.407674 20 6 0 -1.485972 -1.138874 -0.194025 21 8 0 -1.876075 -2.243110 0.077334 22 6 0 -1.486681 1.138303 -0.193746 23 8 0 -1.877707 2.242257 0.077438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958717 0.8576644 0.6606343 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 814.1708264554 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\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000724 0.000093 -0.000496 Ang= -0.10 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) = -612.679310932 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 0.000006488 0.000007263 -0.000004608 2 6 -0.000000120 0.000010801 -0.000001115 3 6 -0.000015480 -0.000001069 -0.000013725 4 6 -0.000002550 0.000004103 0.000001135 5 6 0.000011859 -0.000007697 0.000032153 6 6 -0.000016426 -0.000006443 -0.000001165 7 1 -0.000000527 -0.000002224 -0.000000853 8 1 0.000001568 0.000004094 0.000004841 9 1 0.000000790 0.000004432 -0.000003502 10 1 -0.000002228 -0.000000988 -0.000004279 11 1 0.000004001 -0.000002877 -0.000004270 12 1 -0.000000715 0.000003501 -0.000010421 13 1 -0.000007221 -0.000003028 -0.000008395 14 1 0.000005519 -0.000003474 -0.000003972 15 6 0.000025521 -0.000002096 -0.000036558 16 6 -0.000018211 0.000016998 0.000032844 17 1 0.000003651 -0.000004033 0.000004316 18 1 0.000000639 -0.000001837 -0.000004359 19 8 0.000000901 0.000013151 0.000008336 20 6 0.000011247 -0.000006628 0.000013213 21 8 0.000002147 -0.000003395 -0.000008590 22 6 -0.000008646 -0.000022064 0.000004868 23 8 -0.000002207 0.000003511 0.000004103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036558 RMS 0.000010601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016850 RMS 0.000004427 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02020 0.00153 0.00382 0.00921 0.01274 Eigenvalues --- 0.02136 0.02159 0.02190 0.02250 0.02646 Eigenvalues --- 0.03161 0.03555 0.03639 0.03938 0.04124 Eigenvalues --- 0.04381 0.04758 0.04813 0.05139 0.05234 Eigenvalues --- 0.06791 0.07052 0.07317 0.07426 0.08111 Eigenvalues --- 0.08496 0.08643 0.09308 0.09809 0.10617 Eigenvalues --- 0.11636 0.12925 0.12956 0.14598 0.15603 Eigenvalues --- 0.15607 0.20113 0.22272 0.24833 0.24991 Eigenvalues --- 0.25043 0.28577 0.30556 0.32434 0.33240 Eigenvalues --- 0.33913 0.33916 0.34408 0.34459 0.35080 Eigenvalues --- 0.35081 0.35108 0.35109 0.35678 0.35978 Eigenvalues --- 0.35981 0.41024 0.41611 0.44278 0.44395 Eigenvalues --- 0.47323 1.03755 1.03792 Eigenvectors required to have negative eigenvalues: R7 R14 D38 D44 D19 1 -0.61129 -0.57483 0.13849 -0.13469 -0.13323 D1 D45 D67 D46 D69 1 0.12383 -0.11808 0.11663 -0.11512 -0.11414 RFO step: Lambda0=6.274482964D-10 Lambda=-3.68404428D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010577 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86202 0.00000 0.00000 -0.00001 -0.00001 2.86201 R2 2.94487 0.00001 0.00000 0.00005 0.00005 2.94492 R3 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R4 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R5 2.62931 0.00002 0.00000 0.00006 0.00006 2.62937 R6 2.05499 0.00000 0.00000 0.00001 0.00001 2.05500 R7 4.32920 0.00000 0.00000 -0.00022 -0.00022 4.32898 R8 2.65213 0.00001 0.00000 0.00000 0.00000 2.65213 R9 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R10 2.62938 0.00001 0.00000 0.00002 0.00002 2.62940 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.86212 -0.00002 0.00000 -0.00005 -0.00005 2.86208 R13 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05501 R14 4.32791 0.00000 0.00000 0.00007 0.00007 4.32798 R15 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R16 2.06644 0.00001 0.00000 0.00002 0.00002 2.06646 R17 2.64162 0.00001 0.00000 0.00004 0.00004 2.64166 R18 2.04114 0.00000 0.00000 0.00000 0.00000 2.04114 R19 2.79576 0.00000 0.00000 0.00000 0.00000 2.79576 R20 2.04111 0.00000 0.00000 0.00001 0.00001 2.04112 R21 2.79563 0.00001 0.00000 0.00002 0.00002 2.79566 R22 2.64602 0.00000 0.00000 -0.00001 -0.00001 2.64600 R23 2.64584 0.00001 0.00000 0.00003 0.00003 2.64588 R24 2.27173 0.00000 0.00000 -0.00001 -0.00001 2.27172 R25 2.27173 0.00000 0.00000 0.00000 0.00000 2.27172 A1 1.96955 0.00000 0.00000 0.00000 0.00000 1.96955 A2 1.93411 0.00000 0.00000 -0.00004 -0.00004 1.93407 A3 1.85773 0.00000 0.00000 0.00000 0.00000 1.85774 A4 1.94922 0.00000 0.00000 0.00004 0.00004 1.94926 A5 1.90621 0.00000 0.00000 -0.00001 -0.00001 1.90620 A6 1.83985 0.00000 0.00000 0.00001 0.00001 1.83986 A7 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A8 2.02660 0.00000 0.00000 -0.00003 -0.00003 2.02657 A9 1.73078 -0.00001 0.00000 -0.00010 -0.00010 1.73069 A10 2.08814 0.00000 0.00000 0.00002 0.00002 2.08817 A11 1.65416 0.00001 0.00000 0.00009 0.00009 1.65425 A12 1.71663 0.00000 0.00000 0.00003 0.00003 1.71666 A13 2.06958 -0.00001 0.00000 -0.00002 -0.00002 2.06957 A14 2.09745 0.00001 0.00000 0.00002 0.00002 2.09747 A15 2.08825 0.00000 0.00000 0.00000 0.00000 2.08824 A16 2.06949 0.00001 0.00000 0.00002 0.00002 2.06950 A17 2.08825 0.00000 0.00000 0.00001 0.00001 2.08825 A18 2.09754 -0.00001 0.00000 -0.00002 -0.00002 2.09751 A19 2.08269 0.00000 0.00000 -0.00004 -0.00004 2.08265 A20 2.08821 0.00000 0.00000 -0.00003 -0.00003 2.08818 A21 1.65448 0.00000 0.00000 0.00000 0.00000 1.65448 A22 2.02639 0.00001 0.00000 0.00006 0.00006 2.02646 A23 1.73073 0.00000 0.00000 0.00005 0.00005 1.73078 A24 1.71679 0.00000 0.00000 -0.00004 -0.00004 1.71675 A25 1.96958 0.00000 0.00000 0.00001 0.00001 1.96958 A26 1.90615 0.00000 0.00000 0.00004 0.00004 1.90619 A27 1.94924 0.00000 0.00000 0.00001 0.00001 1.94925 A28 1.85779 0.00000 0.00000 -0.00007 -0.00007 1.85771 A29 1.93411 -0.00001 0.00000 -0.00004 -0.00004 1.93407 A30 1.83981 0.00000 0.00000 0.00007 0.00007 1.83988 A31 1.86710 -0.00001 0.00000 -0.00008 -0.00008 1.86701 A32 1.58862 0.00000 0.00000 0.00001 0.00001 1.58863 A33 1.73333 -0.00001 0.00000 -0.00014 -0.00014 1.73319 A34 2.20568 0.00000 0.00000 0.00006 0.00006 2.20574 A35 1.87244 0.00000 0.00000 0.00003 0.00003 1.87247 A36 2.08123 0.00000 0.00000 0.00001 0.00001 2.08124 A37 1.86664 0.00001 0.00000 0.00009 0.00009 1.86673 A38 1.58844 0.00000 0.00000 0.00004 0.00004 1.58848 A39 1.73271 0.00001 0.00000 0.00014 0.00014 1.73285 A40 2.20599 0.00000 0.00000 -0.00008 -0.00008 2.20592 A41 1.87262 0.00000 0.00000 -0.00004 -0.00004 1.87258 A42 2.08137 0.00000 0.00000 -0.00002 -0.00002 2.08135 A43 1.89920 0.00000 0.00000 0.00000 0.00000 1.89919 A44 1.88590 0.00000 0.00000 0.00002 0.00002 1.88592 A45 2.27673 -0.00001 0.00000 -0.00003 -0.00003 2.27669 A46 2.12036 0.00000 0.00000 0.00002 0.00002 2.12038 A47 1.88598 0.00000 0.00000 -0.00002 -0.00002 1.88596 A48 2.27658 0.00000 0.00000 0.00002 0.00002 2.27659 A49 2.12043 0.00000 0.00000 0.00000 0.00000 2.12044 D1 0.58793 0.00000 0.00000 -0.00014 -0.00014 0.58779 D2 -2.98769 0.00000 0.00000 -0.00016 -0.00016 -2.98785 D3 -1.17140 0.00000 0.00000 -0.00018 -0.00018 -1.17158 D4 2.78867 0.00000 0.00000 -0.00012 -0.00012 2.78855 D5 -0.78696 0.00000 0.00000 -0.00014 -0.00014 -0.78710 D6 1.02933 0.00000 0.00000 -0.00016 -0.00016 1.02917 D7 -1.50270 0.00000 0.00000 -0.00013 -0.00013 -1.50283 D8 1.20486 0.00000 0.00000 -0.00015 -0.00015 1.20471 D9 3.02115 0.00000 0.00000 -0.00017 -0.00017 3.02098 D10 -0.00010 0.00000 0.00000 0.00023 0.00023 0.00014 D11 -2.06262 0.00001 0.00000 0.00030 0.00030 -2.06232 D12 2.19254 0.00000 0.00000 0.00019 0.00019 2.19273 D13 -2.19270 0.00000 0.00000 0.00026 0.00026 -2.19244 D14 2.02797 0.00001 0.00000 0.00032 0.00032 2.02829 D15 -0.00006 0.00000 0.00000 0.00021 0.00021 0.00015 D16 2.06237 0.00000 0.00000 0.00023 0.00023 2.06260 D17 -0.00014 0.00000 0.00000 0.00030 0.00030 0.00015 D18 -2.02817 0.00000 0.00000 0.00019 0.00019 -2.02799 D19 -0.62107 0.00000 0.00000 -0.00003 -0.00003 -0.62110 D20 2.77293 0.00000 0.00000 -0.00002 -0.00002 2.77291 D21 2.96996 0.00000 0.00000 0.00000 0.00000 2.96996 D22 0.08077 0.00000 0.00000 0.00001 0.00001 0.08078 D23 1.18214 -0.00001 0.00000 -0.00009 -0.00009 1.18205 D24 -1.70705 -0.00001 0.00000 -0.00009 -0.00009 -1.70714 D25 1.09211 0.00000 0.00000 0.00012 0.00012 1.09223 D26 -2.94417 0.00000 0.00000 0.00008 0.00008 -2.94409 D27 -0.85196 0.00000 0.00000 0.00008 0.00008 -0.85188 D28 -1.01552 0.00000 0.00000 0.00012 0.00012 -1.01540 D29 1.23138 0.00000 0.00000 0.00008 0.00008 1.23146 D30 -2.95959 0.00001 0.00000 0.00008 0.00008 -2.95951 D31 -3.12603 0.00000 0.00000 0.00007 0.00007 -3.12597 D32 -0.87913 0.00000 0.00000 0.00003 0.00003 -0.87911 D33 1.21308 0.00000 0.00000 0.00003 0.00003 1.21311 D34 -0.00020 0.00000 0.00000 0.00009 0.00009 -0.00012 D35 -2.89071 0.00000 0.00000 0.00010 0.00010 -2.89061 D36 2.89035 0.00000 0.00000 0.00008 0.00008 2.89043 D37 -0.00016 0.00000 0.00000 0.00009 0.00009 -0.00007 D38 0.62129 0.00000 0.00000 0.00003 0.00003 0.62132 D39 -2.97025 0.00000 0.00000 0.00003 0.00003 -2.97022 D40 -1.18203 0.00000 0.00000 -0.00003 -0.00003 -1.18205 D41 -2.77276 0.00000 0.00000 0.00002 0.00002 -2.77274 D42 -0.08112 0.00000 0.00000 0.00002 0.00002 -0.08109 D43 1.70711 0.00000 0.00000 -0.00003 -0.00003 1.70707 D44 -0.58786 0.00000 0.00000 -0.00020 -0.00020 -0.58806 D45 1.50274 0.00000 0.00000 -0.00020 -0.00020 1.50255 D46 -2.78864 0.00000 0.00000 -0.00018 -0.00018 -2.78882 D47 2.98819 0.00000 0.00000 -0.00017 -0.00017 2.98802 D48 -1.20439 0.00000 0.00000 -0.00017 -0.00017 -1.20456 D49 0.78741 0.00000 0.00000 -0.00016 -0.00016 0.78726 D50 1.17180 0.00000 0.00000 -0.00017 -0.00017 1.17163 D51 -3.02078 0.00000 0.00000 -0.00017 -0.00017 -3.02095 D52 -1.02898 0.00000 0.00000 -0.00016 -0.00016 -1.02913 D53 1.01508 0.00000 0.00000 0.00008 0.00008 1.01516 D54 -1.23167 0.00000 0.00000 0.00003 0.00003 -1.23165 D55 2.95933 0.00000 0.00000 0.00003 0.00003 2.95936 D56 -1.09257 0.00000 0.00000 0.00011 0.00011 -1.09246 D57 2.94386 0.00000 0.00000 0.00006 0.00006 2.94392 D58 0.85168 0.00000 0.00000 0.00006 0.00006 0.85174 D59 3.12577 0.00000 0.00000 0.00004 0.00004 3.12581 D60 0.87901 0.00000 0.00000 -0.00001 -0.00001 0.87900 D61 -1.21317 0.00000 0.00000 -0.00001 -0.00001 -1.21317 D62 0.00024 -0.00001 0.00000 -0.00010 -0.00010 0.00014 D63 -1.82073 -0.00001 0.00000 -0.00019 -0.00019 -1.82092 D64 1.84588 0.00000 0.00000 0.00008 0.00008 1.84596 D65 1.82168 0.00000 0.00000 -0.00012 -0.00012 1.82156 D66 0.00071 0.00000 0.00000 -0.00022 -0.00022 0.00049 D67 -2.61587 0.00000 0.00000 0.00006 0.00006 -2.61581 D68 -1.84621 0.00000 0.00000 0.00008 0.00008 -1.84613 D69 2.61600 0.00000 0.00000 -0.00001 -0.00001 2.61599 D70 -0.00057 0.00001 0.00000 0.00026 0.00026 -0.00031 D71 -1.86516 0.00000 0.00000 -0.00004 -0.00004 -1.86520 D72 1.25487 0.00000 0.00000 -0.00003 -0.00003 1.25484 D73 0.07486 -0.00001 0.00000 -0.00018 -0.00018 0.07469 D74 -3.08829 -0.00001 0.00000 -0.00016 -0.00016 -3.08846 D75 2.73447 0.00000 0.00000 0.00003 0.00003 2.73450 D76 -0.42869 0.00000 0.00000 0.00004 0.00004 -0.42864 D77 1.86543 0.00000 0.00000 -0.00011 -0.00011 1.86532 D78 -1.25447 0.00000 0.00000 -0.00022 -0.00022 -1.25469 D79 -0.07390 -0.00001 0.00000 -0.00026 -0.00026 -0.07416 D80 3.08939 -0.00001 0.00000 -0.00037 -0.00037 3.08902 D81 -2.73475 0.00000 0.00000 0.00001 0.00001 -2.73474 D82 0.42854 0.00000 0.00000 -0.00010 -0.00010 0.42844 D83 0.12204 0.00000 0.00000 0.00015 0.00015 0.12219 D84 -3.03891 0.00000 0.00000 0.00025 0.00025 -3.03867 D85 -0.12240 0.00000 0.00000 0.00001 0.00001 -0.12239 D86 3.03844 0.00000 0.00000 0.00000 0.00000 3.03844 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.810627D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5584 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,16) 2.2909 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4034 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0877 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0877 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0875 -DE/DX = 0.0 ! ! R14 R(5,15) 2.2902 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0979 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0935 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3979 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0801 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4795 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4794 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4002 -DE/DX = 0.0 ! ! R23 R(19,22) 1.4001 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.847 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8163 -DE/DX = 0.0 ! ! A3 A(2,1,10) 106.4403 -DE/DX = 0.0 ! ! A4 A(6,1,9) 111.6823 -DE/DX = 0.0 ! ! A5 A(6,1,10) 109.218 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.4158 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.332 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.1156 -DE/DX = 0.0 ! ! A9 A(1,2,16) 99.1667 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.6418 -DE/DX = 0.0 ! ! A11 A(3,2,16) 94.7764 -DE/DX = 0.0 ! ! A12 A(8,2,16) 98.3555 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.5785 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.1752 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.6477 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.5729 -DE/DX = 0.0 ! ! A17 A(3,4,11) 119.6477 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.18 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.3294 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.6457 -DE/DX = 0.0 ! ! A21 A(4,5,15) 94.7948 -DE/DX = 0.0 ! ! A22 A(6,5,12) 116.1037 -DE/DX = 0.0 ! ! A23 A(6,5,15) 99.1633 -DE/DX = 0.0 ! ! A24 A(12,5,15) 98.3649 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8485 -DE/DX = 0.0 ! ! A26 A(1,6,13) 109.2145 -DE/DX = 0.0 ! ! A27 A(1,6,14) 111.6832 -DE/DX = 0.0 ! ! A28 A(5,6,13) 106.4434 -DE/DX = 0.0 ! ! A29 A(5,6,14) 110.8163 -DE/DX = 0.0 ! ! A30 A(13,6,14) 105.4134 -DE/DX = 0.0 ! ! A31 A(5,15,16) 106.9768 -DE/DX = 0.0 ! ! A32 A(5,15,17) 91.0213 -DE/DX = 0.0 ! ! A33 A(5,15,22) 99.3125 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.3761 -DE/DX = 0.0 ! ! A35 A(16,15,22) 107.2826 -DE/DX = 0.0 ! ! A36 A(17,15,22) 119.2456 -DE/DX = 0.0 ! ! A37 A(2,16,15) 106.9505 -DE/DX = 0.0 ! ! A38 A(2,16,18) 91.0108 -DE/DX = 0.0 ! ! A39 A(2,16,20) 99.2768 -DE/DX = 0.0 ! ! A40 A(15,16,18) 126.3942 -DE/DX = 0.0 ! ! A41 A(15,16,20) 107.2933 -DE/DX = 0.0 ! ! A42 A(18,16,20) 119.2536 -DE/DX = 0.0 ! ! A43 A(20,19,22) 108.8159 -DE/DX = 0.0 ! ! A44 A(16,20,19) 108.0539 -DE/DX = 0.0 ! ! A45 A(16,20,21) 130.4468 -DE/DX = 0.0 ! ! A46 A(19,20,21) 121.4879 -DE/DX = 0.0 ! ! A47 A(15,22,19) 108.0585 -DE/DX = 0.0 ! ! A48 A(15,22,23) 130.4383 -DE/DX = 0.0 ! ! A49 A(19,22,23) 121.4919 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6861 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1822 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -67.1163 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 159.7789 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) -45.0894 -DE/DX = 0.0 ! ! D6 D(9,1,2,16) 58.9765 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -86.0983 -DE/DX = 0.0 ! ! D8 D(10,1,2,8) 69.0335 -DE/DX = 0.0 ! ! D9 D(10,1,2,16) 173.0994 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.0057 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -118.1792 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 125.6232 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) -125.6325 -DE/DX = 0.0 ! ! D14 D(9,1,6,13) 116.1939 -DE/DX = 0.0 ! ! D15 D(9,1,6,14) -0.0037 -DE/DX = 0.0 ! ! D16 D(10,1,6,5) 118.1653 -DE/DX = 0.0 ! ! D17 D(10,1,6,13) -0.0082 -DE/DX = 0.0 ! ! D18 D(10,1,6,14) -116.2059 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -35.5845 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 158.8772 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 170.1662 -DE/DX = 0.0 ! ! D22 D(8,2,3,7) 4.6279 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) 67.7316 -DE/DX = 0.0 ! ! D24 D(16,2,3,7) -97.8067 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) 62.5735 -DE/DX = 0.0 ! ! D26 D(1,2,16,18) -168.6886 -DE/DX = 0.0 ! ! D27 D(1,2,16,20) -48.8135 -DE/DX = 0.0 ! ! D28 D(3,2,16,15) -58.1849 -DE/DX = 0.0 ! ! D29 D(3,2,16,18) 70.553 -DE/DX = 0.0 ! ! D30 D(3,2,16,20) -169.5719 -DE/DX = 0.0 ! ! D31 D(8,2,16,15) -179.1086 -DE/DX = 0.0 ! ! D32 D(8,2,16,18) -50.3707 -DE/DX = 0.0 ! ! D33 D(8,2,16,20) 69.5044 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -0.0116 -DE/DX = 0.0 ! ! D35 D(2,3,4,11) -165.6256 -DE/DX = 0.0 ! ! D36 D(7,3,4,5) 165.6048 -DE/DX = 0.0 ! ! D37 D(7,3,4,11) -0.0092 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 35.5973 -DE/DX = 0.0 ! ! D39 D(3,4,5,12) -170.1828 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -67.7253 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) -158.8675 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -4.6476 -DE/DX = 0.0 ! ! D43 D(11,4,5,15) 97.8099 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -33.6821 -DE/DX = 0.0 ! ! D45 D(4,5,6,13) 86.1009 -DE/DX = 0.0 ! ! D46 D(4,5,6,14) -159.7773 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) 171.2107 -DE/DX = 0.0 ! ! D48 D(12,5,6,13) -69.0063 -DE/DX = 0.0 ! ! D49 D(12,5,6,14) 45.1155 -DE/DX = 0.0 ! ! D50 D(15,5,6,1) 67.1392 -DE/DX = 0.0 ! ! D51 D(15,5,6,13) -173.0777 -DE/DX = 0.0 ! ! D52 D(15,5,6,14) -58.956 -DE/DX = 0.0 ! ! D53 D(4,5,15,16) 58.16 -DE/DX = 0.0 ! ! D54 D(4,5,15,17) -70.5697 -DE/DX = 0.0 ! ! D55 D(4,5,15,22) 169.5572 -DE/DX = 0.0 ! ! D56 D(6,5,15,16) -62.5994 -DE/DX = 0.0 ! ! D57 D(6,5,15,17) 168.6709 -DE/DX = 0.0 ! ! D58 D(6,5,15,22) 48.7978 -DE/DX = 0.0 ! ! D59 D(12,5,15,16) 179.0935 -DE/DX = 0.0 ! ! D60 D(12,5,15,17) 50.3638 -DE/DX = 0.0 ! ! D61 D(12,5,15,22) -69.5093 -DE/DX = 0.0 ! ! D62 D(5,15,16,2) 0.0137 -DE/DX = 0.0 ! ! D63 D(5,15,16,18) -104.3201 -DE/DX = 0.0 ! ! D64 D(5,15,16,20) 105.7611 -DE/DX = 0.0 ! ! D65 D(17,15,16,2) 104.3746 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.0408 -DE/DX = 0.0 ! ! D67 D(17,15,16,20) -149.8781 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -105.7802 -DE/DX = 0.0 ! ! D69 D(22,15,16,18) 149.886 -DE/DX = 0.0 ! ! D70 D(22,15,16,20) -0.0328 -DE/DX = 0.0 ! ! D71 D(5,15,22,19) -106.8657 -DE/DX = 0.0 ! ! D72 D(5,15,22,23) 71.8986 -DE/DX = 0.0 ! ! D73 D(16,15,22,19) 4.2894 -DE/DX = 0.0 ! ! D74 D(16,15,22,23) -176.9463 -DE/DX = 0.0 ! ! D75 D(17,15,22,19) 156.6738 -DE/DX = 0.0 ! ! D76 D(17,15,22,23) -24.5619 -DE/DX = 0.0 ! ! D77 D(2,16,20,19) 106.8813 -DE/DX = 0.0 ! ! D78 D(2,16,20,21) -71.8757 -DE/DX = 0.0 ! ! D79 D(15,16,20,19) -4.2341 -DE/DX = 0.0 ! ! D80 D(15,16,20,21) 177.0088 -DE/DX = 0.0 ! ! D81 D(18,16,20,19) -156.6894 -DE/DX = 0.0 ! ! D82 D(18,16,20,21) 24.5536 -DE/DX = 0.0 ! ! D83 D(22,19,20,16) 6.9924 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) -174.1168 -DE/DX = 0.0 ! ! D85 D(20,19,22,15) -7.013 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) 174.09 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034600 0.778400 1.444842 2 6 0 -1.409468 1.368003 0.101116 3 6 0 -2.332188 0.703930 -0.701073 4 6 0 -2.333356 -0.699514 -0.702366 5 6 0 -1.411506 -1.366497 0.098473 6 6 0 -1.035681 -0.779958 1.443333 7 1 0 -2.868773 1.243142 -1.478521 8 1 0 -1.282431 2.443066 -0.002127 9 1 0 -0.079627 1.181413 1.793263 10 1 0 -1.783028 1.139625 2.162362 11 1 0 -2.870957 -1.236395 -1.480714 12 1 0 -1.286341 -2.441627 -0.006467 13 1 0 -1.784520 -1.141468 2.160274 14 1 0 -0.081260 -1.184983 1.790906 15 6 0 0.413441 -0.698745 -1.113483 16 6 0 0.414744 0.699140 -1.112627 17 1 0 0.126194 -1.338579 -1.934927 18 1 0 0.128178 1.340780 -1.932882 19 8 0 2.035975 -0.002163 0.408192 20 6 0 1.487107 1.137345 -0.192521 21 8 0 1.878220 2.240943 0.079979 22 6 0 1.485621 -1.139831 -0.194434 23 8 0 1.875528 -2.244422 0.075766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514515 0.000000 3 C 2.508830 1.391371 0.000000 4 C 2.912301 2.402869 1.403445 0.000000 5 C 2.560342 2.734502 2.402831 1.391408 0.000000 6 C 1.558359 2.560274 2.912273 2.508875 1.514570 7 H 3.482273 2.154163 1.087703 2.159398 3.379460 8 H 2.219516 1.087455 2.148281 3.386825 3.813077 9 H 1.093522 2.160244 3.394663 3.852965 3.337374 10 H 1.097936 2.107235 2.947993 3.448471 3.267768 11 H 3.998810 3.379501 2.159392 1.087696 2.154241 12 H 3.540939 3.813138 3.386858 2.148366 1.087467 13 H 2.181769 3.267758 3.448585 2.948092 2.107320 14 H 2.209862 3.337254 3.852873 3.394705 2.160286 15 C 3.289955 3.011593 3.110637 2.777393 2.290232 16 C 2.940668 2.290916 2.777596 3.110723 3.011447 17 H 4.153539 3.718779 3.426060 2.824358 2.549513 18 H 3.616261 2.549949 2.824240 3.425802 3.718384 19 O 3.333520 3.720582 4.561786 4.561874 3.720546 20 C 3.028003 2.920543 3.877305 4.269652 3.841336 21 O 3.533610 3.401670 4.549724 5.195740 4.882239 22 C 3.566280 3.841630 4.269872 3.877687 2.920705 23 O 4.413691 4.882771 5.196262 4.550487 3.402332 6 7 8 9 10 6 C 0.000000 7 H 3.998799 0.000000 8 H 3.540922 2.477103 0.000000 9 H 2.209857 4.299735 2.502385 0.000000 10 H 2.181817 3.800735 2.575766 1.743432 0.000000 11 H 3.482330 2.479539 4.271776 4.935205 4.483420 12 H 2.219436 4.271833 4.884697 4.221565 4.216145 13 H 1.097931 4.483614 4.216273 2.904674 2.281094 14 H 1.093514 4.935096 4.221436 2.366398 2.904788 15 C 2.940044 3.831072 3.739261 3.496753 4.351464 16 C 3.290045 3.348329 2.674863 2.986836 3.968599 17 H 3.615889 3.980380 4.474459 4.504679 5.155036 18 H 4.153424 3.032770 2.632995 3.735337 4.523737 19 O 3.333400 5.400651 4.142382 2.791962 4.354949 20 C 3.566024 4.542982 3.067816 2.529810 4.029797 21 O 4.413094 5.094946 3.168171 2.809112 4.353614 22 C 3.027996 5.127201 4.531694 3.433529 4.629738 23 O 3.534124 6.089935 5.652549 4.302183 5.402841 11 12 13 14 15 11 H 0.000000 12 H 2.477296 0.000000 13 H 3.800809 2.575531 0.000000 14 H 4.299832 2.502384 1.743393 0.000000 15 C 3.348313 2.674394 3.967936 2.986073 0.000000 16 C 3.831138 3.739211 4.351606 3.496633 1.397886 17 H 3.033096 2.632666 4.523312 3.734764 1.080125 18 H 3.980088 4.474209 5.154987 4.504436 2.216406 19 O 5.400859 4.142549 4.354766 2.791710 2.330952 20 C 5.127066 4.531630 4.629489 3.433215 2.317791 21 O 6.089526 5.652290 5.402221 4.301604 3.494523 22 C 4.543525 3.068188 4.029699 2.529572 1.479452 23 O 5.095868 3.169080 4.354036 2.809473 2.437443 16 17 18 19 20 16 C 0.000000 17 H 2.216245 0.000000 18 H 1.080111 2.679361 0.000000 19 O 2.330903 3.305069 3.305120 0.000000 20 C 1.479385 3.319377 2.217416 1.400211 0.000000 21 O 2.437463 4.465693 2.815057 2.272473 1.202145 22 C 2.317687 2.217399 3.319380 1.400120 2.277177 23 O 3.494385 2.814890 4.465599 2.272438 3.414556 21 22 23 21 O 0.000000 22 C 3.414538 0.000000 23 O 4.485367 1.202146 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 1.035059 -0.779075 1.444192 2 6 0 1.410765 -1.367023 0.099974 3 6 0 2.333006 -0.701289 -0.701388 4 6 0 2.332821 0.702156 -0.701330 5 6 0 1.410168 1.367479 0.099964 6 6 0 1.034638 0.779284 1.444183 7 1 0 2.870267 -1.239234 -1.479247 8 1 0 1.284785 -2.442108 -0.004329 9 1 0 0.080405 -1.183344 1.792032 10 1 0 1.783691 -1.140269 2.161515 11 1 0 2.870061 1.240304 -1.479053 12 1 0 1.283987 2.442589 -0.003966 13 1 0 1.782984 1.140825 2.161622 14 1 0 0.079757 1.183054 1.791954 15 6 0 -0.413892 0.699136 -1.113002 16 6 0 -0.413847 -0.698750 -1.113492 17 1 0 -0.127097 1.340037 -1.933772 18 1 0 -0.126498 -1.339324 -1.934307 19 8 0 -2.036059 -0.000474 0.407674 20 6 0 -1.485972 -1.138874 -0.194025 21 8 0 -1.876075 -2.243110 0.077334 22 6 0 -1.486681 1.138303 -0.193746 23 8 0 -1.877707 2.242257 0.077438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958717 0.8576644 0.6606343 ********************************************************************** 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 -10.20925 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76802 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57097 Alpha occ. eigenvalues -- -0.53392 -0.50646 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29989 -0.27459 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21438 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61605 0.63704 0.64180 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69908 0.69965 0.73254 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82585 0.83833 0.84025 0.85385 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89333 0.91082 0.93356 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99969 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07038 1.07686 1.10062 1.10350 Alpha virt. eigenvalues -- 1.13320 1.16470 1.17526 1.21531 1.22875 Alpha virt. eigenvalues -- 1.24037 1.27619 1.33210 1.35505 1.38809 Alpha virt. eigenvalues -- 1.38850 1.39706 1.43768 1.47164 1.47350 Alpha virt. eigenvalues -- 1.48140 1.50625 1.51620 1.60112 1.62368 Alpha virt. eigenvalues -- 1.68558 1.70754 1.71615 1.73486 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78512 1.80425 1.80956 1.83291 Alpha virt. eigenvalues -- 1.84634 1.85161 1.85175 1.87086 1.89813 Alpha virt. eigenvalues -- 1.94860 1.95140 1.95991 1.98228 1.98761 Alpha virt. eigenvalues -- 2.04131 2.04615 2.06698 2.09128 2.09853 Alpha virt. eigenvalues -- 2.14603 2.15958 2.22484 2.22933 2.25725 Alpha virt. eigenvalues -- 2.25857 2.28493 2.29265 2.30830 2.36277 Alpha virt. eigenvalues -- 2.36521 2.40351 2.42319 2.44868 2.50044 Alpha virt. eigenvalues -- 2.52771 2.55806 2.58305 2.62666 2.64355 Alpha virt. eigenvalues -- 2.65717 2.65993 2.67470 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72313 2.81563 2.82335 2.90363 2.91252 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09372 3.14511 3.23548 Alpha virt. eigenvalues -- 4.04691 4.11120 4.12092 4.20152 4.28983 Alpha virt. eigenvalues -- 4.29799 4.37616 4.39942 4.48851 4.55242 Alpha virt. eigenvalues -- 4.58700 4.73814 4.97424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081280 0.381317 -0.031819 -0.029364 -0.033538 0.321507 2 C 0.381317 4.979734 0.538867 -0.039112 -0.022526 -0.033533 3 C -0.031819 0.538867 4.899077 0.514814 -0.039090 -0.029372 4 C -0.029364 -0.039112 0.514814 4.899061 0.538833 -0.031812 5 C -0.033538 -0.022526 -0.039090 0.538833 4.979818 0.381298 6 C 0.321507 -0.033533 -0.029372 -0.031812 0.381298 5.081280 7 H 0.005151 -0.048887 0.370490 -0.047985 0.005577 -0.000144 8 H -0.045511 0.364983 -0.039222 0.006560 0.000205 0.004806 9 H 0.360077 -0.031106 0.003526 0.000809 0.001459 -0.026272 10 H 0.376817 -0.038406 -0.006106 0.001710 0.001985 -0.032828 11 H -0.000144 0.005578 -0.047984 0.370496 -0.048890 0.005150 12 H 0.004806 0.000205 0.006561 -0.039218 0.364985 -0.045516 13 H -0.032830 0.001986 0.001709 -0.006103 -0.038399 0.376811 14 H -0.026271 0.001457 0.000809 0.003525 -0.031110 0.360091 15 C -0.009481 -0.016537 -0.028573 -0.010279 0.099065 -0.004651 16 C -0.004643 0.099020 -0.010263 -0.028564 -0.016556 -0.009485 17 H 0.000096 0.000916 -0.000017 -0.004744 -0.010221 0.000909 18 H 0.000907 -0.010190 -0.004732 -0.000018 0.000914 0.000096 19 O 0.001220 -0.001345 -0.000002 -0.000002 -0.001346 0.001220 20 C -0.004076 -0.001989 0.000626 0.000411 -0.000145 0.000601 21 O -0.003713 -0.000626 0.000157 0.000003 0.000014 0.000024 22 C 0.000599 -0.000146 0.000412 0.000631 -0.001990 -0.004083 23 O 0.000024 0.000013 0.000003 0.000156 -0.000620 -0.003708 7 8 9 10 11 12 1 C 0.005151 -0.045511 0.360077 0.376817 -0.000144 0.004806 2 C -0.048887 0.364983 -0.031106 -0.038406 0.005578 0.000205 3 C 0.370490 -0.039222 0.003526 -0.006106 -0.047984 0.006561 4 C -0.047985 0.006560 0.000809 0.001710 0.370496 -0.039218 5 C 0.005577 0.000205 0.001459 0.001985 -0.048890 0.364985 6 C -0.000144 0.004806 -0.026272 -0.032828 0.005150 -0.045516 7 H 0.585946 -0.006822 -0.000168 -0.000045 -0.006812 -0.000125 8 H -0.006822 0.562626 -0.000900 -0.000808 -0.000125 -0.000003 9 H -0.000168 -0.000900 0.544446 -0.035938 0.000013 -0.000129 10 H -0.000045 -0.000808 -0.035938 0.572282 -0.000004 -0.000103 11 H -0.006812 -0.000125 0.000013 -0.000004 0.585939 -0.006820 12 H -0.000125 -0.000003 -0.000129 -0.000103 -0.006820 0.562664 13 H -0.000004 -0.000103 0.003827 -0.012213 -0.000045 -0.000812 14 H 0.000013 -0.000129 -0.008528 0.003828 -0.000168 -0.000897 15 C -0.000162 0.001321 0.000912 0.000118 0.000790 -0.011810 16 C 0.000790 -0.011795 -0.008213 0.001862 -0.000162 0.001324 17 H -0.000002 -0.000033 -0.000021 0.000005 0.000776 -0.000685 18 H 0.000777 -0.000683 0.000148 -0.000035 -0.000003 -0.000033 19 O 0.000000 0.000042 -0.000005 0.000040 0.000000 0.000042 20 C -0.000021 -0.000330 0.007956 0.000185 0.000006 -0.000007 21 O -0.000001 0.002163 0.004256 -0.000021 0.000000 0.000000 22 C 0.000006 -0.000007 -0.000193 -0.000058 -0.000021 -0.000329 23 O 0.000000 0.000000 -0.000013 -0.000001 -0.000001 0.002158 13 14 15 16 17 18 1 C -0.032830 -0.026271 -0.009481 -0.004643 0.000096 0.000907 2 C 0.001986 0.001457 -0.016537 0.099020 0.000916 -0.010190 3 C 0.001709 0.000809 -0.028573 -0.010263 -0.000017 -0.004732 4 C -0.006103 0.003525 -0.010279 -0.028564 -0.004744 -0.000018 5 C -0.038399 -0.031110 0.099065 -0.016556 -0.010221 0.000914 6 C 0.376811 0.360091 -0.004651 -0.009485 0.000909 0.000096 7 H -0.000004 0.000013 -0.000162 0.000790 -0.000002 0.000777 8 H -0.000103 -0.000129 0.001321 -0.011795 -0.000033 -0.000683 9 H 0.003827 -0.008528 0.000912 -0.008213 -0.000021 0.000148 10 H -0.012213 0.003828 0.000118 0.001862 0.000005 -0.000035 11 H -0.000045 -0.000168 0.000790 -0.000162 0.000776 -0.000003 12 H -0.000812 -0.000897 -0.011810 0.001324 -0.000685 -0.000033 13 H 0.572301 -0.035943 0.001866 0.000118 -0.000035 0.000005 14 H -0.035943 0.544459 -0.008225 0.000913 0.000149 -0.000021 15 C 0.001866 -0.008225 5.385567 0.356870 0.365873 -0.031300 16 C 0.000118 0.000913 0.356870 5.385362 -0.031305 0.365870 17 H -0.000035 0.000149 0.365873 -0.031305 0.528300 -0.002776 18 H 0.000005 -0.000021 -0.031300 0.365870 -0.002776 0.528262 19 O 0.000040 -0.000004 -0.098228 -0.098229 0.002656 0.002656 20 C -0.000058 -0.000192 -0.029132 0.327401 0.004090 -0.029698 21 O -0.000001 -0.000014 0.003832 -0.074050 -0.000034 0.000188 22 C 0.000185 0.007968 0.327267 -0.029113 -0.029702 0.004091 23 O -0.000021 0.004246 -0.074055 0.003832 0.000191 -0.000034 19 20 21 22 23 1 C 0.001220 -0.004076 -0.003713 0.000599 0.000024 2 C -0.001345 -0.001989 -0.000626 -0.000146 0.000013 3 C -0.000002 0.000626 0.000157 0.000412 0.000003 4 C -0.000002 0.000411 0.000003 0.000631 0.000156 5 C -0.001346 -0.000145 0.000014 -0.001990 -0.000620 6 C 0.001220 0.000601 0.000024 -0.004083 -0.003708 7 H 0.000000 -0.000021 -0.000001 0.000006 0.000000 8 H 0.000042 -0.000330 0.002163 -0.000007 0.000000 9 H -0.000005 0.007956 0.004256 -0.000193 -0.000013 10 H 0.000040 0.000185 -0.000021 -0.000058 -0.000001 11 H 0.000000 0.000006 0.000000 -0.000021 -0.000001 12 H 0.000042 -0.000007 0.000000 -0.000329 0.002158 13 H 0.000040 -0.000058 -0.000001 0.000185 -0.000021 14 H -0.000004 -0.000192 -0.000014 0.007968 0.004246 15 C -0.098228 -0.029132 0.003832 0.327267 -0.074055 16 C -0.098229 0.327401 -0.074050 -0.029113 0.003832 17 H 0.002656 0.004090 -0.000034 -0.029702 0.000191 18 H 0.002656 -0.029698 0.000188 0.004091 -0.000034 19 O 8.376135 0.209104 -0.063853 0.209128 -0.063855 20 C 0.209104 4.324071 0.590907 -0.024541 -0.000008 21 O -0.063853 0.590907 7.998556 -0.000007 -0.000030 22 C 0.209128 -0.024541 -0.000007 4.324153 0.590941 23 O -0.063855 -0.000008 -0.000030 0.590941 7.998499 Mulliken charges: 1 1 C -0.312412 2 C -0.129674 3 C -0.099870 4 C -0.099808 5 C -0.129721 6 C -0.312388 7 H 0.142427 8 H 0.163764 9 H 0.184055 10 H 0.167736 11 H 0.142430 12 H 0.163741 13 H 0.167719 14 H 0.184044 15 C -0.221049 16 C -0.220985 17 H 0.175615 18 H 0.175608 19 O -0.475414 20 C 0.624839 21 O -0.457749 22 C 0.624808 23 O -0.457717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039379 2 C 0.034089 3 C 0.042557 4 C 0.042623 5 C 0.034020 6 C 0.039375 15 C -0.045434 16 C -0.045377 19 O -0.475414 20 C 0.624839 21 O -0.457749 22 C 0.624808 23 O -0.457717 Electronic spatial extent (au): = 1897.9222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3048 Y= 0.0012 Z= -1.6316 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7953 ZZ= -68.4198 XY= 0.0017 XZ= 1.7996 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2121 YY= -4.5817 ZZ= 8.7938 XY= 0.0017 XZ= 1.7996 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6027 YYY= 0.0177 ZZZ= 0.8669 XYY= 26.9233 XXY= -0.0189 XXZ= -10.7846 XZZ= -0.2114 YZZ= -0.0019 YYZ= -4.0884 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8581 YYYY= -844.9375 ZZZZ= -410.8921 XXXY= 0.0442 XXXZ= -8.2127 YYYX= -0.0101 YYYZ= -0.0005 ZZZX= -4.2209 ZZZY= 0.0030 XXYY= -374.7066 XXZZ= -253.5989 YYZZ= -189.1904 XXYZ= -0.0043 YYXZ= -0.9313 ZZXY= -0.0030 N-N= 8.141708264554D+02 E-N=-3.055694907929D+03 KE= 6.071048130029D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C10H10O3|ALN09|03-D ec-2013|0||# opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=co nnectivity||Title Card Required||0,1|C,-1.0346001548,0.7783998794,1.44 48417978|C,-1.4094675206,1.3680033775,0.1011159036|C,-2.3321884348,0.7 03930274,-0.701072735|C,-2.3333556463,-0.6995136351,-0.7023657193|C,-1 .4115062396,-1.366497056,0.0984731038|C,-1.0356811728,-0.7799581615,1. 4433334204|H,-2.8687734659,1.2431416983,-1.4785208801|H,-1.2824305695, 2.4430663408,-0.0021270762|H,-0.0796273009,1.1814132041,1.7932632766|H ,-1.7830279662,1.1396245605,2.1623617711|H,-2.8709573659,-1.2363949547 ,-1.480713669|H,-1.2863409028,-2.4416274222,-0.0064670398|H,-1.7845197 057,-1.1414683414,2.1602735022|H,-0.0812597285,-1.1849828255,1.7909064 119|C,0.4134411432,-0.6987449493,-1.113482547|C,0.4147441369,0.6991403 105,-1.1126268196|H,0.1261941789,-1.3385793133,-1.934927135|H,0.128177 8754,1.3407803942,-1.9328819454|O,2.0359754848,-0.0021631072,0.4081919 335|C,1.4871071318,1.1373448005,-0.1925206777|O,1.8782196553,2.2409427 665,0.0799788078|C,1.4856213365,-1.1398311394,-0.1944342002|O,1.875528 2316,-2.2444217009,0.0757655157||Version=EM64W-G09RevD.01|State=1-A|HF =-612.6793109|RMSD=5.315e-009|RMSF=1.060e-005|Dipole=-2.0869477,0.0021 669,-0.6423441|Quadrupole=-3.1310759,-3.4063633,6.5374392,0.0023173,-1 .3398732,-0.0087815|PG=C01 [X(C10H10O3)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 13 minutes 36.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 22:26:27 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0346001548,0.7783998794,1.4448417978 C,0,-1.4094675206,1.3680033775,0.1011159036 C,0,-2.3321884348,0.703930274,-0.701072735 C,0,-2.3333556463,-0.6995136351,-0.7023657193 C,0,-1.4115062396,-1.366497056,0.0984731038 C,0,-1.0356811728,-0.7799581615,1.4433334204 H,0,-2.8687734659,1.2431416983,-1.4785208801 H,0,-1.2824305695,2.4430663408,-0.0021270762 H,0,-0.0796273009,1.1814132041,1.7932632766 H,0,-1.7830279662,1.1396245605,2.1623617711 H,0,-2.8709573659,-1.2363949547,-1.480713669 H,0,-1.2863409028,-2.4416274222,-0.0064670398 H,0,-1.7845197057,-1.1414683414,2.1602735022 H,0,-0.0812597285,-1.1849828255,1.7909064119 C,0,0.4134411432,-0.6987449493,-1.113482547 C,0,0.4147441369,0.6991403105,-1.1126268196 H,0,0.1261941789,-1.3385793133,-1.934927135 H,0,0.1281778754,1.3407803942,-1.9328819454 O,0,2.0359754848,-0.0021631072,0.4081919335 C,0,1.4871071318,1.1373448005,-0.1925206777 O,0,1.8782196553,2.2409427665,0.0799788078 C,0,1.4856213365,-1.1398311394,-0.1944342002 O,0,1.8755282316,-2.2444217009,0.0757655157 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5584 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3914 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.2909 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4034 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0877 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3914 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0875 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.2902 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.0979 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0935 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3979 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0801 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4795 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0801 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.4794 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4002 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.4001 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2021 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.847 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.8163 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 106.4403 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 111.6823 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 109.218 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 105.4158 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.332 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 116.1156 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 99.1667 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 119.6418 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 94.7764 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 98.3555 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.5785 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.1752 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 119.6477 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.5729 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 119.6477 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.18 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.3294 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 119.6457 calculate D2E/DX2 analytically ! ! A21 A(4,5,15) 94.7948 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 116.1037 calculate D2E/DX2 analytically ! ! A23 A(6,5,15) 99.1633 calculate D2E/DX2 analytically ! ! A24 A(12,5,15) 98.3649 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8485 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 109.2145 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 111.6832 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 106.4434 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 110.8163 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 105.4134 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 106.9768 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 91.0213 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 99.3125 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.3761 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 107.2826 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 119.2456 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 106.9505 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 91.0108 calculate D2E/DX2 analytically ! ! A39 A(2,16,20) 99.2768 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 126.3942 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 107.2933 calculate D2E/DX2 analytically ! ! A42 A(18,16,20) 119.2536 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 108.8159 calculate D2E/DX2 analytically ! ! A44 A(16,20,19) 108.0539 calculate D2E/DX2 analytically ! ! A45 A(16,20,21) 130.4468 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 121.4879 calculate D2E/DX2 analytically ! ! A47 A(15,22,19) 108.0585 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 130.4383 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 121.4919 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.6861 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.1822 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -67.1163 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 159.7789 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) -45.0894 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,16) 58.9765 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -86.0983 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,8) 69.0335 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,16) 173.0994 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0057 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) -118.1792 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 125.6232 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,5) -125.6325 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,13) 116.1939 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,14) -0.0037 calculate D2E/DX2 analytically ! ! D16 D(10,1,6,5) 118.1653 calculate D2E/DX2 analytically ! ! D17 D(10,1,6,13) -0.0082 calculate D2E/DX2 analytically ! ! D18 D(10,1,6,14) -116.2059 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -35.5845 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 158.8772 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 170.1662 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,7) 4.6279 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) 67.7316 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,7) -97.8067 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,15) 62.5735 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,18) -168.6886 calculate D2E/DX2 analytically ! ! D27 D(1,2,16,20) -48.8135 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,15) -58.1849 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,18) 70.553 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,20) -169.5719 calculate D2E/DX2 analytically ! ! D31 D(8,2,16,15) -179.1086 calculate D2E/DX2 analytically ! ! D32 D(8,2,16,18) -50.3707 calculate D2E/DX2 analytically ! ! D33 D(8,2,16,20) 69.5044 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -0.0116 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,11) -165.6256 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,5) 165.6048 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,11) -0.0092 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 35.5973 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,12) -170.1828 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,15) -67.7253 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) -158.8675 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -4.6476 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,15) 97.8099 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.6821 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,13) 86.1009 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,14) -159.7773 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,1) 171.2107 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,13) -69.0063 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,14) 45.1155 calculate D2E/DX2 analytically ! ! D50 D(15,5,6,1) 67.1392 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,13) -173.0777 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,14) -58.956 calculate D2E/DX2 analytically ! ! D53 D(4,5,15,16) 58.16 calculate D2E/DX2 analytically ! ! D54 D(4,5,15,17) -70.5697 calculate D2E/DX2 analytically ! ! D55 D(4,5,15,22) 169.5572 calculate D2E/DX2 analytically ! ! D56 D(6,5,15,16) -62.5994 calculate D2E/DX2 analytically ! ! D57 D(6,5,15,17) 168.6709 calculate D2E/DX2 analytically ! ! D58 D(6,5,15,22) 48.7978 calculate D2E/DX2 analytically ! ! D59 D(12,5,15,16) 179.0935 calculate D2E/DX2 analytically ! ! D60 D(12,5,15,17) 50.3638 calculate D2E/DX2 analytically ! ! D61 D(12,5,15,22) -69.5093 calculate D2E/DX2 analytically ! ! D62 D(5,15,16,2) 0.0137 calculate D2E/DX2 analytically ! ! D63 D(5,15,16,18) -104.3201 calculate D2E/DX2 analytically ! ! D64 D(5,15,16,20) 105.7611 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,2) 104.3746 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,18) 0.0408 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,20) -149.8781 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -105.7802 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,18) 149.886 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,20) -0.0328 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,19) -106.8657 calculate D2E/DX2 analytically ! ! D72 D(5,15,22,23) 71.8986 calculate D2E/DX2 analytically ! ! D73 D(16,15,22,19) 4.2894 calculate D2E/DX2 analytically ! ! D74 D(16,15,22,23) -176.9463 calculate D2E/DX2 analytically ! ! D75 D(17,15,22,19) 156.6738 calculate D2E/DX2 analytically ! ! D76 D(17,15,22,23) -24.5619 calculate D2E/DX2 analytically ! ! D77 D(2,16,20,19) 106.8813 calculate D2E/DX2 analytically ! ! D78 D(2,16,20,21) -71.8757 calculate D2E/DX2 analytically ! ! D79 D(15,16,20,19) -4.2341 calculate D2E/DX2 analytically ! ! D80 D(15,16,20,21) 177.0088 calculate D2E/DX2 analytically ! ! D81 D(18,16,20,19) -156.6894 calculate D2E/DX2 analytically ! ! D82 D(18,16,20,21) 24.5536 calculate D2E/DX2 analytically ! ! D83 D(22,19,20,16) 6.9924 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,21) -174.1168 calculate D2E/DX2 analytically ! ! D85 D(20,19,22,15) -7.013 calculate D2E/DX2 analytically ! ! D86 D(20,19,22,23) 174.09 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034600 0.778400 1.444842 2 6 0 -1.409468 1.368003 0.101116 3 6 0 -2.332188 0.703930 -0.701073 4 6 0 -2.333356 -0.699514 -0.702366 5 6 0 -1.411506 -1.366497 0.098473 6 6 0 -1.035681 -0.779958 1.443333 7 1 0 -2.868773 1.243142 -1.478521 8 1 0 -1.282431 2.443066 -0.002127 9 1 0 -0.079627 1.181413 1.793263 10 1 0 -1.783028 1.139625 2.162362 11 1 0 -2.870957 -1.236395 -1.480714 12 1 0 -1.286341 -2.441627 -0.006467 13 1 0 -1.784520 -1.141468 2.160274 14 1 0 -0.081260 -1.184983 1.790906 15 6 0 0.413441 -0.698745 -1.113483 16 6 0 0.414744 0.699140 -1.112627 17 1 0 0.126194 -1.338579 -1.934927 18 1 0 0.128178 1.340780 -1.932882 19 8 0 2.035975 -0.002163 0.408192 20 6 0 1.487107 1.137345 -0.192521 21 8 0 1.878220 2.240943 0.079979 22 6 0 1.485621 -1.139831 -0.194434 23 8 0 1.875528 -2.244422 0.075766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514515 0.000000 3 C 2.508830 1.391371 0.000000 4 C 2.912301 2.402869 1.403445 0.000000 5 C 2.560342 2.734502 2.402831 1.391408 0.000000 6 C 1.558359 2.560274 2.912273 2.508875 1.514570 7 H 3.482273 2.154163 1.087703 2.159398 3.379460 8 H 2.219516 1.087455 2.148281 3.386825 3.813077 9 H 1.093522 2.160244 3.394663 3.852965 3.337374 10 H 1.097936 2.107235 2.947993 3.448471 3.267768 11 H 3.998810 3.379501 2.159392 1.087696 2.154241 12 H 3.540939 3.813138 3.386858 2.148366 1.087467 13 H 2.181769 3.267758 3.448585 2.948092 2.107320 14 H 2.209862 3.337254 3.852873 3.394705 2.160286 15 C 3.289955 3.011593 3.110637 2.777393 2.290232 16 C 2.940668 2.290916 2.777596 3.110723 3.011447 17 H 4.153539 3.718779 3.426060 2.824358 2.549513 18 H 3.616261 2.549949 2.824240 3.425802 3.718384 19 O 3.333520 3.720582 4.561786 4.561874 3.720546 20 C 3.028003 2.920543 3.877305 4.269652 3.841336 21 O 3.533610 3.401670 4.549724 5.195740 4.882239 22 C 3.566280 3.841630 4.269872 3.877687 2.920705 23 O 4.413691 4.882771 5.196262 4.550487 3.402332 6 7 8 9 10 6 C 0.000000 7 H 3.998799 0.000000 8 H 3.540922 2.477103 0.000000 9 H 2.209857 4.299735 2.502385 0.000000 10 H 2.181817 3.800735 2.575766 1.743432 0.000000 11 H 3.482330 2.479539 4.271776 4.935205 4.483420 12 H 2.219436 4.271833 4.884697 4.221565 4.216145 13 H 1.097931 4.483614 4.216273 2.904674 2.281094 14 H 1.093514 4.935096 4.221436 2.366398 2.904788 15 C 2.940044 3.831072 3.739261 3.496753 4.351464 16 C 3.290045 3.348329 2.674863 2.986836 3.968599 17 H 3.615889 3.980380 4.474459 4.504679 5.155036 18 H 4.153424 3.032770 2.632995 3.735337 4.523737 19 O 3.333400 5.400651 4.142382 2.791962 4.354949 20 C 3.566024 4.542982 3.067816 2.529810 4.029797 21 O 4.413094 5.094946 3.168171 2.809112 4.353614 22 C 3.027996 5.127201 4.531694 3.433529 4.629738 23 O 3.534124 6.089935 5.652549 4.302183 5.402841 11 12 13 14 15 11 H 0.000000 12 H 2.477296 0.000000 13 H 3.800809 2.575531 0.000000 14 H 4.299832 2.502384 1.743393 0.000000 15 C 3.348313 2.674394 3.967936 2.986073 0.000000 16 C 3.831138 3.739211 4.351606 3.496633 1.397886 17 H 3.033096 2.632666 4.523312 3.734764 1.080125 18 H 3.980088 4.474209 5.154987 4.504436 2.216406 19 O 5.400859 4.142549 4.354766 2.791710 2.330952 20 C 5.127066 4.531630 4.629489 3.433215 2.317791 21 O 6.089526 5.652290 5.402221 4.301604 3.494523 22 C 4.543525 3.068188 4.029699 2.529572 1.479452 23 O 5.095868 3.169080 4.354036 2.809473 2.437443 16 17 18 19 20 16 C 0.000000 17 H 2.216245 0.000000 18 H 1.080111 2.679361 0.000000 19 O 2.330903 3.305069 3.305120 0.000000 20 C 1.479385 3.319377 2.217416 1.400211 0.000000 21 O 2.437463 4.465693 2.815057 2.272473 1.202145 22 C 2.317687 2.217399 3.319380 1.400120 2.277177 23 O 3.494385 2.814890 4.465599 2.272438 3.414556 21 22 23 21 O 0.000000 22 C 3.414538 0.000000 23 O 4.485367 1.202146 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 1.035059 -0.779075 1.444192 2 6 0 1.410765 -1.367023 0.099974 3 6 0 2.333006 -0.701289 -0.701388 4 6 0 2.332821 0.702156 -0.701330 5 6 0 1.410168 1.367479 0.099964 6 6 0 1.034638 0.779284 1.444183 7 1 0 2.870267 -1.239234 -1.479247 8 1 0 1.284785 -2.442108 -0.004329 9 1 0 0.080405 -1.183344 1.792032 10 1 0 1.783691 -1.140269 2.161515 11 1 0 2.870061 1.240304 -1.479053 12 1 0 1.283987 2.442589 -0.003966 13 1 0 1.782984 1.140825 2.161622 14 1 0 0.079757 1.183054 1.791954 15 6 0 -0.413892 0.699136 -1.113002 16 6 0 -0.413847 -0.698750 -1.113492 17 1 0 -0.127097 1.340037 -1.933772 18 1 0 -0.126498 -1.339324 -1.934307 19 8 0 -2.036059 -0.000474 0.407674 20 6 0 -1.485972 -1.138874 -0.194025 21 8 0 -1.876075 -2.243110 0.077334 22 6 0 -1.486681 1.138303 -0.193746 23 8 0 -1.877707 2.242257 0.077438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958717 0.8576644 0.6606343 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 814.1708264554 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\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Exo TS\getting chk files to work\EXO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -612.679310932 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0092 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.03D-12 4.28D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.18D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -10.20925 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76802 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57097 Alpha occ. eigenvalues -- -0.53392 -0.50646 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29989 -0.27459 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21438 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61605 0.63704 0.64180 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69908 0.69965 0.73254 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82585 0.83833 0.84025 0.85385 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89333 0.91082 0.93356 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99969 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07038 1.07686 1.10062 1.10350 Alpha virt. eigenvalues -- 1.13320 1.16470 1.17526 1.21531 1.22875 Alpha virt. eigenvalues -- 1.24037 1.27619 1.33210 1.35505 1.38809 Alpha virt. eigenvalues -- 1.38850 1.39706 1.43768 1.47164 1.47350 Alpha virt. eigenvalues -- 1.48140 1.50625 1.51620 1.60112 1.62368 Alpha virt. eigenvalues -- 1.68558 1.70754 1.71615 1.73486 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78512 1.80425 1.80956 1.83291 Alpha virt. eigenvalues -- 1.84634 1.85161 1.85175 1.87086 1.89813 Alpha virt. eigenvalues -- 1.94860 1.95140 1.95991 1.98228 1.98761 Alpha virt. eigenvalues -- 2.04131 2.04615 2.06698 2.09128 2.09853 Alpha virt. eigenvalues -- 2.14603 2.15958 2.22484 2.22933 2.25725 Alpha virt. eigenvalues -- 2.25857 2.28493 2.29265 2.30830 2.36277 Alpha virt. eigenvalues -- 2.36521 2.40351 2.42319 2.44868 2.50044 Alpha virt. eigenvalues -- 2.52771 2.55806 2.58305 2.62666 2.64355 Alpha virt. eigenvalues -- 2.65717 2.65993 2.67470 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72313 2.81563 2.82335 2.90363 2.91252 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09372 3.14511 3.23548 Alpha virt. eigenvalues -- 4.04691 4.11120 4.12092 4.20152 4.28983 Alpha virt. eigenvalues -- 4.29799 4.37616 4.39942 4.48851 4.55242 Alpha virt. eigenvalues -- 4.58700 4.73814 4.97425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081281 0.381317 -0.031819 -0.029364 -0.033538 0.321507 2 C 0.381317 4.979735 0.538867 -0.039112 -0.022526 -0.033533 3 C -0.031819 0.538867 4.899078 0.514814 -0.039090 -0.029372 4 C -0.029364 -0.039112 0.514814 4.899062 0.538833 -0.031812 5 C -0.033538 -0.022526 -0.039090 0.538833 4.979818 0.381298 6 C 0.321507 -0.033533 -0.029372 -0.031812 0.381298 5.081280 7 H 0.005151 -0.048887 0.370490 -0.047985 0.005577 -0.000144 8 H -0.045511 0.364983 -0.039222 0.006560 0.000205 0.004806 9 H 0.360077 -0.031106 0.003526 0.000809 0.001459 -0.026272 10 H 0.376817 -0.038406 -0.006106 0.001710 0.001985 -0.032828 11 H -0.000144 0.005578 -0.047984 0.370496 -0.048890 0.005150 12 H 0.004806 0.000205 0.006561 -0.039218 0.364985 -0.045516 13 H -0.032830 0.001986 0.001709 -0.006103 -0.038399 0.376811 14 H -0.026271 0.001457 0.000809 0.003525 -0.031110 0.360091 15 C -0.009481 -0.016537 -0.028573 -0.010279 0.099065 -0.004651 16 C -0.004643 0.099020 -0.010263 -0.028564 -0.016556 -0.009485 17 H 0.000096 0.000916 -0.000017 -0.004744 -0.010221 0.000909 18 H 0.000907 -0.010190 -0.004732 -0.000018 0.000914 0.000096 19 O 0.001220 -0.001345 -0.000002 -0.000002 -0.001346 0.001220 20 C -0.004076 -0.001989 0.000626 0.000411 -0.000145 0.000601 21 O -0.003713 -0.000626 0.000157 0.000003 0.000014 0.000024 22 C 0.000599 -0.000146 0.000412 0.000631 -0.001990 -0.004083 23 O 0.000024 0.000013 0.000003 0.000156 -0.000620 -0.003708 7 8 9 10 11 12 1 C 0.005151 -0.045511 0.360077 0.376817 -0.000144 0.004806 2 C -0.048887 0.364983 -0.031106 -0.038406 0.005578 0.000205 3 C 0.370490 -0.039222 0.003526 -0.006106 -0.047984 0.006561 4 C -0.047985 0.006560 0.000809 0.001710 0.370496 -0.039218 5 C 0.005577 0.000205 0.001459 0.001985 -0.048890 0.364985 6 C -0.000144 0.004806 -0.026272 -0.032828 0.005150 -0.045516 7 H 0.585946 -0.006822 -0.000168 -0.000045 -0.006812 -0.000125 8 H -0.006822 0.562626 -0.000900 -0.000808 -0.000125 -0.000003 9 H -0.000168 -0.000900 0.544446 -0.035938 0.000013 -0.000129 10 H -0.000045 -0.000808 -0.035938 0.572283 -0.000004 -0.000103 11 H -0.006812 -0.000125 0.000013 -0.000004 0.585939 -0.006820 12 H -0.000125 -0.000003 -0.000129 -0.000103 -0.006820 0.562664 13 H -0.000004 -0.000103 0.003827 -0.012213 -0.000045 -0.000812 14 H 0.000013 -0.000129 -0.008528 0.003828 -0.000168 -0.000897 15 C -0.000162 0.001321 0.000912 0.000118 0.000790 -0.011810 16 C 0.000790 -0.011795 -0.008213 0.001862 -0.000162 0.001324 17 H -0.000002 -0.000033 -0.000021 0.000005 0.000776 -0.000685 18 H 0.000777 -0.000683 0.000148 -0.000035 -0.000003 -0.000033 19 O 0.000000 0.000042 -0.000005 0.000040 0.000000 0.000042 20 C -0.000021 -0.000330 0.007956 0.000185 0.000006 -0.000007 21 O -0.000001 0.002163 0.004256 -0.000021 0.000000 0.000000 22 C 0.000006 -0.000007 -0.000193 -0.000058 -0.000021 -0.000329 23 O 0.000000 0.000000 -0.000013 -0.000001 -0.000001 0.002158 13 14 15 16 17 18 1 C -0.032830 -0.026271 -0.009481 -0.004643 0.000096 0.000907 2 C 0.001986 0.001457 -0.016537 0.099020 0.000916 -0.010190 3 C 0.001709 0.000809 -0.028573 -0.010263 -0.000017 -0.004732 4 C -0.006103 0.003525 -0.010279 -0.028564 -0.004744 -0.000018 5 C -0.038399 -0.031110 0.099065 -0.016556 -0.010221 0.000914 6 C 0.376811 0.360091 -0.004651 -0.009485 0.000909 0.000096 7 H -0.000004 0.000013 -0.000162 0.000790 -0.000002 0.000777 8 H -0.000103 -0.000129 0.001321 -0.011795 -0.000033 -0.000683 9 H 0.003827 -0.008528 0.000912 -0.008213 -0.000021 0.000148 10 H -0.012213 0.003828 0.000118 0.001862 0.000005 -0.000035 11 H -0.000045 -0.000168 0.000790 -0.000162 0.000776 -0.000003 12 H -0.000812 -0.000897 -0.011810 0.001324 -0.000685 -0.000033 13 H 0.572301 -0.035943 0.001866 0.000118 -0.000035 0.000005 14 H -0.035943 0.544459 -0.008225 0.000913 0.000149 -0.000021 15 C 0.001866 -0.008225 5.385567 0.356871 0.365873 -0.031300 16 C 0.000118 0.000913 0.356871 5.385360 -0.031305 0.365870 17 H -0.000035 0.000149 0.365873 -0.031305 0.528300 -0.002776 18 H 0.000005 -0.000021 -0.031300 0.365870 -0.002776 0.528262 19 O 0.000040 -0.000004 -0.098228 -0.098229 0.002656 0.002656 20 C -0.000058 -0.000192 -0.029132 0.327401 0.004090 -0.029698 21 O -0.000001 -0.000014 0.003832 -0.074050 -0.000034 0.000188 22 C 0.000185 0.007968 0.327267 -0.029113 -0.029702 0.004091 23 O -0.000021 0.004246 -0.074055 0.003832 0.000191 -0.000034 19 20 21 22 23 1 C 0.001220 -0.004076 -0.003713 0.000599 0.000024 2 C -0.001345 -0.001989 -0.000626 -0.000146 0.000013 3 C -0.000002 0.000626 0.000157 0.000412 0.000003 4 C -0.000002 0.000411 0.000003 0.000631 0.000156 5 C -0.001346 -0.000145 0.000014 -0.001990 -0.000620 6 C 0.001220 0.000601 0.000024 -0.004083 -0.003708 7 H 0.000000 -0.000021 -0.000001 0.000006 0.000000 8 H 0.000042 -0.000330 0.002163 -0.000007 0.000000 9 H -0.000005 0.007956 0.004256 -0.000193 -0.000013 10 H 0.000040 0.000185 -0.000021 -0.000058 -0.000001 11 H 0.000000 0.000006 0.000000 -0.000021 -0.000001 12 H 0.000042 -0.000007 0.000000 -0.000329 0.002158 13 H 0.000040 -0.000058 -0.000001 0.000185 -0.000021 14 H -0.000004 -0.000192 -0.000014 0.007968 0.004246 15 C -0.098228 -0.029132 0.003832 0.327267 -0.074055 16 C -0.098229 0.327401 -0.074050 -0.029113 0.003832 17 H 0.002656 0.004090 -0.000034 -0.029702 0.000191 18 H 0.002656 -0.029698 0.000188 0.004091 -0.000034 19 O 8.376135 0.209104 -0.063853 0.209128 -0.063855 20 C 0.209104 4.324070 0.590908 -0.024541 -0.000008 21 O -0.063853 0.590908 7.998556 -0.000007 -0.000030 22 C 0.209128 -0.024541 -0.000007 4.324152 0.590941 23 O -0.063855 -0.000008 -0.000030 0.590941 7.998500 Mulliken charges: 1 1 C -0.312412 2 C -0.129675 3 C -0.099871 4 C -0.099808 5 C -0.129720 6 C -0.312388 7 H 0.142427 8 H 0.163764 9 H 0.184056 10 H 0.167736 11 H 0.142430 12 H 0.163740 13 H 0.167719 14 H 0.184044 15 C -0.221049 16 C -0.220984 17 H 0.175615 18 H 0.175608 19 O -0.475414 20 C 0.624839 21 O -0.457749 22 C 0.624809 23 O -0.457718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039379 2 C 0.034089 3 C 0.042557 4 C 0.042622 5 C 0.034020 6 C 0.039375 15 C -0.045434 16 C -0.045376 19 O -0.475414 20 C 0.624839 21 O -0.457749 22 C 0.624809 23 O -0.457718 APT charges: 1 1 C 0.047604 2 C 0.073358 3 C -0.068603 4 C -0.068556 5 C 0.073126 6 C 0.047735 7 H 0.031948 8 H 0.003952 9 H 0.012531 10 H -0.011297 11 H 0.031961 12 H 0.003946 13 H -0.011317 14 H 0.012513 15 C -0.129542 16 C -0.129988 17 H 0.019669 18 H 0.019791 19 O -0.751401 20 C 1.096964 21 O -0.700611 22 C 1.096783 23 O -0.700567 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048838 2 C 0.077310 3 C -0.036654 4 C -0.036595 5 C 0.077072 6 C 0.048931 15 C -0.109873 16 C -0.110197 19 O -0.751401 20 C 1.096964 21 O -0.700611 22 C 1.096783 23 O -0.700567 Electronic spatial extent (au): = 1897.9223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3048 Y= 0.0012 Z= -1.6316 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7953 ZZ= -68.4198 XY= 0.0018 XZ= 1.7996 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2121 YY= -4.5817 ZZ= 8.7938 XY= 0.0018 XZ= 1.7996 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6027 YYY= 0.0177 ZZZ= 0.8669 XYY= 26.9234 XXY= -0.0189 XXZ= -10.7846 XZZ= -0.2114 YZZ= -0.0019 YYZ= -4.0884 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8583 YYYY= -844.9376 ZZZZ= -410.8922 XXXY= 0.0443 XXXZ= -8.2127 YYYX= -0.0101 YYYZ= -0.0005 ZZZX= -4.2209 ZZZY= 0.0030 XXYY= -374.7067 XXZZ= -253.5989 YYZZ= -189.1904 XXYZ= -0.0043 YYXZ= -0.9313 ZZXY= -0.0030 N-N= 8.141708264554D+02 E-N=-3.055694903776D+03 KE= 6.071048142294D+02 Exact polarizability: 125.188 0.000 122.748 -4.414 -0.001 86.867 Approx polarizability: 224.826 0.008 242.571 -7.541 -0.003 134.571 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.4860 -13.9775 -11.7705 0.0004 0.0006 0.0009 Low frequencies --- 2.7411 53.2635 109.0835 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1549515 16.5143586 7.6586472 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.4859 53.1484 109.0790 Red. masses -- 7.7836 4.6171 5.9095 Frc consts -- 0.9224 0.0077 0.0414 IR Inten -- 5.5099 0.4096 0.0649 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.10 0.19 0.05 0.07 0.01 0.04 2 6 0.33 -0.09 0.18 -0.11 0.04 0.11 0.26 -0.02 0.11 3 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 0.12 0.09 0.05 4 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 -0.12 0.09 -0.05 5 6 0.33 0.09 0.18 0.11 0.04 -0.11 -0.26 -0.02 -0.11 6 6 0.01 0.00 0.02 0.10 0.19 -0.05 -0.07 0.01 -0.04 7 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 0.21 0.12 0.09 8 1 0.19 -0.07 0.10 -0.17 0.04 0.21 0.39 -0.03 0.14 9 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 0.07 -0.06 -0.04 10 1 -0.11 0.03 0.17 -0.18 0.15 0.11 0.02 0.12 0.15 11 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 -0.21 0.12 -0.09 12 1 0.19 0.07 0.10 0.17 0.04 -0.21 -0.39 -0.03 -0.14 13 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 -0.02 0.12 -0.15 14 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 -0.07 -0.06 0.04 15 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 0.05 -0.09 0.00 16 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 -0.05 -0.09 0.00 17 1 0.12 0.07 0.04 -0.06 0.06 0.04 -0.02 -0.12 -0.05 18 1 0.12 -0.07 0.04 0.06 0.06 -0.04 0.02 -0.12 0.05 19 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 20 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 -0.08 -0.03 -0.04 21 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.24 0.01 -0.10 22 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 0.08 -0.03 0.04 23 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.24 0.01 0.10 4 5 6 A A A Frequencies -- 135.7000 161.6041 181.5996 Red. masses -- 8.0291 6.4378 13.9116 Frc consts -- 0.0871 0.0991 0.2703 IR Inten -- 5.6994 0.2085 1.0044 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 2 6 0.16 0.00 0.03 -0.19 0.14 -0.17 -0.06 0.00 0.01 3 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 4 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 5 6 0.15 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 6 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 7 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 8 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 9 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 10 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 11 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 12 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 13 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 14 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 15 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 16 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 17 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 18 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 19 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 20 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 21 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 22 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 23 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 7 8 9 A A A Frequencies -- 223.3941 237.9316 364.2180 Red. masses -- 1.8670 3.7386 3.1223 Frc consts -- 0.0549 0.1247 0.2440 IR Inten -- 0.0025 2.1634 2.9974 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 2 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 3 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 4 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 5 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 6 6 -0.16 0.02 -0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 7 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 8 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 9 1 0.32 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 10 1 0.41 0.22 -0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 11 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 12 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 13 1 -0.41 0.22 0.10 -0.22 -0.01 -0.04 0.32 0.00 -0.15 14 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 15 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 16 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 17 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 18 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 19 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 20 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 21 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 22 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 23 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 10 11 12 A A A Frequencies -- 406.8806 414.3102 527.9565 Red. masses -- 9.8444 5.9024 3.6636 Frc consts -- 0.9602 0.5969 0.6017 IR Inten -- 7.9835 0.1983 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 0.10 -0.04 0.03 0.12 -0.14 2 6 0.06 0.00 0.05 0.02 0.02 -0.03 -0.01 -0.01 -0.14 3 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 0.21 -0.13 0.03 4 6 -0.06 0.00 -0.08 0.07 0.00 0.10 -0.21 -0.13 -0.03 5 6 0.06 0.00 0.05 -0.02 0.02 0.03 0.01 -0.01 0.14 6 6 -0.04 0.00 0.03 -0.03 0.10 0.04 -0.03 0.12 0.14 7 1 -0.18 -0.01 -0.15 -0.15 0.04 -0.18 0.48 -0.07 0.18 8 1 0.12 -0.01 0.10 -0.07 0.03 0.01 -0.03 -0.03 0.07 9 1 -0.08 0.00 -0.08 0.06 0.06 0.00 0.09 0.06 -0.06 10 1 -0.12 -0.01 0.11 0.08 0.12 -0.08 0.12 0.08 -0.26 11 1 -0.18 0.01 -0.15 0.14 0.04 0.18 -0.48 -0.07 -0.18 12 1 0.12 0.01 0.10 0.07 0.03 -0.01 0.03 -0.03 -0.07 13 1 -0.12 0.01 0.11 -0.08 0.12 0.08 -0.12 0.08 0.26 14 1 -0.08 0.00 -0.08 -0.07 0.06 0.00 -0.09 0.06 0.06 15 6 0.17 0.03 -0.09 0.26 0.02 0.25 -0.02 -0.01 0.01 16 6 0.18 -0.03 -0.09 -0.26 0.02 -0.26 0.02 -0.01 -0.01 17 1 0.24 -0.01 -0.11 0.23 0.15 0.34 0.03 0.02 0.06 18 1 0.24 0.01 -0.10 -0.22 0.15 -0.35 -0.03 0.02 -0.06 19 8 0.21 0.00 -0.24 0.00 -0.05 0.00 0.00 0.01 0.00 20 6 0.07 0.02 -0.10 -0.13 -0.07 -0.11 0.01 0.01 -0.02 21 8 -0.26 0.23 0.26 -0.03 -0.05 0.13 0.01 0.01 0.00 22 6 0.07 -0.02 -0.10 0.13 -0.07 0.11 -0.01 0.01 0.02 23 8 -0.26 -0.23 0.26 0.03 -0.05 -0.13 -0.01 0.01 0.00 13 14 15 A A A Frequencies -- 559.1719 592.3732 601.3722 Red. masses -- 3.5234 6.2086 4.8693 Frc consts -- 0.6491 1.2836 1.0375 IR Inten -- 0.1522 0.1997 10.0563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.08 -0.06 0.06 0.20 0.01 0.03 -0.01 2 6 -0.13 0.06 0.02 0.01 0.33 0.02 0.05 -0.02 0.01 3 6 0.06 0.08 0.21 0.15 0.03 -0.18 -0.02 -0.04 -0.07 4 6 -0.06 0.08 -0.21 0.15 -0.03 -0.18 0.02 -0.04 0.07 5 6 0.13 0.06 -0.02 0.01 -0.33 0.02 -0.05 -0.02 -0.01 6 6 0.01 -0.11 -0.08 -0.06 -0.06 0.20 -0.01 0.02 0.01 7 1 0.21 -0.04 0.39 0.04 -0.22 -0.08 -0.10 0.00 -0.16 8 1 0.00 0.05 -0.07 0.04 0.32 0.09 -0.04 -0.01 0.00 9 1 0.06 -0.12 0.27 -0.10 -0.04 -0.03 -0.03 0.03 -0.10 10 1 0.18 -0.07 -0.09 -0.14 -0.12 0.20 -0.07 0.01 0.06 11 1 -0.21 -0.04 -0.39 0.04 0.22 -0.08 0.10 0.00 0.16 12 1 0.00 0.05 0.07 0.04 -0.32 0.09 0.04 -0.01 0.00 13 1 -0.18 -0.07 0.09 -0.14 0.12 0.20 0.07 0.01 -0.06 14 1 -0.06 -0.12 -0.27 -0.10 0.04 -0.03 0.03 0.03 0.10 15 6 0.00 0.06 0.06 -0.05 0.02 -0.04 -0.21 0.12 0.04 16 6 0.00 0.06 -0.06 -0.05 -0.02 -0.04 0.21 0.12 -0.04 17 1 -0.04 0.16 0.13 -0.07 -0.02 -0.09 -0.40 0.32 0.13 18 1 0.04 0.16 -0.13 -0.07 0.02 -0.09 0.40 0.33 -0.13 19 8 0.00 -0.05 0.00 0.04 0.00 0.02 0.00 -0.13 0.00 20 6 -0.03 -0.04 -0.06 -0.06 -0.07 -0.05 0.15 -0.11 -0.10 21 8 -0.04 0.00 0.06 0.00 -0.09 0.02 -0.14 0.06 0.12 22 6 0.03 -0.04 0.06 -0.06 0.07 -0.05 -0.15 -0.11 0.10 23 8 0.04 0.00 -0.06 0.00 0.09 0.02 0.14 0.06 -0.12 16 17 18 A A A Frequencies -- 627.5954 708.6823 732.6008 Red. masses -- 9.6956 7.9197 5.8797 Frc consts -- 2.2500 2.3435 1.8592 IR Inten -- 3.0320 26.6638 5.3736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.06 0.01 0.00 -0.01 0.03 0.01 -0.02 2 6 -0.02 0.13 -0.01 0.03 0.01 -0.01 0.00 -0.04 0.01 3 6 0.06 0.00 -0.03 0.05 -0.04 -0.01 -0.04 0.01 -0.02 4 6 0.06 0.00 -0.03 -0.05 -0.04 0.01 -0.04 -0.01 -0.02 5 6 -0.02 -0.13 -0.01 -0.03 0.01 0.01 0.00 0.04 0.01 6 6 -0.02 -0.02 0.07 -0.01 0.00 0.01 0.03 -0.01 -0.02 7 1 -0.04 -0.07 -0.05 0.07 -0.01 -0.01 0.23 -0.01 0.18 8 1 -0.13 0.14 -0.05 -0.15 0.04 -0.08 0.22 -0.08 0.15 9 1 -0.01 -0.05 0.03 -0.02 0.00 -0.09 -0.01 0.06 -0.06 10 1 -0.01 -0.03 0.03 -0.06 -0.01 0.05 -0.02 -0.03 0.02 11 1 -0.04 0.07 -0.05 -0.07 -0.01 0.01 0.23 0.01 0.18 12 1 -0.13 -0.14 -0.05 0.16 0.04 0.08 0.22 0.08 0.15 13 1 0.00 0.03 0.03 0.06 -0.01 -0.05 -0.02 0.03 0.02 14 1 -0.01 0.05 0.03 0.02 0.00 0.09 -0.01 -0.06 -0.06 15 6 0.00 -0.05 -0.06 0.13 0.35 -0.15 0.06 0.02 0.07 16 6 0.00 0.05 -0.06 -0.13 0.35 0.15 0.06 -0.02 0.07 17 1 -0.25 0.22 0.07 -0.01 0.28 -0.26 0.30 0.01 0.16 18 1 -0.25 -0.22 0.07 0.01 0.28 0.26 0.30 -0.01 0.16 19 8 -0.21 0.00 0.12 0.00 -0.11 0.00 0.08 0.00 0.19 20 6 0.03 0.35 0.07 -0.09 -0.04 0.28 -0.29 0.07 -0.28 21 8 0.10 0.36 -0.08 -0.10 -0.17 0.01 0.09 0.03 0.05 22 6 0.03 -0.35 0.07 0.09 -0.04 -0.28 -0.28 -0.07 -0.28 23 8 0.10 -0.36 -0.08 0.10 -0.17 -0.01 0.09 -0.03 0.05 19 20 21 A A A Frequencies -- 744.2836 764.9929 827.1617 Red. masses -- 1.1992 7.0339 1.3148 Frc consts -- 0.3914 2.4253 0.5300 IR Inten -- 54.3660 5.7074 9.2382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.04 0.01 -0.02 0.05 -0.04 0.06 2 6 0.00 -0.02 0.00 -0.03 -0.03 -0.01 -0.01 -0.06 -0.03 3 6 -0.05 0.01 -0.05 -0.04 0.03 0.03 0.01 0.00 0.00 4 6 -0.05 -0.01 -0.05 0.04 0.03 -0.03 0.01 0.00 0.00 5 6 0.00 0.02 0.00 0.03 -0.03 0.01 -0.01 0.06 -0.03 6 6 -0.01 -0.01 0.02 0.04 0.01 0.02 0.05 0.04 0.06 7 1 0.37 -0.07 0.30 0.06 -0.02 0.13 -0.01 0.07 -0.07 8 1 0.38 -0.09 0.23 0.14 -0.05 0.05 -0.02 -0.06 -0.08 9 1 0.02 -0.01 0.07 0.01 0.02 0.14 -0.15 0.21 -0.21 10 1 0.04 0.01 -0.03 0.05 0.00 -0.12 -0.24 -0.28 0.25 11 1 0.37 0.07 0.30 -0.06 -0.02 -0.13 -0.01 -0.07 -0.07 12 1 0.38 0.09 0.23 -0.14 -0.05 -0.05 -0.02 0.06 -0.08 13 1 0.04 -0.01 -0.03 -0.05 0.00 0.12 -0.24 0.28 0.25 14 1 0.02 0.01 0.07 -0.01 0.02 -0.14 -0.15 -0.21 -0.21 15 6 -0.01 0.01 -0.02 0.12 -0.03 0.18 0.02 0.02 -0.01 16 6 -0.01 -0.01 -0.02 -0.12 -0.03 -0.18 0.02 -0.02 -0.01 17 1 -0.19 -0.01 -0.10 0.30 -0.07 0.23 -0.32 -0.08 -0.22 18 1 -0.19 0.01 -0.10 -0.30 -0.07 -0.23 -0.32 0.08 -0.22 19 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 20 6 0.03 0.00 0.03 0.36 -0.04 0.26 -0.01 0.00 -0.01 21 8 0.00 0.00 -0.01 -0.07 0.05 -0.07 0.00 0.00 0.00 22 6 0.03 0.00 0.03 -0.36 -0.04 -0.27 -0.01 0.00 -0.01 23 8 0.00 0.00 -0.01 0.07 0.05 0.08 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.2097 838.6267 873.7410 Red. masses -- 2.4912 1.6049 1.4842 Frc consts -- 1.0313 0.6650 0.6676 IR Inten -- 0.5396 0.6079 8.0523 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 -0.12 0.03 -0.03 0.05 -0.02 0.03 -0.05 2 6 -0.03 0.10 0.06 0.02 0.08 0.01 0.01 0.02 0.04 3 6 -0.05 0.01 0.05 0.10 -0.04 0.01 0.02 0.01 0.04 4 6 -0.05 -0.01 0.05 -0.10 -0.04 -0.01 0.02 -0.01 0.04 5 6 -0.03 -0.09 0.06 -0.02 0.08 -0.01 0.01 -0.02 0.04 6 6 0.10 -0.16 -0.12 -0.03 -0.03 -0.05 -0.02 -0.03 -0.05 7 1 -0.02 -0.04 0.11 -0.16 0.01 -0.20 -0.28 0.04 -0.19 8 1 -0.01 0.08 0.27 -0.50 0.17 -0.27 0.17 -0.01 0.15 9 1 -0.08 0.42 -0.31 -0.02 -0.03 -0.10 0.08 -0.10 0.08 10 1 -0.19 -0.13 0.04 -0.07 -0.04 0.15 0.11 0.18 -0.12 11 1 -0.02 0.04 0.11 0.16 0.01 0.20 -0.28 -0.04 -0.19 12 1 -0.01 -0.08 0.27 0.50 0.17 0.26 0.17 0.01 0.16 13 1 -0.19 0.13 0.04 0.07 -0.04 -0.15 0.11 -0.18 -0.12 14 1 -0.08 -0.42 -0.31 0.02 -0.03 0.10 0.08 0.10 0.08 15 6 -0.01 0.00 0.00 0.04 -0.03 0.03 0.07 0.02 -0.04 16 6 -0.01 0.00 0.00 -0.04 -0.03 -0.03 0.07 -0.02 -0.04 17 1 0.04 0.03 0.04 -0.10 -0.08 -0.07 -0.35 -0.10 -0.30 18 1 0.04 -0.03 0.04 0.10 -0.08 0.07 -0.36 0.10 -0.31 19 8 0.00 0.00 -0.01 0.00 0.04 0.00 -0.05 0.00 0.06 20 6 0.02 0.00 0.02 0.04 -0.02 0.00 -0.03 -0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 22 6 0.02 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 25 26 27 A A A Frequencies -- 893.1558 897.7876 910.4927 Red. masses -- 3.7214 3.8534 2.7053 Frc consts -- 1.7491 1.8300 1.3214 IR Inten -- 2.8373 101.9447 17.2246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 2 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 3 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 4 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 5 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 6 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 7 1 -0.12 0.01 -0.08 -0.08 -0.12 0.10 0.15 0.21 -0.10 8 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 9 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 10 1 0.05 0.11 -0.04 0.08 -0.09 -0.24 -0.06 0.16 0.24 11 1 -0.12 -0.01 -0.08 0.08 -0.13 -0.10 -0.15 0.21 0.10 12 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 13 1 0.05 -0.10 -0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 14 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 15 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 16 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 17 1 -0.53 -0.22 -0.10 -0.47 -0.01 -0.19 0.16 0.18 0.23 18 1 -0.54 0.22 -0.10 0.45 0.00 0.18 -0.16 0.18 -0.23 19 8 0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 20 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 21 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 22 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.03 0.01 -0.05 -0.01 23 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0407 981.1350 985.6721 Red. masses -- 1.4994 1.7819 1.3183 Frc consts -- 0.8092 1.0106 0.7546 IR Inten -- 2.9282 8.9328 1.2104 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.01 -0.03 0.07 0.01 -0.05 0.01 2 6 0.01 0.08 0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 3 6 0.01 -0.03 0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 4 6 -0.01 -0.03 -0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 5 6 -0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 6 6 -0.04 -0.02 0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 7 1 -0.12 -0.11 -0.03 0.54 -0.12 0.34 -0.23 0.11 -0.16 8 1 0.05 0.06 0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 9 1 0.01 -0.11 -0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 10 1 -0.04 -0.10 0.03 -0.04 -0.07 0.11 -0.01 -0.18 -0.03 11 1 0.12 -0.11 0.03 -0.54 -0.12 -0.34 -0.23 -0.11 -0.16 12 1 -0.06 0.06 -0.15 0.02 0.09 -0.05 0.52 0.06 0.10 13 1 0.04 -0.10 -0.03 0.04 -0.06 -0.12 -0.01 0.18 -0.03 14 1 -0.01 -0.11 0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 15 6 -0.08 -0.01 0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 16 6 0.08 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 17 1 0.42 0.22 0.38 -0.05 -0.04 -0.04 0.12 0.17 0.17 18 1 -0.41 0.22 -0.38 0.05 -0.04 0.04 0.12 -0.17 0.17 19 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 20 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 0.01 21 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1023.5690 1026.6697 1054.1461 Red. masses -- 1.6777 2.5312 1.8296 Frc consts -- 1.0356 1.5720 1.1979 IR Inten -- 3.3609 5.1305 5.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.07 -0.03 0.14 0.06 0.15 0.01 0.01 2 6 0.04 -0.08 0.04 -0.06 -0.12 -0.03 -0.08 -0.02 -0.06 3 6 -0.08 0.06 0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 4 6 0.08 0.06 -0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 5 6 -0.04 -0.08 -0.04 -0.06 0.12 -0.03 0.08 -0.02 0.06 6 6 -0.05 0.03 0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 7 1 0.19 -0.03 0.29 -0.07 -0.04 -0.24 -0.05 0.00 0.03 8 1 -0.47 0.01 -0.29 -0.04 -0.17 0.32 0.21 -0.07 0.11 9 1 0.03 0.02 -0.14 -0.04 0.31 0.25 -0.04 0.12 -0.39 10 1 -0.04 0.03 0.03 0.00 0.14 0.02 -0.22 -0.06 0.36 11 1 -0.19 -0.03 -0.29 -0.08 0.04 -0.24 0.05 0.00 -0.03 12 1 0.47 0.01 0.29 -0.03 0.17 0.33 -0.21 -0.07 -0.11 13 1 0.04 0.03 -0.03 0.00 -0.14 0.02 0.22 -0.06 -0.36 14 1 -0.03 0.02 0.14 -0.04 -0.31 0.25 0.04 0.12 0.39 15 6 -0.03 -0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 16 6 0.03 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 17 1 0.08 0.06 0.10 0.05 0.18 0.14 -0.20 -0.03 -0.07 18 1 -0.08 0.06 -0.10 0.05 -0.17 0.14 0.20 -0.03 0.07 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8573 1074.9392 1114.3725 Red. masses -- 1.2654 2.3386 1.7270 Frc consts -- 0.8517 1.5921 1.2636 IR Inten -- 9.0238 17.9076 0.9170 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 0.11 0.05 2 6 0.01 0.00 0.03 -0.01 0.00 -0.01 0.05 0.01 -0.06 3 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.05 0.10 0.03 4 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.05 -0.10 0.03 5 6 0.01 0.00 0.03 0.01 0.00 0.01 0.05 -0.01 -0.06 6 6 0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 -0.11 0.05 7 1 0.04 0.02 0.03 -0.01 -0.02 0.04 0.14 0.44 -0.07 8 1 -0.13 0.02 -0.03 0.03 -0.01 -0.02 0.08 0.04 -0.35 9 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 -0.01 0.15 0.12 10 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 -0.01 0.27 0.11 11 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 0.14 -0.44 -0.07 12 1 -0.13 -0.03 -0.03 -0.03 -0.01 0.02 0.08 -0.04 -0.35 13 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 -0.01 -0.27 0.11 14 1 0.02 0.09 -0.06 0.01 0.04 0.08 -0.01 -0.15 0.12 15 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 16 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 17 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 -0.01 0.02 0.01 18 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 -0.01 -0.02 0.01 19 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 20 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 22 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4738 1186.6425 1233.3344 Red. masses -- 1.1872 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6778 2.1336 7.9074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.04 0.01 0.00 2 6 -0.05 -0.03 0.05 -0.02 0.00 0.01 -0.04 -0.01 -0.02 3 6 0.02 0.03 -0.02 0.01 0.02 -0.01 0.00 -0.02 0.01 4 6 -0.02 0.03 0.02 0.01 -0.02 -0.01 0.00 0.02 0.01 5 6 0.05 -0.03 -0.05 -0.02 0.00 0.01 -0.04 0.01 -0.02 6 6 -0.01 -0.01 0.01 0.01 0.01 0.00 0.04 -0.01 0.00 7 1 0.16 0.35 -0.15 0.18 0.40 -0.16 -0.08 -0.19 0.07 8 1 -0.28 -0.05 0.46 -0.17 -0.02 0.36 0.12 -0.03 -0.05 9 1 0.01 -0.05 -0.04 0.05 -0.27 -0.19 0.06 -0.22 -0.21 10 1 0.00 -0.11 -0.04 -0.02 0.00 0.04 -0.11 0.43 0.36 11 1 -0.17 0.36 0.15 0.18 -0.40 -0.16 -0.08 0.19 0.07 12 1 0.28 -0.05 -0.47 -0.16 0.02 0.36 0.12 0.03 -0.05 13 1 0.00 -0.11 0.04 -0.02 0.00 0.04 -0.11 -0.43 0.36 14 1 -0.01 -0.05 0.04 0.05 0.27 -0.19 0.06 0.22 -0.21 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 17 1 0.01 -0.02 -0.01 0.07 -0.06 -0.02 0.07 -0.04 -0.02 18 1 -0.02 -0.02 0.01 0.07 0.06 -0.02 0.07 0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.6319 1288.9891 1317.1694 Red. masses -- 7.3473 1.0896 2.0471 Frc consts -- 6.9561 1.0667 2.0926 IR Inten -- 296.3272 1.8946 7.0104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 2 6 0.04 0.01 -0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 3 6 -0.03 -0.02 0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 4 6 -0.03 0.02 0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 5 6 0.04 -0.01 -0.04 0.02 0.00 0.01 0.05 0.02 -0.10 6 6 -0.02 -0.03 0.02 0.05 0.00 0.01 -0.01 -0.12 0.08 7 1 0.03 0.03 0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 8 1 -0.10 0.02 0.08 0.00 -0.01 0.03 -0.04 -0.01 -0.01 9 1 0.01 -0.04 0.03 0.07 -0.43 -0.16 0.08 -0.42 -0.30 10 1 0.02 -0.27 -0.16 -0.04 0.48 0.21 0.05 -0.28 -0.19 11 1 0.03 -0.03 0.02 -0.02 0.03 0.00 -0.09 0.14 0.09 12 1 -0.10 -0.02 0.08 0.00 -0.01 -0.03 -0.04 0.01 -0.01 13 1 0.02 0.27 -0.16 0.04 0.48 -0.21 0.05 0.28 -0.19 14 1 0.01 0.04 0.03 -0.07 -0.43 0.15 0.08 0.42 -0.30 15 6 0.13 -0.08 -0.10 0.00 0.00 0.01 0.01 -0.03 0.02 16 6 0.13 0.08 -0.10 0.00 0.00 -0.01 0.01 0.03 0.02 17 1 0.15 -0.21 -0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 18 1 0.15 0.21 -0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 19 8 0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 0.02 20 6 -0.29 0.17 0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 21 8 0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 22 6 -0.29 -0.17 0.28 0.00 0.00 0.00 0.02 0.02 -0.04 23 8 0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3342 1369.9626 1405.9471 Red. masses -- 1.7266 1.3203 1.5945 Frc consts -- 1.8330 1.4599 1.8570 IR Inten -- 1.3363 1.0249 2.1891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.08 0.06 -0.03 0.05 0.09 2 6 -0.01 0.00 0.00 -0.02 -0.01 0.03 0.04 -0.04 -0.09 3 6 -0.01 0.00 0.00 -0.02 -0.03 0.02 0.01 0.06 0.00 4 6 0.01 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.06 0.00 5 6 0.01 0.00 0.00 0.02 -0.01 -0.03 -0.04 -0.04 0.09 6 6 0.00 0.00 0.00 0.01 0.08 -0.06 0.03 0.05 -0.09 7 1 0.02 0.03 0.00 0.11 0.24 -0.09 -0.20 -0.38 0.15 8 1 0.00 0.00 0.02 0.16 -0.01 -0.29 -0.20 -0.05 0.30 9 1 0.01 -0.04 -0.01 0.06 -0.34 -0.23 0.01 -0.24 -0.14 10 1 -0.01 0.03 0.02 0.04 -0.30 -0.18 0.05 -0.19 -0.11 11 1 -0.02 0.03 0.00 -0.11 0.24 0.09 0.20 -0.38 -0.15 12 1 0.00 0.00 -0.02 -0.16 -0.01 0.29 0.20 -0.05 -0.30 13 1 0.01 0.03 -0.02 -0.04 -0.30 0.18 -0.05 -0.19 0.11 14 1 -0.01 -0.04 0.01 -0.06 -0.34 0.23 -0.01 -0.24 0.14 15 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.23 0.58 0.26 0.00 -0.01 0.00 -0.02 0.00 -0.01 18 1 0.23 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.3055 1479.2880 1523.9980 Red. masses -- 2.9884 1.9504 1.1302 Frc consts -- 3.6020 2.5146 1.5466 IR Inten -- 19.7313 3.0431 8.9340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 2 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 3 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 4 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 5 6 -0.01 0.06 0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 6 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 7 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 8 1 0.03 -0.03 -0.27 0.30 -0.01 -0.44 0.02 -0.01 -0.03 9 1 0.06 -0.20 -0.13 0.05 -0.15 -0.14 0.25 -0.22 0.38 10 1 0.02 -0.23 -0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 11 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 12 1 0.03 0.03 -0.27 0.30 0.01 -0.44 -0.02 -0.01 0.03 13 1 0.02 0.24 -0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 14 1 0.06 0.20 -0.13 0.05 0.15 -0.14 -0.25 -0.22 -0.38 15 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 16 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 17 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 18 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 22 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.7125 1557.5992 1589.4261 Red. masses -- 1.8610 1.6777 3.1814 Frc consts -- 2.5859 2.3982 4.7353 IR Inten -- 8.6100 0.7803 10.5020 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.04 -0.01 0.00 0.05 0.02 0.00 -0.02 2 6 -0.02 -0.05 0.02 -0.03 -0.05 0.03 -0.13 -0.08 0.15 3 6 0.04 0.15 -0.03 0.04 0.13 -0.03 0.14 0.11 -0.14 4 6 0.04 -0.15 -0.03 0.04 -0.13 -0.03 -0.14 0.11 0.14 5 6 -0.02 0.05 0.02 -0.03 0.05 0.03 0.13 -0.07 -0.15 6 6 0.01 -0.05 -0.04 -0.01 0.00 0.05 -0.02 0.00 0.02 7 1 -0.12 -0.15 0.08 -0.10 -0.13 0.06 -0.09 -0.42 0.04 8 1 -0.06 -0.05 0.02 -0.04 -0.06 0.02 0.13 -0.09 -0.23 9 1 0.23 -0.24 0.31 -0.21 0.13 -0.42 -0.09 0.04 -0.28 10 1 -0.31 -0.26 0.18 0.32 0.15 -0.25 0.15 0.10 -0.11 11 1 -0.12 0.15 0.08 -0.10 0.13 0.06 0.09 -0.42 -0.04 12 1 -0.06 0.05 0.02 -0.04 0.06 0.02 -0.13 -0.09 0.23 13 1 -0.31 0.26 0.18 0.32 -0.15 -0.25 -0.15 0.10 0.11 14 1 0.23 0.24 0.31 -0.21 -0.13 -0.42 0.09 0.04 0.28 15 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 0.01 0.00 0.00 16 6 0.00 0.08 -0.01 0.00 0.07 -0.01 -0.01 0.00 0.00 17 1 -0.04 0.03 0.08 -0.02 0.02 0.06 -0.02 0.01 0.00 18 1 -0.04 -0.03 0.08 -0.02 -0.02 0.06 0.02 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.8866 1905.2384 3035.2499 Red. masses -- 12.7125 12.5293 1.0748 Frc consts -- 25.5482 26.7964 5.8339 IR Inten -- 555.1324 253.6241 11.6335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 7 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 9 1 -0.01 -0.02 -0.03 -0.01 0.03 0.02 0.11 0.04 -0.02 10 1 0.02 0.00 -0.02 -0.01 0.02 0.01 -0.48 0.22 -0.45 11 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 13 1 -0.02 0.00 0.02 -0.01 -0.02 0.01 0.48 0.22 0.45 14 1 0.01 -0.02 0.03 -0.01 -0.03 0.02 -0.11 0.04 0.02 15 6 -0.03 0.05 0.03 -0.03 0.04 0.02 0.00 0.00 0.00 16 6 0.03 0.05 -0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 17 1 0.04 -0.11 -0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 18 1 -0.04 -0.11 0.05 0.06 0.12 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 20 6 -0.23 -0.50 0.17 0.21 0.53 -0.15 0.00 0.00 0.00 21 8 0.13 0.34 -0.09 -0.12 -0.32 0.08 0.00 0.00 0.00 22 6 0.23 -0.50 -0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 23 8 -0.13 0.34 0.09 -0.12 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4146 3102.2805 3115.5569 Red. masses -- 1.0708 1.0903 1.0929 Frc consts -- 5.8782 6.1824 6.2505 IR Inten -- 28.7442 3.3928 9.6850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.25 -0.21 10 1 0.47 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.48 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 14 1 -0.17 0.06 0.04 -0.61 0.25 0.21 0.60 -0.25 -0.21 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7142 3184.7937 3195.2573 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4397 6.5046 6.5729 IR Inten -- 1.0194 7.2284 15.7557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 3 6 0.03 -0.03 -0.04 -0.02 0.02 0.03 0.01 -0.01 -0.02 4 6 -0.03 -0.03 0.04 -0.02 -0.02 0.03 -0.01 -0.01 0.02 5 6 0.00 0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 0.32 0.46 0.24 -0.24 -0.35 -0.14 0.14 0.20 8 1 -0.03 -0.29 -0.03 0.06 0.50 0.05 0.08 0.63 0.06 9 1 -0.01 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 0.32 0.32 -0.46 0.24 0.24 -0.34 0.15 0.14 -0.21 12 1 0.03 -0.29 0.03 0.06 -0.51 0.05 -0.08 0.63 -0.06 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 14 1 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7721 3266.1997 3279.3252 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8492 6.9619 IR Inten -- 13.3736 1.4663 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.48 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.48 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 16 6 0.00 0.00 0.00 -0.02 0.03 0.05 0.02 -0.04 -0.05 17 1 0.00 0.00 0.00 -0.20 -0.42 0.54 -0.20 -0.42 0.53 18 1 0.00 0.00 0.00 0.20 -0.41 -0.53 -0.20 0.42 0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.142832104.251062731.83092 X 1.00000 0.00000 0.00015 Y 0.00000 1.00000 0.00000 Z -0.00015 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19587 0.85766 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.9 (Joules/Mol) 113.76671 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.47 156.94 195.24 232.51 261.28 (Kelvin) 321.41 342.33 524.03 585.41 596.10 759.61 804.52 852.29 865.24 902.97 1019.63 1054.05 1070.86 1100.65 1190.10 1206.00 1206.60 1257.12 1285.05 1291.71 1309.99 1376.97 1411.63 1418.16 1472.69 1477.15 1516.68 1537.85 1546.60 1603.33 1699.88 1707.31 1774.49 1823.84 1854.57 1895.11 1931.32 1971.07 2022.84 2057.89 2128.36 2192.69 2209.54 2241.04 2286.83 2657.25 2741.21 4367.04 4391.74 4463.48 4482.59 4566.26 4582.20 4597.26 4606.63 4699.33 4718.21 Zero-point correction= 0.181299 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.075 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.844 28.097 Vibration 1 0.596 1.976 4.697 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192227D-66 -66.716186 -153.619695 Total V=0 0.473472D+17 16.675295 38.396285 Vib (Bot) 0.195214D-80 -80.709489 -185.840466 Vib (Bot) 1 0.388832D+01 0.589762 1.357978 Vib (Bot) 2 0.187801D+01 0.273698 0.630214 Vib (Bot) 3 0.150013D+01 0.176130 0.405554 Vib (Bot) 4 0.125037D+01 0.097040 0.223442 Vib (Bot) 5 0.110540D+01 0.043518 0.100203 Vib (Bot) 6 0.884180D+00 -0.053459 -0.123095 Vib (Bot) 7 0.824880D+00 -0.083609 -0.192517 Vib (Bot) 8 0.501826D+00 -0.299447 -0.689503 Vib (Bot) 9 0.435838D+00 -0.360675 -0.830484 Vib (Bot) 10 0.425647D+00 -0.370950 -0.854144 Vib (Bot) 11 0.303497D+00 -0.517846 -1.192384 Vib (Bot) 12 0.278175D+00 -0.555682 -1.279504 Vib (Bot) 13 0.254046D+00 -0.595088 -1.370241 Vib (Bot) 14 0.247948D+00 -0.605640 -1.394537 Vib (V=0) 0.480830D+03 2.681992 6.175514 Vib (V=0) 1 0.442034D+01 0.645455 1.486216 Vib (V=0) 2 0.244343D+01 0.388000 0.893404 Vib (V=0) 3 0.208127D+01 0.318327 0.732976 Vib (V=0) 4 0.184664D+01 0.266382 0.613366 Vib (V=0) 5 0.171322D+01 0.233813 0.538374 Vib (V=0) 6 0.151576D+01 0.180631 0.415919 Vib (V=0) 7 0.146459D+01 0.165715 0.381573 Vib (V=0) 8 0.120840D+01 0.082210 0.189296 Vib (V=0) 9 0.116329D+01 0.065688 0.151253 Vib (V=0) 10 0.115664D+01 0.063198 0.145519 Vib (V=0) 11 0.108490D+01 0.035391 0.081490 Vib (V=0) 12 0.107217D+01 0.030265 0.069687 Vib (V=0) 13 0.106084D+01 0.025649 0.059059 Vib (V=0) 14 0.105810D+01 0.024528 0.056477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105436D+07 6.022987 13.868441 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006563 0.000007255 -0.000004598 2 6 0.000000018 0.000010829 -0.000001098 3 6 -0.000015548 -0.000001057 -0.000013750 4 6 -0.000002545 0.000004011 0.000001152 5 6 0.000011881 -0.000007691 0.000032172 6 6 -0.000016362 -0.000006461 -0.000001216 7 1 -0.000000540 -0.000002208 -0.000000866 8 1 0.000001549 0.000004096 0.000004843 9 1 0.000000740 0.000004423 -0.000003514 10 1 -0.000002263 -0.000000979 -0.000004260 11 1 0.000003988 -0.000002871 -0.000004279 12 1 -0.000000726 0.000003513 -0.000010421 13 1 -0.000007248 -0.000003032 -0.000008373 14 1 0.000005476 -0.000003458 -0.000003976 15 6 0.000025543 -0.000002027 -0.000036515 16 6 -0.000018145 0.000016992 0.000032871 17 1 0.000003652 -0.000004041 0.000004317 18 1 0.000000641 -0.000001876 -0.000004322 19 8 0.000000849 0.000013059 0.000008281 20 6 0.000011260 -0.000006487 0.000013209 21 8 0.000002067 -0.000003603 -0.000008635 22 6 -0.000008673 -0.000021805 0.000004856 23 8 -0.000002177 0.000003419 0.000004122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036515 RMS 0.000010590 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016925 RMS 0.000004425 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02285 0.02598 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05816 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09446 0.10768 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23433 Eigenvalues --- 0.24005 0.25082 0.25556 0.26363 0.27709 Eigenvalues --- 0.28981 0.32630 0.33004 0.33405 0.34285 Eigenvalues --- 0.34290 0.34510 0.35676 0.35821 0.35945 Eigenvalues --- 0.35994 0.37651 0.37711 0.40605 0.41701 Eigenvalues --- 0.44488 0.90754 0.91719 Eigenvectors required to have negative eigenvalues: R14 R7 D67 D69 D38 1 -0.56511 -0.56477 0.14572 -0.14561 0.13618 D19 D44 D1 D41 D20 1 -0.13613 -0.12927 0.12918 0.12455 -0.12452 Angle between quadratic step and forces= 61.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015536 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86202 0.00000 0.00000 0.00003 0.00003 2.86205 R2 2.94487 0.00001 0.00000 0.00005 0.00005 2.94492 R3 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R4 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R5 2.62931 0.00002 0.00000 0.00007 0.00007 2.62938 R6 2.05499 0.00000 0.00000 0.00001 0.00001 2.05500 R7 4.32920 0.00000 0.00000 -0.00065 -0.00065 4.32855 R8 2.65213 0.00001 0.00000 0.00000 0.00000 2.65213 R9 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R10 2.62938 0.00001 0.00000 0.00000 0.00000 2.62938 R11 2.05545 0.00000 0.00000 0.00001 0.00001 2.05545 R12 2.86212 -0.00002 0.00000 -0.00008 -0.00008 2.86204 R13 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R14 4.32791 0.00000 0.00000 0.00064 0.00064 4.32855 R15 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R16 2.06644 0.00001 0.00000 0.00002 0.00002 2.06646 R17 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R18 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R19 2.79576 0.00000 0.00000 -0.00005 -0.00005 2.79571 R20 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R21 2.79563 0.00001 0.00000 0.00007 0.00007 2.79571 R22 2.64602 0.00000 0.00000 -0.00007 -0.00007 2.64595 R23 2.64584 0.00001 0.00000 0.00010 0.00010 2.64594 R24 2.27173 -0.00001 0.00000 -0.00001 -0.00001 2.27172 R25 2.27173 0.00000 0.00000 -0.00001 -0.00001 2.27172 A1 1.96955 0.00000 0.00000 0.00002 0.00002 1.96957 A2 1.93411 0.00000 0.00000 -0.00003 -0.00003 1.93408 A3 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A4 1.94922 0.00000 0.00000 0.00003 0.00003 1.94925 A5 1.90621 0.00000 0.00000 -0.00003 -0.00003 1.90618 A6 1.83985 0.00000 0.00000 0.00002 0.00002 1.83987 A7 2.08274 0.00000 0.00000 -0.00004 -0.00004 2.08270 A8 2.02660 0.00000 0.00000 -0.00008 -0.00008 2.02652 A9 1.73078 -0.00001 0.00000 -0.00007 -0.00007 1.73072 A10 2.08814 0.00000 0.00000 0.00002 0.00002 2.08817 A11 1.65416 0.00001 0.00000 0.00021 0.00021 1.65437 A12 1.71663 0.00000 0.00000 0.00007 0.00007 1.71670 A13 2.06958 -0.00001 0.00000 -0.00005 -0.00005 2.06954 A14 2.09745 0.00001 0.00000 0.00004 0.00004 2.09749 A15 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A16 2.06949 0.00001 0.00000 0.00005 0.00005 2.06954 A17 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A18 2.09754 -0.00001 0.00000 -0.00005 -0.00005 2.09749 A19 2.08269 0.00000 0.00000 0.00001 0.00001 2.08270 A20 2.08821 0.00000 0.00000 -0.00004 -0.00004 2.08817 A21 1.65448 0.00000 0.00000 -0.00011 -0.00011 1.65437 A22 2.02639 0.00001 0.00000 0.00013 0.00013 2.02652 A23 1.73073 0.00000 0.00000 0.00000 0.00000 1.73072 A24 1.71679 0.00000 0.00000 -0.00010 -0.00010 1.71669 A25 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A26 1.90615 0.00000 0.00000 0.00003 0.00003 1.90618 A27 1.94924 0.00000 0.00000 0.00001 0.00001 1.94925 A28 1.85779 0.00000 0.00000 -0.00006 -0.00006 1.85773 A29 1.93411 -0.00001 0.00000 -0.00003 -0.00003 1.93408 A30 1.83981 0.00000 0.00000 0.00006 0.00006 1.83987 A31 1.86710 -0.00001 0.00000 -0.00023 -0.00023 1.86687 A32 1.58862 0.00000 0.00000 -0.00007 -0.00007 1.58856 A33 1.73333 -0.00001 0.00000 -0.00031 -0.00031 1.73302 A34 2.20568 0.00000 0.00000 0.00015 0.00015 2.20583 A35 1.87244 0.00000 0.00000 0.00009 0.00009 1.87252 A36 2.08123 0.00000 0.00000 0.00006 0.00006 2.08129 A37 1.86664 0.00001 0.00000 0.00023 0.00023 1.86687 A38 1.58844 0.00000 0.00000 0.00012 0.00012 1.58856 A39 1.73271 0.00001 0.00000 0.00032 0.00032 1.73302 A40 2.20599 0.00000 0.00000 -0.00016 -0.00016 2.20583 A41 1.87262 0.00000 0.00000 -0.00010 -0.00010 1.87252 A42 2.08137 0.00000 0.00000 -0.00008 -0.00008 2.08129 A43 1.89920 0.00000 0.00000 -0.00001 -0.00001 1.89919 A44 1.88590 0.00000 0.00000 0.00004 0.00004 1.88594 A45 2.27673 -0.00001 0.00000 -0.00008 -0.00008 2.27664 A46 2.12036 0.00000 0.00000 0.00004 0.00004 2.12041 A47 1.88598 0.00000 0.00000 -0.00004 -0.00004 1.88594 A48 2.27658 0.00000 0.00000 0.00006 0.00006 2.27664 A49 2.12043 0.00000 0.00000 -0.00003 -0.00003 2.12041 D1 0.58793 0.00000 0.00000 -0.00003 -0.00003 0.58791 D2 -2.98769 0.00000 0.00000 -0.00025 -0.00025 -2.98794 D3 -1.17140 0.00000 0.00000 -0.00023 -0.00023 -1.17163 D4 2.78867 0.00000 0.00000 0.00000 0.00000 2.78866 D5 -0.78696 0.00000 0.00000 -0.00022 -0.00022 -0.78718 D6 1.02933 0.00000 0.00000 -0.00020 -0.00020 1.02913 D7 -1.50270 0.00000 0.00000 0.00001 0.00001 -1.50269 D8 1.20486 0.00000 0.00000 -0.00021 -0.00021 1.20465 D9 3.02115 0.00000 0.00000 -0.00020 -0.00020 3.02096 D10 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00002 D11 -2.06262 0.00001 0.00000 0.00017 0.00017 -2.06244 D12 2.19254 0.00000 0.00000 0.00008 0.00008 2.19262 D13 -2.19270 0.00000 0.00000 0.00012 0.00012 -2.19258 D14 2.02797 0.00001 0.00000 0.00018 0.00018 2.02815 D15 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D16 2.06237 0.00000 0.00000 0.00010 0.00010 2.06248 D17 -0.00014 0.00000 0.00000 0.00016 0.00016 0.00002 D18 -2.02817 0.00000 0.00000 0.00006 0.00006 -2.02811 D19 -0.62107 0.00000 0.00000 -0.00013 -0.00013 -0.62120 D20 2.77293 0.00000 0.00000 -0.00011 -0.00011 2.77282 D21 2.96996 0.00000 0.00000 0.00012 0.00012 2.97008 D22 0.08077 0.00000 0.00000 0.00015 0.00015 0.08092 D23 1.18214 -0.00001 0.00000 -0.00009 -0.00009 1.18205 D24 -1.70705 -0.00001 0.00000 -0.00007 -0.00007 -1.70712 D25 1.09211 0.00000 0.00000 0.00024 0.00024 1.09235 D26 -2.94417 0.00000 0.00000 0.00017 0.00017 -2.94400 D27 -0.85196 0.00000 0.00000 0.00015 0.00015 -0.85180 D28 -1.01552 0.00000 0.00000 0.00024 0.00024 -1.01528 D29 1.23138 0.00000 0.00000 0.00017 0.00017 1.23156 D30 -2.95959 0.00001 0.00000 0.00016 0.00016 -2.95943 D31 -3.12603 0.00000 0.00000 0.00015 0.00015 -3.12588 D32 -0.87913 0.00000 0.00000 0.00009 0.00009 -0.87905 D33 1.21308 0.00000 0.00000 0.00007 0.00007 1.21315 D34 -0.00020 0.00000 0.00000 0.00021 0.00021 0.00001 D35 -2.89071 0.00000 0.00000 0.00018 0.00018 -2.89053 D36 2.89035 0.00000 0.00000 0.00019 0.00019 2.89054 D37 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D38 0.62129 0.00000 0.00000 -0.00009 -0.00009 0.62120 D39 -2.97025 0.00000 0.00000 0.00017 0.00017 -2.97008 D40 -1.18203 0.00000 0.00000 -0.00002 -0.00002 -1.18205 D41 -2.77276 0.00000 0.00000 -0.00006 -0.00006 -2.77282 D42 -0.08112 0.00000 0.00000 0.00020 0.00020 -0.08092 D43 1.70711 0.00000 0.00000 0.00001 0.00001 1.70712 D44 -0.58786 0.00000 0.00000 -0.00006 -0.00006 -0.58793 D45 1.50274 0.00000 0.00000 -0.00007 -0.00007 1.50267 D46 -2.78864 0.00000 0.00000 -0.00005 -0.00005 -2.78869 D47 2.98819 0.00000 0.00000 -0.00027 -0.00027 2.98792 D48 -1.20439 0.00000 0.00000 -0.00028 -0.00028 -1.20467 D49 0.78741 0.00000 0.00000 -0.00025 -0.00025 0.78716 D50 1.17180 0.00000 0.00000 -0.00019 -0.00019 1.17161 D51 -3.02078 0.00000 0.00000 -0.00020 -0.00020 -3.02098 D52 -1.02898 0.00000 0.00000 -0.00018 -0.00018 -1.02915 D53 1.01508 0.00000 0.00000 0.00019 0.00019 1.01528 D54 -1.23167 0.00000 0.00000 0.00012 0.00012 -1.23156 D55 2.95933 0.00000 0.00000 0.00010 0.00010 2.95943 D56 -1.09257 0.00000 0.00000 0.00021 0.00021 -1.09235 D57 2.94386 0.00000 0.00000 0.00014 0.00014 2.94400 D58 0.85168 0.00000 0.00000 0.00012 0.00012 0.85180 D59 3.12577 0.00000 0.00000 0.00011 0.00011 3.12588 D60 0.87901 0.00000 0.00000 0.00003 0.00003 0.87904 D61 -1.21317 0.00000 0.00000 0.00001 0.00001 -1.21315 D62 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D63 -1.82073 -0.00001 0.00000 -0.00051 -0.00051 -1.82124 D64 1.84588 0.00000 0.00000 0.00017 0.00017 1.84605 D65 1.82168 0.00000 0.00000 -0.00044 -0.00044 1.82124 D66 0.00071 0.00000 0.00000 -0.00071 -0.00071 0.00000 D67 -2.61587 0.00000 0.00000 -0.00003 -0.00003 -2.61589 D68 -1.84621 0.00000 0.00000 0.00017 0.00017 -1.84605 D69 2.61600 0.00000 0.00000 -0.00010 -0.00010 2.61590 D70 -0.00057 0.00001 0.00000 0.00058 0.00058 0.00000 D71 -1.86516 0.00000 0.00000 -0.00008 -0.00008 -1.86524 D72 1.25487 0.00000 0.00000 -0.00008 -0.00008 1.25479 D73 0.07486 -0.00001 0.00000 -0.00042 -0.00042 0.07445 D74 -3.08829 -0.00001 0.00000 -0.00042 -0.00042 -3.08872 D75 2.73447 0.00000 0.00000 0.00016 0.00016 2.73464 D76 -0.42869 0.00000 0.00000 0.00016 0.00016 -0.42853 D77 1.86543 0.00000 0.00000 -0.00021 -0.00021 1.86523 D78 -1.25447 0.00000 0.00000 -0.00033 -0.00033 -1.25479 D79 -0.07390 -0.00001 0.00000 -0.00055 -0.00055 -0.07445 D80 3.08939 -0.00001 0.00000 -0.00067 -0.00067 3.08871 D81 -2.73475 0.00000 0.00000 0.00010 0.00010 -2.73464 D82 0.42854 0.00000 0.00000 -0.00002 -0.00002 0.42852 D83 0.12204 0.00000 0.00000 0.00029 0.00029 0.12233 D84 -3.03891 0.00000 0.00000 0.00039 0.00039 -3.03852 D85 -0.12240 0.00000 0.00000 0.00007 0.00007 -0.12233 D86 3.03844 0.00000 0.00000 0.00008 0.00008 3.03852 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000814 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-3.282883D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5584 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,16) 2.2909 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4034 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0877 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0877 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0875 -DE/DX = 0.0 ! ! R14 R(5,15) 2.2902 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0979 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0935 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3979 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0801 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4795 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4794 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4002 -DE/DX = 0.0 ! ! R23 R(19,22) 1.4001 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.847 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8163 -DE/DX = 0.0 ! ! A3 A(2,1,10) 106.4403 -DE/DX = 0.0 ! ! A4 A(6,1,9) 111.6823 -DE/DX = 0.0 ! ! A5 A(6,1,10) 109.218 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.4158 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.332 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.1156 -DE/DX = 0.0 ! ! A9 A(1,2,16) 99.1667 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.6418 -DE/DX = 0.0 ! ! A11 A(3,2,16) 94.7764 -DE/DX = 0.0 ! ! A12 A(8,2,16) 98.3555 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.5785 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.1752 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.6477 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.5729 -DE/DX = 0.0 ! ! A17 A(3,4,11) 119.6477 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.18 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.3294 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.6457 -DE/DX = 0.0 ! ! A21 A(4,5,15) 94.7948 -DE/DX = 0.0 ! ! A22 A(6,5,12) 116.1037 -DE/DX = 0.0 ! ! A23 A(6,5,15) 99.1633 -DE/DX = 0.0 ! ! A24 A(12,5,15) 98.3649 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8485 -DE/DX = 0.0 ! ! A26 A(1,6,13) 109.2145 -DE/DX = 0.0 ! ! A27 A(1,6,14) 111.6832 -DE/DX = 0.0 ! ! A28 A(5,6,13) 106.4434 -DE/DX = 0.0 ! ! A29 A(5,6,14) 110.8163 -DE/DX = 0.0 ! ! A30 A(13,6,14) 105.4134 -DE/DX = 0.0 ! ! A31 A(5,15,16) 106.9768 -DE/DX = 0.0 ! ! A32 A(5,15,17) 91.0213 -DE/DX = 0.0 ! ! A33 A(5,15,22) 99.3125 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.3761 -DE/DX = 0.0 ! ! A35 A(16,15,22) 107.2826 -DE/DX = 0.0 ! ! A36 A(17,15,22) 119.2456 -DE/DX = 0.0 ! ! A37 A(2,16,15) 106.9505 -DE/DX = 0.0 ! ! A38 A(2,16,18) 91.0108 -DE/DX = 0.0 ! ! A39 A(2,16,20) 99.2768 -DE/DX = 0.0 ! ! A40 A(15,16,18) 126.3942 -DE/DX = 0.0 ! ! A41 A(15,16,20) 107.2933 -DE/DX = 0.0 ! ! A42 A(18,16,20) 119.2536 -DE/DX = 0.0 ! ! A43 A(20,19,22) 108.8159 -DE/DX = 0.0 ! ! A44 A(16,20,19) 108.0539 -DE/DX = 0.0 ! ! A45 A(16,20,21) 130.4468 -DE/DX = 0.0 ! ! A46 A(19,20,21) 121.4879 -DE/DX = 0.0 ! ! A47 A(15,22,19) 108.0585 -DE/DX = 0.0 ! ! A48 A(15,22,23) 130.4383 -DE/DX = 0.0 ! ! A49 A(19,22,23) 121.4919 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6861 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1822 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -67.1163 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 159.7789 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) -45.0894 -DE/DX = 0.0 ! ! D6 D(9,1,2,16) 58.9765 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -86.0983 -DE/DX = 0.0 ! ! D8 D(10,1,2,8) 69.0335 -DE/DX = 0.0 ! ! D9 D(10,1,2,16) 173.0994 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.0057 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -118.1792 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 125.6232 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) -125.6325 -DE/DX = 0.0 ! ! D14 D(9,1,6,13) 116.1939 -DE/DX = 0.0 ! ! D15 D(9,1,6,14) -0.0037 -DE/DX = 0.0 ! ! D16 D(10,1,6,5) 118.1653 -DE/DX = 0.0 ! ! D17 D(10,1,6,13) -0.0082 -DE/DX = 0.0 ! ! D18 D(10,1,6,14) -116.2059 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -35.5845 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 158.8772 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 170.1662 -DE/DX = 0.0 ! ! D22 D(8,2,3,7) 4.6279 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) 67.7316 -DE/DX = 0.0 ! ! D24 D(16,2,3,7) -97.8067 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) 62.5735 -DE/DX = 0.0 ! ! D26 D(1,2,16,18) -168.6886 -DE/DX = 0.0 ! ! D27 D(1,2,16,20) -48.8135 -DE/DX = 0.0 ! ! D28 D(3,2,16,15) -58.1849 -DE/DX = 0.0 ! ! D29 D(3,2,16,18) 70.553 -DE/DX = 0.0 ! ! D30 D(3,2,16,20) -169.5719 -DE/DX = 0.0 ! ! D31 D(8,2,16,15) -179.1086 -DE/DX = 0.0 ! ! D32 D(8,2,16,18) -50.3707 -DE/DX = 0.0 ! ! D33 D(8,2,16,20) 69.5044 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -0.0116 -DE/DX = 0.0 ! ! D35 D(2,3,4,11) -165.6256 -DE/DX = 0.0 ! ! D36 D(7,3,4,5) 165.6048 -DE/DX = 0.0 ! ! D37 D(7,3,4,11) -0.0092 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 35.5973 -DE/DX = 0.0 ! ! D39 D(3,4,5,12) -170.1828 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -67.7253 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) -158.8675 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -4.6476 -DE/DX = 0.0 ! ! D43 D(11,4,5,15) 97.8099 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -33.6821 -DE/DX = 0.0 ! ! D45 D(4,5,6,13) 86.1009 -DE/DX = 0.0 ! ! D46 D(4,5,6,14) -159.7773 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) 171.2107 -DE/DX = 0.0 ! ! D48 D(12,5,6,13) -69.0063 -DE/DX = 0.0 ! ! D49 D(12,5,6,14) 45.1155 -DE/DX = 0.0 ! ! D50 D(15,5,6,1) 67.1392 -DE/DX = 0.0 ! ! D51 D(15,5,6,13) -173.0777 -DE/DX = 0.0 ! ! D52 D(15,5,6,14) -58.956 -DE/DX = 0.0 ! ! D53 D(4,5,15,16) 58.16 -DE/DX = 0.0 ! ! D54 D(4,5,15,17) -70.5697 -DE/DX = 0.0 ! ! D55 D(4,5,15,22) 169.5572 -DE/DX = 0.0 ! ! D56 D(6,5,15,16) -62.5994 -DE/DX = 0.0 ! ! D57 D(6,5,15,17) 168.6709 -DE/DX = 0.0 ! ! D58 D(6,5,15,22) 48.7978 -DE/DX = 0.0 ! ! D59 D(12,5,15,16) 179.0935 -DE/DX = 0.0 ! ! D60 D(12,5,15,17) 50.3638 -DE/DX = 0.0 ! ! D61 D(12,5,15,22) -69.5093 -DE/DX = 0.0 ! ! D62 D(5,15,16,2) 0.0137 -DE/DX = 0.0 ! ! D63 D(5,15,16,18) -104.3201 -DE/DX = 0.0 ! ! D64 D(5,15,16,20) 105.7611 -DE/DX = 0.0 ! ! D65 D(17,15,16,2) 104.3746 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.0408 -DE/DX = 0.0 ! ! D67 D(17,15,16,20) -149.8781 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -105.7802 -DE/DX = 0.0 ! ! D69 D(22,15,16,18) 149.886 -DE/DX = 0.0 ! ! D70 D(22,15,16,20) -0.0328 -DE/DX = 0.0 ! ! D71 D(5,15,22,19) -106.8657 -DE/DX = 0.0 ! ! D72 D(5,15,22,23) 71.8986 -DE/DX = 0.0 ! ! D73 D(16,15,22,19) 4.2894 -DE/DX = 0.0 ! ! D74 D(16,15,22,23) -176.9463 -DE/DX = 0.0 ! ! D75 D(17,15,22,19) 156.6738 -DE/DX = 0.0 ! ! D76 D(17,15,22,23) -24.5619 -DE/DX = 0.0 ! ! D77 D(2,16,20,19) 106.8813 -DE/DX = 0.0 ! ! D78 D(2,16,20,21) -71.8757 -DE/DX = 0.0 ! ! D79 D(15,16,20,19) -4.2341 -DE/DX = 0.0 ! ! D80 D(15,16,20,21) 177.0088 -DE/DX = 0.0 ! ! D81 D(18,16,20,19) -156.6894 -DE/DX = 0.0 ! ! D82 D(18,16,20,21) 24.5536 -DE/DX = 0.0 ! ! D83 D(22,19,20,16) 6.9924 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) -174.1168 -DE/DX = 0.0 ! ! D85 D(20,19,22,15) -7.013 -DE/DX = 0.0 ! ! 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 8 minutes 44.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 22:35:12 2013.